index
int64 0
3.9M
| SMILES
stringlengths 1
144
| sdf
stringlengths 141
4.31k
| cid
int64 0
75.3M
| dipole x
float64 -26.56
36.9
| dipole y
float64 -30.02
34.3
| dipole z
float64 -38.84
24.5
| homo
float64 -137.32
16.7
| lumo
float64 -57.29
38.7
| Y
float64 0.31
116
| scf energy
float64 -369,036.7
-31.99
|
|---|---|---|---|---|---|---|---|---|---|---|
1,868 | CCCCCCCCCCCCC/C=C/[C@H](O)[C@@H](CO)NC(=O)CCCCCCC | RDKit 3D
30 29 0 0 1 0 0 0 0 0999 V2000
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26 25 1 0
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M END
| 2,508 | 2.797451 | -3.571012 | -0.544883 | -6.397397 | 0.416334 | 6.813731 | -35,426.601118 |
1,871 | C[As]([O])O.[CH3] | RDKit 3D
5 3 0 0 0 0 0 0 0 0999 V2000
0.9943 -0.0194 0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9367 -0.1308 0.1352 As 0 0 0 0 0 3 0 0 0 0 0 0
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3.3259 1.2599 1.2074 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
2 3 1 0
2 5 1 0
M RAD 2 3 2 4 2
M END
| 2,513 | -1.587836 | 2.167549 | -1.897835 | -6.849106 | 0.759198 | 7.608303 | -67,116.58839 |
1,872 | CCOC(=O)NNc1ccc(N(CC)C[C@@H](C)O)nn1 | RDKit 3D
20 20 0 0 1 0 0 0 0 0999 V2000
2.5293 1.4559 1.7090 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8079 0.1209 1.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1582 -0.0051 0.4413 N 0 0 0 0 0 0 0 0 0 0 0 0
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M END
| 2,515 | 0.993638 | 3.578093 | -1.470634 | -5.396018 | -1.088455 | 4.307562 | -26,376.032385 |
1,873 | CC(=O)OC[C@@]1(O)C[C@]23CC[C@H]4c5ccoc5CC[C@@]4(C)[C@@H]2CC[C@H]1C3 | RDKit 3D
26 30 0 0 1 0 0 0 0 0999 V2000
2.2077 2.1753 -2.1852 C 0 0 0 0 0 0 0 0 0 0 0 0
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16 22 1 1
16 11 1 0
17 16 1 0
17 18 1 6
19 18 1 0
20 19 1 1
20 21 1 0
20 6 1 0
23 24 1 0
25 24 2 0
M END
| 2,517 | 1.06919 | -1.292137 | -2.16697 | -5.589218 | -0.021769 | 5.567449 | -31,491.627783 |
1,875 | Cn1c(=O)c2c(ncn2C)n(C)c1=O | RDKit 3D
14 15 0 0 0 0 0 0 0 0999 V2000
1.0148 -0.0386 0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4715 -0.0699 0.0188 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3236 0.9845 0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6075 0.6376 0.0640 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5715 -0.7212 0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0
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14 9 1 0
M END
| 2,519 | -2.036341 | 3.24464 | 0.068448 | -5.962014 | -0.819063 | 5.142952 | -18,513.998711 |
1,876 | COc1ccc(CCN(C)CCC[C@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC | RDKit 3D
33 34 0 0 1 0 0 0 0 0999 V2000
5.5919 2.7711 1.8349 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9445 1.4704 2.3387 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.8104 -1.4818 1.3866 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4833 -2.7759 1.7793 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5027 -2.9765 2.7843 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8878 -1.8654 3.3520 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2256 -0.5676 2.9421 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2418 -4.2735 3.1060 O 0 0 0 0 0 0 0 0 0 0 0 0
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25 26 2 0
25 24 1 0
26 27 1 0
27 30 1 0
27 28 2 0
29 28 1 0
30 31 1 0
32 26 1 0
33 32 1 0
M END
| 2,520 | -1.403639 | -0.20849 | 3.055295 | -5.327989 | 0.111567 | 5.439556 | -39,785.195499 |
1,878 | C=C1/C(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@H]3[C@@H](C)/C=C/[C@H](O)C2CC2)C[C@H](O)C[C@@H]1O | RDKit 3D
30 33 0 0 1 0 0 0 0 0999 V2000
1.6290 1.2448 -0.1195 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.9784 -1.9623 0.1982 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1862 -2.0033 1.7241 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.0274 -4.5651 1.6570 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7632 -4.5048 0.1646 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.9938 -8.1090 -3.6056 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3984 -9.5194 -3.1707 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6850 -9.6017 -1.6613 C 0 0 1 0 0 0 0 0 0 0 0 0
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5.0651 -9.6856 0.2383 C 0 0 0 0 0 0 0 0 0 0 0 0
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2 1 1 6
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13 12 1 6
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13 14 1 0
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14 15 1 0
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21 26 1 0
21 20 2 0
22 21 1 0
23 24 1 0
23 22 1 0
24 25 1 0
25 28 1 1
25 26 1 0
26 27 2 0
23 29 1 6
M END
| 2,522 | -0.777147 | 0.929619 | 0.679317 | -5.436835 | -0.927908 | 4.508927 | -34,790.060961 |
1,879 | C=C1/C(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@H]3[C@@H](C)/C=C/[C@H](O)C2CC2)C[C@H](O)C[C@]1(C)O | RDKit 3D
31 34 0 0 1 0 0 0 0 0999 V2000
3.2778 -0.7042 0.9842 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2431 -0.0740 0.0239 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0505 0.3973 0.8259 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1488 -0.1958 0.8358 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3570 0.2019 1.6539 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2003 1.4817 2.4499 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1100 1.7353 3.6235 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6497 1.4418 3.8582 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5168 0.2415 0.8046 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9342 1.0058 -0.8650 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3631 2.2976 -0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5603 3.4937 -0.6731 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4454 2.8280 -1.4884 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1294 1.5580 -2.0905 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0462 0.6489 -2.7024 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1895 1.4070 -3.7361 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4007 2.7185 -3.1657 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6550 3.5960 -2.5180 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8780 4.8985 -2.8131 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1460 5.6956 -3.7804 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3922 6.9776 -4.1518 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5607 7.8115 -3.6626 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3046 8.4945 -4.8234 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3246 9.2833 -5.6964 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1592 8.4367 -6.2581 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5119 7.6503 -5.1211 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8486 7.5770 -5.0312 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6402 7.4683 -7.3488 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7638 9.3010 -6.9267 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3726 9.3146 -4.3553 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1577 1.9412 -3.1823 C 0 0 0 0 0 0 0 0 0 0 0 0
2 3 1 0
2 1 1 1
3 4 2 0
4 5 1 0
5 6 1 0
6 7 1 0
6 8 1 0
7 8 1 0
5 9 1 6
10 11 1 1
10 2 1 0
12 11 1 0
13 12 1 6
14 31 1 6
14 13 1 0
14 10 1 0
15 14 1 0
16 17 1 0
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18 13 1 0
19 18 2 0
20 19 1 0
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21 22 1 0
23 30 1 1
23 22 1 0
24 23 1 0
25 28 1 6
25 24 1 0
25 26 1 0
26 27 2 0
26 21 1 0
29 25 1 0
M END
| 2,523 | 0.750732 | 0.144721 | 1.979846 | -5.464046 | -0.922466 | 4.54158 | -35,859.89891 |
1,881 | O=P(O)(O)OC(CO)CO | RDKit 3D
10 9 0 0 0 0 0 0 0 0999 V2000
0.7310 -0.3207 0.2502 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6371 0.2242 -1.1748 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9808 0.1648 -1.9083 C 0 0 0 0 0 0 0 0 0 0 0 0
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1 10 1 0
2 1 1 0
3 2 1 0
4 3 1 0
5 2 1 0
6 8 1 0
6 5 1 0
7 6 2 0
9 6 1 0
M END
| 2,526 | 1.456503 | 0.575389 | 2.00139 | -7.62463 | 0.729265 | 8.353895 | -24,830.195374 |
1,882 | CC(C)(CO)[C@H](O)C(=O)NCCCC(=O)O | RDKit 3D
16 15 0 0 1 0 0 0 0 0999 V2000
3.4864 0.5568 2.3684 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1300 -0.3586 1.1849 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0272 -1.6115 1.1989 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6578 -0.7780 1.3209 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2153 -1.4155 0.1173 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3925 0.3831 -0.1720 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4890 1.6079 -0.4298 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9608 2.7417 -0.3005 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2159 1.3623 -0.8312 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3009 2.4411 -1.1729 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0573 2.4320 -0.4440 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1550 1.5666 -1.0827 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0463 0.0739 -0.8084 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3663 -0.4122 0.0678 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8052 -0.7328 -1.5852 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7321 0.8306 -0.2422 O 0 0 0 0 0 0 0 0 0 0 0 0
2 3 1 0
2 4 1 0
2 1 1 0
5 4 1 0
6 2 1 0
7 8 2 0
7 6 1 0
9 7 1 0
10 9 1 0
10 11 1 0
12 13 1 0
12 11 1 0
13 14 2 0
15 13 1 0
6 16 1 1
M END
| 2,527 | -7.499644 | 1.376323 | -1.817787 | -6.470867 | -0.661237 | 5.809631 | -22,405.637096 |
1,885 | COc1ccc(C(=O)/C=C/c2ccc(O)c(O)c2)c(O)c1 | RDKit 3D
21 22 0 0 0 0 0 0 0 0999 V2000
0.5692 0.6272 -0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3266 -0.6730 0.4531 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3951 -1.4329 0.8136 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0882 -2.6962 1.3293 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0974 -3.5700 1.7304 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4604 -3.2013 1.6234 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7257 -1.9193 1.1154 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7354 -1.0360 0.7056 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6628 -4.0182 2.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7565 -3.4547 2.0951 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5467 -5.4793 2.2189 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6393 -6.1925 2.5669 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7330 -7.6286 2.8009 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9918 -8.1758 3.1279 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1416 -9.5345 3.3562 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0352 -10.3973 3.2666 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7837 -9.8692 2.9468 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6351 -8.5058 2.7168 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1793 -11.7309 3.4902 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3308 -10.1520 3.6782 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7623 -4.7880 2.2572 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 21 1 0
6 5 2 0
6 9 1 0
7 6 1 0
8 3 1 0
8 7 2 0
9 10 2 0
9 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
15 20 1 0
16 15 2 0
16 19 1 0
17 16 1 0
18 13 1 0
18 17 2 0
M END
| 2,535 | -1.361006 | 0.758417 | -0.579475 | -5.461325 | -1.678942 | 3.782383 | -27,053.870211 |
1,886 | CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1 | RDKit 3D
29 30 0 0 0 0 0 0 0 0999 V2000
1.8599 -1.0368 6.9844 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2775 -0.7077 6.9388 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8242 -0.1199 8.1500 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9964 -1.0214 5.8142 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4988 -1.5428 4.8263 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4989 -0.6714 5.8347 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0914 -1.0378 4.5943 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3849 -2.3555 4.4583 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2751 -3.1640 5.3533 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9201 -2.6605 3.0708 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4342 -2.8063 3.0696 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2323 -1.9623 2.2906 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6219 -2.0898 2.2663 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2201 -3.0765 3.0486 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4451 -3.9287 3.8356 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0597 -3.7936 3.8431 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5878 -3.3400 3.0360 O 0 0 0 0 0 0 0 0 0 0 0 0
13.5147 -2.3262 3.0855 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2227 -1.1504 3.1376 O 0 0 0 0 0 0 0 0 0 0 0 0
14.8956 -2.8595 3.0689 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1911 -4.2321 2.9938 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5073 -4.6687 2.9832 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5792 -3.7524 3.0309 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2731 -2.3758 3.1244 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9533 -1.9418 3.1412 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8778 -4.2522 3.0737 N 0 0 0 0 0 0 0 0 0 0 0 0
19.8159 -3.8341 2.2957 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7404 -2.8370 1.3322 N 0 0 0 0 0 0 0 0 0 0 0 0
21.0656 -4.4371 2.3617 N 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
2 3 1 0
4 6 1 0
4 2 1 0
5 4 2 0
7 6 1 0
8 7 1 0
8 9 2 0
10 8 1 0
11 10 1 0
11 16 2 0
12 11 1 0
13 12 2 0
13 14 1 0
14 15 2 0
15 16 1 0
17 14 1 0
17 18 1 0
18 19 2 0
20 18 1 0
20 25 1 0
21 20 2 0
22 21 1 0
22 23 2 0
23 26 1 0
23 24 1 0
24 25 2 0
27 29 1 0
27 26 2 0
28 27 1 0
M END
| 2,536 | 4.062038 | 1.70771 | 0.494473 | -5.766092 | -1.107503 | 4.658589 | -37,294.329182 |
1,887 | CC1(C)[C@H]2CC[C@]1(C)C(=O)C2 | RDKit 3D
11 12 0 0 1 0 0 0 0 0999 V2000
0.8247 0.0050 0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3620 0.0273 0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0026 -1.0966 -0.8758 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5054 -0.7393 -2.2975 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5379 0.8202 -2.2921 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9879 1.1950 -0.8388 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4697 0.7911 -0.8197 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4252 1.5367 -0.8101 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5051 -0.7473 -0.8336 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7340 2.6369 -0.4367 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8321 0.0138 1.4757 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
2 11 1 0
3 9 1 6
3 2 1 0
4 5 1 0
4 3 1 0
5 6 1 0
6 7 1 0
6 10 1 1
6 2 1 0
7 8 2 0
9 7 1 0
M END
| 2,537 | -2.410591 | -1.712383 | -0.02699 | -6.234128 | -0.228576 | 6.005553 | -12,678.423172 |
1,888 | CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1 | RDKit 3D
26 30 0 0 1 0 0 0 0 0999 V2000
3.6419 -0.4128 -0.9303 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3356 0.4916 0.2664 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0648 1.3766 0.0765 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8567 2.2548 1.2989 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2314 1.6865 2.3836 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7086 0.2842 2.3082 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2764 -0.0886 0.9740 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8265 0.4791 -0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3735 0.2755 -1.2136 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0240 2.4109 3.6254 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4842 1.9732 4.6443 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5108 3.7211 3.5785 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3922 4.6314 4.7289 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0281 5.8908 4.2016 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2408 7.1191 4.7688 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8843 8.1167 3.9844 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1537 9.4206 4.4739 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7794 10.3543 3.6781 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1643 10.0254 2.3542 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9190 8.7702 1.8465 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2764 7.7837 2.6400 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0578 6.5544 2.0883 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4598 5.6745 2.8596 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1218 4.2986 2.4867 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3106 3.5996 1.3262 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2102 2.1669 -1.0849 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
3 26 1 6
3 2 1 0
3 4 1 0
4 25 1 0
4 5 2 0
5 10 1 0
6 5 1 0
7 6 1 0
8 3 1 0
8 7 1 0
9 8 2 0
10 11 2 0
12 10 1 0
12 13 1 0
14 13 1 0
14 15 2 0
16 17 2 0
16 15 1 0
18 17 1 0
19 18 2 0
20 19 1 0
20 21 2 0
21 16 1 0
22 21 1 0
22 23 2 0
23 14 1 0
24 23 1 0
24 12 1 0
25 24 2 0
M END
| 2,538 | 2.923763 | 4.638532 | 3.230554 | -5.940245 | -2.277593 | 3.662652 | -32,169.376906 |
1,890 | C=C(C)[C@H]1CC=C(C)C[C@@H]1c1c(O)cc(CCCCC)cc1O | RDKit 3D
23 24 0 0 1 0 0 0 0 0999 V2000
0.7496 -0.2614 0.5974 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2670 -0.2473 0.3857 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8160 -1.5759 -0.1504 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3342 -1.5660 -0.3657 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8797 -2.9028 -0.9077 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3773 -2.8874 -1.1259 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2561 -3.1813 -0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6330 -3.1233 -0.2813 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2150 -2.7835 -1.5232 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3059 -2.4652 -2.5546 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9179 -2.5303 -2.3562 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6745 -2.1021 -3.8173 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7451 -2.8262 -1.6050 C 0 0 1 0 0 0 0 0 0 0 0 0
11.3578 -3.2892 -2.9491 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6343 -2.1958 -3.9586 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6043 -0.8989 -3.6065 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2998 -0.4040 -2.2138 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4110 -1.4884 -1.1237 C 0 0 2 0 0 0 0 0 0 0 0 0
12.8279 -1.7388 -0.6120 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9385 -1.4855 -1.3139 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9072 -2.2916 0.7936 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9595 -2.6482 -5.3591 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5001 -3.4172 0.7487 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 4 1 0
6 5 1 0
6 7 2 0
8 7 1 0
8 23 1 0
9 8 2 0
10 11 2 0
10 9 1 0
11 6 1 0
12 10 1 0
13 9 1 6
13 18 1 0
14 13 1 0
15 16 2 0
15 14 1 0
16 17 1 0
17 18 1 0
18 19 1 6
19 21 1 0
20 19 2 0
22 15 1 0
M END
| 2,542 | 0.363068 | -0.23879 | 1.465883 | -5.513027 | 0.318373 | 5.8314 | -26,360.412506 |
1,891 | CCCCCc1cc(O)c2c(c1)OC(C)(C)c1ccc(C)cc1-2 | RDKit 3D
23 25 0 0 0 0 0 0 0 0999 V2000
1.1226 -3.1526 -4.8022 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6539 -3.1496 -4.7524 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2169 -2.4584 -3.5037 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7494 -2.4515 -3.4484 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3047 -1.7492 -2.1921 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8169 -1.7376 -2.1421 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5395 -0.6855 -2.7148 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9318 -0.7066 -2.6962 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6600 -1.7878 -2.1557 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9097 -2.7961 -1.5106 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5149 -2.7769 -1.5196 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4960 -3.8343 -0.8334 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1227 -1.7809 -2.3418 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7493 -0.5414 -2.6136 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1297 -0.5029 -2.8007 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9020 -1.6648 -2.7426 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2989 -2.9065 -2.5344 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9117 -2.9459 -2.3445 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1064 -4.1842 -2.5460 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8761 0.7075 -2.6809 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5874 0.3508 -3.2590 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4098 1.7730 -3.6404 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6484 1.3044 -1.2803 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 11 2 0
7 8 2 0
7 6 1 0
8 9 1 0
9 10 2 0
10 12 1 0
11 10 1 0
13 9 1 0
14 13 2 0
15 16 2 0
15 14 1 0
16 17 1 0
17 18 2 0
18 13 1 0
19 17 1 0
20 14 1 0
20 23 1 0
21 8 1 0
21 20 1 0
22 20 1 0
M END
| 2,543 | 1.841323 | 0.692191 | 0.360675 | -5.559286 | -0.772803 | 4.786483 | -26,296.368863 |
1,892 | C[C@]1(C(=O)O)[C@@H]2CC[C@@H](O2)[C@@]1(C)C(=O)O | RDKit 3D
15 16 0 0 1 0 0 0 0 0999 V2000
0.9422 0.1451 0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4584 -0.0816 0.0690 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9094 -1.2853 0.9577 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2517 -2.6248 0.5721 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0577 -3.0060 -0.7050 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9495 -1.7666 -0.8782 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1489 -0.5020 -1.3278 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1520 -0.7684 -2.4793 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1489 0.5210 -1.9391 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2089 0.1803 -2.4068 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7362 1.8000 -2.0784 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2749 -1.4700 0.5093 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1123 1.2143 0.6172 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5416 2.2875 0.5758 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3548 1.1161 1.0997 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6
2 13 1 0
2 3 1 0
3 4 1 6
5 4 1 0
6 5 1 1
6 12 1 0
7 8 1 6
7 6 1 0
7 2 1 0
9 7 1 0
10 9 2 0
11 9 1 0
12 3 1 0
13 15 1 0
14 13 2 0
M END
| 2,544 | -4.210916 | -5.204538 | 0.571953 | -7.420545 | -0.255787 | 7.164758 | -20,833.31349 |
1,893 | C[C@@]12C(=O)OC(=O)[C@]1(C)[C@@H]1CC[C@@H]2O1 | RDKit 3D
14 16 0 0 1 0 0 0 0 0999 V2000
1.5867 0.7017 -1.4318 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1057 0.0677 -0.1483 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1239 -0.9091 0.6239 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1455 -2.0601 1.0506 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3490 -3.1379 0.7923 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6836 -2.2149 0.8645 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2060 -1.1447 -0.2902 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4617 -0.5043 0.2826 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5760 -0.9500 0.3045 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1755 0.7320 0.8392 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8323 1.0865 0.7169 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4107 2.0918 1.2097 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4410 -1.7239 -1.6777 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1199 -1.2286 1.6809 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6
2 3 1 0
2 11 1 0
3 4 1 1
3 14 1 0
6 5 1 6
5 4 1 0
6 14 1 0
7 13 1 6
7 2 1 0
7 8 1 0
7 6 1 0
8 9 2 0
8 10 1 0
11 10 1 0
11 12 2 0
M END
| 2,545 | -3.601084 | -3.818096 | -3.655523 | -7.156594 | -0.887091 | 6.269503 | -18,748.494681 |
1,898 | COC(=O)[N]/N=C/C1=CN([O])c2ccccc2N1O | RDKit 3D
19 20 0 0 0 0 0 0 0 0999 V2000
1.1768 -0.1650 0.2446 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6027 -0.0830 0.1468 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2738 -0.8935 0.9896 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7382 -1.6484 1.7823 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6581 -0.6972 0.7750 N 0 0 0 0 0 2 0 0 0 0 0 0
5.3242 -1.4650 1.5694 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6568 -1.4473 1.5414 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3539 -2.3009 2.4231 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7736 -2.3175 2.4269 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5036 -3.0987 3.2316 N 0 0 0 0 0 0 0 0 0 0 0 0
