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
|
|---|---|---|---|---|---|---|---|---|---|---|
3,202 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21 | RDKit 3D
23 25 0 0 0 0 0 0 0 0999 V2000
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M END
| 4,539 | -4.483743 | -1.425475 | 10.440085 | -5.945688 | -1.64901 | 4.296678 | -30,213.534854 |
3,204 | NCC[C@@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1 | RDKit 3D
21 22 0 0 1 0 0 0 0 0999 V2000
-2.3649 0.2511 0.8046 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7280 1.4838 0.6525 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3369 1.5432 0.5565 C 0 0 0 0 0 0 0 0 0 0 0 0
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14 13 1 0
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20 18 1 0
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M END
| 4,541 | -0.51924 | 2.462539 | 2.986498 | -6.326647 | -0.432661 | 5.893986 | -28,540.238365 |
3,205 | C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC | RDKit 3D
23 26 0 0 1 0 0 0 0 0999 V2000
5.2738 0.6462 2.2209 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3614 0.6613 0.9851 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3728 -0.5042 0.6577 C 0 0 2 0 0 0 0 0 0 0 0 0
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-0.5638 1.3324 3.3465 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1828 1.8911 2.0889 C 0 0 0 0 0 0 0 0 0 0 0 0
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11 14 1 6
15 16 1 0
17 16 1 0
18 17 2 0
19 18 1 0
20 19 2 0
21 19 1 0
22 21 1 0
23 22 1 6
23 17 1 0
M END
| 4,542 | 4.065154 | -2.410611 | 0.5048 | -6.209638 | -1.126551 | 5.083087 | -26,325.909124 |
3,206 | CNCCC=C1c2ccccc2CCc2ccccc21 | RDKit 3D
20 22 0 0 0 0 0 0 0 0999 V2000
4.5775 -1.3065 2.6113 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0282 -0.0756 1.9711 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3874 -0.1741 1.4459 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8086 1.0905 0.6710 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7896 2.3394 1.5101 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8413 3.0777 1.9214 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2497 2.7599 1.5324 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6697 2.8416 0.1984 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9878 2.5486 -0.1552 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9016 2.1719 0.8287 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4912 2.0958 2.1609 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1741 2.3891 2.5266 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7198 2.3552 3.9651 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4717 3.7633 4.5332 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3479 4.6033 3.9330 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0259 5.7764 4.6343 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0214 6.6437 4.2174 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3020 6.3454 3.0602 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6047 5.1891 2.3500 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6133 4.2958 2.7640 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
4 5 1 0
5 6 2 0
6 20 1 0
7 6 1 0
7 12 2 0
8 7 1 0
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11 12 1 0
12 13 1 0
13 14 1 0
15 14 1 0
15 16 2 0
17 16 1 0
18 17 2 0
19 20 2 0
19 18 1 0
20 15 1 0
M END
| 4,543 | 0.667189 | -0.298722 | 0.991197 | -5.817794 | -0.555112 | 5.262682 | -21,535.224352 |
3,207 | COc1ccc2c(c1OC)C(=O)O[C@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C | RDKit 3D
30 34 0 0 1 0 0 0 0 0999 V2000
1.3421 0.9233 0.2622 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6888 0.6364 -0.1988 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3938 1.7712 -0.7939 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.6957 -0.0951 -1.2806 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.9725 0.5848 -3.5461 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8620 1.5228 -4.3022 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2038 0.1731 -3.1035 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8424 -3.1963 -1.2974 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2228 -4.5574 -1.0852 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8403 -3.6326 -1.8148 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1497 -3.2210 -2.2185 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3388 -1.8759 -1.7823 O 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 4 1 0
6 5 2 0
7 6 1 0
8 7 2 0
8 9 1 0
9 26 1 0
9 10 2 0
10 5 1 0
10 11 1 0
11 2 1 6
12 13 1 0
12 11 1 0
13 18 2 0
14 13 1 0
15 14 2 0
15 16 1 0
16 17 2 0
17 18 1 0
19 16 1 0
19 20 1 0
21 15 1 0
22 21 1 0
23 25 1 0
23 14 1 0
24 23 2 0
12 25 1 6
26 27 1 0
28 8 1 0
29 28 1 0
29 30 1 0
30 7 1 0
M END
| 4,544 | -0.465285 | -5.458102 | 2.205124 | -5.268124 | -1.077571 | 4.190553 | -39,005.83135 |
3,208 | O=C(O)c1cc([N+](=O)[O-])ccc1NCCCc1ccccc1 | RDKit 3D
22 23 0 0 0 0 0 0 0 0999 V2000
-1.4228 -2.6883 -1.3506 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9888 -1.3690 -1.2099 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3761 -1.0794 -1.1926 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3302 -2.0985 -1.3150 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8810 -3.4180 -1.4587 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.8111 -1.7882 -1.2540 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3576 -1.8068 0.1895 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8555 -1.5053 0.2926 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6364 -2.5567 -0.3421 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9793 -2.5599 -0.4881 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6547 -3.6531 -1.1367 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0454 -3.6260 -1.2739 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7795 -2.5530 -0.7905 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1428 -1.4766 -0.1553 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7728 -1.4808 -0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2261 -2.5448 -0.9428 N 0 0 0 0 0 0 0 0 0 0 0 0
11.7558 -3.5075 -1.5042 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8439 -1.5715 -0.5001 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8925 -4.7975 -1.6609 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6737 -4.9374 -1.5959 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6605 -5.7396 -2.2539 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
4 7 1 0
4 3 2 0
5 4 1 0
6 5 2 0
6 1 1 0
7 8 1 0
8 9 1 0
10 9 1 0
11 10 1 0
11 16 1 0
12 11 2 0
13 12 1 0
13 14 2 0
14 15 1 0
15 16 2 0
17 14 1 0
17 19 1 0
18 17 2 0
20 21 2 0
20 12 1 0
22 20 1 0
M CHG 2 17 1 19 -1
M END
| 4,549 | -6.326632 | 0.450109 | 0.912958 | -6.157936 | -2.019085 | 4.138852 | -28,018.93055 |