8.8237 -3.9626 4.1353 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5622 -4.7897 4.9865 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8936 -5.6282 5.8630 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4872 -5.6400 5.8896 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7441 -4.8248 5.0511 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4130 -3.9693 4.1564 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7208 -3.1385 3.3000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3535 -3.2063 3.3866 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7682 -3.0916 3.2116 O 0 0 0 0 0 1 0 0 0 0 0 0
2 1 1 0
2 3 1 0
3 4 2 0
5 3 1 0
5 6 1 0
7 6 2 0
7 8 1 0
8 9 2 0
8 17 1 0
9 10 1 0
10 11 1 0
11 16 2 0
11 12 1 0
12 13 2 0
13 14 1 0
15 14 2 0
16 15 1 0
17 18 1 0
17 16 1 0
19 10 1 0
M RAD 2 5 2 19 2
M END
| 2,553 | 1.466402 | -2.46493 | 2.54603 | -5.842284 | -2.957878 | 2.884407 | -25,713.003175 |
1,899 | NC(=O)N1c2ccccc2C=Cc2ccccc21 | RDKit 3D
18 20 0 0 0 0 0 0 0 0999 V2000
-3.7202 0.0646 0.7603 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3835 -1.2819 0.5930 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1553 -1.6256 0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2574 -0.6327 -0.3633 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5721 0.7303 -0.1863 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8249 1.0534 0.3708 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6584 1.8146 -0.5428 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6930 1.7995 -0.5477 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5700 0.6899 -0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8304 0.9681 0.3864 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6763 -0.0499 0.8126 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2789 -1.3843 0.6852 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0426 -1.6856 0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1985 -0.6640 -0.3343 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0255 -0.9973 -0.9963 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0771 -1.6258 -2.2473 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1287 -1.9627 -2.7701 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1529 -1.8808 -2.8309 N 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 5 1 0
4 3 2 0
5 6 2 0
6 1 1 0
7 5 1 0
8 7 2 0
8 9 1 0
9 10 1 0
10 11 2 0
12 11 1 0
13 12 2 0
14 9 2 0
14 13 1 0
15 4 1 0
15 14 1 0
16 15 1 0
17 16 2 0
18 16 1 0
M END
| 2,554 | 2.86254 | 1.611311 | 1.350115 | -5.776977 | -1.344242 | 4.432735 | -20,777.621853 |
1,900 | NC(=O)N1c2ccccc2[C@H]2O[C@@H]2c2ccccc21 | RDKit 3D
19 22 0 0 1 0 0 0 0 0999 V2000
3.9396 0.1656 0.5335 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7120 -1.0027 -0.1945 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4326 -1.3181 -0.6488 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3542 -0.4601 -0.4032 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5839 0.7144 0.3663 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8675 1.0030 0.8336 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3325 1.3690 0.8299 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6928 1.5875 -0.1873 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2729 2.6725 0.6482 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7660 0.5674 -0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0374 0.6679 0.5322 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7964 -0.4923 0.7374 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2741 -1.7427 0.4125 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9862 -1.8510 -0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2301 -0.7025 -0.3553 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0699 -0.7923 -1.0103 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0869 -0.9462 -2.4236 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1179 -0.9731 -3.0770 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1473 -1.0102 -3.0324 N 0 0 0 0 0 0 0 0 0 0 0 0
1 6 2 0
2 1 1 0
3 4 1 0
3 2 2 0
4 5 2 0
5 7 1 0
5 6 1 0
8 10 1 0
8 9 1 1
8 7 1 0
7 9 1 6
10 11 2 0
11 12 1 0
13 12 2 0
14 13 1 0
15 14 2 0
15 10 1 0
16 4 1 0
16 15 1 0
17 16 1 0
18 17 2 0
19 17 1 0
M END
| 2,555 | -3.025037 | -2.585131 | 1.209765 | -6.185148 | -0.786409 | 5.398739 | -22,822.249517 |
1,901 | O=C(O)[C@@]1(O)C[C@@H](CP(=O)(O)O)[C@H](O)[C@H](O)C1 | RDKit 3D
17 17 0 0 1 0 0 0 0 0999 V2000
0.6926 0.7894 -0.5242 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7859 0.7462 -0.0942 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4128 -0.6386 -0.3847 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5827 -1.7797 0.2348 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8965 -1.7099 -0.1575 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5187 -0.3295 0.1231 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9671 -0.3194 -0.4178 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2246 -0.2195 -1.5926 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9154 -0.4716 0.5253 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5607 -0.1823 1.5767 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7718 -1.7854 1.6569 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7382 -0.7103 0.1209 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6432 1.8861 -0.6853 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5806 2.0858 -2.4916 P 0 0 0 0 0 0 0 0 0 0 0 0
-1.5880 0.8667 -3.3450 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8168 3.0993 -2.8189 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2689 3.0353 -2.6455 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 6 1 0
3 2 1 0
3 12 1 1
3 4 1 0
4 11 1 1
5 6 1 0
5 4 1 0
6 7 1 0
6 10 1 1
7 9 1 0
8 7 2 0
2 13 1 6
14 13 1 0
15 14 2 0
16 14 1 0
17 14 1 0
M END
| 2,556 | -0.419128 | 2.51725 | 2.820968 | -7.104893 | -0.136057 | 6.968836 | -34,207.140391 |
1,905 | CCN(CC)CCOCCOC(=O)C1(c2ccccc2)CCCC1 | RDKit 3D
24 25 0 0 0 0 0 0 0 0999 V2000
3.7895 -1.7907 -0.8643 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7551 -1.0400 0.4689 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9836 0.3967 0.3095 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3599 1.2266 1.3427 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8304 1.0010 2.7908 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3623 0.7735 -0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4074 1.7520 -1.1776 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7570 2.1374 -1.3822 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9260 3.0295 -2.4648 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4212 3.3020 -2.5821 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6751 4.3091 -3.5825 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8016 3.8835 -4.8627 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7210 2.7194 -5.1949 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0356 5.0575 -5.8124 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1893 5.9715 -5.3150 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7684 6.6529 -6.5830 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2252 5.8362 -7.7899 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5963 4.5730 -7.1765 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6832 5.7709 -6.0035 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4986 7.1411 -5.7851 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2542 7.7412 -5.9968 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1674 6.9809 -6.4244 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3356 5.6117 -6.6424 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5791 5.0172 -6.4374 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
3 2 1 0
3 4 1 0
4 5 1 0
6 3 1 0
7 6 1 0
8 7 1 0
9 8 1 0
10 9 1 0
11 10 1 0
12 11 1 0
13 12 2 0
14 15 1 0
14 12 1 0
16 15 1 0
17 18 1 0
17 16 1 0
18 14 1 0
19 14 1 0
19 20 2 0
21 20 1 0
22 21 2 0
23 24 2 0
23 22 1 0
24 19 1 0
M END
| 2,562 | -0.771177 | 1.361777 | 0.924162 | -5.474931 | -0.204085 | 5.270845 | -28,876.947206 |
1,906 | C[C@](Cc1ccc(O)c(O)c1)(NN)C(=O)O | RDKit 3D
16 16 0 0 1 0 0 0 0 0999 V2000
1.0638 1.3937 -0.4031 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1320 2.2328 0.8873 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8665 1.4235 1.9914 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8100 2.0175 3.3875 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8502 1.5601 4.3083 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7885 2.0863 5.5936 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6827 3.0912 5.9968 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6334 3.5522 5.0902 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6979 3.0206 3.8003 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6245 3.6055 7.2589 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1185 1.6909 6.5560 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9535 3.5184 0.5494 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1631 3.5444 0.6354 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2616 4.5706 0.0958 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2487 2.4553 1.3876 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0257 3.3231 0.4847 N 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6
2 15 1 0
2 3 1 0
3 4 1 0
4 9 2 0
4 5 1 0
5 6 2 0
6 7 1 0
6 11 1 0
7 10 1 0
8 7 2 0
9 8 1 0
12 13 2 0
12 2 1 0
14 12 1 0
16 15 1 0
M END
| 2,563 | -6.39869 | -3.392455 | 0.108658 | -5.619151 | 0.081634 | 5.700785 | -21,765.0437 |
1,907 | CN(C)CCO[C@@H](c1ccc(Cl)cc1)c1ccccn1 | RDKit 3D
20 21 0 0 1 0 0 0 0 0999 V2000
8.6852 8.7907 1.8575 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3307 8.7302 0.4424 N 0 0 0 0 0 0 0 0 0 0 0 0
8.4089 10.0532 -0.1634 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1172 7.7561 -0.3109 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7729 6.2996 -0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3971 5.8698 1.1931 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0912 4.5319 1.5534 C 0 0 1 0 0 0 0 0 0 0 0 0
9.8249 3.5063 0.6884 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0857 3.7922 0.1539 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7738 2.8450 -0.6039 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1924 1.5962 -0.8187 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9400 1.2854 -0.2919 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2625 2.2466 0.4576 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0536 0.3941 -1.7749 Cl 0 0 0 0 0 0 0 0 0 0 0 0
9.4424 4.3402 3.0265 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3160 5.1979 3.7013 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6011 4.9346 5.0404 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0097 3.8317 5.6543 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1510 3.0386 4.8923 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8665 3.2785 3.6080 N 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 5 1 0
4 2 1 0
5 6 1 0
7 6 1 6
7 15 1 0
8 7 1 0
9 8 2 0
10 9 1 0
11 10 2 0
11 12 1 0
12 13 2 0
13 8 1 0
14 11 1 0
15 20 1 0
15 16 2 0
16 17 1 0
17 18 2 0
19 18 1 0
20 19 2 0
M END
| 2,564 | 0.035519 | 2.183725 | 1.454102 | -5.744323 | -0.794572 | 4.949751 | -34,450.782524 |
1,909 | O=C(O)C1(C(=O)O)CCC1 | RDKit 3D
10 10 0 0 0 0 0 0 0 0999 V2000
0.0463 1.0561 -0.1215 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8832 -0.2351 0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3879 -1.1201 -0.2776 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2402 0.1976 -0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6667 -2.1836 0.8088 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6600 -1.8546 1.9742 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9109 -3.4449 0.4404 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4086 -1.6131 -1.7043 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6283 -2.7602 -2.0725 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1538 -0.6451 -2.6028 O 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0
1 2 1 0
3 4 1 0
3 2 1 0
3 5 1 0
5 6 2 0
7 5 1 0
8 3 1 0
9 8 2 0
10 8 1 0
M END
| 2,568 | 0.774235 | 2.61794 | -4.326562 | -7.298093 | -0.876207 | 6.421887 | -14,540.29815 |
1,910 | CO[C@H](COC(N)=O)C1=C(N2CC2)C(=O)C(C)=C(N2CC2)C1=O | RDKit 3D
23 25 0 0 1 0 0 0 0 0999 V2000
0.7367 -0.2011 0.4804 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2078 -0.0493 0.1938 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7843 1.1300 -0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2422 1.2042 -0.5681 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6972 2.2930 -0.9326 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0826 0.0058 -0.4938 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5248 -1.1765 -0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0408 -1.2448 0.3074 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5681 -2.3152 0.6875 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1831 -2.3378 0.2091 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8093 -3.7131 -0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1312 -3.1765 -0.4880 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5435 0.2506 -0.8729 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4687 0.4673 0.3233 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3736 -0.6095 1.2629 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5298 -1.2313 1.6223 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6468 -0.9246 1.2563 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2370 -2.2463 2.4893 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1142 -0.7560 -1.7058 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6980 -0.6611 -3.0559 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0547 2.2893 -0.3409 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2362 2.9426 0.6736 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4437 3.6144 0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0
2 8 1 0
2 1 1 0
3 2 2 0
4 6 1 0
4 3 1 0
5 4 2 0
6 7 2 0
7 10 1 0
7 8 1 0
8 9 2 0
11 10 1 0
12 11 1 0
12 10 1 0
13 6 1 0
13 14 1 1
14 15 1 0
15 16 1 0
16 18 1 0
17 16 2 0
19 13 1 0
20 19 1 0
21 3 1 0
21 23 1 0
21 22 1 0
23 22 1 0
M END
| 2,569 | -2.848101 | -0.902596 | 0.392405 | -5.757929 | -2.685764 | 3.072165 | -30,566.498219 |
1,911 | CC1(C)N([O])[C](c2ccc(C(=O)O)cc2)N(O)C1(C)C | RDKit 3D
20 21 0 0 1 0 0 0 0 0999 V2000
1.0553 -0.3102 -0.2771 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5138 -0.0204 0.1257 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0975 1.2107 -0.6369 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5432 0.5430 -1.9203 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7610 -0.7486 -1.7253 C 0 0 0 0 0 3 0 0 0 0 0 0
3.4369 -1.0976 -0.3876 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7880 -2.3824 -0.3275 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4167 -1.6363 -2.6749 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4995 -1.2947 -4.0405 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1524 -2.1356 -4.9352 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7508 -3.3275 -4.5038 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6573 -3.6748 -3.1482 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0068 -2.8454 -2.2483 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4652 -4.2723 -5.4192 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6656 -5.4344 -5.1521 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9012 -3.7659 -6.6060 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8377 1.2662 -2.9314 O 0 0 0 0 0 1 0 0 0 0 0 0
2.1169 2.3352 -0.9629 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3736 1.7928 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6226 0.0567 1.6502 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 20 1 0
3 19 1 0
3 2 1 0
4 5 1 0
4 3 1 0
5 8 1 0
5 6 1 0
6 7 1 0
6 2 1 0
8 13 1 0
9 8 2 0
10 11 2 0
10 9 1 0
11 12 1 0
12 13 2 0
14 15 2 0
14 11 1 0
16 14 1 0
17 4 1 0
18 3 1 0
M RAD 2 5 2 17 2
M END
| 2,570 | -2.473826 | 3.701422 | 5.450701 | -5.404181 | -1.866701 | 3.53748 | -25,976.574786 |
1,914 | CCC[C@@](C)(COC(N)=O)COC(=O)NC(C)C | RDKit 3D
18 17 0 0 1 0 0 0 0 0999 V2000
0.8169 -1.4995 2.2250 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3031 -1.7142 1.9132 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9914 -0.4028 1.5019 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4911 -0.4791 1.1159 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7177 -1.4239 -0.0808 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0030 0.9331 0.7613 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2647 1.5143 -0.3321 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4795 2.5880 -0.0394 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3722 3.1126 1.0526 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7955 2.9730 -1.1608 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3648 -0.9861 2.2806 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3121 -0.0893 3.4071 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8018 -0.5780 4.5749 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3890 -1.7162 4.7307 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8334 0.3638 5.5574 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2082 1.7783 5.4363 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0340 2.6516 4.9711 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7758 2.2482 6.7799 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 5 1 6
4 3 1 0
4 11 1 0
6 4 1 0
7 8 1 0
7 6 1 0
8 9 2 0
10 8 1 0
11 12 1 0
12 13 1 0
13 14 2 0
13 15 1 0
16 15 1 0
16 18 1 0
17 16 1 0
M END
| 2,576 | 0.918802 | 2.195023 | -2.090904 | -6.69128 | 1.412271 | 8.10355 | -24,005.608917 |
1,915 | CCCCCCNC(=O)n1cc(F)c(=O)[nH]c1=O | RDKit 3D
18 18 0 0 0 0 0 0 0 0999 V2000
2.0492 -2.1370 0.4892 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9638 -0.8967 -0.4085 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6830 -1.0361 -1.7606 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2084 -1.1796 -1.6623 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8902 -1.2464 -3.0348 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4138 -1.3908 -2.9249 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0867 -1.4274 -4.2218 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2518 -2.5850 -4.8794 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9325 -3.6933 -4.4823 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8992 -2.4778 -6.1995 N 0 0 0 0 0 0 0 0 0 0 0 0
8.1012 -3.6944 -6.8513 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6698 -3.7764 -8.0648 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1159 -2.5915 -8.7905 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6379 -2.5568 -9.8868 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8647 -1.4201 -8.0488 N 0 0 0 0 0 0 0 0 0 0 0 0
8.2866 -1.2729 -6.8030 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1416 -0.1619 -6.3032 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8527 -4.9577 -8.6653 F 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 4 1 0
3 2 1 0
5 6 1 0
5 4 1 0
7 6 1 0
8 9 2 0
8 7 1 0
10 8 1 0
11 10 1 0
12 11 2 0
13 12 1 0
13 15 1 0
14 13 2 0
15 16 1 0
16 17 2 0
16 10 1 0
18 12 1 0
M END
| 2,577 | -1.554197 | 2.19304 | 2.989805 | -6.952509 | -1.567376 | 5.385133 | -24,997.126725 |
1,920 | CC(C)(C)NC[C@H](O)COc1cccc2c1CCC(=O)N2 | RDKit 3D
21 22 0 0 1 0 0 0 0 0999 V2000
8.8622 -3.3818 -1.1314 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9711 -3.5931 -2.3745 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2984 -2.5391 -3.4461 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2252 -4.9940 -2.9562 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5216 -3.5395 -2.0568 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0114 -2.3709 -1.3277 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4979 -2.2290 -1.5921 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2343 -1.6331 -2.9755 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8293 -1.4940 -3.1367 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3422 -0.9830 -4.3058 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1460 -0.5777 -5.3796 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5392 -0.0836 -6.5367 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1570 0.0223 -6.6343 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3659 -0.3822 -5.5500 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9414 -0.8922 -4.3790 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0335 -1.3632 -3.2670 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2493 -0.5202 -3.2111 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9164 -0.3582 -4.5681 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1206 -0.2453 -4.7347 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0354 -0.3000 -5.6313 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8426 -3.4789 -1.4234 O 0 0 0 0 0 0 0 0 0 0 0 0
2 5 1 0
2 1 1 0
3 2 1 0
4 2 1 0
5 6 1 0
7 21 1 6
7 6 1 0
8 7 1 0
9 8 1 0
10 9 1 0
11 10 2 0
12 11 1 0
13 12 2 0
13 14 1 0
14 15 2 0
15 10 1 0
15 16 1 0
16 17 1 0
18 17 1 0
19 18 2 0
20 14 1 0
20 18 1 0
M END
| 2,583 | 6.601419 | -0.452679 | -0.046656 | -5.747045 | -0.19048 | 5.556565 | -26,104.937979 |
1,922 | C=C/C(C)=C/C[C@@]1(C)[C@H]2C[C@H](OC(=O)c3ccc(O)c(OC)c3)C=C3[C@@H](OC(C)=O)O[C@H](OC(C)=O)[C@@]32CC[C@@H]1C | RDKit 3D
41 44 0 0 1 0 0 0 0 0999 V2000
0.6013 0.6681 0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0882 0.4697 -0.1946 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9840 0.5405 1.0777 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5647 -0.8015 1.5641 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6490 -2.0341 1.3105 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1217 -2.0910 -0.1768 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3785 -0.8032 -1.0538 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4060 -0.8432 -2.2566 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8300 -0.7514 -1.6515 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1257 0.4260 -2.5439 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5002 0.4161 -3.8391 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6226 -0.8189 -4.7052 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8128 1.6820 -4.5394 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4281 2.7496 -4.0165 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5097 -3.4213 -0.8813 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9067 -3.9570 -0.5334 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0051 -4.1483 0.9502 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3989 -3.2783 1.7545 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2411 -3.3914 3.2469 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1512 -2.5594 3.5745 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5513 -2.0328 2.4063 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4750 -2.9071 2.0194 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7790 -2.5975 2.4664 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0536 -1.5818 3.0610 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7499 -3.6953 2.1068 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3660 -2.8470 3.9846 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3628 -3.7102 4.2936 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3874 -4.8706 3.9404 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4146 -3.0312 5.1376 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1026 -5.2596 -1.1420 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5120 -5.2683 -2.4365 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6894 -4.2519 -3.0874 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7151 -6.6400 -2.9579 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5210 -7.7792 -2.1519 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7289 -9.0392 -2.6901 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1303 -9.1839 -4.0383 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3207 -8.0543 -4.8304 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1142 -6.7874 -4.2908 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3292 -10.4215 -4.5549 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5850 -10.2376 -2.0343 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2025 -10.2122 -0.6658 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1
2 3 1 0
3 4 1 0
5 4 1 6
5 18 1 0
5 21 1 0
6 5 1 0
7 8 1 6
7 2 1 0
7 6 1 0
9 7 1 0
10 9 1 0
11 10 2 0
12 11 1 0
13 14 2 0
13 11 1 0
15 16 1 0
6 15 1 6
16 17 1 0
17 18 2 0
18 19 1 0
19 20 1 0
19 26 1 1
21 20 1 0
21 22 1 6
22 23 1 0
23 24 2 0
25 23 1 0
26 27 1 0
27 29 1 0
28 27 2 0
16 30 1 6
31 30 1 0
32 31 2 0
33 31 1 0
33 34 2 0
35 34 1 0
35 40 1 0
36 35 2 0
37 38 2 0
37 36 1 0
38 33 1 0
39 36 1 0
40 41 1 0
M END
| 2,587 | -0.244598 | -2.616245 | 1.085999 | -5.825958 | -1.050359 | 4.775598 | -52,258.854335 |
1,923 | C=C/C(C)=C/C[C@@]1(C)[C@H]2C[C@H](O)C=C3[C@@H](OC(C)=O)O[C@H](OC(C)=O)[C@@]32[C@@H](OC(=O)c2ccc(O)cc2)C[C@@H]1C | RDKit 3D
40 43 0 0 1 0 0 0 0 0999 V2000
-0.0735 -1.5714 -0.9912 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1720 -0.8691 -0.4095 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1791 -0.9207 1.1401 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0408 -2.0137 1.8101 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4414 -3.2152 0.8925 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8031 -2.8274 -0.5960 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5304 -1.3355 -1.0191 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4402 -1.2751 -2.5618 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6926 -0.3704 -0.5878 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4670 1.0917 -0.8612 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0728 1.8953 -1.7640 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1262 1.4387 -2.7446 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6900 3.3129 -1.8017 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1694 4.2483 -2.6345 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1994 -3.3693 -1.0181 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2902 -3.3664 0.0676 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7830 -4.1286 1.2555 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5004 -4.0497 1.5967 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8024 -4.8622 2.6495 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4500 -4.9116 2.2463 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2607 -4.2289 1.0247 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3303 -5.1849 -0.0437 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1517 -5.7189 -0.4886 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9381 -5.3364 -0.1340 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4191 -6.8287 -1.4743 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7881 -4.2012 3.9384 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7964 -4.5056 4.7928 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6989 -5.2707 4.5264 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6447 -3.7654 6.1011 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4692 -4.0351 -0.3839 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2685 -1.4463 2.3471 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1776 -0.8537 3.5670 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1259 -0.7117 4.1634 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4944 -0.3975 4.0769 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5119 0.3663 5.2528 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7116 0.8229 5.7840 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9188 0.5125 5.1428 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9152 -0.2573 3.9717 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7111 -0.7059 3.4462 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1271 0.9287 5.6123 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6
2 3 1 0
3 4 1 0
4 31 1 6
5 21 1 0
5 18 1 1
5 4 1 0
6 5 1 0
7 8 1 6
7 6 1 0
7 9 1 0
7 2 1 0
10 9 1 0
11 10 2 0
12 11 1 0
13 11 1 0
14 13 2 0
6 15 1 1
15 16 1 0
16 17 1 0
17 18 2 0
18 19 1 0
19 26 1 1
20 19 1 0
21 20 1 0
21 22 1 6
23 24 2 0
23 22 1 0
25 23 1 0
26 27 1 0
27 29 1 0
28 27 2 0
16 30 1 6
31 32 1 0
32 34 1 0
32 33 2 0
34 35 2 0
35 36 1 0
37 40 1 0
37 36 2 0
38 37 1 0
39 38 2 0
39 34 1 0
M END
| 2,588 | 2.168945 | 2.806132 | -1.33572 | -5.953851 | -1.091177 | 4.862675 | -51,188.936161 |
1,924 | C=C/C(C)=C/C[C@@]1(C)[C@H]2C[C@H](OC(=O)c3ccc(O)cc3)C=C3[C@@H](OC(C)=O)O[C@H](OC(C)=O)[C@@]32[C@@H](O)C[C@@H]1C | RDKit 3D
40 43 0 0 1 0 0 0 0 0999 V2000
0.5539 0.6086 0.4674 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9901 0.4174 -0.0655 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0352 0.4833 1.0789 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5583 -0.8509 1.6499 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6265 -2.0929 1.3713 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0087 -2.1335 -0.0827 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1882 -0.8399 -0.9666 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1026 -0.8604 -2.0683 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5800 -0.7928 -1.6927 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8196 0.4175 -2.5556 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0239 0.4677 -3.8877 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9623 -0.7194 -4.8248 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3191 1.7544 -4.5566 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0582 2.7567 -4.0652 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3542 -3.4528 -0.8278 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7737 -3.9830 -0.5779 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9536 -4.2029 0.8946 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3905 -3.3502 1.7496 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3220 -3.4963 3.2441 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2592 -2.6690 3.6532 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5934 -2.1123 2.5330 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4945 -2.9679 2.1892 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7262 -2.6713 2.7334 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9496 -1.6787 3.3842 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7256 -3.7487 2.3937 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5052 -2.9656 3.9024 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4750 -3.8600 4.2319 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4401 -5.0329 3.9292 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5835 -3.1828 5.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9418 -5.2760 -1.2127 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2602 -5.2765 -2.5312 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3846 -4.2596 -3.1923 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4389 -6.6479 -3.0652 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7725 -6.7922 -4.4190 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9546 -8.0533 -4.9725 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8023 -9.1931 -4.1710 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4683 -9.0614 -2.8162 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2901 -7.7975 -2.2714 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9666 -10.4559 -4.6533 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8741 -1.0482 1.1307 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1
2 3 1 0
3 4 1 0
5 4 1 0
5 18 1 1
5 21 1 0
6 5 1 0
7 8 1 6
7 6 1 0
7 2 1 0
9 7 1 0
10 9 1 0
11 10 2 0
12 11 1 0
13 14 2 0
13 11 1 0
15 16 1 0
6 15 1 6
16 17 1 0
17 18 2 0
18 19 1 0
19 20 1 0
19 26 1 1
21 20 1 0
21 22 1 6
22 23 1 0
23 24 2 0
25 23 1 0
26 27 1 0
27 29 1 0
28 27 2 0
16 30 1 6
31 30 1 0
32 31 2 0
33 31 1 0
33 38 1 0
34 33 2 0
35 34 1 0
35 36 2 0
36 37 1 0
37 38 2 0
39 36 1 0
4 40 1 6
M END
| 2,589 | 0.082706 | -2.844369 | -1.634012 | -5.662689 | -1.093898 | 4.568792 | -51,189.027927 |
1,925 | O[C@@H]1[C@H](O)[C@@H](O)CN2CC[C@H](O)[C@@H]12 | RDKit 3D
13 14 0 0 1 0 0 0 0 0999 V2000
2.4479 -0.0830 0.4292 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5957 1.1382 0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2438 0.6071 0.2074 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8876 1.4196 -0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1517 0.7376 0.3429 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2602 -0.7193 -0.1551 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9609 -1.5221 0.0868 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2459 -0.7192 -0.4244 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6627 -1.2949 -0.1507 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2625 -1.8593 -1.3084 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0535 -2.7985 -0.5098 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6136 -0.7952 -1.5463 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1157 0.7636 1.7636 O 0 0 0 0 0 0 0 0 0 0 0 0
2 3 1 0
2 1 1 0
3 4 1 0
4 5 1 0
5 13 1 1
6 7 1 0
6 5 1 0
8 9 1 0
8 7 1 0
8 3 1 1
9 1 1 0
9 10 1 6
7 11 1 6
6 12 1 6
M END
| 2,592 | 1.872929 | 3.668706 | -1.360678 | -6.470867 | 1.140157 | 7.611024 | -18,217.340405 |
1,926 | CNC1=CC(=O)c2ccncc2C1=O | RDKit 3D
14 15 0 0 0 0 0 0 0 0999 V2000
1.3049 -0.1743 0.9800 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4225 -0.0776 0.0447 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0017 1.0148 -0.5187 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0603 0.8968 -1.3883 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7222 2.0165 -2.0195 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6705 1.8839 -2.7950 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2025 3.3873 -1.6907 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1238 3.5487 -0.8100 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4616 2.3833 -0.1758 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5179 2.5197 0.5932 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6744 4.8478 -0.5342 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2189 5.9451 -1.0662 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2511 5.7709 -1.9072 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7773 4.5250 -2.2502 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 9 1 0
3 2 1 0
4 3 2 0
5 7 1 0
5 4 1 0
6 5 2 0
7 8 2 0
8 11 1 0
8 9 1 0
9 10 2 0
12 11 2 0
13 12 1 0
14 13 2 0
14 7 1 0
M END
| 2,595 | -1.394906 | -3.326228 | 1.41665 | -6.19059 | -3.001416 | 3.189174 | -17,573.604343 |
1,927 | CNC1=C(Br)C(=O)c2ccncc2C1=O | RDKit 3D
15 16 0 0 0 0 0 0 0 0999 V2000
1.2330 -0.3476 0.2373 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6349 -0.0391 -0.0340 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2631 1.1513 -0.1395 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6157 1.2553 -0.4043 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3461 2.5057 -0.5302 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5479 2.5767 -0.7666 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5383 3.7609 -0.3538 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1656 3.7101 -0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4542 2.4193 0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2552 2.3619 0.2754 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4678 4.9160 0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0430 6.1170 -0.0250 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3594 6.1466 -0.2853 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1483 5.0079 -0.4574 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6607 -0.3365 -0.6316 Br 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
3 9 1 0
4 3 2 0
5 4 1 0
5 7 1 0
6 5 2 0
7 8 2 0
8 9 1 0
8 11 1 0
9 10 2 0
12 11 2 0
13 12 1 0
14 7 1 0
14 13 2 0
15 4 1 0
M END
| 2,596 | -2.231348 | -2.048368 | 0.405915 | -6.28583 | -3.240876 | 3.044954 | -87,596.145026 |
1,928 | CNC1=C(Cl)C(=O)c2ccncc2C1=O | RDKit 3D
15 16 0 0 0 0 0 0 0 0999 V2000
2.6290 1.2755 0.1387 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2792 -0.1402 0.2264 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9817 -1.2342 -0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4850 -2.5138 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1853 -3.7326 -0.3551 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7219 -4.8583 -0.2026 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5481 -3.5495 -0.9583 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0952 -2.2740 -1.1447 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3531 -1.0549 -0.7527 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8226 0.0641 -0.9116 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3719 -2.1690 -1.7136 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0995 -3.2238 -2.0896 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5596 -4.4382 -1.9034 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2982 -4.6560 -1.3466 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8953 -2.7316 0.7279 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
3 4 2 0
3 2 1 0
4 15 1 0
5 6 2 0
5 4 1 0
7 5 1 0
8 7 2 0
8 9 1 0
9 3 1 0
10 9 2 0
11 8 1 0
12 13 1 0
12 11 2 0
13 14 2 0
14 7 1 0
M END
| 2,597 | -0.754769 | 2.981697 | 0.493032 | -6.283109 | -3.229991 | 3.053117 | -30,079.824811 |
1,933 | N#CC(C#N)=NNc1cccc(Cl)c1 | RDKit 3D
14 14 0 0 0 0 0 0 0 0999 V2000
-0.9786 1.3983 0.3615 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3969 1.3372 0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0069 0.0910 -0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2566 -1.0898 -0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1147 -0.9930 0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7500 0.2369 0.3918 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0692 -2.4644 0.2422 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.3990 0.0627 -0.2422 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0514 -1.0558 -0.4209 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3510 -1.0319 -0.6150 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0905 0.1956 -0.6384 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5693 1.2579 -0.6341 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0337 -2.2714 -0.8068 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6185 -3.2643 -0.9665 N 0 0 0 0 0 0 0 0 0 0 0 0
1 6 2 0
2 1 1 0
3 4 1 0
3 2 2 0
4 5 2 0
5 7 1 0
5 6 1 0
8 3 1 0
9 8 1 0
10 9 2 0
11 12 3 0
11 10 1 0
13 10 1 0
14 13 3 0
M END
| 2,603 | -4.25062 | 3.92644 | 0.923523 | -6.742981 | -2.903455 | 3.839526 | -27,894.149517 |
1,934 | N#C/C(=C\c1cc2c3c(c1)CCCN3CCC2)C(=O)O | RDKit 3D
20 22 0 0 0 0 0 0 0 0999 V2000
1.7937 2.0673 -1.6223 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4986 1.0149 -0.7622 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4855 0.0403 -0.2051 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8080 -1.2837 0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8911 -2.2159 0.5649 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4107 -1.7401 0.8499 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7858 -0.4329 0.6065 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1652 0.4928 0.0804 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1900 1.8008 -0.1494 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7053 2.7553 -0.8034 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4802 2.3551 0.2637 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1607 1.5115 1.3376 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1903 0.0453 0.8981 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3518 -3.5577 0.7783 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7386 -4.6763 1.2810 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6066 -4.7390 1.7377 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6956 -4.8866 2.1341 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5489 -5.9379 1.3595 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7043 -6.0054 1.0038 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9237 -7.0320 1.8571 O 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0
1 2 1 0
2 3 1 0
3 4 2 0
3 8 1 0
4 5 1 0
5 14 1 0
5 6 2 0
7 6 1 0
7 13 1 0
8 7 2 0
9 8 1 0
9 11 1 0
10 9 1 0
11 12 1 0
13 12 1 0
14 15 2 0
15 18 1 0
15 16 1 0
16 17 3 0
18 20 1 0
19 18 2 0
M END
| 2,604 | -1.391877 | 9.999848 | -2.215309 | -5.444998 | -2.062623 | 3.382375 | -23,926.877874 |
1,935 | CC1(C)CCC(C)(C)c2cc(C(=O)c3ccc4cc(C(=O)O)ccc4c3)ccc21 | RDKit 3D
29 32 0 0 0 0 0 0 0 0999 V2000
0.5804 -0.4816 -0.9187 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1288 -0.4392 -0.9291 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7002 -1.8748 -0.9297 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6044 -2.5491 0.4345 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4237 -1.8193 1.5216 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1893 -0.2996 1.4365 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6142 0.3317 0.3103 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4568 1.7316 0.3353 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8693 2.5058 1.4065 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4440 1.8900 2.5278 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5980 0.5004 2.5162 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9356 2.7623 3.6381 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2542 3.9258 3.4149 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0413 2.2383 5.0438 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1863 1.2787 5.5562 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2625 0.8774 6.9151 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2510 1.4755 7.7604 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1156 2.4638 7.2125 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0037 2.8461 5.8996 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3273 1.0681 9.1159 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4682 0.1102 9.6251 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5031 -0.4951 8.7754 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3979 -0.1112 7.4614 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5359 -0.3706 11.0440 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1159 -1.4469 11.3976 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1073 0.4685 11.9507 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9793 -2.3814 2.8912 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9335 -2.1099 1.3376 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5921 0.2468 -2.2345 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
2 7 1 0
3 2 1 0
3 4 1 0
4 5 1 0
5 27 1 0
6 5 1 0
6 11 2 0
7 8 2 0
7 6 1 0
8 9 1 0
9 10 2 0
10 12 1 0
11 10 1 0
12 14 1 0
13 12 2 0
14 15 2 0
14 19 1 0
15 16 1 0
16 23 2 0
16 17 1 0
17 20 2 0
18 17 1 0
19 18 2 0
20 21 1 0
21 24 1 0
22 21 2 0
23 22 1 0
24 25 2 0
24 26 1 0
28 5 1 0
29 2 1 0
M END
| 2,605 | -0.395526 | -0.109912 | -3.990553 | -6.506242 | -2.242218 | 4.264024 | -33,528.364951 |
1,939 | N[C@@H](C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1 | RDKit 3D
24 26 0 0 1 0 0 0 0 0999 V2000
-0.0107 0.8189 -4.2700 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3088 0.4515 -3.5841 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5693 0.5373 -2.2628 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5651 1.0438 -1.4319 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5255 1.9191 -1.8166 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4619 1.1624 -3.2043 S 0 0 0 0 0 0 0 0 0 0 0 0
1.1189 1.7284 -0.3783 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0741 0.7435 -0.1633 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4530 0.0207 0.7185 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1403 2.8620 0.5024 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0055 3.4913 0.9128 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1141 3.2390 0.4698 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2341 4.5944 1.9661 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8638 4.6177 3.0191 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3568 5.8423 3.4836 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2943 5.8883 4.5164 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7508 4.7045 5.0967 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2694 3.4771 4.6357 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3327 3.4327 3.6039 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6030 4.4894 2.5241 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9067 0.3061 -1.5925 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7048 -0.5185 -1.9609 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1592 1.1246 -0.5535 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5388 0.0171 -4.7453 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 6 1 0
2 3 2 0
3 21 1 0
3 4 1 0
4 8 1 0
5 4 1 0
5 7 1 0
5 6 1 6
7 8 1 0
7 10 1 1
8 9 2 0
10 11 1 0
11 13 1 0
12 11 2 0
13 20 1 1
13 14 1 0
14 15 2 0
14 19 1 0
15 16 1 0
16 17 2 0
18 17 1 0
19 18 2 0
21 23 1 0
22 21 2 0
24 2 1 0
M END
| 2,609 | 6.594891 | 6.387141 | 2.12892 | -6.492636 | -1.472136 | 5.020501 | -51,797.890164 |
1,940 | CC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1 | RDKit 3D
25 27 0 0 1 0 0 0 0 0999 V2000
0.0295 1.0883 -3.3987 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0146 0.9705 -2.2737 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6579 -0.1580 -1.8823 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4158 -0.0721 -0.6930 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0027 0.5360 0.5807 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5237 0.6453 0.9532 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7819 -0.0587 -0.4097 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7406 -0.4488 -1.0251 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0022 0.0118 2.1391 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6511 0.7065 3.1241 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7986 1.9201 3.1161 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2433 -0.1955 4.2317 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2452 0.4630 5.6005 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1517 1.2004 6.0707 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1327 1.7128 7.3662 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2194 1.4972 8.2205 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3232 0.7684 7.7670 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3260 0.2633 6.4703 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2610 1.9760 9.5005 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6062 -1.5340 4.1978 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9611 2.0306 0.3360 S 0 0 0 0 0 0 0 0 0 0 0 0
1.2963 2.2262 -1.4808 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5678 -1.4834 -2.5517 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0795 -1.7034 -3.6437 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1175 -2.4638 -1.7972 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 22 1 0
3 4 1 0
4 7 1 0
4 5 1 0
5 6 1 0
6 9 1 1
7 6 1 0
8 7 2 0
9 10 1 0
10 12 1 0
11 10 2 0
12 13 1 0
13 14 2 0
13 18 1 0
14 15 1 0
15 16 2 0
16 19 1 0
17 16 1 0
18 17 2 0
12 20 1 1
5 21 1 6
22 21 1 0
23 3 1 0
23 25 1 0
24 23 2 0
M END
| 2,610 | -3.099676 | -1.3181 | 2.451204 | -5.981062 | -1.640847 | 4.340216 | -42,408.511894 |
1,941 | O=C(Cc1cccs1)N[C@H]1C(=O)N2C(C(=O)O)=C(CN3C=CCC=C3)CS[C@H]12 | RDKit 3D
28 31 0 0 1 0 0 0 0 0999 V2000
-2.1633 -1.2621 0.9165 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2995 -1.7886 -0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7417 -0.8809 -1.0456 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9251 0.4750 -0.7423 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8258 1.1055 0.5920 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2689 -0.0260 1.9663 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.8182 2.2120 0.0837 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7647 1.4861 -1.2840 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2275 1.6315 -2.3785 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4623 3.5864 0.1528 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2026 4.4683 0.9143 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1468 4.1052 1.5950 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7906 5.9444 0.8166 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4140 6.2353 0.2916 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0427 6.5375 -0.9959 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3636 6.7368 -1.1534 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0514 6.5818 0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9904 6.1929 1.3350 S 0 0 0 0 0 0 0 0 0 0 0 0
0.0941 -1.2218 -2.2432 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5968 -2.3175 -2.4501 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2375 -0.1816 -3.0619 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1459 -3.2853 -0.3424 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1248 -3.8500 0.6102 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1905 -3.7136 0.3090 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1591 -4.2024 1.1694 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7726 -4.8339 2.3533 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4130 -4.9684 2.6417 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5190 -4.4678 1.7486 C 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0
2 1 1 0
3 4 1 0
3 2 2 0
4 5 1 0
5 6 1 1
7 10 1 6
7 5 1 0