3,210 | O=c1onc2n1-c1cc(Br)ccc1OC2 | RDKit 3D
15 17 0 0 0 0 0 0 0 0999 V2000
-1.0832 -1.8744 0.4750 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7326 -0.5634 0.1638 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9885 -0.2971 0.0305 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0272 1.1125 -0.1927 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7594 1.6399 -0.1896 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4760 2.7979 -0.3540 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9271 0.5408 0.0482 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4816 0.4386 0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0049 -0.8631 -0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1821 -1.9583 -0.1894 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3837 -1.0469 -0.0846 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2380 0.0537 -0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6987 1.3357 0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3218 1.5489 0.1294 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8737 2.8448 0.1954 Br 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 2 0
4 5 1 0
4 3 1 0
5 7 1 0
6 5 2 0
7 8 1 0
7 2 1 0
8 14 1 0
9 8 2 0
10 9 1 0
10 1 1 0
11 9 1 0
11 12 2 0
12 13 1 0
13 14 2 0
13 15 1 0
M END
| 4,551 | 2.094872 | -4.355728 | 1.352955 | -6.601482 | -1.284377 | 5.317105 | -88,572.626612 |
3,211 | O=c1[nH]c2cc(C(F)(F)F)ccc2n1-c1cc(C(F)(F)F)ccc1O | RDKit 3D
25 27 0 0 0 0 0 0 0 0999 V2000
2.2597 -0.6030 0.1937 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0992 -1.3819 0.1485 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1091 -0.7328 -0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1550 0.6684 -0.2337 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9905 1.4442 -0.1952 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2083 0.7832 0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4598 1.6154 0.0842 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5750 0.8626 0.1693 F 0 0 0 0 0 0 0 0 0 0 0 0
3.5842 2.4060 -1.0082 F 0 0 0 0 0 0 0 0 0 0 0 0
3.4494 2.4440 1.1555 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.4935 1.0038 -0.3962 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2952 -0.1160 -0.3301 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5238 -0.1497 -0.3879 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4311 -1.2015 -0.1581 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8376 -2.5730 -0.1514 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9431 -3.0138 0.6156 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2167 -4.3875 0.6659 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4409 -5.3055 -0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3824 -4.8585 -0.8244 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0963 -3.4952 -0.8908 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5327 -5.8078 -1.6184 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8934 -7.0946 -1.4358 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.6002 -5.5525 -2.9466 F 0 0 0 0 0 0 0 0 0 0 0 0
0.7769 -5.7024 -1.2792 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.7294 -2.1836 1.3323 O 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 7 1 0
6 1 1 0
7 8 1 0
7 10 1 0
9 7 1 0
11 12 1 0
11 4 1 0
12 14 1 0
13 12 2 0
14 15 1 0
14 3 1 0
15 16 2 0
16 17 1 0
16 25 1 0
18 17 2 0
19 18 1 0
20 19 2 0
20 15 1 0
21 22 1 0
21 24 1 0
21 19 1 0
23 21 1 0
M END
| 4,552 | -0.338561 | 1.891788 | 0.330428 | -6.446377 | -1.224512 | 5.221865 | -39,061.009178 |
3,215 | C=C[C@@H](O)C#CC#C/C=C/[C@@H](O)CCCCCCC | RDKit 3D
19 18 0 0 1 0 0 0 0 0999 V2000
6.9396 6.9852 -3.1777 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7544 5.7078 -2.9502 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3250 4.9343 -1.6965 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1445 3.6548 -1.4657 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7250 2.7960 -0.2529 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3760 3.1435 1.0993 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9667 4.4877 1.7191 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4729 4.6929 3.1574 C 0 0 1 0 0 0 0 0 0 0 0 0
9.9720 4.8002 3.2428 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7575 3.9658 3.9501 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1652 4.0806 4.0462 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3791 4.1524 4.1569 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7325 4.2504 4.2804 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9408 4.3490 4.3975 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4065 4.4436 4.5088 C 0 0 1 0 0 0 0 0 0 0 0 0
17.9624 3.2351 5.2502 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0224 2.5419 4.8419 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0229 4.6556 3.2431 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8598 5.8456 3.7524 O 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 7 1 0
7 8 1 0
8 9 1 0
8 19 1 6
9 10 2 0
10 11 1 0
11 12 3 0
12 13 1 0
13 14 3 0
14 15 1 0
15 16 1 0
17 16 2 0
15 18 1 6
M END
| 4,557 | -0.705618 | -1.200962 | -1.523079 | -6.11984 | -1.444925 | 4.674916 | -22,110.087101 |
3,216 | CCCCCCCC/C=C/CCCCCCC[C@]1(O)CC(=O)C=C[C@@H]1O | RDKit 3D
26 26 0 0 1 0 0 0 0 0999 V2000
8.3290 -15.3557 -8.0880 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2008 -15.1113 -9.0945 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5250 -14.0036 -10.1069 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3933 -13.7454 -11.1101 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7339 -12.7180 -12.2051 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0315 -11.2885 -11.7178 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8362 -10.5804 -11.0666 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1324 -9.1320 -10.6226 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0850 -9.0229 -9.4612 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2546 -8.3760 -9.4737 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1961 -8.2186 -8.3097 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6069 -8.7966 -8.5592 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6338 -10.3290 -8.6619 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9952 -10.9562 -9.0281 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9676 -11.2603 -7.8707 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5304 -10.0695 -7.0685 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3260 -9.0058 -7.8545 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8420 -9.2486 -8.0217 C 0 0 2 0 0 0 0 0 0 0 0 0
16.4994 -8.0336 -8.7043 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0005 -8.2004 -8.8961 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7746 -7.2589 -8.8242 O 0 0 0 0 0 0 0 0 0 0 0 0
18.4677 -9.5661 -9.2286 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6410 -10.6193 -9.1859 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1752 -10.5252 -8.8223 C 0 0 2 0 0 0 0 0 0 0 0 0
15.3681 -10.5058 -10.0091 O 0 0 0 0 0 0 0 0 0 0 0 0
16.4645 -9.4790 -6.7485 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 6 1 0
5 4 1 0
6 7 1 0
7 8 1 0
8 9 1 0
10 9 2 0
10 11 1 0
12 11 1 0
13 12 1 0
14 13 1 0
14 15 1 0
15 16 1 0
17 16 1 0
18 17 1 0
18 26 1 1
19 18 1 0
20 21 2 0
20 19 1 0
22 23 2 0
22 20 1 0
23 24 1 0
24 18 1 0
24 25 1 6
M END
| 4,558 | -1.856766 | -2.39998 | -0.546489 | -6.402839 | -1.556491 | 4.846348 | -30,644.661057 |
3,217 | C=C1C=C[C@@]2(CC1)C(=C)C[C@H](O)[C@@H](Br)C2(C)C | RDKit 3D
17 18 0 0 1 0 0 0 0 0999 V2000
0.8161 -0.1569 -0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3630 -0.1057 -0.0892 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8499 1.3584 0.0989 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4082 2.3158 -1.0145 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9017 1.7740 -2.3710 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5574 0.3205 -2.6043 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9318 -0.0586 -3.7241 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9807 -0.6457 -1.4824 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5409 -0.7257 -1.4310 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1211 -1.5149 -2.6152 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5880 -2.9299 -2.6379 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3209 -3.9886 -3.0174 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1888 -3.0625 -2.2355 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4558 -2.0479 -1.7438 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8443 3.6501 -0.8265 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3142 2.1546 1.8761 Br 0 0 0 0 0 0 0 0 0 0 0 0
2.8381 -0.9820 1.0887 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 17 1 0
3 16 1 1
4 15 1 1
4 3 1 0
5 4 1 0
6 5 1 0
7 6 2 0
8 6 1 0
8 9 1 1
8 2 1 0
10 9 1 0
11 10 1 0
11 13 1 0
12 11 2 0
13 14 2 0
14 8 1 0
M END
| 4,559 | 1.414846 | -1.976955 | -1.883545 | -6.147052 | -0.78913 | 5.357922 | -87,982.252914 |
3,218 | C=C1C[C@H](O)[C@@H](Br)C(C)(C)[C@@]12C=C/C(=C/Br)CC2 | RDKit 3D
18 19 0 0 1 0 0 0 0 0999 V2000
0.7354 -0.0807 0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2812 -0.0155 0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7531 1.4557 0.2490 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3022 2.3984 -0.8730 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8150 1.8511 -2.2212 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4910 0.3907 -2.4426 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8773 -0.0065 -3.5627 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9186 -0.5597 -1.3080 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4770 -0.6195 -1.2445 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0875 -1.3764 -2.4338 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5533 -2.7849 -2.5179 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2307 -3.8476 -2.9799 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0307 -3.7998 -3.6131 Br 0 0 0 0 0 0 0 0 0 0 0 0
3.1689 -2.9635 -2.0817 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4230 -1.9723 -1.5613 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7138 3.7404 -0.6921 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2138 2.2561 2.0185 Br 0 0 0 0 0 0 0 0 0 0 0 0
2.7532 -0.8772 1.2635 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 18 1 0
3 17 1 1
4 16 1 1
4 3 1 0
5 4 1 0
6 5 1 0
7 6 2 0
8 6 1 0
8 9 1 1
8 2 1 0
10 9 1 0
11 10 1 0
11 14 1 0
12 11 2 0
13 12 1 0
14 15 2 0
15 8 1 0
M END
| 4,560 | -0.118695 | -1.504745 | -1.243396 | -6.187869 | -1.085734 | 5.102135 | -158,004.83924 |
3,219 | Oc1c(Br)cc(Br)cc1Oc1ccc(Br)cc1Br | RDKit 3D
18 19 0 0 0 0 0 0 0 0999 V2000
-1.9730 0.4302 3.1698 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0909 1.2101 2.4304 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5296 2.3464 1.7475 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8866 2.6875 1.7956 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7825 1.9231 2.5470 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3156 0.8028 3.2281 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5483 -0.2501 4.2508 Br 0 0 0 0 0 0 0 0 0 0 0 0
-3.5793 4.1715 0.8100 Br 0 0 0 0 0 0 0 0 0 0 0 0
-0.5981 2.9944 0.9608 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2672 4.3245 1.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0322 5.0499 -0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4019 6.3699 0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6013 6.9857 1.2768 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3664 6.2369 2.4276 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0524 4.9003 2.3903 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2537 4.1340 3.4889 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6540 7.0451 4.1485 Br 0 0 0 0 0 0 0 0 0 0 0 0
0.7204 7.3644 -1.5606 Br 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
6 7 1 0
8 4 1 0
9 10 1 0
9 3 1 0
10 15 2 0
11 12 2 0
11 10 1 0
12 13 1 0
13 14 2 0
14 17 1 0
15 14 1 0
15 16 1 0
18 12 1 0
M END
| 4,563 | 1.0785 | -0.17422 | 1.483543 | -6.386512 | -1.153763 | 5.232749 | -296,790.155935 |
3,220 | Nc1nc(OCC2CCCCC2)c2[nH]cnc2n1 | RDKit 3D
18 20 0 0 0 0 0 0 0 0999 V2000
-3.2121 -0.4199 -1.5451 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2092 -1.5721 -1.7089 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7970 -1.1588 -1.2618 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7566 -0.5967 0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8019 0.5298 0.3437 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2155 0.1195 -0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9415 -1.6765 1.2445 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1522 -2.6101 1.1120 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1786 -3.6616 1.9532 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7532 -3.8312 2.8752 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6542 -4.9252 3.6852 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2731 -5.8827 3.6555 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2132 -5.6924 2.7144 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2170 -4.5906 1.8397 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3258 -4.7624 1.0298 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9158 -5.9247 1.4508 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2922 -6.5145 2.4465 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6177 -5.0119 4.6646 N 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0
2 1 1 0
2 3 1 0
3 4 1 0
4 5 1 0