8 4 1 0
8 7 1 0
9 8 2 0
10 11 1 0
11 12 2 0
13 11 1 0
14 13 1 0
14 18 1 0
15 14 2 0
16 15 1 0
16 17 2 0
17 18 1 0
19 3 1 0
20 19 2 0
21 19 1 0
22 2 1 0
22 23 1 0
23 28 1 0
24 23 1 0
24 25 2 0
25 26 1 0
26 27 1 0
28 27 2 0
M END
| 2,611 | 5.971151 | -18.076106 | 1.985546 | -8.141646 | -6.228686 | 1.91296 | -54,317.707604 |
1,945 | Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)[C@H](OC=O)c3ccccc3)[C@H]2SC1 | RDKit 3D
33 36 0 0 1 0 0 0 0 0999 V2000
-4.0847 1.6075 0.7984 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1508 1.5654 1.9102 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8823 2.0211 2.0125 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4371 1.7551 3.2319 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4611 1.1228 3.8710 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4888 1.0032 3.1054 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0433 2.8275 0.6979 S 0 0 0 0 0 0 0 0 0 0 0 0
0.6813 2.9294 1.4153 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0137 4.2891 1.9666 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6175 5.2556 1.2306 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0076 6.4681 1.8080 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9847 6.8102 3.2298 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9753 8.3186 2.8210 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9566 7.7974 1.3584 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8953 8.2858 0.2623 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0727 9.1535 3.2131 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8790 10.2792 3.9764 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7996 10.6034 4.4357 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1782 11.0789 4.2590 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0020 11.3607 3.0231 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5104 12.2074 2.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2626 12.4433 0.8709 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5086 11.8301 0.7076 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0030 10.9861 1.7013 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2532 10.7559 2.8577 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7962 12.3252 4.8599 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6223 12.3124 6.1993 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8532 11.3897 6.9381 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4706 6.1767 4.0423 S 0 0 0 0 0 0 0 0 0 0 0 0
0.6860 4.4562 3.4370 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0466 5.1262 -0.1998 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0733 5.5852 -0.6413 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1610 4.4331 -0.9603 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 6 1 0
3 4 2 0
4 5 1 0
6 5 2 0
7 8 1 0
7 3 1 0
8 9 1 0
9 30 1 0
10 11 1 0
10 9 2 0
11 12 1 0
12 29 1 6
13 16 1 6
13 12 1 0
14 11 1 0
14 13 1 0
15 14 2 0
16 17 1 0
17 19 1 0
17 18 2 0
19 26 1 6
20 19 1 0
21 20 2 0
22 21 1 0
23 22 2 0
23 24 1 0
24 25 2 0
25 20 1 0
26 27 1 0
27 28 2 0
30 29 1 0
31 10 1 0
32 31 2 0
33 31 1 0
M END
| 2,615 | 2.140667 | -1.788053 | -6.174467 | -6.517127 | -1.896634 | 4.620493 | -62,886.201151 |
1,946 | CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)CSc3ccncc3)[C@H]2SC1 | RDKit 3D
28 30 0 0 1 0 0 0 0 0999 V2000
3.8105 -2.2421 -0.5973 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5146 -1.0587 -1.4867 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4189 -0.7508 -1.9036 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6554 -0.3751 -1.7605 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5776 0.7116 -2.7211 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7104 2.0452 -2.0191 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5668 3.0208 -2.4172 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6010 4.2378 -1.6852 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9949 4.4812 -0.3661 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1551 6.0114 -0.6303 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7529 5.5789 -1.9793 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1947 6.1575 -2.9565 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9747 6.7944 0.2439 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4635 7.8740 0.9172 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2847 8.1911 0.8815 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4522 8.6498 1.7953 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1848 8.7788 1.2248 S 0 0 0 0 0 0 0 0 0 0 0 0
8.0893 9.9163 -0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9072 10.4475 -0.6728 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0027 11.3342 -1.7487 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1502 11.7120 -2.3194 N 0 0 0 0 0 0 0 0 0 0 0 0
9.2723 11.1894 -1.8065 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3024 10.3002 -0.7359 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2866 3.8538 -0.3021 S 0 0 0 0 0 0 0 0 0 0 0 0
3.7550 2.1658 -0.8458 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5809 2.8533 -3.5486 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9736 1.7581 -3.8916 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0495 3.9449 -4.1503 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 2 0
4 2 1 0
5 6 1 0
5 4 1 0
6 25 1 0
7 6 2 0
7 8 1 0
8 9 1 0
9 24 1 6
10 9 1 0
10 13 1 1
11 8 1 0
11 10 1 0
12 11 2 0
13 14 1 0
14 16 1 0
15 14 2 0
17 16 1 0
18 17 1 0
19 18 2 0
20 19 1 0
21 22 1 0
21 20 2 0
22 23 2 0
23 18 1 0
25 24 1 0
26 7 1 0
27 26 2 0
28 26 1 0
M END
| 2,616 | 0.805249 | -1.511241 | 6.00886 | -6.781077 | -1.896634 | 4.884444 | -56,328.044982 |
1,950 | CO/N=C(\C(=O)N[C@H]1C(=O)N2C(OC(=O)COC(=O)C(C)(C)C)=C(/C=C/c3scnc3C)CS[C@H]12)c1coc(N)n1 | RDKit 3D
41 44 0 0 1 0 0 0 0 0999 V2000
2.3956 -0.1313 0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8563 0.0665 -0.2534 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5160 1.2797 -0.4102 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2269 0.9638 -0.6654 S 0 0 0 0 0 0 0 0 0 0 0 0
5.8969 -0.7362 -0.5585 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6512 -1.0528 -0.3431 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0562 2.6529 -0.3757 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7686 3.0679 -0.4998 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2674 4.4352 -0.4474 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9104 5.5377 0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2170 6.7262 0.1479 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8861 6.8896 0.7433 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8881 8.3633 0.2141 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3031 8.0252 -0.3652 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1860 8.5922 -0.9553 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8792 9.3383 1.2676 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6892 10.6758 1.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2396 11.1121 -0.0343 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1035 11.5735 2.1823 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5242 12.6800 2.5125 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5623 13.0125 1.7416 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1389 14.2170 2.2465 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2925 11.2400 2.9937 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1211 12.0624 3.6861 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0934 11.2761 4.2902 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7886 10.0115 3.9148 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7392 9.9213 3.1517 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5507 8.9906 4.3980 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2932 5.6072 0.1490 S 0 0 0 0 0 0 0 0 0 0 0 0
0.8698 4.6972 -0.9867 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2634 5.5530 0.3210 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7316 6.1637 1.4435 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0514 6.5490 2.3657 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2501 6.2530 1.3951 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7097 6.6451 0.1063 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0961 5.6496 -0.7482 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1502 4.4871 -0.4094 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3937 6.2016 -2.1411 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0837 5.1065 -2.9701 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0336 6.5804 -2.7811 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2941 7.4516 -2.0473 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 7 1 0
3 2 2 0
4 5 1 0
4 3 1 0
5 6 2 0
6 2 1 0
8 9 1 0
8 7 2 0
9 10 2 0
10 11 1 0
10 31 1 0
11 12 1 0
13 12 1 0
13 16 1 1
14 11 1 0
14 13 1 0
15 14 2 0
17 16 1 0
17 19 1 0
18 17 2 0
19 20 2 0
19 23 1 0
21 22 1 0
21 20 1 0
23 27 1 0
23 24 2 0
24 25 1 0
26 25 1 0
26 28 1 0
27 26 2 0
12 29 1 6
30 9 1 0
30 29 1 0
31 32 1 0
32 33 2 0
34 32 1 0
35 34 1 0
36 37 2 0
36 35 1 0
38 41 1 0
38 36 1 0
39 38 1 0
40 38 1 0
M END
| 2,621 | 4.117225 | -0.716261 | 1.702116 | -5.668132 | -2.046296 | 3.621835 | -73,364.678327 |
1,951 | CO/N=C(\C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1 | RDKit 3D
33 36 0 0 1 0 0 0 0 0999 V2000
-1.9704 0.6756 -0.3295 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0458 -0.1417 0.4453 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2573 0.0593 0.7718 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6718 -0.9814 1.4804 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3908 -1.8141 1.5779 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4257 -1.3267 0.9591 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2031 1.4717 0.3123 S 0 0 0 0 0 0 0 0 0 0 0 0
0.9318 2.5282 1.8397 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5690 3.8786 1.6387 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9560 4.8758 0.9487 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6065 6.0876 0.6909 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0218 6.3852 0.9047 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6525 7.9095 0.9167 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1895 7.4313 0.7389 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1036 7.9431 0.6847 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1791 8.7703 -0.0943 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2421 9.5955 0.1817 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7633 9.6614 1.2836 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7086 10.4379 -1.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1038 11.6646 -0.9046 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0609 12.1882 0.3625 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4391 13.5652 0.3109 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8037 9.8696 -2.3655 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7458 10.2351 -3.2828 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4876 9.3878 -4.7850 S 0 0 0 0 0 0 0 0 0 0 0 0
4.1168 8.5674 -4.0336 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8915 8.9122 -2.7967 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3236 7.7048 -4.7481 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6202 5.6901 2.4881 S 0 0 0 0 0 0 0 0 0 0 0 0
2.9806 3.9949 2.1775 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4085 4.7349 0.3424 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3103 4.0389 0.7685 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5253 5.4640 -0.7836 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 6 1 0
3 4 2 0
4 5 1 0
6 5 2 0
7 3 1 0
7 8 1 0
9 8 1 0
9 30 1 0
10 9 2 0
11 14 1 0
11 12 1 0
11 10 1 0
12 13 1 0
12 29 1 1
14 13 1 0
15 14 2 0
16 17 1 0
13 16 1 6
17 18 2 0
19 20 2 0
19 17 1 0
20 21 1 0
22 21 1 0
23 19 1 0
24 23 2 0
25 26 1 0
25 24 1 0
26 27 2 0
27 23 1 0
28 26 1 0
30 29 1 0
31 32 2 0
31 10 1 0
33 31 1 0
M END
| 2,624 | 0.804402 | 3.379035 | -7.370872 | -6.068139 | -2.195959 | 3.87218 | -73,014.80237 |
1,954 | CCN1CCN(C(=O)N[C@H](C(=O)N[C@H]2C(=O)N3C(C([O])=O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O | RDKit 3D
44 48 0 0 1 0 0 0 0 0999 V2000
4.7585 0.7592 0.5366 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9037 1.0438 -0.9609 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6170 -0.1256 -1.7942 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6916 -1.0526 -2.1337 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1337 -2.4504 -2.3234 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0886 -2.4426 -3.3561 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1594 -1.4174 -3.3518 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2139 -1.3270 -4.1159 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3572 -0.2875 -2.2995 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4141 0.4328 -2.0147 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0505 -3.6102 -4.2091 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8768 -4.5001 -4.0261 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1087 -3.6236 -5.1681 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -4.7635 -6.0702 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1979 -5.9210 -5.4791 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8507 -7.0544 -4.9793 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1338 -8.1115 -4.4237 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7393 -8.0425 -4.3592 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0736 -6.9131 -4.8485 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8008 -5.8625 -5.4024 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0758 -9.1058 -3.8066 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3431 -4.2478 -7.3660 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6253 -3.2536 -7.3622 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5896 -5.0054 -8.4667 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0736 -4.6997 -9.7760 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9579 -5.5886 -10.3928 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8437 -5.8289 -11.5330 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9437 -5.1915 -10.9671 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1204 -5.1187 -11.2176 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4742 -6.3743 -12.7632 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1565 -6.5993 -13.0096 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9934 -6.1985 -12.1020 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6269 -4.8400 -10.9017 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.2429 -7.3071 -14.2665 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3488 -6.2624 -15.8501 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.0040 -4.7394 -15.2677 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2607 -4.4645 -14.9268 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2826 -3.1516 -14.5985 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1038 -2.6168 -14.7370 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2792 -3.5992 -15.1465 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1423 -3.3492 -15.3794 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5959 -6.5955 -13.8204 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1376 -5.5249 -14.1794 O 0 0 0 0 0 1 0 0 0 0 0 0
2.7685 -7.7746 -14.1861 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 4 1 0
6 7 1 0
6 5 1 0
7 9 1 0
8 7 2 0
9 10 2 0
9 3 1 0
11 12 2 0
11 6 1 0
13 11 1 0
14 15 1 0
14 13 1 1
15 20 1 0
15 16 2 0
16 17 1 0
17 18 2 0
18 21 1 0
19 18 1 0
20 19 2 0
22 23 2 0
22 14 1 0
24 22 1 0
25 24 1 1
26 25 1 0
27 28 1 0
27 26 1 0
28 25 1 0
29 28 2 0
30 27 1 0
31 30 2 0
31 32 1 0
32 33 1 0
26 33 1 6
34 31 1 0
35 36 1 0
35 34 1 0
36 40 1 0
36 37 2 0
37 38 1 0
39 38 2 0
40 39 1 0
41 40 1 0
42 30 1 0
43 42 1 0
44 42 2 0
M RAD 1 43 2
M END
| 2,629 | 4.78316 | 2.60899 | 24.472764 | -2.266708 | -0.046259 | 2.220449 | -77,805.482023 |
1,956 | CO/N=C(/C(=O)N[C@H]1C(=O)N2C(C([O])=O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1 | RDKit 3D
30 32 0 0 1 0 0 0 0 0999 V2000
2.2988 -0.0634 -0.2006 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7315 -0.2858 0.2459 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6837 0.3337 -0.1884 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7831 -1.2502 1.1756 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0969 -1.6353 1.7224 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2493 -1.1460 3.1356 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4399 -2.0162 4.1558 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5520 -1.4959 5.4540 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1080 -0.1899 5.9176 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8512 -0.4647 7.2618 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3613 -1.7541 6.5503 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1391 -2.6307 6.8344 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9988 -0.8168 8.3825 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0681 0.0686 8.8582 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1422 1.2800 8.7173 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9042 -0.5890 9.6204 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6284 0.0616 10.7011 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5485 -0.4628 11.4101 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3518 0.3271 12.5770 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2301 -1.7762 9.0562 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1166 -2.4169 9.5380 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6996 -3.7618 8.5030 S 0 0 0 0 0 0 0 0 0 0 0 0
2.1147 -3.3645 7.4713 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7729 -2.3204 7.9005 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4079 -4.0521 6.3557 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7823 1.1310 4.8331 S 0 0 0 0 0 0 0 0 0 0 0 0
5.1541 0.3649 3.2735 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3922 -3.5702 4.0561 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9331 -4.0958 3.0674 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7648 -4.1211 5.0047 O 0 0 0 0 0 1 0 0 0 0 0 0
1 2 1 0
2 4 1 0
3 2 2 0
4 5 1 0
5 6 1 0
6 27 1 0
6 7 2 0
7 8 1 0
8 9 1 0
8 11 1 0
9 10 1 0
10 13 1 1
11 12 2 0
11 10 1 0
13 14 1 0
14 16 1 0
15 14 2 0
16 17 2 0
17 18 1 0
18 19 1 0
20 21 2 0
20 16 1 0
22 21 1 0
23 24 2 0
23 22 1 0
24 20 1 0
25 23 1 0
9 26 1 6
27 26 1 0
28 7 1 0
28 30 1 0
29 28 2 0
M RAD 1 30 2
M END
| 2,631 | -9.011295 | 2.785566 | 4.995187 | -2.46263 | 0.848995 | 3.311626 | -60,301.725317 |
1,957 | CO/N=C(/C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1 | RDKit 3D
30 32 0 0 1 0 0 0 0 0999 V2000
5.8188 2.9131 -1.4413 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4904 2.1582 -2.7067 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0187 2.3282 -3.7849 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5139 1.2468 -2.4824 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0887 0.4659 -3.6280 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0682 -0.6354 -3.9953 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3509 -1.6388 -3.1330 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3345 -2.5898 -3.4256 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2889 -2.5522 -4.5361 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4684 -4.0969 -4.3684 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4527 -3.9636 -3.2099 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9583 -4.7117 -2.4011 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7380 -4.6327 -3.9753 N 0 0 0 0 0 0 0 0 0 0 0 0
9.5257 -5.2778 -4.8965 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3384 -5.1893 -6.0994 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6885 -6.0970 -4.3193 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6754 -6.1260 -5.1550 N 0 0 0 0 0 0 0 0 0 0 0 0
12.7507 -6.8778 -4.7333 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7892 -6.7897 -5.7147 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6073 -6.7799 -3.0099 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4486 -7.7449 -2.5157 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8915 -8.3087 -0.9611 S 0 0 0 0 0 0 0 0 0 0 0 0
9.5381 -7.1816 -1.0829 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5374 -6.4756 -2.1725 N 0 0 0 0 0 0 0 0 0 0 0 0
8.6196 -7.0209 -0.0768 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4863 -1.9910 -6.0818 S 0 0 0 0 0 0 0 0 0 0 0 0
5.7319 -0.4827 -5.3464 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6769 -1.7821 -1.7992 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5024 -1.5782 -1.5830 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5489 -2.1603 -0.8409 O 0 0 0 0 0 0 0 0 0 0 0 0
2 4 1 0
2 1 1 0
3 2 2 0
5 4 1 0
6 5 1 0
6 7 2 0
7 28 1 0
8 11 1 0
8 7 1 0
9 10 1 0
9 8 1 0
10 13 1 1
10 11 1 0
11 12 2 0
14 16 1 0
14 13 1 0
15 14 2 0
16 20 1 0
17 18 1 0
17 16 2 0
19 18 1 0
20 21 2 0
20 24 1 0
21 22 1 0
23 22 1 0
23 25 1 0
24 23 2 0
26 27 1 0
9 26 1 6
27 6 1 0
28 29 2 0
28 30 1 0
M END
| 2,632 | 1.476941 | -0.911353 | 5.365625 | -6.016437 | -1.583703 | 4.432735 | -60,315.971848 |
1,959 | CO[C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C([O])=O)=C(COC(N)=O)CS[C@@H]21 | RDKit 3D
28 30 0 0 1 0 0 0 0 0999 V2000
1.8658 3.4484 0.9802 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4219 3.0645 -0.3228 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4104 2.4508 -1.1215 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6935 1.5254 -2.1522 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1425 0.3795 -1.3673 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9964 1.1121 -0.5614 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9237 0.8977 0.1803 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0146 -0.9814 -1.7436 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8568 -1.2597 -3.0606 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7783 -0.2380 -4.1849 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3999 1.4633 -3.8458 S 0 0 0 0 0 0 0 0 0 0 0 0
1.7263 -2.6700 -3.5937 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5044 -2.8547 -4.3497 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6768 -3.1769 -3.7279 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6870 -3.2427 -4.4116 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6274 -3.4248 -2.3961 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9471 -1.9593 -0.5201 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1940 -1.4301 0.5705 O 0 0 0 0 0 1 0 0 0 0 0 0
1.6052 -3.1552 -0.7673 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4668 3.3414 -1.5233 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4160 4.5436 -2.1939 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4365 5.1905 -2.3829 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0379 4.9639 -2.7207 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8837 6.4400 -2.9660 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7475 7.3416 -3.5302 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2068 8.6609 -3.6285 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9333 8.7574 -3.1418 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3735 7.2250 -2.5490 S 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 20 1 6
3 6 1 0
3 2 1 0
4 5 1 0
4 3 1 0
5 6 1 0
6 7 2 0
8 5 1 0
8 17 1 0
9 8 2 0
10 11 1 0
10 9 1 0
4 11 1 6
12 9 1 0
13 14 1 0
13 12 1 0
14 16 1 0
15 14 2 0
17 18 1 0
19 17 2 0
21 20 1 0
22 21 2 0
23 21 1 0
24 23 1 0
24 28 1 0
25 24 2 0
26 25 1 0
26 27 2 0
27 28 1 0
M RAD 1 18 2
M END
| 2,637 | 0.405441 | 13.029029 | -2.190144 | -2.609572 | 1.575539 | 4.185111 | -57,323.080594 |
1,960 | CO[C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@@H]21 | RDKit 3D
28 30 0 0 1 0 0 0 0 0999 V2000
2.1195 0.8631 -3.8618 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7802 2.0370 -3.3903 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5012 2.3807 -2.0622 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6222 3.3615 -1.5661 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0937 2.2818 -0.6886 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0643 1.4039 -0.9816 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7268 0.3368 -0.5265 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9574 2.4002 0.4047 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3137 3.6134 0.8798 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7602 4.9117 0.3395 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1745 4.8437 -0.5917 S 0 0 0 0 0 0 0 0 0 0 0 0