4 7 1 0
6 5 1 0
8 7 1 0
8 9 1 0
9 10 2 0
10 11 1 0
11 18 1 0
12 11 2 0
13 12 1 0
14 9 1 0
14 13 2 0
15 16 1 0
15 14 1 0
16 17 2 0
17 13 1 0
M END
| 4,564 | -0.888972 | 3.41211 | -3.524002 | -5.518469 | -0.533343 | 4.985126 | -22,218.831335 |
3,221 | Clc1cccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)c1 | RDKit 3D
25 28 0 0 0 0 0 0 0 0999 V2000
-3.4687 -0.6028 0.3800 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3572 -1.9997 1.0099 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0461 -2.6966 0.6092 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7918 -1.8504 0.9222 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9345 -0.4321 0.3249 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2478 0.2658 0.7210 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4785 -1.7839 2.4173 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1790 -3.1291 2.8611 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0803 -3.3223 4.1640 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0861 -2.3158 5.0275 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3568 -2.5947 6.3269 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6272 -3.7877 6.8676 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6189 -4.7963 5.9846 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3508 -4.6157 4.6141 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4339 -5.8758 4.0509 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7399 -6.7237 5.0826 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8603 -6.1314 6.2496 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3651 -1.5577 7.2431 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1442 -0.1839 7.1353 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1468 0.4777 5.9302 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3481 1.8547 5.9508 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2736 2.6140 7.1147 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0178 1.9438 8.3054 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2240 0.5702 8.3233 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7154 2.6636 4.4242 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0
1 2 1 0
3 4 1 0
3 2 1 0
4 7 1 0
5 6 1 0
5 4 1 0
7 8 1 0
8 9 1 0
9 14 1 0
9 10 2 0
10 11 1 0
11 12 2 0
11 18 1 0
13 17 1 0
13 12 1 0
14 13 2 0
15 14 1 0
15 16 1 0
16 17 2 0
19 18 1 0
19 24 2 0
20 21 2 0
20 19 1 0
21 22 1 0
22 23 2 0
23 24 1 0
25 21 1 0
M END
| 4,565 | -0.558285 | -1.808414 | -3.477471 | -5.379691 | -0.865322 | 4.514369 | -41,012.340746 |
3,222 | NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1 | RDKit 3D
28 31 0 0 0 0 0 0 0 0999 V2000
-5.5482 -5.3380 4.4260 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6927 -5.9345 5.5544 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3947 -6.5563 5.0116 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5669 -5.5769 4.1502 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4503 -4.9470 3.0491 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7483 -4.3248 3.5928 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8746 -4.4917 4.9748 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9209 -5.1443 5.8464 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2210 -4.3778 6.6984 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3795 -3.0676 6.7484 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3759 -2.3639 7.6452 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2740 -2.8382 8.4994 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4274 -4.1746 8.4376 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7036 -4.9910 7.5534 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1422 -6.2787 7.7955 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0825 -6.1713 8.7860 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2853 -4.9396 9.2002 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1101 -1.0071 7.5904 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6359 0.0743 8.2953 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1177 1.3476 7.9788 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5776 2.4853 8.6235 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5681 2.3648 9.6018 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0985 1.1138 9.9197 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6404 -0.0318 9.2763 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1588 3.8225 10.4395 S 0 0 0 0 0 0 0 0 0 0 0 0
3.5066 3.5393 10.9459 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8720 4.9813 9.5852 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1381 3.9640 11.7979 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
3 2 1 0
4 7 1 0
4 3 1 0
5 6 1 0
5 4 1 0
6 1 1 0
7 8 1 0
8 9 1 0
9 10 2 0
9 14 1 0
10 11 1 0
11 12 2 0
13 12 1 0
13 17 1 0
14 15 1 0
14 13 2 0
15 16 1 0
16 17 2 0
18 11 1 0
18 19 1 0
19 24 1 0
20 19 2 0
20 21 1 0
21 22 2 0
22 23 1 0
22 25 1 0
24 23 2 0
25 26 2 0
25 28 1 0
27 25 2 0
M END
| 4,566 | -5.960348 | -7.615265 | -3.285054 | -5.581055 | -0.995937 | 4.585118 | -44,939.718531 |
3,223 | C[C@H](N[C@@H](C)CCc1ccccc1)[C@H](O)c1ccc(O)cc1 | RDKit 3D
22 23 0 0 1 0 0 0 0 0999 V2000
2.3865 -2.6950 0.8848 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5782 -3.1533 0.0368 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3877 -4.5756 -0.5346 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1526 -4.7514 -1.4410 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0981 -6.1194 -2.0862 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7369 -6.3637 -3.3102 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7187 -7.6320 -3.8918 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0571 -8.6850 -3.2571 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4146 -8.4571 -2.0389 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4363 -7.1862 -1.4626 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7987 -2.1832 -1.0488 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1727 -2.0779 -1.5548 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1447 -1.5407 -2.9922 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0574 -1.2040 -0.6142 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5361 -1.1488 -0.9871 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2514 -2.3073 -1.3213 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6085 -2.2573 -1.6354 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2859 -1.0337 -1.6202 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5943 0.1305 -1.2768 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2399 0.0638 -0.9599 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6147 -0.9179 -1.9244 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4798 0.1005 -0.4887 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6
3 2 1 0
4 3 1 0
5 10 1 0
5 4 1 0
6 5 2 0
7 6 1 0
7 8 2 0
8 9 1 0
9 10 2 0
11 2 1 0
12 11 1 0
12 14 1 0
12 13 1 6
14 22 1 6
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 18 1 0
M END
| 4,567 | 1.3352 | -0.882887 | -0.459467 | -5.679016 | -0.171432 | 5.507584 | -25,694.664798 |
3,224 | O=[N+]([O-])c1ccc(NCCO[P@@](=O)(O)OP(=O)(O)O)c([N+](=O)[O-])c1 | RDKit 3D
24 24 0 0 0 0 0 0 0 0999 V2000
-2.6318 0.2760 3.3781 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3760 1.6214 3.2563 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0488 2.1420 3.2800 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0117 1.1764 3.4115 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2588 -0.1896 3.5391 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5659 -0.6293 3.5280 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8435 -2.0558 3.6709 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0239 -2.4075 3.6299 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8865 -2.8150 3.8211 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4073 1.5423 3.3407 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7142 2.7652 3.3645 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2548 0.6635 3.2520 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8051 3.4615 3.1838 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6767 4.5248 2.7111 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8891 5.3728 1.7155 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3190 5.8013 2.3937 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7327 5.9649 1.6446 P 0 0 1 0 0 0 0 0 0 0 0 0
2.6463 6.8282 2.4352 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2182 4.5080 1.2210 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4011 6.5531 0.1760 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0622 8.1791 -0.0243 P 0 0 0 0 0 0 0 0 0 0 0 0
-0.2914 8.5004 0.4531 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3426 8.8838 0.6203 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2814 8.3713 -1.5938 O 0 0 0 0 0 0 0 0 0 0 0 0
1 6 2 0
2 3 2 0
2 1 1 0
3 4 1 0
4 5 2 0
6 5 1 0
6 7 1 0
7 9 1 0
8 7 2 0
10 11 1 0
10 4 1 0
12 10 2 0
13 3 1 0
14 13 1 0
15 16 1 0
15 14 1 0
17 20 1 0
17 16 1 0
17 18 2 0
17 19 1 6
21 20 1 0
21 22 2 0
21 23 1 0
24 21 1 0
M CHG 4 7 1 9 -1 10 1 11 -1
M END
| 4,570 | -2.357639 | 0.599692 | -0.980432 | -7.083124 | -3.474894 | 3.60823 | -54,038.650116 |
3,225 | O=[N+]([O-])c1ccc(NCCCO[P@@](=O)(O)OP(=O)(O)O)c([N+](=O)[O-])c1 | RDKit 3D
25 25 0 0 0 0 0 0 0 0999 V2000
5.6303 3.7099 0.5918 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4168 3.2149 1.0101 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7588 3.7054 2.1744 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4123 4.7879 2.8543 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6385 5.2982 2.4191 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2470 4.7470 1.3111 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5432 5.2631 0.8795 N 0 0 0 0 0 0 0 0 0 0 0 0
8.0414 4.7689 -0.1339 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0587 6.1550 1.5534 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7823 5.4813 3.9415 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8235 4.9597 4.5365 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1973 6.6130 4.2451 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5965 3.1630 2.6139 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5820 2.5142 1.7853 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5598 3.5147 1.2092 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3339 4.1023 2.2951 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1509 5.1425 1.7004 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4633 6.5401 2.3825 P 0 0 1 0 0 0 0 0 0 0 0 0
-1.7125 7.6483 1.4257 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6516 6.1802 3.3998 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2301 6.8721 3.3844 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1614 7.6196 2.8277 P 0 0 0 0 0 0 0 0 0 0 0 0
1.9501 6.6811 1.9953 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5988 8.9573 2.1812 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8271 8.1288 4.1714 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 13 1 0
3 4 2 0
4 10 1 0
5 4 1 0
6 5 2 0
7 6 1 0
7 9 1 0
8 7 2 0
10 12 1 0
10 11 2 0
14 13 1 0
15 14 1 0
15 16 1 0
17 16 1 0
17 18 1 0
18 19 2 0
18 21 1 0
18 20 1 0
22 21 1 0
22 25 1 0
23 22 2 0
24 22 1 0
M CHG 4 7 1 9 -1 10 1 12 -1
M END
| 4,572 | -4.496047 | -6.761781 | 1.325926 | -6.857269 | -3.251761 | 3.605509 | -55,108.614668 |
3,226 | N[C@@H](COCc1ccccc1)C(=O)O | RDKit 3D
14 14 0 0 1 0 0 0 0 0999 V2000
-1.2465 2.4901 2.4764 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7928 1.3060 1.9749 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0083 0.4360 1.2189 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3357 0.7342 0.9614 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8779 1.9170 1.4742 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0913 2.7944 2.2231 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1755 -0.1843 0.1057 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9032 -1.5383 0.4432 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5817 -2.4641 -0.3868 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1828 -3.8614 0.0799 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7891 -4.9482 -0.8295 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9812 -4.7928 -2.0131 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0545 -6.0931 -0.1830 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5040 -4.1711 1.4824 N 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
7 8 1 0
7 4 1 0
9 10 1 0
9 8 1 0
10 14 1 1
11 13 1 0
11 10 1 0
12 11 2 0
M END
| 4,573 | -0.63988 | 3.166692 | 3.45214 | -6.745702 | -0.236739 | 6.508963 | -18,212.797116 |
3,227 | N[C@@H](Cc1ccc(OC(=O)OCc2ccccc2)cc1)C(=O)O | RDKit 3D
23 24 0 0 1 0 0 0 0 0999 V2000
0.3966 -2.0346 -1.9380 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2256 -3.1389 -2.1442 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0319 -3.6126 -1.1087 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0155 -2.9853 0.1442 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1805 -1.8783 0.3423 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3751 -1.4034 -0.6924 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8903 -3.4839 1.2654 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1631 -2.7706 1.3216 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1515 -3.2832 0.5856 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1167 -4.2880 -0.0864 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2170 -2.4569 0.7435 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4263 -2.7420 0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0959 -1.6509 -0.4338 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3510 -1.8359 -1.0139 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9505 -3.1035 -1.0573 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2499 -4.1817 -0.4911 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9976 -4.0151 0.0966 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3130 -3.3193 -1.6849 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3073 -4.0603 -3.0534 C 0 0 1 0 0 0 0 0 0 0 0 0