6.3981 3.7761 1.9311 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6344 3.1278 1.5655 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3618 3.7772 0.6100 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0538 4.8445 0.1140 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4986 3.0749 0.3323 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5293 1.0886 0.8604 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8817 0.2082 0.1105 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5958 0.9876 2.2075 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1228 2.6800 -1.7978 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4747 3.7785 -2.3081 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0348 4.6301 -2.9768 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0381 3.8543 -2.0213 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5607 3.0709 -0.8522 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1256 1.8190 -0.8516 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4905 1.3555 0.4494 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1996 2.2614 1.4303 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4716 3.6957 0.7794 S 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
3 2 1 0
3 20 1 6
3 4 1 0
3 6 1 0
4 5 1 0
4 11 1 1
5 8 1 0
6 5 1 0
6 7 2 0
8 17 1 0
8 9 2 0
9 12 1 0
10 9 1 0
11 10 1 0
13 12 1 0
14 13 1 0
15 14 2 0
16 14 1 0
17 19 1 0
18 17 2 0
21 23 1 0
21 20 1 0
22 21 2 0
23 24 1 0
24 25 2 0
24 28 1 0
25 26 1 0
26 27 2 0
28 27 1 0
M END
| 2,638 | 0.248273 | -2.754879 | 2.577813 | -6.176984 | -1.450367 | 4.726618 | -57,337.52635 |
1,961 | CO/N=C(/C(=O)N[C@H]1C(=O)N2C(C([O])=O)=C(CN3C=CN4N=CCC=C34)CS[C@H]12)c1nsc(N)n1 | RDKit 3D
35 39 0 0 1 0 0 0 0 0999 V2000
8.7194 -3.8656 -1.5281 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5229 -2.4671 -1.7566 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1153 -1.8651 -0.5895 N 0 0 0 0 0 0 0 0 0 0 0 0
7.9045 -0.6046 -0.7010 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0768 0.1923 -1.9517 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2764 0.5944 -2.2929 N 0 0 0 0 0 0 0 0 0 0 0 0
9.1055 1.4710 -3.7329 S 0 0 0 0 0 0 0 0 0 0 0 0
7.3681 1.1839 -3.7516 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9783 0.4776 -2.7186 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5184 1.6856 -4.6919 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4318 0.1320 0.5275 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1963 1.3323 0.4856 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3006 -0.6364 1.6509 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7746 -0.1140 2.8729 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7176 0.0126 4.1216 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7664 -0.8331 4.8486 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9584 -1.1067 3.7540 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0029 -1.8205 3.5885 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8026 -1.1371 6.2187 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9449 -0.0496 7.0157 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8477 1.3243 6.3980 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0297 1.6138 4.9801 S 0 0 0 0 0 0 0 0 0 0 0 0
7.1826 -0.1965 8.4950 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6370 -0.1901 8.8654 N 0 0 0 0 0 0 0 0 0 0 0 0
9.4028 0.9415 9.0323 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6879 0.5805 9.3124 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7030 -0.7986 9.3090 N 0 0 0 0 0 0 0 0 0 0 0 0
9.4379 -1.2745 9.0279 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2177 -2.6661 8.9681 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3213 -3.4496 9.2070 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5769 -2.8494 9.4921 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7939 -1.5535 9.5495 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9528 -2.6238 6.6317 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4884 -3.3364 5.7742 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6102 -2.8980 7.8252 O 0 0 0 0 0 1 0 0 0 0 0 0
2 1 1 0
2 3 1 0
4 3 2 0
4 11 1 0
5 4 1 0
6 5 2 0
7 6 1 0
8 7 1 0
8 9 2 0
9 5 1 0
10 8 1 0
11 13 1 0
12 11 2 0
14 13 1 6
14 17 1 0
14 15 1 0
15 16 1 0
15 22 1 1
16 19 1 0
17 16 1 0
18 17 2 0
19 33 1 0
19 20 2 0
20 23 1 0
21 20 1 0
22 21 1 0
23 24 1 0
24 28 1 0
24 25 1 0
25 26 2 0
27 26 1 0
27 32 1 0
28 27 1 0
29 28 2 0
29 30 1 0
30 31 1 0
31 32 2 0
33 35 1 0
34 33 2 0
M RAD 1 35 2
M END
| 2,639 | 7.050488 | 3.224064 | 5.303039 | -5.336153 | -2.966041 | 2.370112 | -65,289.772596 |
1,963 | Cc1cc(=O)c(C(=O)N[C@H](C(=O)N[C@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)c[nH]1 | RDKit 3D
42 46 0 0 1 0 0 0 0 0999 V2000
5.4970 -0.6501 -7.4345 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1496 -0.5724 -6.0840 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4867 -0.4434 -4.9029 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1657 -0.3879 -3.6145 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5297 -0.2907 -2.5465 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6308 -0.4602 -3.6922 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2396 -0.5893 -4.9076 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5295 -0.6428 -6.0653 N 0 0 0 0 0 0 0 0 0 0 0 0
8.5383 -0.4113 -2.5059 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7752 -0.4083 -2.6424 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9251 -0.3826 -1.3022 N 0 0 0 0 0 0 0 0 0 0 0 0
8.6685 -0.2752 -0.0501 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8911 0.4803 1.0159 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7935 1.2850 0.6953 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1335 2.0289 1.6751 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5712 1.9853 2.9994 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6732 1.1917 3.3357 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3183 0.4505 2.3534 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9681 2.6908 4.0054 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1232 -1.7007 0.3859 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6503 -2.3224 1.3231 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1217 -2.1915 -0.4237 N 0 0 0 0 0 0 0 0 0 0 0 0
10.5536 -3.5491 -0.3257 C 0 0 2 0 0 0 0 0 0 0 0 0
12.0824 -3.8529 -0.1371 C 0 0 2 0 0 0 0 0 0 0 0 0
12.0119 -4.6739 -1.3546 N 0 0 0 0 0 0 0 0 0 0 0 0
10.6737 -4.3797 -1.6356 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9542 -4.6960 -2.5470 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9032 -5.6757 -1.7727 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3101 -6.5576 -0.8225 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6434 -6.4706 0.5320 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7273 -4.7867 1.3063 S 0 0 0 0 0 0 0 0 0 0 0 0
14.3689 -7.6053 -0.9912 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9022 -7.0987 -0.0491 S 0 0 0 0 0 0 0 0 0 0 0 0
16.4110 -8.6746 0.5365 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7689 -9.8279 0.4402 N 0 0 0 0 0 0 0 0 0 0 0 0
16.5625 -10.7439 1.0618 N 0 0 0 0 0 0 0 0 0 0 0 0
17.6366 -10.2014 1.5212 N 0 0 0 0 0 0 0 0 0 0 0 0
17.5713 -8.8787 1.1994 N 0 0 0 0 0 0 0 0 0 0 0 0
18.6262 -7.9515 1.5703 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3228 -5.5499 -3.2026 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1665 -4.5437 -3.8569 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8737 -6.6766 -3.7219 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 8 1 0
2 3 2 0
3 4 1 0
4 5 2 0
6 4 1 0
6 9 1 0
7 6 2 0
8 7 1 0
9 11 1 0
10 9 2 0
12 11 1 6
12 20 1 0
12 13 1 0
13 18 1 0
14 13 2 0
14 15 1 0
15 16 2 0
16 17 1 0
16 19 1 0
18 17 2 0
20 21 2 0
23 22 1 6
22 20 1 0
23 24 1 0
24 31 1 1
25 24 1 0
26 25 1 0
26 23 1 0
27 26 2 0
28 25 1 0
28 29 2 0
29 30 1 0
30 31 1 0
32 29 1 0
32 33 1 0
33 34 1 0
34 38 1 0
35 34 2 0
35 36 1 0
36 37 2 0
38 37 1 0
38 39 1 0
40 28 1 0
41 40 2 0
42 40 1 0
M END
| 2,642 | 1.362906 | 4.558407 | -9.291483 | -5.695343 | -2.084392 | 3.610951 | -74,233.494042 |
1,966 | COC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)[C@H](N)C3=CCC=CC3)[C@H]2SC1 | RDKit 3D
25 27 0 0 1 0 0 0 0 0999 V2000
2.3294 2.7366 -0.2067 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6373 1.4553 0.3576 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4725 0.5944 -0.2965 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4474 -0.7270 0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4844 -1.4798 -0.5685 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9191 -1.1658 -0.5644 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0815 -2.1510 -1.7741 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5474 -2.3789 -1.6362 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7088 -3.0280 -2.2026 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9392 -3.2838 -1.6371 N 0 0 0 0 0 0 0 0 0 0 0 0
7.9810 -3.5145 -2.4947 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3180 -2.7377 -3.3783 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6724 -4.8801 -2.2853 C 0 0 1 0 0 0 0 0 0 0 0 0
10.1390 -4.8510 -2.6796 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6187 -5.7286 -3.5678 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0627 -5.8231 -3.9805 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9463 -4.8501 -3.2480 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4827 -3.9663 -2.3632 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0279 -3.8326 -1.9992 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3950 -5.3837 -0.9225 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2255 0.6421 -0.7737 S 0 0 0 0 0 0 0 0 0 0 0 0
4.4948 1.0958 -1.2839 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5516 -1.4464 0.9788 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6997 -2.6192 1.2283 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5584 -0.7252 1.5446 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
3 4 2 0
3 2 1 0
4 23 1 0
5 6 1 0
5 4 1 0
7 10 1 1
7 8 1 0
7 6 1 0
8 5 1 0
9 8 2 0
11 13 1 0
11 10 1 0
12 11 2 0
13 20 1 1
14 13 1 0
14 19 1 0
15 14 2 0
16 15 1 0
16 17 1 0
17 18 2 0
18 19 1 0
6 21 1 6
22 21 1 0
22 3 1 0
23 24 2 0
23 25 1 0
M END
| 2,647 | 2.139092 | 4.972729 | 0.19133 | -6.26134 | -1.537443 | 4.723896 | -42,439.86647 |
1,967 | CC(C)(O/N=C(/C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(CN3C=CCC=C3)CS[C@H]12)c1csc(N)n1)C(=O)O | RDKit 3D
37 40 0 0 1 0 0 0 0 0999 V2000
2.8540 -2.9631 -3.2634 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1245 -2.7795 -2.4265 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3908 -3.0161 -3.2403 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1188 -1.3714 -1.7887 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7273 -0.4340 -2.2394 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3243 -1.2414 -0.7014 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9885 -3.7763 -1.3636 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0242 -3.6452 -0.4629 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0936 -4.5400 0.4694 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2688 -5.7397 0.6603 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1289 -6.3877 1.8635 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0465 -7.7327 1.7015 S 0 0 0 0 0 0 0 0 0 0 0 0
2.8875 -7.3272 -0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5662 -6.2877 -0.4031 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0425 -8.0379 -0.8353 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1966 -4.2272 1.4664 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5666 -5.0060 2.3413 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7682 -2.9905 1.3352 N 0 0 0 0 0 0 0 0 0 0 0 0
7.7443 -2.5282 2.2630 C 0 0 2 0 0 0 0 0 0 0 0 0
9.0812 -3.3232 2.4796 C 0 0 2 0 0 0 0 0 0 0 0 0
8.7989 -3.3058 3.9267 N 0 0 0 0 0 0 0 0 0 0 0 0
7.5137 -2.7213 3.7945 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6764 -2.4353 4.5982 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7244 -3.4463 4.9620 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8882 -2.7527 4.8455 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0027 -1.7868 3.6919 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7165 -2.6054 2.0526 S 0 0 0 0 0 0 0 0 0 0 0 0
12.0441 -2.8623 5.8099 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1377 -3.7655 5.2971 N 0 0 0 0 0 0 0 0 0 0 0 0
14.2397 -3.2389 4.7133 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2348 -4.0590 4.2094 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0932 -5.4441 4.3146 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9535 -5.9679 4.9276 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9823 -5.1076 5.4125 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3942 -4.3871 6.0840 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2177 -4.8593 6.8562 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0943 -4.6564 6.1397 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 4 1 0
2 7 1 0
3 2 1 0
4 6 1 0
5 4 2 0
7 8 1 0
8 9 2 0
9 10 1 0
9 16 1 0
10 11 2 0
12 11 1 0
13 12 1 0
14 13 2 0
14 10 1 0
15 13 1 0
16 17 2 0
18 16 1 0
19 18 1 6
19 20 1 0
19 22 1 0
20 21 1 0
21 24 1 0
22 21 1 0
22 23 2 0
24 35 1 0
25 24 2 0
25 28 1 0
26 25 1 0
20 27 1 1
27 26 1 0
29 34 1 0
29 28 1 0
30 29 1 0
31 32 1 0
31 30 2 0
32 33 1 0
33 34 2 0
35 37 1 0
35 36 2 0
M END
| 2,651 | 21.40583 | -5.324753 | 8.781587 | -7.494015 | -6.09535 | 1.398665 | -68,119.831589 |
1,968 | CO/N=C(/C(=O)N[C@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(Cn3nnc(C)n3)CS[C@H]12)c1csc(N)n1 | RDKit 3D
40 43 0 0 1 0 0 0 0 0999 V2000
6.1221 5.6667 1.1948 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7731 4.2491 0.8878 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3891 3.5029 -0.0301 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7431 2.3428 0.0847 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7839 2.3528 1.0060 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7876 3.5579 1.5212 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0655 1.1457 -0.6930 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2993 0.4389 -0.1725 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3328 -0.7952 0.3882 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5660 -1.1816 0.9378 N 0 0 0 0 0 0 0 0 0 0 0 0
9.4145 -0.3982 1.8431 C 0 0 1 0 0 0 0 0 0 0 0 0
10.5472 -1.4561 1.6028 C 0 0 2 0 0 0 0 0 0 0 0 0
9.5680 -2.0812 0.5566 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5758 -2.9726 -0.2497 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7613 -2.3113 2.7356 N 0 0 0 0 0 0 0 0 0 0 0 0
11.9567 -2.9506 2.9563 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0056 -2.6312 2.4227 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8829 -4.0852 3.9951 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0304 -4.2301 4.5743 N 0 0 0 0 0 0 0 0 0 0 0 0
13.0725 -5.2432 5.5089 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3815 -5.2823 6.0851 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6556 -4.8824 4.2305 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5232 -5.9966 5.0204 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8935 -6.6170 4.9433 S 0 0 0 0 0 0 0 0 0 0 0 0
8.4778 -5.2859 3.8534 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4784 -4.4972 3.5915 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2427 -5.1671 3.2887 N 0 0 0 0 0 0 0 0 0 0 0 0
9.5717 1.3495 1.2762 S 0 0 0 0 0 0 0 0 0 0 0 0
8.6165 1.1735 -0.3074 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2441 -1.7991 0.6154 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3703 -2.7474 1.3587 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1354 -1.5633 -0.1303 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9563 -2.3267 0.1588 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8892 -1.4412 0.4072 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8513 -0.8855 1.6718 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7026 -1.1260 2.4937 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6068 -0.0237 1.8750 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8040 0.8247 3.1425 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3619 0.8870 0.6543 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4108 -0.9909 2.0572 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
2 6 1 0
3 4 1 0
3 2 2 0
4 5 1 0
5 6 2 0
7 8 1 0
7 4 1 0
8 9 2 0
9 30 1 0
9 10 1 0
10 11 1 0
12 11 1 0
12 15 1 1
13 10 1 0
13 12 1 0
14 13 2 0
15 16 1 0
16 18 1 0
17 16 2 0
18 22 1 0
18 19 2 0
19 20 1 0
20 21 1 0
22 23 2 0
24 23 1 0
25 24 1 0
26 25 2 0
26 22 1 0
27 25 1 0
11 28 1 6
29 8 1 0
29 28 1 0
30 31 2 0
32 33 1 0
32 30 1 0
33 34 1 0
34 35 1 0
35 37 1 0
35 36 2 0
37 40 1 0
37 38 1 0
39 37 1 0
M END
| 2,652 | -6.716959 | 0.96825 | -0.182689 | -5.744323 | -2.283035 | 3.461288 | -72,659.918777 |
1,969 | O=C(Cn1cnnn1)N[C@H]1C(=O)N2C(C(=O)O)=C(CSc3nncs3)CS[C@H]12 | RDKit 3D
28 31 0 0 1 0 0 0 0 0999 V2000
-2.5053 -2.1097 -1.4503 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5342 -3.0247 -0.7300 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5081 -2.5933 0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3358 -1.2020 0.2551 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3071 -0.1451 -0.0680 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9890 -0.3701 -1.7392 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.1437 0.8877 0.0745 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7261 -0.3380 0.4035 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8966 -0.5199 0.6930 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2254 1.9240 1.0632 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2741 3.2474 0.7120 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3145 3.6362 -0.4428 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2118 4.2261 1.8928 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1208 5.3399 1.7112 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2266 6.2691 0.7380 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2247 7.0769 1.0306 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7362 6.6218 2.2101 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0927 5.5862 2.6311 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3903 -3.5483 0.8132 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0391 -4.6913 1.0334 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5717 -3.1174 1.2515 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8394 -4.4905 -0.9291 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8368 -5.2289 0.4541 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.4542 -5.1113 -0.2357 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7770 -4.4854 -1.3372 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1173 -4.5596 -1.6292 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7848 -5.2312 -0.7447 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8234 -5.8713 0.5699 S 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
3 19 1 0
4 8 1 0
5 7 1 0
5 4 1 0
6 1 1 0
5 6 1 6
7 8 1 0
7 10 1 1
8 9 2 0
11 10 1 0
11 13 1 0
12 11 2 0
14 13 1 0
14 18 1 0
15 16 2 0
15 14 1 0
16 17 1 0
17 18 2 0
19 20 2 0
19 21 1 0
22 2 1 0
22 23 1 0
24 23 1 0
24 28 1 0
25 24 2 0
26 25 1 0
26 27 2 0
27 28 1 0
M END
| 2,653 | 0.955868 | -2.814729 | 0.406087 | -6.710328 | -2.228612 | 4.481715 | -66,286.323756 |
1,973 | CO/N=C(/C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@H]12)c1ccco1 | RDKit 3D
29 31 0 0 1 0 0 0 0 0999 V2000
7.3332 -2.8912 -5.8272 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2988 -2.7626 -4.8504 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5432 -1.6512 -4.0814 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6877 -1.4233 -3.1330 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5035 -2.1773 -2.7632 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5616 -1.9944 -1.7718 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6216 -3.0540 -1.8992 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0468 -3.8106 -2.9530 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1786 -3.3011 -3.4893 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0208 -0.1811 -2.3172 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3754 0.1615 -1.3336 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0994 0.5274 -2.7751 N 0 0 0 0 0 0 0 0 0 0 0 0
7.6169 1.6528 -2.0651 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6527 3.0581 -2.7658 C 0 0 2 0 0 0 0 0 0 0 0 0
9.1111 3.0574 -2.5664 N 0 0 0 0 0 0 0 0 0 0 0 0
9.1627 1.7945 -1.9721 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0768 1.1254 -1.5663 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9602 4.1842 -2.5387 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5553 5.2513 -1.8050 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2931 5.0941 -0.9964 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8470 4.5264 -2.0131 S 0 0 0 0 0 0 0 0 0 0 0 0
10.3149 6.5657 -1.7788 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6460 7.5836 -1.0208 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9377 7.6081 0.3164 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6547 6.8078 0.8810 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2575 8.6305 0.9139 N 0 0 0 0 0 0 0 0 0 0 0 0
11.1898 4.1782 -3.3627 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9907 5.0951 -3.4110 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3404 3.0366 -4.0684 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
4 10 1 0
5 6 2 0
7 6 1 0
8 7 2 0
9 8 1 0
9 5 1 0
10 11 2 0
12 10 1 0
13 12 1 6
13 16 1 0
14 15 1 0
14 13 1 0
14 21 1 1
15 18 1 0
15 16 1 0
16 17 2 0
18 19 2 0
19 22 1 0
19 20 1 0
21 20 1 0
22 23 1 0
23 24 1 0
24 25 2 0
24 26 1 0
27 18 1 0
28 27 2 0
29 27 1 0
M END
| 2,659 | -1.59407 | 1.907487 | -2.908911 | -5.913034 | -1.763298 | 4.149736 | -50,021.022255 |
1,974 | C[C@@]1(C(=O)O)CC[C@]2(C)CC[C@@]3(C)C4=CC=C5C=C(O)C(=O)C=C5[C@]4(C)CC[C@@]3(C)[C@H]2C1 | RDKit 3D
32 36 0 0 1 0 0 0 0 0999 V2000
2.4083 1.2184 1.4480 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3152 0.3837 0.5156 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7951 0.6942 0.8700 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2165 2.1275 0.5200 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9953 2.4655 -0.9742 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5390 2.1176 -1.3634 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1389 0.6662 -1.0117 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7934 0.2013 -1.6906 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5555 1.1059 -1.3392 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5907 0.4678 -0.5473 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0971 -0.8556 -1.1716 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0740 -1.6425 -1.7737 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2094 -2.5456 -2.7489 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4941 -2.6184 -3.3820 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4818 -1.6878 -3.1757 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2712 -0.6637 -2.1548 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2258 0.2969 -1.9865 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4295 0.3429 -2.7974 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3126 1.2134 -2.6987 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6149 -0.7171 -3.8077 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6814 -1.6854 -3.9766 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7546 -0.6208 -4.5179 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5102 -1.3391 -1.3217 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7083 -1.6024 0.2081 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0578 -1.1197 0.7600 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5119 -2.2718 -2.0465 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7272 -1.7452 -0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9897 0.3189 -3.2268 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2557 3.9704 -1.2267 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9675 1.6915 -1.8950 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6491 1.1357 -2.9186 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2804 1.6989 -1.5336 O 0 0 0 0 0 0 0 0 0 0 0 0
2 25 1 0
2 3 1 0
2 1 1 1
4 3 1 0
5 30 1 0
5 4 1 0
7 6 1 1
6 5 1 0
7 2 1 0
8 28 1 6
8 9 1 0
8 23 1 0
8 7 1 0
9 10 1 0
11 10 1 0
11 27 1 1
12 23 1 0
12 11 1 0
13 12 2 0
14 15 2 0
14 13 1 0
15 16 1 0
16 17 2 0
16 11 1 0
18 19 2 0
18 17 1 0
20 18 1 0
21 20 2 0
21 15 1 0
22 20 1 0
23 26 1 6
23 24 1 0
24 25 1 0
5 29 1 1
30 32 1 0
31 30 2 0
M END
| 2,661 | 4.91203 | 0.19205 | 4.96903 | -5.366085 | -2.489842 | 2.876243 | -37,811.049448 |
1,975 | Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1 | RDKit 3D
26 28 0 0 0 0 0 0 0 0999 V2000