10.7538 -3.1672 -4.1853 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4239 -2.8051 -5.1225 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4526 -2.8003 -4.0924 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6488 -4.5548 -3.3374 N 0 0 0 0 0 0 0 0 0 0 0 0
1 6 2 0
2 1 1 0
2 3 2 0
3 4 1 0
4 5 2 0
4 7 1 0
6 5 1 0
7 8 1 0
9 11 1 0
9 8 1 0
10 9 2 0
12 11 1 0
13 12 2 0
14 13 1 0
15 14 2 0
15 16 1 0
16 17 2 0
17 12 1 0
18 15 1 0
19 18 1 0
20 22 1 0
20 19 1 0
21 20 2 0
19 23 1 6
M END
| 4,574 | -2.596989 | -0.538356 | 3.021184 | -6.680395 | -0.658516 | 6.02188 | -29,631.341292 |
3,228 | O=[N+]([O-])c1ccccc1NCCO[P@@](=O)(O)OP(=O)(O)O | RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
0.1025 0.5162 -0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1098 1.8571 -0.4683 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9816 2.6840 -0.6154 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2897 2.1964 -0.4194 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5329 0.8256 -0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3748 0.0198 0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7789 0.3022 0.0712 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0874 -0.8456 0.9133 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5404 -1.2553 0.7119 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4261 -0.1221 0.8875 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1418 0.1588 2.3091 P 0 0 1 0 0 0 0 0 0 0 0 0
6.6165 -0.5913 3.4608 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7096 -0.0854 2.0504 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1262 1.7806 2.3571 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8230 2.7840 2.5397 P 0 0 0 0 0 0 0 0 0 0 0 0
4.5379 2.0526 2.5417 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2135 3.5961 3.8649 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0864 3.8923 1.4421 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3375 3.1680 -0.5024 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0608 4.3639 -0.5650 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5407 2.7754 -0.4965 O 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 7 1 0
5 6 1 0
7 8 1 0
9 10 1 0
9 8 1 0
11 10 1 0
11 14 1 0
11 12 2 0
11 13 1 6
14 15 1 0
15 16 2 0
15 17 1 0
18 15 1 0
19 21 1 0
19 4 1 0
20 19 2 0
M CHG 2 19 1 21 -1
M END
| 4,577 | -2.492637 | -3.135455 | -2.360812 | -6.1661 | -2.740186 | 3.425913 | -48,473.972043 |
3,229 | Nc1nc(OCc2ccccc2)c2[nH]cnc2n1 | RDKit 3D
18 20 0 0 0 0 0 0 0 0999 V2000
-0.8359 0.0076 -1.1437 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3498 0.1085 0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0192 0.2553 0.3861 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9168 0.3036 -0.6872 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4191 0.2025 -1.9920 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0512 0.0550 -2.2212 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3950 0.4396 -0.4415 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9514 -0.8977 -0.3553 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2735 -0.9962 -0.1151 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0334 0.0754 0.0296 N 0 0 0 0 0 0 0 0 0 0 0 0
7.3638 -0.1169 0.2687 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0184 -1.2745 0.3609 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2297 -2.3526 0.2135 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8452 -2.2681 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4029 -3.5752 -0.1184 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5139 -4.3561 0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6224 -3.6776 0.2581 N 0 0 0 0 0 0 0 0 0 0 0 0
8.0898 1.0352 0.4705 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
4 7 1 0
4 3 2 0
5 4 1 0
6 5 2 0
6 1 1 0
7 8 1 0
8 9 1 0
9 14 1 0
9 10 2 0
10 11 1 0
11 12 2 0
11 18 1 0
13 17 1 0
13 12 1 0
14 13 2 0
15 14 1 0
15 16 1 0
16 17 2 0
M END
| 4,578 | -4.768814 | 0.56561 | -1.706777 | -5.526632 | -0.555112 | 4.97152 | -22,120.105925 |
3,231 | C[C@H]1Cc2c(Cl)cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)c(O)c2C(=O)O1 | RDKit 3D
28 30 0 0 1 0 0 0 0 0999 V2000
1.2843 3.4842 3.5110 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4995 2.7577 2.9629 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1811 3.4723 1.8038 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4750 2.7888 1.4443 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0235 2.7808 0.1629 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2306 2.1379 -0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9573 1.4990 0.9132 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4366 1.5171 2.2268 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1853 2.1408 2.4748 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6595 2.1500 3.8564 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3216 1.7662 4.8214 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4233 2.6097 4.0821 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1265 0.9475 3.2309 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2491 0.8570 0.4682 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5377 0.8894 -0.7406 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0339 0.3016 1.4161 N 0 0 0 0 0 0 0 0 0 0 0 0
10.2435 -0.5288 1.2713 C 0 0 1 0 0 0 0 0 0 0 0 0
9.9194 -2.0335 1.0172 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2537 -2.3669 -0.2995 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0058 -2.4769 -1.4785 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3873 -2.7808 -2.6906 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0072 -2.9881 -2.7437 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2504 -2.8933 -1.5756 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8721 -2.5875 -0.3641 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3905 -0.0587 0.3383 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5188 -0.3925 0.6341 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1173 0.6256 -0.7640 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2054 3.5909 -1.1671 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1
2 12 1 0
3 2 1 0
4 3 1 0
4 9 2 0
5 4 1 0
6 5 2 0
6 7 1 0
7 8 2 0
8 9 1 0
8 13 1 0
9 10 1 0
10 12 1 0
10 11 2 0
14 7 1 0
14 16 1 0
15 14 2 0
17 16 1 0
17 18 1 6
19 18 1 0
20 19 2 0
21 20 1 0
22 21 2 0
22 23 1 0
23 24 2 0
24 19 1 0
25 26 2 0
25 17 1 0
27 25 1 0
28 5 1 0
M END
| 4,580 | -8.818793 | 1.172887 | 1.974864 | -6.443656 | -2.391881 | 4.051775 | -47,329.430884 |
3,233 | C[C@@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 | RDKit 3D
26 29 0 0 1 0 0 0 0 0999 V2000
0.9384 -0.2078 0.5275 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3289 -0.1552 -0.1042 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4080 0.9517 -1.1534 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7157 1.0631 -1.7032 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2256 -0.1052 -2.1872 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7329 -1.3587 -1.7490 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7286 -1.4209 -0.7704 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2645 -2.6256 -0.3721 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7017 -3.8249 -0.8755 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7495 -3.8624 -1.8711 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2044 -4.9220 -2.3530 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2639 -2.5473 -2.2933 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2946 -2.4809 -3.2415 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7721 -1.2471 -3.6215 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2636 -0.0288 -3.1250 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7322 1.2462 -3.5409 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4228 1.5870 -4.9408 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7427 3.0717 -5.1750 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1134 3.4449 -4.8241 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4049 3.0319 -3.4504 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1266 1.5459 -3.1736 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1155 3.0318 -5.8006 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7686 -1.1858 -4.5325 F 0 0 0 0 0 0 0 0 0 0 0 0
2.0544 -5.0622 -0.3266 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1746 -5.0115 0.5125 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5081 -6.2181 -0.8198 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6
3 2 1 0
4 3 1 0
5 6 2 0
5 4 1 0
6 7 1 0
7 8 1 0
7 2 1 0
9 8 2 0
9 24 1 0
10 9 1 0
11 10 2 0
12 10 1 0
12 6 1 0
13 12 2 0
14 13 1 0
14 15 2 0
15 5 1 0
16 21 1 0
16 15 1 0
17 16 1 0
18 17 1 0
18 19 1 0
19 20 1 0
20 21 1 0
22 19 1 0
23 14 1 0
24 25 2 0
26 24 1 0
M END
| 4,583 | 0.017683 | 8.161631 | -0.11539 | -5.540238 | -1.771461 | 3.768777 | -34,366.628238 |
3,235 | CCCCCCCC/C=C/CCCCCCCC(=O)C(F)(F)F | RDKit 3D
23 22 0 0 0 0 0 0 0 0999 V2000
14.3674 -8.2714 -2.1063 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0055 -7.7379 -0.7161 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9982 -6.5801 -0.7651 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5441 -6.0544 0.6077 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6440 -5.3484 1.4157 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1969 -4.8453 2.7991 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1582 -3.7152 2.7734 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8044 -3.1976 4.1813 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7468 -2.1275 4.1712 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9042 -0.8758 4.6109 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8435 0.1925 4.6030 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5150 0.7042 6.0214 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5759 1.9235 6.1102 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0638 1.6638 5.9600 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5495 1.4021 4.5365 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0178 1.3279 4.4744 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5088 1.0727 3.0370 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0018 1.0719 2.9172 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3568 1.8868 2.2988 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2355 -0.0459 3.6780 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9105 -1.2165 3.6350 F 0 0 0 0 0 0 0 0 0 0 0 0
2.1025 0.3011 4.9786 F 0 0 0 0 0 0 0 0 0 0 0 0
1.0181 -0.2415 3.1685 F 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
5 6 1 0
7 6 1 0
7 8 1 0
9 8 1 0
9 10 2 0
11 10 1 0
11 12 1 0
12 13 1 0
14 13 1 0
15 14 1 0
16 15 1 0
17 16 1 0
18 17 1 0
18 20 1 0
19 18 2 0
20 22 1 0
21 20 1 0
23 20 1 0
M END
| 4,588 | 2.962757 | -0.381236 | 0.776622 | -6.484473 | -1.474857 | 5.009616 | -30,439.845045 |
3,236 | Cn1cnc2c(NCc3ccccc3)nc(NCCO)nc21 | RDKit 3D
22 24 0 0 0 0 0 0 0 0999 V2000
0.7118 0.0490 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0723 0.0291 -0.5185 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6775 0.9381 -1.3735 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9131 0.6331 -1.6826 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1417 -0.5474 -0.9969 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0162 -0.9430 -0.2707 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8844 -2.0362 0.4903 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0224 -2.7520 0.5222 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1908 -2.4804 -0.1142 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2728 -1.3893 -0.8988 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4006 -1.1064 -1.5889 N 0 0 0 0 0 0 0 0 0 0 0 0
7.6666 -1.8408 -1.5522 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7802 -1.0652 -0.8685 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1228 -1.3163 0.4666 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1292 -0.5722 1.0857 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8029 0.4280 0.3825 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4727 0.6784 -0.9508 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4707 -0.0684 -1.5708 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9963 -3.8723 1.3145 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9119 -5.0081 1.2075 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2555 -4.8169 1.9238 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1403 -3.9609 1.2277 O 0 0 0 0 0 0 0 0 0 0 0 0
2 6 1 0
2 1 1 0
3 2 1 0
4 3 2 0
4 5 1 0
5 10 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 19 1 0
9 8 1 0
10 9 2 0
11 12 1 0
11 10 1 0
12 13 1 0
13 14 2 0
14 15 1 0
16 15 2 0
17 16 1 0
18 17 2 0
18 13 1 0
20 19 1 0
20 21 1 0
22 21 1 0
M END
| 4,592 | -3.497909 | 0.592383 | -0.223396 | -5.216423 | -0.244902 | 4.97152 | -26,835.816427 |
3,238 | COc1ccc2nc([S@H]([O])Cc3ncc(C)c(OC)c3C)[nH]c2c1 | RDKit 3D
24 26 0 0 0 0 0 0 0 0999 V2000