0.9317 0.0739 1.5727 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3455 0.0717 1.0421 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2732 -0.8874 1.4766 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5829 -0.8906 1.0088 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0104 0.0699 0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0881 1.0324 -0.3599 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7783 1.0296 0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4041 0.1304 -0.3983 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2489 1.2269 -0.4474 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4864 0.7174 -0.8839 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4430 -0.5908 -1.1049 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1671 -0.9456 -0.8136 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7895 -2.2995 -1.0478 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5540 -2.6084 -1.6267 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2163 -3.9394 -1.8567 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1240 -4.9452 -1.5245 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3619 -4.6419 -0.9555 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6958 -3.3126 -0.7157 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6868 -6.6576 -1.8255 S 0 0 0 0 0 0 0 0 0 0 0 0
6.5005 -7.4832 -0.9284 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2237 -6.7414 -1.8630 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2329 -6.9351 -3.4086 N 0 0 0 0 0 0 0 0 0 0 0 0
9.7665 1.4707 -1.0765 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5446 2.7999 -0.9606 F 0 0 0 0 0 0 0 0 0 0 0 0
10.6949 1.1345 -0.1555 F 0 0 0 0 0 0 0 0 0 0 0 0
10.3103 1.2475 -2.2882 F 0 0 0 0 0 0 0 0 0 0 0 0
2 3 2 0
2 1 1 0
4 3 1 0
5 4 2 0
6 5 1 0
6 7 2 0
7 2 1 0
8 5 1 0
9 8 2 0
10 9 1 0
11 10 2 0
11 12 1 0
12 8 1 0
13 12 1 0
13 18 1 0
14 13 2 0
15 14 1 0
15 16 2 0
16 17 1 0
17 18 2 0
19 16 1 0
19 20 2 0
21 19 2 0
22 19 1 0
23 24 1 0
23 10 1 0
23 25 1 0
26 23 1 0
M END
| 2,662 | -3.559054 | 0.930486 | -0.74116 | -6.506242 | -1.602751 | 4.903492 | -45,404.472347 |
1,976 | CCN(CC)C(=O)Nc1ccc(OC[C@H](O)CNC(C)(C)C)c(C(C)=O)c1 | RDKit 3D
27 27 0 0 1 0 0 0 0 0999 V2000
1.0697 3.1702 -1.9785 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2301 4.0495 -1.5044 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4881 3.3132 -1.3374 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7222 2.6479 -0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5361 3.4829 0.9411 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2970 3.1948 -2.4529 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9541 3.6329 -3.5500 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5141 2.5589 -2.2378 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5083 2.2463 -3.1890 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3753 2.4728 -4.5636 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3931 2.1041 -5.4588 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5839 1.5411 -4.9570 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7195 1.3222 -3.5839 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6923 1.6603 -2.7121 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6508 1.2894 -5.7798 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8700 -0.0673 -6.1868 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2647 -0.5306 -5.7892 C 0 0 1 0 0 0 0 0 0 0 0 0
12.3690 0.4287 -6.2623 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6364 -0.0041 -5.6594 N 0 0 0 0 0 0 0 0 0 0 0 0
14.7791 0.9451 -5.6509 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1095 1.4848 -7.0587 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4657 2.1111 -4.6981 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9822 0.1578 -5.1051 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3357 -0.6738 -4.3795 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1794 2.2866 -6.9340 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7456 1.5859 -7.7588 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2055 3.3657 -7.3883 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
6 8 1 0
6 3 1 0
7 6 2 0
9 14 2 0
9 8 1 0
10 9 1 0
11 12 1 0
11 10 2 0
12 13 2 0
13 14 1 0
15 12 1 0
16 17 1 0
16 15 1 0
17 24 1 1
18 17 1 0
18 19 1 0
19 20 1 0
20 23 1 0
20 22 1 0
21 20 1 0
25 11 1 0
26 25 2 0
27 25 1 0
M END
| 2,663 | 0.622819 | 0.03721 | 4.642355 | -5.529353 | -0.985052 | 4.544301 | -33,937.001881 |
1,980 | CC(=O)OCC1=C(C([O])=O)N2C(=O)[C@H](NC(=O)Cc3cccs3)[C@H]2SC1 | RDKit 3D
26 28 0 0 1 0 0 0 0 0999 V2000
4.8717 -2.6441 2.5092 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6839 -1.8290 1.5186 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8203 -2.1286 0.3466 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2010 -0.7519 2.1193 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0509 0.1664 1.3313 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3251 1.4487 1.0431 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7990 2.6247 1.5241 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0809 3.7928 1.2197 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7088 3.8845 0.7461 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9571 5.3868 0.4352 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4045 5.1142 0.9544 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3959 5.7926 1.0525 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2108 6.3673 1.1841 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3668 7.2685 0.6061 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0923 7.2693 -0.5886 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7894 8.3200 1.5653 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2804 8.3251 1.5892 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3945 8.1303 0.5631 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9717 8.2453 0.9670 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1171 8.5330 2.2948 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4270 8.6637 3.0799 S 0 0 0 0 0 0 0 0 0 0 0 0
4.4209 2.7580 -0.6762 S 0 0 0 0 0 0 0 0 0 0 0 0
5.0699 1.2682 0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9741 2.8155 2.5595 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9714 2.0744 2.4142 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6916 3.6708 3.4211 O 0 0 0 0 0 1 0 0 0 0 0 0
2 4 1 0
2 1 1 0
3 2 2 0
5 4 1 0
6 5 1 0
6 7 2 0
7 24 1 0
8 7 1 0
9 8 1 0
10 9 1 0
10 11 1 0
10 13 1 1
11 12 2 0
11 8 1 0
14 13 1 0
14 16 1 0
15 14 2 0
16 17 1 0
17 21 1 0
18 19 1 0
18 17 2 0
19 20 2 0
20 21 1 0
22 23 1 0
9 22 1 6
23 6 1 0
24 26 1 0
25 24 2 0
M RAD 1 26 2
M END
| 2,670 | -14.54881 | 4.431226 | -0.357516 | -1.779625 | 1.355127 | 3.134752 | -53,769.888448 |
1,984 | C=CC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)/C(=N/OCC(=O)O)c3csc(N)n3)[C@H]2SC1 | RDKit 3D
30 32 0 0 1 0 0 0 0 0999 V2000
6.1214 -1.8124 3.8530 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2651 -0.8061 4.0944 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3230 0.5327 3.5032 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3633 1.4711 3.7612 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3524 2.7032 3.1000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1813 3.1039 1.9653 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8867 4.5955 2.3304 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0597 4.0139 3.5082 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4251 4.4587 4.4281 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2026 5.4196 1.3829 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7801 6.5652 0.8900 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9377 6.8839 1.1039 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8476 7.4291 0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6012 7.2908 0.3545 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7459 8.0570 -0.4414 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4891 8.1690 0.1908 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4601 9.3618 1.1392 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3319 10.1894 1.2576 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7039 9.3888 1.8255 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4474 8.3563 -0.9161 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0343 9.6430 -1.1239 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0631 10.4106 -2.2962 S 0 0 0 0 0 0 0 0 0 0 0 0
5.9793 8.8925 -2.4112 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5473 7.9375 -1.6473 N 0 0 0 0 0 0 0 0 0 0 0 0
7.0102 8.7543 -3.3170 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9049 2.5357 2.1827 S 0 0 0 0 0 0 0 0 0 0 0 0
6.4508 0.7863 2.5178 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2140 1.2528 4.6989 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2497 0.6305 5.7394 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0844 1.8269 4.2284 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
3 4 2 0
3 2 1 0
4 28 1 0
5 8 1 0
5 4 1 0
6 26 1 1
6 7 1 0
6 5 1 0
7 8 1 0
8 9 2 0
7 10 1 6
11 12 2 0
11 10 1 0
13 14 2 0
13 11 1 0
15 16 1 0
15 14 1 0
16 17 1 0
17 18 2 0
17 19 1 0
20 13 1 0
21 20 2 0
22 21 1 0
23 22 1 0
23 24 2 0
24 20 1 0
25 23 1 0
26 27 1 0
27 3 1 0
28 29 2 0
30 28 1 0
M END
| 2,675 | -2.236884 | -0.50975 | -3.681602 | -5.798746 | -1.86398 | 3.934766 | -60,282.572372 |
1,985 | C/C=C/C/C=C/CCC(=O)[C@H](O)CC(N)=O | RDKit 3D
16 15 0 0 1 0 0 0 0 0999 V2000
5.6405 -3.9462 0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8939 -2.8653 -0.5823 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3437 -1.6256 -0.7935 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5925 -0.5443 -1.5348 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3125 -0.1009 -2.7862 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7605 1.1354 -3.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4879 1.5668 -4.2657 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9124 2.0631 -3.9622 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6701 2.5166 -5.1914 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3092 2.2461 -6.3266 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9521 3.3480 -5.0221 C 0 0 1 0 0 0 0 0 0 0 0 0
11.0354 2.5445 -4.2656 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3187 3.3318 -3.9614 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7900 3.3707 -2.8333 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8991 3.9239 -5.0433 N 0 0 0 0 0 0 0 0 0 0 0 0
10.4013 3.7514 -6.3008 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 2 0
4 3 1 0
5 4 1 0
6 5 2 0
7 8 1 0
7 6 1 0
9 11 1 0
9 8 1 0
10 9 2 0
11 12 1 0
12 13 1 0
13 14 2 0
15 13 1 0
11 16 1 6
M END
| 2,677 | -2.346844 | -0.518901 | -0.640125 | -6.522569 | -1.137436 | 5.385133 | -20,384.493232 |
1,986 | O=C(O)COCCN1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 | RDKit 3D
27 29 0 0 1 0 0 0 0 0999 V2000
0.6399 0.8557 -0.1195 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8487 0.9525 0.2514 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4227 -0.3902 0.3559 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7072 -1.1891 1.3546 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7771 -1.2751 0.9698 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4212 0.0304 0.8077 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8048 0.7081 2.0467 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1552 1.3998 1.8633 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4674 2.0958 3.0668 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7112 2.7700 3.0506 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9100 3.4906 4.3862 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9013 4.1333 4.6262 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8966 3.3484 5.2584 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8998 -0.4089 0.4431 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4691 -1.7649 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7520 -2.5725 -0.8921 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2905 -3.7683 -1.3676 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5641 -4.1757 -0.9674 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2945 -3.3718 -0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7519 -2.1782 0.3877 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4441 0.1112 1.7773 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8655 1.4433 1.8820 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2995 1.9829 3.0938 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3120 1.1731 4.2267 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9063 -0.1594 4.1579 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4782 -0.6791 2.9372 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8559 1.8356 5.7627 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 6 1 0
2 3 1 0
14 3 1 1
3 4 1 0
5 4 1 0
6 5 1 0
6 7 1 0
8 7 1 0
8 9 1 0
10 9 1 0
10 11 1 0
11 12 2 0
11 13 1 0
14 21 1 0
15 20 1 0
15 14 1 0
16 15 2 0
17 18 2 0
17 16 1 0
18 19 1 0
19 20 2 0
21 22 2 0
21 26 1 0
22 23 1 0
23 24 2 0
24 27 1 0
25 24 1 0
26 25 2 0
M END
| 2,678 | -2.723007 | -3.33952 | -4.488507 | -5.719833 | -0.625862 | 5.093971 | -43,827.49518 |
1,987 | CCOC(=O)OCC/C(SC(=O)OCC)=C(/C)N(C=O)Cc1cnc(C)nc1N | RDKit 3D
29 29 0 0 0 0 0 0 0 0999 V2000
17.4245 2.4080 3.1550 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1592 3.2472 3.0792 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2902 3.0005 4.2127 O 0 0 0 0 0 0 0 0 0 0 0 0
14.4912 1.9314 4.1103 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4135 1.1759 3.1646 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7810 1.8439 5.2503 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8565 0.7408 5.3275 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5351 1.0911 4.6300 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4618 0.0405 4.8034 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2891 0.2359 5.4481 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1339 -0.7232 5.5521 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0441 1.5146 6.0789 N 0 0 0 0 0 0 0 0 0 0 0 0
9.6451 1.8367 7.3896 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0755 1.1092 8.5871 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0977 1.6890 9.3849 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5955 1.1385 10.4979 N 0 0 0 0 0 0 0 0 0 0 0 0
8.1163 -0.0501 10.8376 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0575 -0.7171 10.1568 N 0 0 0 0 0 0 0 0 0 0 0 0
9.5348 -0.1558 9.0362 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5241 -0.8517 8.3851 N 0 0 0 0 0 0 0 0 0 0 0 0
7.6046 -0.7002 12.0950 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1349 2.3660 5.5017 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5480 2.1681 4.4522 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8026 -1.5564 4.0272 S 0 0 0 0 0 0 0 0 0 0 0 0
10.2066 -1.3086 2.3318 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1736 -2.2274 1.5529 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8468 -0.0407 2.1132 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1815 0.2647 0.8511 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6782 0.2982 1.0671 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
2 3 1 0
4 3 1 0
4 6 1 0
5 4 2 0
6 7 1 0
8 9 1 0
8 7 1 0
9 10 2 0
10 11 1 0
10 12 1 0
12 13 1 0
13 14 1 0
14 19 2 0
14 15 1 0
15 16 2 0
16 17 1 0
17 21 1 0
18 17 2 0
19 18 1 0
20 19 1 0
22 12 1 0
23 22 2 0
24 9 1 0
25 24 1 0
26 25 2 0
27 25 1 0
28 29 1 0
28 27 1 0
M END
| 2,679 | 1.621509 | 2.175759 | 0.243884 | -6.579713 | -1.104782 | 5.474931 | -48,168.050816 |
1,988 | NC[C@H]1CC[C@@H](C(=O)Oc2ccc(CCC(=O)O)cc2)CC1 | RDKit 3D
22 23 0 0 1 0 0 0 0 0999 V2000
-1.0023 1.4438 -3.2114 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7971 1.3246 -1.9016 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2395 0.1863 -1.0088 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2599 0.3890 -0.7389 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0481 0.5077 -2.0537 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5140 1.6151 -2.9858 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8872 3.0229 -2.4822 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4779 4.0505 -3.4468 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0286 0.1107 0.2822 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6961 0.5602 1.3519 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2293 -0.5260 0.0574 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1761 -0.6701 1.0669 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8578 -1.0830 2.3632 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8877 -1.2745 3.2815 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2341 -1.0719 2.9368 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5212 -0.6648 1.6253 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5019 -0.4622 0.6942 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3348 -1.2974 3.9571 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4374 -0.2231 5.0717 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0087 1.1232 4.6327 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9601 1.6450 5.1596 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3776 1.7422 3.6015 O 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0
1 2 1 0
2 3 1 0
3 4 1 0
3 9 1 1
5 4 1 0
6 7 1 1
6 5 1 0
8 7 1 0
9 10 2 0
11 9 1 0
11 12 1 0
12 13 2 0
13 14 1 0
15 14 2 0
15 18 1 0
16 15 1 0
17 12 1 0
17 16 2 0
18 19 1 0
20 19 1 0
20 21 2 0
22 20 1 0
M END
| 2,680 | 4.664102 | -3.094026 | -3.102346 | -6.457262 | -0.721102 | 5.73616 | -27,682.992846 |
1,993 | CC(C)(C)NC[C@H](O)COc1cccc2[nH]c(=O)[nH]c12 | RDKit 3D
20 21 0 0 1 0 0 0 0 0999 V2000
3.1676 1.8648 1.5706 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5287 1.1524 1.4879 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6584 2.2066 1.4668 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6897 0.2359 2.7135 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4768 0.3272 0.2586 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6752 -0.4132 -0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4256 -1.3145 -1.3448 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3387 -0.5657 -2.6750 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1808 0.2665 -2.6517 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9029 1.0366 -3.7485 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6620 1.1213 -4.9222 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2579 1.9676 -5.9655 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1034 2.7498 -5.8848 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3532 2.6526 -4.7144 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7454 1.8081 -3.6653 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8060 1.9402 -2.6486 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7959 2.8293 -3.0181 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1889 3.1567 -2.3825 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1766 3.2638 -4.2928 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5207 -2.2089 -1.5418 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
2 4 1 0
3 2 1 0
5 2 1 0
6 5 1 0
7 6 1 0
8 9 1 0
8 7 1 0
10 15 2 0
10 9 1 0
11 10 1 0
12 13 1 0
12 11 2 0
13 14 2 0
14 19 1 0
14 15 1 0
15 16 1 0
17 16 1 0
17 18 2 0
19 17 1 0
7 20 1 6
M END
| 2,687 | 2.896821 | -0.845835 | -0.614813 | -5.564728 | 0.114288 | 5.679016 | -25,471.78765 |
1,994 | O=C1CS[C@@H](c2ccccc2Cl)c2cc(Cl)ccc2N1 | RDKit 3D
20 22 0 0 1 0 0 0 0 0999 V2000
2.9360 0.6659 -0.6117 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0039 1.5774 -1.3794 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4473 2.4393 -2.1248 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6274 1.4525 -1.2649 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3339 0.7356 -0.5221 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1412 -0.3381 0.3753 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2702 -0.8792 1.0154 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5514 -0.3986 0.7959 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7538 0.6505 -0.0974 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6523 1.1955 -0.7349 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9168 -1.1231 1.6312 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.1591 -1.0564 0.7252 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4384 -1.0832 -0.6029 S 0 0 0 0 0 0 0 0 0 0 0 0
1.7542 -0.8114 2.1161 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3375 -1.9323 2.7393 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9159 -1.8753 4.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9258 -0.6671 4.6995 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3604 0.4621 4.1187 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7868 0.3898 2.8443 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1143 1.9012 2.2281 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0
2 4 1 0
2 1 1 0
3 2 2 0
4 5 1 0
5 6 2 0
6 12 1 0
6 7 1 0
8 7 2 0
8 11 1 0
9 8 1 0
10 5 1 0
10 9 2 0
12 14 1 1
13 12 1 0
14 15 2 0
14 19 1 0
15 16 1 0
16 17 2 0
18 17 1 0
19 18 2 0
20 19 1 0
M END
| 2,688 | 0.222256 | -1.397579 | 2.571319 | -6.084466 | -1.066686 | 5.017779 | -55,151.409721 |
1,995 | CN1CCN(c2nc3cc(C(F)(F)F)ccc3n3cccc23)CC1 | RDKit 3D
24 27 0 0 0 0 0 0 0 0999 V2000
1.4789 3.1416 -1.7142 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4950 2.1532 -2.7862 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1079 2.6258 -4.0251 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6533 2.6571 -4.0052 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1896 1.3483 -3.6043 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6057 0.8703 -2.3427 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0688 0.8584 -2.4030 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6282 0.4189 -4.5289 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3248 -0.8462 -4.3375 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7661 -1.7920 -5.2346 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5122 -1.4780 -6.3971 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8860 -2.4765 -7.3053 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5314 -3.7961 -7.0682 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7990 -4.1274 -5.9164 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4231 -3.1406 -5.0171 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3735 -5.5530 -5.7029 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3394 -6.4242 -6.0796 F 0 0 0 0 0 0 0 0 0 0 0 0
4.0764 -5.8119 -4.4111 F 0 0 0 0 0 0 0 0 0 0 0 0
3.2722 -5.8630 -6.4298 F 0 0 0 0 0 0 0 0 0 0 0 0
5.8667 -0.1334 -6.5557 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4803 0.8435 -5.6252 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1142 2.0277 -5.9897 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8678 1.7689 -7.1556 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7012 0.4381 -7.4839 C 0 0 0 0 0 0 0 0 0 0 0 0
2 7 1 0
2 1 1 0
3 4 1 0
3 2 1 0
4 5 1 0
5 6 1 0
7 6 1 0
8 9 2 0
8 5 1 0
10 15 2 0
10 9 1 0
11 10 1 0
12 13 1 0
12 11 2 0
13 14 2 0
14 16 1 0
14 15 1 0
16 18 1 0
17 16 1 0
19 16 1 0
20 11 1 0
20 21 1 0
21 8 1 0
22 21 2 0
23 22 1 0
24 23 2 0
24 20 1 0
M END
| 2,689 | 1.157254 | 4.596617 | -0.402585 | -5.200096 | -1.156484 | 4.043612 | -32,016.249021 |
1,997 | OC[C@@H]1O[C@@H](n2cnc3c(NC4CCCCC4)ncnc32)[C@@H](O)[C@@H]1O | RDKit 3D
25 28 0 0 1 0 0 0 0 0999 V2000
-0.2153 -2.4421 -2.0493 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8104 -2.3511 -0.9077 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2334 -1.6076 0.3066 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0898 -2.2309 0.8032 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1035 -2.3509 -0.3498 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5292 -3.0839 -1.5750 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8823 -3.5417 1.4243 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5838 -3.7378 2.7295 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4974 -2.6894 3.5728 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2239 -2.9291 4.8658 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0122 -4.0979 5.4783 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0954 -5.1177 4.6125 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3689 -5.0377 3.2476 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3695 -6.2909 2.6587 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1083 -7.1097 3.6491 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0588 -6.4706 4.8704 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4023 -7.0491 6.1519 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7120 -7.9239 6.7834 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1260 -8.8877 7.6309 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2900 -9.1690 6.6661 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5416 -7.9049 6.0097 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6067 -9.6242 7.2870 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1398 -8.6290 8.1632 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5019 -8.2006 8.8107 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4166 -8.6916 5.8207 O 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0
1 2 1 0
2 3 1 0
3 4 1 0
4 7 1 0
5 4 1 0
6 5 1 0
7 8 1 0
8 13 1 0
8 9 2 0
9 10 1 0
10 11 2 0
12 16 1 0
12 11 1 0
13 12 2 0
14 13 1 0
14 15 2 0
15 16 1 0
17 16 1 6
17 18 1 0
18 19 1 0
19 24 1 1
20 22 1 1
20 19 1 0
21 17 1 0
21 20 1 0
22 23 1 0
18 25 1 6
M END
| 2,692 | -0.230947 | -1.445352 | -2.528825 | -5.695343 | -0.47892 | 5.216423 | -32,604.746248 |
2,000 | COc1ccc2c(cc(N)c3c4cc5c(cc4ccc23)OCO5)c1OC | RDKit 3D
26 30 0 0 0 0 0 0 0 0999 V2000
2.2997 1.7039 -0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7129 0.4916 0.5390 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4346 0.5621 1.6990 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8595 -0.6493 2.2422 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6210 -0.6767 3.4373 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1113 -1.9031 3.9577 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8198 -1.9748 5.1320 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0624 -0.7784 5.9234 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7259 0.4722 5.3315 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9606 0.5397 4.0986 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5017 1.7463 3.5271 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7579 1.7646 2.3608 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1688 1.6715 5.9649 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8627 1.6535 7.1388 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0965 0.4374 7.8362 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7157 0.4784 9.1210 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8376 -0.6935 9.8093 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3482 -1.8972 9.2812 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7643 -1.9868 8.0478 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6558 -0.7981 7.2530 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5431 -2.9065 10.1941 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1725 -2.3075 11.3302 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3683 -0.9155 11.0548 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3059 -3.2331 5.5412 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6002 -1.8415 1.6011 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2422 -2.2835 1.6641 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
3 12 1 0
4 5 1 0
5 6 2 0
5 10 1 0
6 7 1 0
7 24 1 0
7 8 2 0
8 20 1 0
9 8 1 0
9 13 1 0
10 9 2 0
11 10 1 0
12 11 2 0
13 14 2 0
14 15 1 0
15 16 1 0
16 17 2 0
17 23 1 0
18 17 1 0
18 21 1 0
19 18 2 0
20 15 2 0
20 19 1 0
21 22 1 0
23 22 1 0
25 26 1 0
25 4 1 0
M END
| 2,702 | -0.16145 | 0.445209 | 0.082017 | -4.903492 | -1.031311 | 3.87218 | -31,731.02984 |
2,002 | O=C1C[C@@H](C(=O)O)N[C@H](C(=O)O)C1 | RDKit 3D
13 13 0 0 1 0 0 0 0 0999 V2000
0.7244 1.4399 -0.4887 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7392 1.3130 0.0241 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3267 -0.0074 -0.1877 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5044 -1.1442 0.2437 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9928 -1.0843 -0.1386 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5902 0.3017 0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6788 0.4996 0.5375 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6898 -1.3471 1.7709 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1033 -1.9304 2.4673 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8494 -0.8479 2.2337 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6101 2.3351 -0.7138 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2577 2.0472 -1.6899 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5614 3.6061 -0.2604 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 6 1 0
3 2 1 0
3 4 1 0
4 8 1 1
5 6 1 0
5 4 1 0
6 7 2 0
8 10 1 0
8 9 2 0
11 13 1 0
2 11 1 6
12 11 2 0
M END
| 2,704 | -0.758037 | 1.204888 | -2.483701 | -7.121219 | -1.232676 | 5.888544 | -19,130.558429 |
2,004 | OC(O)C(Cl)(Cl)Cl | RDKit 3D
7 6 0 0 0 0 0 0 0 0999 V2000
1.0513 0.0005 -0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5012 -1.2686 -0.7894 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7251 -1.0559 -2.5576 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.4173 -2.7241 -0.2412 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2421 -1.4767 -0.4317 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.8099 -0.1869 1.3037 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3943 0.2299 -0.3407 O 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0
2 5 1 0
2 4 1 0
2 1 1 0
3 2 1 0
7 1 1 0
M END
| 2,707 | 0.893769 | 1.520629 | 1.34338 | -8.14981 | -1.14832 | 7.001489 | -43,783.64489 |
2,005 | O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1 | RDKit 3D
19 19 0 0 0 0 0 0 0 0999 V2000
-1.6826 0.8592 -0.9811 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3221 1.0444 -0.7484 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4890 -0.0031 -0.2593 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1509 -1.2362 -0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5128 -1.4033 -0.2447 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3134 -0.3682 -0.7384 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7907 -0.5746 -1.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1138 -1.1117 -2.4135 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7666 -0.1353 -3.5612 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5969 1.1377 -3.4915 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2314 2.1689 -2.9809 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8586 1.0528 -4.0017 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8628 0.1739 -0.0373 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6990 -0.9626 0.3057 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7138 -1.3725 1.7827 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6614 -0.2233 2.8257 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.5027 1.4452 -0.3546 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3062 2.4958 0.7445 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0491 4.0743 0.2331 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
1 6 1 0
2 3 1 0
3 13 1 0
3 4 2 0
5 4 1 0
6 5 2 0
7 6 1 0
8 7 1 0
9 10 1 0
9 8 1 0
10 11 2 0
12 10 1 0
13 14 1 0
14 15 1 0
15 16 1 0
17 13 1 0
17 18 1 0
19 18 1 0
M END
| 2,708 | -0.87223 | -6.998164 | -2.022148 | -5.428671 | -0.168711 | 5.259961 | -45,457.570406 |
2,006 | O=C(O)CCC(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@@H](O)c1ccc([N+](=O)[O-])cc1 | RDKit 3D
27 27 0 0 1 0 0 0 0 0999 V2000
-4.0510 1.9398 -0.8355 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4369 3.2364 -0.5017 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8957 3.8225 0.6394 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9819 3.1514 1.4517 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6037 1.8594 1.1030 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1352 1.2411 -0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6989 -0.1760 -0.3858 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3484 -1.2291 0.5534 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8125 -1.4675 0.1827 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5008 -2.2205 1.2044 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5269 -3.5651 1.0884 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9794 -4.1835 0.1953 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2582 -4.1967 2.2538 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3072 -4.3814 3.4607 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9528 -3.0346 4.0968 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7881 -2.3005 4.5612 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6433 -2.6821 4.1082 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6083 -2.4909 0.5213 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4099 -2.5958 1.1290 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8305 -1.6818 1.7047 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7427 -3.9865 1.1381 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4081 -4.9643 2.5219 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.8854 -4.8848 -0.4067 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.0257 -0.5582 -1.7172 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2951 5.1939 0.9949 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1056 5.7607 0.2622 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7941 5.6914 2.0025 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
1 6 1 0
2 3 1 0
3 25 1 0
3 4 2 0
5 4 1 0
6 5 2 0
7 6 1 0
7 8 1 0
8 9 1 6
9 10 1 0
11 10 1 0
11 13 1 0
12 11 2 0
13 14 1 0
14 15 1 0
15 17 1 0
15 16 2 0
18 8 1 0
18 19 1 0
19 21 1 0
19 20 2 0
21 22 1 0
23 21 1 0
7 24 1 6
25 27 1 0
26 25 2 0
M CHG 2 25 1 27 -1
M END
| 2,709 | 1.745391 | -5.184587 | -3.793966 | -7.472246 | -2.514332 | 4.957914 | -60,214.464474 |
2,007 | CN1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 | RDKit 3D
21 23 0 0 1 0 0 0 0 0999 V2000
0.1723 -0.5229 -0.7537 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6005 -0.2319 -0.8007 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4482 -1.4286 -0.8615 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5177 -2.0685 -2.2616 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9322 -1.1226 -3.3190 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0540 0.0633 -3.2599 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9812 0.7076 -1.8625 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3813 -0.8379 -3.3346 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1925 -2.1194 -3.5616 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7544 -3.1165 -4.4435 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5339 -4.2478 -4.6821 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7680 -4.4006 -4.0461 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2118 -3.4154 -3.1635 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4267 -2.2863 -2.9225 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7396 0.1821 -4.4183 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5439 1.2843 -4.1114 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9242 2.2033 -5.0917 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4850 2.0154 -6.3989 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6773 0.9278 -6.7348 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3142 0.0191 -5.7442 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9503 3.1677 -7.6458 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 6 1 0
5 4 1 0
6 7 1 0
7 2 1 0
8 5 1 6
9 8 1 0
9 14 1 0
10 9 2 0
11 10 1 0
11 12 2 0
12 13 1 0
13 14 2 0
15 16 2 0
15 8 1 0
17 16 1 0
18 17 2 0
19 18 1 0
19 20 2 0
20 15 1 0
21 18 1 0
M END
| 2,710 | -0.761902 | -1.505668 | 1.321922 | -4.987847 | -0.571439 | 4.416408 | -34,510.400941 |
2,008 | Cl[C@H]1[C@@H]2[C@H](C[C@H]1Cl)[C@@]1(Cl)[C@H](Cl)[C@@H](Cl)[C@]2(Cl)C1(Cl)Cl | RDKit 3D
18 20 0 0 1 0 0 0 0 0999 V2000
1.6760 -0.9419 -0.8390 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2615 -0.6514 -0.3029 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3147 0.8094 0.2896 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8192 1.2404 0.2982 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5179 -0.1401 0.1594 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2738 -0.1051 -0.2257 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.3957 2.4615 -0.8985 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.8786 1.5091 -0.4297 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1856 0.9384 0.2254 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1807 -0.5645 -0.1752 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0016 -0.6351 -1.2169 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0054 0.7993 -1.8354 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5343 1.2242 -2.7003 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.2964 1.1121 -3.0104 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.0717 -1.9946 -2.3582 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.7972 -1.1538 -0.6942 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.3281 1.1888 2.0061 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.8833 3.2873 -0.4338 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6
1 5 1 0
2 3 1 0
3 4 1 6
5 4 1 0
5 6 1 6
4 7 1 6
8 18 1 6
8 9 1 0
8 3 1 0
9 17 1 1
10 9 1 0
11 15 1 6
11 2 1 0
11 10 1 0
12 11 1 0
12 8 1 0
13 12 1 0
14 12 1 0
10 16 1 6
M END
| 2,711 | -0.095557 | -1.875539 | 2.625516 | -7.93484 | -1.205464 | 6.729376 | -110,679.668463 |
2,009 | C/N=C1\CN(O)[C](c2ccccc2)c2cc(Cl)ccc2[N]1 | RDKit 3D
21 23 0 0 1 0 0 0 0 0999 V2000
3.8811 -0.7010 1.8361 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0483 -2.0734 1.4227 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4810 -2.4060 0.2634 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8305 -1.4583 -0.8998 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7342 -1.4182 -1.8509 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3339 -2.5006 -2.5786 C 0 0 0 0 0 3 0 0 0 0 0 0
3.9368 -3.7648 -2.4491 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8636 -4.6457 -3.5955 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4016 -5.8924 -3.5772 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0601 -6.4000 -2.4129 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1505 -5.6171 -1.3079 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6060 -4.2702 -1.2249 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7126 -3.7270 -0.0319 N 0 0 0 0 0 2 0 0 0 0 0 0
4.3259 -6.9163 -5.0073 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.2848 -2.2092 -3.5901 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4152 -1.1135 -4.4601 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4248 -0.8327 -5.3982 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2840 -1.6363 -5.4731 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1438 -2.7252 -4.6108 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1381 -3.0130 -3.6769 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6934 -0.5462 -1.4396 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 2 0
4 3 1 0
5 21 1 0
5 4 1 0
6 15 1 0
6 7 1 0
6 5 1 0
7 12 2 0
8 9 2 0
8 7 1 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 1 0
13 3 1 0
14 9 1 0
16 15 2 0
17 16 1 0
18 17 2 0
18 19 1 0
19 20 2 0
20 15 1 0
M RAD 2 6 2 13 2
M END
| 2,712 | -0.927289 | 4.997906 | -3.785722 | -5.142952 | -2.31841 | 2.824542 | -35,856.139938 |
2,012 | CCN(CC)CCC[C@@H](C)Nc1ccnc2cc(Cl)ccc12 | RDKit 3D
22 23 0 0 1 0 0 0 0 0999 V2000
3.3605 3.7751 -1.0923 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7241 3.7765 -1.7858 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6048 2.6952 -1.3244 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6061 2.3337 -2.3376 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0421 1.4416 -3.4451 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2212 2.9998 -0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5522 1.7418 0.7858 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1769 2.0820 2.1453 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5937 0.8655 3.0072 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4200 -0.0530 3.3660 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6458 0.0549 2.3896 N 0 0 0 0 0 0 0 0 0 0 0 0
9.9676 0.4102 2.2929 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8791 -0.3933 1.5108 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4965 -1.5642 0.8091 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3995 -2.2884 0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7406 -1.8544 -0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1650 -0.7354 0.6698 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2483 0.0205 1.4484 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7449 1.1116 2.1019 N 0 0 0 0 0 0 0 0 0 0 0 0
11.8800 1.7998 2.8226 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5087 1.5130 2.9513 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8807 -2.7860 -0.9683 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2 3 1 0
2 1 1 0
3 6 1 0
4 3 1 0
5 4 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 6
11 9 1 0
12 11 1 0
12 21 2 0
13 12 1 0
14 13 2 0
15 14 1 0
16 15 2 0
16 17 1 0
17 18 2 0
18 13 1 0
18 19 1 0
19 20 2 0
20 21 1 0
22 16 1 0
M END
| 2,719 | -5.491181 | 0.996603 | 0.912903 | -5.651805 | -1.159205 | 4.4926 | -36,083.239859 |
2,013 | COc1ccc(/C(Cl)=C(/c2ccc(OC)cc2)c2cccc(OC)c2)cc1 | RDKit 3D
27 29 0 0 0 0 0 0 0 0999 V2000
4.1726 0.8319 1.7903 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2814 1.0235 0.7036 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5422 2.0357 -0.1741 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6378 2.9027 -0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8065 3.8965 -1.0537 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8929 4.0704 -2.1016 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8026 3.1833 -2.1715 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6285 2.1806 -1.2286 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1216 5.1259 -3.1285 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1882 6.0356 -3.5023 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2561 6.9793 -4.6394 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8984 8.3343 -4.4982 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9660 9.2098 -5.5708 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3804 8.7530 -6.8316 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7200 7.4053 -6.9979 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6530 6.5366 -5.9086 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4109 9.6908 -7.8211 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8151 9.2852 -9.1194 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6663 6.1694 -2.5802 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.4961 5.1557 -3.7245 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0660 3.9756 -4.2128 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3621 3.9683 -4.7442 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1136 5.1487 -4.7721 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5487 6.3235 -4.2655 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2586 6.3385 -3.7476 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7999 2.7580 -5.2053 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1060 2.6811 -5.7506 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 4 2 0
3 2 1 0
5 4 1 0
6 5 2 0
7 6 1 0
7 8 2 0
8 3 1 0
9 6 1 0
10 9 2 0
10 19 1 0
11 12 2 0
11 10 1 0
13 12 1 0
14 13 2 0
15 14 1 0
15 16 2 0
16 11 1 0
17 14 1 0
18 17 1 0
20 9 1 0
21 20 2 0
22 21 1 0
23 22 2 0
23 24 1 0
24 25 2 0
25 20 1 0
26 22 1 0
27 26 1 0
M END
| 2,721 | 4.148092 | -0.588943 | -1.708609 | -5.202817 | -1.009542 | 4.193274 | -42,855.636217 |
2,014 | Oc1c(Cl)cc(Cl)c2cccnc12 | RDKit 3D
13 14 0 0 0 0 0 0 0 0999 V2000
-2.4377 0.5701 -0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3086 1.3583 0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0298 0.7477 -0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0058 -0.6781 -0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2290 -1.4012 -0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4125 -0.6868 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4056 0.7264 0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2201 1.4248 0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2659 3.1827 0.0671 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.9420 -1.5282 -0.0467 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.1941 -2.7428 -0.0926 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1277 -1.4452 -0.0693 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2983 -0.8371 -0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
3 2 1 0
3 8 2 0
4 3 1 0
5 4 2 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 1 0
10 6 1 0
11 5 1 0
12 13 2 0
12 4 1 0
13 1 1 0
M END
| 2,722 | -3.44348 | 1.089798 | 0.016537 | -6.040927 | -1.951056 | 4.089871 | -37,996.408078 |
2,016 | NC(=O)OC[C@@H](O)COc1ccc(Cl)cc1 | RDKit 3D
16 16 0 0 1 0 0 0 0 0999 V2000
-3.3195 -2.9405 0.2356 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1528 -3.4898 -0.2822 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4162 -2.7732 -1.2283 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8405 -1.5195 -1.6552 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0143 -0.9666 -1.1354 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7566 -1.6773 -0.1867 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9180 -1.2282 0.3801 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4056 0.0715 0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6398 0.3195 0.8974 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7693 -0.6612 0.5570 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9527 -0.3923 1.3224 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.7282 0.6258 0.8598 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4889 1.2860 -0.1345 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.8335 0.7653 1.6521 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3019 0.2890 2.2751 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0619 -3.4661 -1.8859 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 2 0
4 5 1 0
5 6 2 0
6 1 1 0
6 7 1 0
8 7 1 0
8 9 1 0
9 15 1 1
10 9 1 0
10 11 1 0
12 11 1 0
12 14 1 0
13 12 2 0
16 3 1 0
M END
| 2,724 | -1.551883 | 0.128541 | 1.522339 | -6.223244 | -0.514295 | 5.708949 | -32,766.157784 |
2,017 | CN(C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1 | RDKit 3D
19 20 0 0 1 0 0 0 0 0999 V2000
5.1708 -1.0906 1.5579 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5576 -2.4104 1.4745 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1344 -2.2989 1.1795 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2345 -3.2855 0.5117 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6201 -3.7578 0.9679 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6063 -4.5002 2.3270 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7284 -5.7506 2.2916 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0962 -6.8888 1.5591 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2776 -8.0170 1.5202 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0726 -8.0092 2.2215 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6788 -6.8939 2.9564 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5114 -5.7737 2.9843 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0324 -9.4313 2.1764 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8.0218 -4.8135 2.7976 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4147 -4.5389 4.1148 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7133 -4.8418 4.5167 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5872 -5.4116 3.5917 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1098 -5.6503 2.3036 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8652 -5.3616 1.9064 N 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 5 1 0
4 2 1 0
6 5 1 6
6 14 1 0
7 6 1 0
7 12 1 0
8 7 2 0
9 8 1 0
9 10 2 0
10 11 1 0
11 12 2 0
13 10 1 0
14 15 2 0
15 16 1 0
17 16 2 0
18 17 1 0
19 18 2 0
19 14 1 0
M END
| 2,725 | 1.931694 | 2.639696 | 1.197018 | -5.776977 | -0.753755 | 5.023222 | -32,404.341847 |
2,018 | CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21 | RDKit 3D
21 23 0 0 0 0 0 0 0 0999 V2000
2.3909 0.6991 -5.8140 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1066 1.6735 -4.7670 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6787 1.7202 -4.4780 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8819 1.4400 -3.5508 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3892 1.6620 -3.7327 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1002 1.6929 -2.3625 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5671 1.6686 -2.3709 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2691 2.8887 -2.5367 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6314 4.0456 -3.0162 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3227 5.2495 -3.1602 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6794 5.3274 -2.8611 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3322 4.1870 -2.3928 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6359 2.9932 -2.2044 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4710 1.6429 -1.4022 S 0 0 0 0 0 0 0 0 0 0 0 0
8.5876 0.2871 -2.1349 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2213 0.4224 -2.4672 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5341 -0.7352 -2.8743 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1923 -1.9622 -2.9439 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5440 -2.0893 -2.6536 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2330 -0.9419 -2.2589 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2723 -3.3804 -3.4384 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
5 4 1 0
5 6 1 0
7 6 1 0
8 7 1 0
8 13 2 0
9 8 1 0
10 9 2 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 1 0
15 14 1 0
16 7 1 0
16 15 2 0
17 16 1 0
18 17 2 0
18 19 1 0
19 20 2 0
20 15 1 0
21 18 1 0
M END
| 2,726 | -1.570858 | 1.532384 | -0.370488 | -5.058596 | -0.64491 | 4.413687 | -44,276.362561 |
2,020 | CN(C)CC/C=C1\c2ccccc2Sc2ccc(Cl)cc21 | RDKit 3D
21 23 0 0 0 0 0 0 0 0999 V2000
4.0100 -0.3727 -2.1025 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1545 -0.7648 -0.9886 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9143 -1.3539 -1.4782 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8280 -1.6579 -0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9255 -0.9548 0.7722 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4471 -1.8470 1.8640 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7251 -2.0643 2.2449 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9077 -1.3869 1.6536 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9200 -0.0067 1.3896 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0242 0.6110 0.8063 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1578 -0.1415 0.4937 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1916 -1.5015 0.7943 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0803 -2.1189 1.3780 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1743 -3.8639 1.7330 S 0 0 0 0 0 0 0 0 0 0 0 0
8.1166 -3.9439 3.1638 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0209 -3.0700 3.3009 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2191 -3.1809 4.4472 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4741 -4.1707 5.3907 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5398 -5.0570 5.2395 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3660 -4.9282 4.1261 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4416 -4.2927 6.8105 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 4 1 0
3 2 1 0
4 5 1 0
5 6 1 0
6 7 2 0
7 16 1 0
8 7 1 0
9 8 2 0
10 9 1 0
11 12 1 0
11 10 2 0
12 13 2 0
13 8 1 0
13 14 1 0
14 15 1 0
15 16 2 0
15 20 1 0
16 17 1 0
17 18 2 0
18 21 1 0
19 18 1 0
20 19 2 0
M END
| 2,729 | 0.392842 | 1.102796 | -1.826408 | -5.621872 | -1.156484 | 4.465388 | -43,806.976653 |
2,023 | O=c1[nH]c2cc(Cl)c(O)cc2o1 | RDKit 3D
12 13 0 0 0 0 0 0 0 0999 V2000
0.9309 1.4395 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2561 0.7246 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2479 -0.6720 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9194 -1.4093 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1333 -0.7000 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1244 0.7066 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6461 1.5699 0.0047 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.3400 -1.3310 0.0027 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5365 -1.1470 -0.0040 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4052 -0.0493 -0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6032 -0.1410 -0.0063 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6054 1.0784 -0.0030 N 0 0 0 0 0 0 0 0 0 0 0 0
1 6 2 0
2 1 1 0
3 2 2 0
3 4 1 0
4 5 2 0
5 6 1 0
5 8 1 0
6 7 1 0
9 3 1 0
10 9 1 0
10 12 1 0
11 10 2 0
12 2 1 0
M END
| 2,734 | 1.42311 | 0.267637 | 0.007729 | -5.959293 | -0.791851 | 5.167442 | -27,477.452609 |
2,024 | C=C1CC[C@@H](O)C/C1=C\C=C1/CCC[C@@]2(C)[C@H]1CC[C@H]2[C@H](C)CCCC(C)C | RDKit 3D
28 30 0 0 1 0 0 0 0 0999 V2000
8.9205 2.4811 -4.0147 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6622 2.8002 -3.1930 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1390 4.2029 -3.5380 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5489 1.7493 -3.3790 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8918 0.3338 -2.8912 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7086 -0.6375 -3.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9215 -2.0524 -2.4278 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5540 -2.7525 -2.3117 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0230 -2.8336 -3.2027 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6068 -3.2698 -4.6526 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7923 -4.8082 -4.7568 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8019 -5.2729 -3.2971 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5969 -4.1479 -2.5574 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4384 -4.3401 -1.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8618 -5.7569 -0.5973 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1617 -6.8714 -1.4120 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2692 -6.6546 -2.9094 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7060 -7.5647 -3.8102 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1592 -8.9162 -3.5361 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6309 -9.8150 -4.4364 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8212 -9.5249 -5.9140 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1871 -10.0005 -6.4428 C 0 0 1 0 0 0 0 0 0 0 0 0
10.4178 -11.4756 -6.1057 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3184 -11.7148 -4.5886 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0171 -11.1854 -4.0106 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2644 -11.9235 -3.1808 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3238 -9.7356 -7.8368 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1017 -4.2107 -2.9192 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
3 2 1 0
4 2 1 0
4 5 1 0
6 5 1 0
6 7 1 0
7 8 1 6
9 13 1 0
9 7 1 0
9 10 1 6
11 10 1 0
12 11 1 6
12 17 1 0
12 13 1 0
13 28 1 1
13 14 1 0
14 15 1 0
16 15 1 0
17 16 1 0
18 19 1 0
18 17 2 0
20 25 1 0
20 19 2 0
21 20 1 0
22 23 1 0
22 21 1 0
23 24 1 0
24 25 1 0
25 26 2 0
22 27 1 6
M END
| 2,735 | -1.014668 | -0.010529 | 0.875848 | -5.308941 | -0.759198 | 4.549744 | -30,764.290441 |
2,026 | O=C(O)c1cc(=O)c2ccccc2o1 | RDKit 3D
14 15 0 0 0 0 0 0 0 0999 V2000
-2.4467 -0.6469 0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3489 0.7541 -0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1093 1.3790 -0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0407 0.5853 -0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0301 -0.8142 0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2970 -1.4208 0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2101 -1.6189 0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2229 -2.8456 0.1076 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4340 -0.8102 0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3890 0.5413 -0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2426 1.2518 -0.0671 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5921 1.4526 -0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5497 2.5768 0.4015 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7399 0.9099 -0.4929 O 0 0 0 0 0 0 0 0 0 0 0 0
1 6 2 0
2 1 1 0
3 4 1 0
3 2 2 0
4 5 2 0
5 6 1 0
5 7 1 0
7 8 2 0
9 7 1 0
10 12 1 0
10 9 2 0
11 10 1 0
11 4 1 0
12 13 2 0
14 12 1 0
M END
| 2,741 | -2.675484 | -0.351654 | -1.3659 | -6.998768 | -2.421813 | 4.576955 | -18,655.14411 |
2,027 | CC(C)=C[C@H]1[C@@H](C(=O)O)C1(C)C | RDKit 3D
12 12 0 0 1 0 0 0 0 0999 V2000
1.3523 0.0783 -0.6668 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3228 -1.0368 -0.9640 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5444 -2.0670 -0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9386 -2.2334 1.2369 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5600 -2.8656 1.5001 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8473 -3.5795 1.9175 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2787 -4.8353 1.1759 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1302 -3.6351 3.4104 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3834 -3.4220 0.4698 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4806 -3.8289 0.7741 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0346 -3.4759 -0.8199 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0642 -0.9229 -2.2728 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
2 3 2 0
4 3 1 6
4 5 1 0
4 6 1 0
5 6 1 0
6 8 1 0
7 6 1 0
9 10 2 0
5 9 1 6
11 9 1 0
12 2 1 0
M END
| 2,743 | 4.71864 | 2.674404 | 0.227722 | -6.742981 | -0.31021 | 6.432771 | -14,724.641627 |
2,028 | CC(=O)Nc1ccc(C(=O)Nc2ccccc2N)cc1 | RDKit 3D
20 21 0 0 0 0 0 0 0 0999 V2000
0.7532 0.6081 -0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1945 0.6469 0.3406 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4956 0.4798 1.5118 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1122 0.8934 -0.6646 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5117 1.0115 -0.5830 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2280 0.9095 0.6201 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6151 1.0357 0.6044 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3224 1.2619 -0.5848 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5917 1.3820 -1.7755 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2115 1.2531 -1.7783 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8132 1.4125 -0.6827 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3389 1.9239 -1.6686 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5267 0.9136 0.3821 N 0 0 0 0 0 0 0 0 0 0 0 0
10.9108 0.9885 0.6254 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7911 1.8246 -0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1329 1.8882 0.3062 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6071 1.1300 1.3759 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7378 0.2714 2.0510 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3959 0.1810 1.6808 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4624 -0.6592 2.3586 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
4 5 1 0
4 2 1 0
5 6 2 0
7 6 1 0
8 7 2 0
9 8 1 0
10 9 2 0
10 5 1 0
11 8 1 0
11 13 1 0
12 11 2 0
13 14 1 0
14 19 2 0
15 16 2 0
15 14 1 0
16 17 1 0
17 18 2 0
19 18 1 0
19 20 1 0
M END
| 2,746 | -2.473314 | -2.386107 | -0.324711 | -5.507584 | -1.096619 | 4.410966 | -24,364.36487 |
2,029 | c1ccc(C2(c3ccccc3)C[C@@H]2[C]2[N]CCN2)cc1 | RDKit 3D
20 23 0 0 1 0 0 0 0 0999 V2000
-1.5570 1.1985 -1.5509 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3008 0.1568 -0.4313 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0165 0.4947 0.1333 N 0 0 0 0 0 2 0 0 0 0 0 0
0.5601 1.3214 -0.6895 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.1828 1.6426 -1.8325 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9326 1.8383 -0.4713 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8180 2.2891 -1.6126 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3271 3.3158 -0.6212 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2980 4.3363 -1.0548 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3330 4.9168 -2.3304 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3975 5.8866 -2.7029 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5859 6.2938 -1.8020 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6277 5.7266 -0.5251 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3059 4.7602 -0.1556 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3176 3.8549 0.3896 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1984 3.5746 1.7563 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1013 4.1127 2.6763 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1360 4.9409 2.2416 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2628 5.2290 0.8804 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3599 4.6911 -0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
4 5 1 0
6 4 1 6
4 3 1 0
5 1 1 0
7 8 1 0
7 6 1 0
8 6 1 0
8 15 1 0
9 8 1 0
9 14 1 0
10 9 2 0
11 10 1 0
11 12 2 0
12 13 1 0
13 14 2 0
15 16 2 0
16 17 1 0
18 17 2 0
19 18 1 0
20 15 1 0
20 19 2 0
M RAD 2 3 2 4 2
M END
| 2,747 | -0.362035 | 2.481601 | -1.420894 | -5.613709 | -0.47892 | 5.134788 | -21,938.39425 |
2,030 | CC1(C)S[C@@H]2[C@@H](NC(=O)C3(N)CCCCC3)C(=O)N2[C@@H]1C(=O)O | RDKit 3D
23 25 0 0 1 0 0 0 0 0999 V2000
1.0935 1.6584 0.4715 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1170 0.1517 0.7699 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3626 -0.7038 -0.5288 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8080 -0.6987 -0.7462 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6366 -0.8663 0.4567 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6007 -0.2707 1.8617 S 0 0 0 0 0 0 0 0 0 0 0 0
4.7052 0.0764 -0.2070 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6710 0.2010 -1.3422 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5777 0.8314 -2.3831 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0038 -0.4261 -0.5357 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1488 0.1266 0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0802 1.0255 0.8337 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5143 -0.3371 -0.5740 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5497 -0.3628 0.5688 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3246 -1.5236 1.5489 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3076 -2.8786 0.8265 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2767 -2.8892 -0.3125 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5036 -1.7109 -1.2746 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9431 0.6778 -1.5580 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4442 -0.2802 -1.6970 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7360 -0.5367 -1.6077 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9396 0.3666 -2.7496 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1609 -0.2815 1.4960 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 23 1 0
2 6 1 0
3 2 1 0
4 3 1 0
4 5 1 0
5 6 1 1
7 5 1 0
8 4 1 0
8 7 1 0
9 8 2 0
7 10 1 6
10 11 1 0
11 12 2 0
13 11 1 0
13 14 1 0
14 15 1 0
16 15 1 0
17 16 1 0
18 13 1 0
18 17 1 0
19 13 1 0
20 21 2 0
3 20 1 6
22 20 1 0
M END
| 2,748 | 2.696293 | -2.585691 | 1.26619 | -6.634136 | -0.987773 | 5.646362 | -39,423.857188 |
2,031 | Cc1cc(C2CCCCC2)n(O)c(=O)c1 | RDKit 3D
15 16 0 0 0 0 0 0 0 0999 V2000
1.0458 -0.7500 -1.6442 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1450 -0.7513 -0.6098 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9799 -0.1152 0.6020 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0195 -0.0950 1.5768 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0517 0.4476 2.6978 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1822 -0.7939 1.1891 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4012 -1.4460 0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3656 -1.4163 -0.8991 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7595 -2.1018 -0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9422 -3.3351 0.7703 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2420 -4.5946 0.2449 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7397 -4.9552 -1.1612 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5083 -3.7923 -2.1363 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1164 -2.4726 -1.6213 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1855 -0.7279 2.1408 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
6 4 1 0
6 15 1 0
7 6 1 0
8 2 1 0
8 7 2 0
9 7 1 0
9 10 1 0
11 10 1 0
12 11 1 0
13 14 1 0
13 12 1 0
14 9 1 0
M END
| 2,749 | 0.408906 | -2.022433 | -3.507917 | -5.747045 | -0.840832 | 4.906213 | -18,304.696095 |
2,034 | COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC/C=C/c2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1 | RDKit 3D
36 38 0 0 1 0 0 0 0 0999 V2000
0.4903 -3.5766 -0.2431 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8605 -3.2134 0.2695 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1972 -2.1048 0.9846 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6125 -1.9200 1.5220 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6177 -2.7524 0.7226 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2161 -3.8501 0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8559 -4.1189 -0.0669 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0756 -4.8407 -0.7224 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0014 -2.2516 0.7988 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3077 -1.2496 1.4246 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9143 -2.9912 0.1104 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2804 -2.4840 0.1303 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5144 -1.4836 -0.9604 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7045 -0.1773 -0.7188 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9564 0.8879 -1.6994 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9387 2.2243 -1.2633 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1602 3.2758 -2.1512 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4114 3.0118 -3.4980 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4414 1.6878 -3.9469 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2197 0.6391 -3.0595 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7056 -2.2325 3.0232 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2910 -1.3129 3.8981 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3760 -1.6191 5.2542 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9002 -2.8180 5.7826 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3195 -3.7322 4.9081 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2238 -3.4407 3.5455 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9875 -0.6397 6.1680 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3782 0.4261 5.6933 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0715 -0.9428 7.3598 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1808 -1.0807 1.2755 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0077 -1.1045 0.9286 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7078 -0.0602 2.0008 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8190 1.0189 2.3407 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7107 2.0454 1.2277 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9636 2.6745 1.0614 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9669 3.6148 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 30 1 0
3 4 1 0
4 21 1 1
5 9 1 0
5 4 1 0
6 5 2 0
7 6 1 0
7 2 1 0
8 6 1 0
9 10 2 0
11 12 1 0
11 9 1 0
13 14 2 0
13 12 1 0
15 16 2 0
15 14 1 0
17 16 1 0
18 17 2 0
19 18 1 0
19 20 2 0
20 15 1 0
21 26 1 0
21 22 2 0
22 23 1 0
23 24 2 0
23 27 1 0
25 24 1 0
26 25 2 0
27 29 1 0
28 27 2 0
30 32 1 0
31 30 2 0
32 33 1 0
34 33 1 0
35 34 1 0
36 35 1 0
M CHG 2 27 1 29 -1
M END
| 2,752 | -1.743255 | -4.931797 | -7.0515 | -5.755208 | -1.961941 | 3.793267 | -45,761.315604 |
2,035 | CN(C(=O)CCCOc1ccc2[nH]c(=O)ccc2c1)C1CCCCC1 | RDKit 3D
25 27 0 0 0 0 0 0 0 0999 V2000
3.2345 -0.7186 -3.7251 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1314 0.1088 -3.2591 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7562 -0.0806 -3.7978 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4232 0.9113 -4.9360 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9651 0.4909 -6.3092 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4735 -0.9145 -6.6869 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8728 -1.9508 -5.6245 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4236 -1.5304 -4.2106 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2792 1.1519 -2.3703 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3288 1.8738 -2.0703 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6519 1.4529 -1.7631 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4906 2.3681 -2.6747 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7991 2.8173 -2.0359 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4845 3.5694 -0.8685 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5068 4.0901 -0.1266 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8585 3.9479 -0.4137 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8311 4.5341 0.4250 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4217 5.2665 1.5613 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0505 5.4036 1.8428 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1106 4.8243 1.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3901 5.8330 2.3707 N 0 0 0 0 0 0 0 0 0 0 0 0
10.7728 5.7587 2.1820 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5449 6.3019 2.9659 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1632 4.9935 0.9971 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2464 4.4217 0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 9 1 0
3 2 1 0
4 3 1 0
5 4 1 0
6 5 1 0
6 7 1 0
7 8 1 0
8 3 1 0
9 10 2 0
9 11 1 0
12 13 1 0
12 11 1 0
13 14 1 0
14 15 1 0
15 20 1 0
16 15 2 0
16 17 1 0
17 18 2 0
18 19 1 0
18 21 1 0
20 19 2 0
22 21 1 0
22 23 2 0
24 22 1 0
25 17 1 0
25 24 2 0
M END
| 2,753 | -1.49884 | -4.262704 | -4.354249 | -5.581055 | -1.455809 | 4.125246 | -30,286.139073 |
2,037 | CC(C)NC[C@H](O)c1ccc(N)c(C#N)c1 | RDKit 3D
16 16 0 0 1 0 0 0 0 0999 V2000
3.6935 -1.1773 -2.8007 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9367 -0.7480 -1.3512 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1423 -1.4855 -0.7586 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1541 0.7125 -1.3227 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9987 1.3612 -0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5912 2.7854 -0.1023 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6477 3.4508 1.2568 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5551 4.1478 1.7586 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5819 4.7216 3.0421 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7358 4.6048 3.8594 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8396 3.9095 3.3316 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7925 3.3471 2.0644 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7586 5.1164 5.1416 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4574 5.4515 3.5344 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5716 6.0637 3.9803 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8916 2.7034 -0.6573 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 4 1 0
2 3 1 0
4 5 1 0
6 5 1 0
6 7 1 0
7 8 2 0
7 12 1 0
8 9 1 0
9 14 1 0
9 10 2 0
10 13 1 0
11 10 1 0
12 11 2 0
14 15 3 0
6 16 1 1
M END
| 2,755 | 1.934865 | -3.085763 | -1.145788 | -5.757929 | -0.990494 | 4.767435 | -19,237.805644 |
2,041 | COc1cc(/C=C/C(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc(OC)c1OC | RDKit 3D
30 32 0 0 0 0 0 0 0 0999 V2000
-5.8706 7.4425 -2.0391 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9492 7.3196 -0.9507 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1104 6.2327 -1.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7435 6.4544 -1.1562 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8405 5.3816 -1.1415 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3409 4.0742 -0.9847 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7085 3.8438 -0.8309 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6081 4.9302 -0.8335 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9596 4.7219 -0.7165 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4145 4.4819 0.6199 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2775 2.6151 -0.6615 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4269 1.4784 -0.6589 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3941 5.5485 -1.2892 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2964 6.6968 -1.4145 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7791 6.6422 -1.5288 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4015 5.5902 -1.3614 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4660 7.8091 -1.7947 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9306 7.7150 -1.8300 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5393 9.1315 -1.8321 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8293 10.0737 -0.9682 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4309 10.2534 -1.4140 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9195 9.0735 -2.2731 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9455 9.7638 0.4622 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5381 10.9687 1.3202 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4873 10.9611 1.9627 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3693 12.0466 1.3186 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6197 12.2083 0.5622 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2046 13.5152 1.1208 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9551 14.3281 1.5003 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9942 13.2653 2.0515 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
3 2 1 0
3 8 2 0
4 5 2 0
4 3 1 0
5 6 1 0
6 7 2 0
7 11 1 0
8 7 1 0
8 9 1 0
9 10 1 0
11 12 1 0
13 5 1 0
14 13 2 0
15 14 1 0
15 16 2 0
17 15 1 0
18 17 1 0
19 18 1 0
19 20 1 0
20 23 1 0
21 20 1 0
22 17 1 0
22 21 1 0
23 24 1 0
24 25 2 0
26 24 1 0
26 30 1 0
27 28 1 0
27 26 1 0
28 29 1 0
29 30 1 0
M END
| 2,759 | 1.647895 | 1.877384 | -1.831646 | -5.649084 | -1.333358 | 4.315726 | -38,023.189242 |
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