3.3448 -5.4502 -1.9885 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1250 -4.2195 -1.6072 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6929 -4.0663 -0.3405 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3971 -3.0012 0.0462 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5972 -2.0175 -0.8433 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1071 -2.0516 -2.1646 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3378 -3.1720 -2.5153 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8295 -3.2984 -3.7919 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5831 -2.6349 -4.0087 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4019 -0.9627 -3.1697 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4079 -0.8596 -0.3257 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2398 -1.1651 -0.5511 S 0 0 1 0 0 0 0 0 0 0 0 0
8.6206 -0.8834 -1.9996 O 0 0 0 0 0 1 0 0 0 0 0 0
8.7730 0.3306 0.3118 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5998 0.6404 1.5676 N 0 0 0 0 0 0 0 0 0 0 0 0
9.2609 1.8571 1.7038 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8416 2.2487 0.4732 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5110 1.2361 -0.4066 N 0 0 0 0 0 0 0 0 0 0 0 0
10.5703 3.4334 0.3114 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7027 4.2340 1.4463 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1277 3.8596 2.6875 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4114 2.6844 2.8277 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3791 5.4209 1.4710 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9877 5.8709 0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
5 11 1 0
5 4 2 0
6 5 1 0
7 6 2 0
7 2 1 0
8 7 1 0
9 8 1 0
10 6 1 0
12 13 1 6
12 11 1 0
12 14 1 0
14 15 2 0
15 16 1 0
16 22 2 0
17 16 1 0
18 14 1 0
18 17 1 0
19 17 2 0
19 20 1 0
20 23 1 0
20 21 2 0
21 22 1 0
24 23 1 0
M RAD 1 13 2
M END
| 4,594 | -2.148127 | 2.003732 | -2.799597 | -5.610988 | -0.944235 | 4.666753 | -39,383.313937 |
3,239 | Cc1nccn1C[C@@H]1CCc2c(c3ccccc3n2C)C1=O | RDKit 3D
22 25 0 0 1 0 0 0 0 0999 V2000
3.8364 -0.0701 2.6438 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7966 0.0651 1.1537 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2848 1.0947 0.4844 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0711 0.8087 -0.8442 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4496 -0.4046 -0.9818 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2721 -0.8837 0.3051 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6185 -2.1407 0.6543 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0984 -2.1222 0.4151 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3563 -1.0981 1.2928 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1602 -1.0793 1.0228 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6827 -2.4814 1.0471 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8983 -3.6122 0.8607 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5235 -3.5463 0.5778 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2344 -4.5389 0.4339 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7683 -4.7594 0.9608 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5784 -6.1446 0.8658 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6831 -6.9779 1.0146 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9670 -6.4538 1.2562 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1801 -5.0806 1.3538 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0678 -4.2501 1.2016 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9876 -2.8550 1.2476 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1279 -1.9876 1.4782 C 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 2 0
5 6 1 0
6 7 1 0
6 2 1 0
8 13 1 0
8 7 1 1
8 9 1 0
10 11 1 0
10 9 1 0
11 21 1 0
12 15 1 0
12 11 2 0
13 12 1 0
14 13 2 0
15 20 2 0
16 15 1 0
16 17 2 0
17 18 1 0
18 19 2 0
20 21 1 0
20 19 1 0
21 22 1 0
M END
| 4,595 | -6.199797 | 0.691404 | 1.052969 | -5.695343 | -1.02859 | 4.666753 | -25,493.365485 |
3,241 | CC(C)=C[C@H]1C[C@H](C)[C@@]2(CC[C@]3(C)C[C@H]4[C@@H]([C](C=O)[CH]C[C@@H]32)C(=O)C[C@]4(C)O)O1 | RDKit 3D
29 32 0 0 1 0 0 0 0 0999 V2000
3.5086 -3.2781 8.3095 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6847 -2.4312 9.2904 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5696 -1.9047 10.4424 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0778 -0.5529 9.9153 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0123 -0.0718 9.0678 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0256 -1.0893 8.8187 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7272 -0.8675 9.6291 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3076 -1.6639 8.8326 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0213 -1.3984 7.3121 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4842 -0.8343 7.3749 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5363 -1.0094 6.2191 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7307 -1.0836 4.9714 C 0 0 0 0 0 3 0 0 0 0 0 0
1.3999 -2.2285 4.3322 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.0326 -2.3471 3.8822 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9628 -2.7170 5.0989 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3615 -2.7268 6.5335 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6702 -4.0717 4.7204 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6424 -4.0853 3.1748 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3781 -3.3408 2.7644 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2126 -3.4435 1.7137 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0253 -5.3472 5.2756 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0041 -3.9472 5.2389 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2533 -3.4206 4.4041 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8957 -4.5540 4.1175 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9725 -0.2660 6.8630 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3533 0.4609 10.9857 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5194 1.0429 11.3040 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8366 0.7904 10.6107 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5958 2.0352 12.4402 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6
2 3 1 0
4 3 1 0
4 26 1 1
5 4 1 0
6 5 1 0
6 2 1 0
6 7 1 1
8 7 1 0
9 25 1 6
9 10 1 0
9 8 1 0
10 6 1 0
10 11 1 6
12 11 1 0
13 23 1 0
13 12 1 0
14 13 1 1
14 15 1 0
15 16 1 1
16 9 1 0
17 15 1 0
17 22 1 0
17 21 1 1
18 17 1 0
19 18 1 0
19 14 1 0
20 19 2 0
24 23 2 0
26 27 2 0
27 29 1 0
28 27 1 0
M RAD 2 12 2 13 2
M END
| 4,598 | 0.15684 | 1.284439 | 4.9476 | -6.136167 | -1.776903 | 4.359264 | -34,698.320337 |
3,242 | Cc1ccccc1[C@H](OCCN(C)C)c1ccccc1 | RDKit 3D
20 21 0 0 1 0 0 0 0 0999 V2000
3.2221 -2.3657 -0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6498 -3.3366 -1.1258 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2122 -3.1359 -2.4426 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5682 -4.0070 -3.4711 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3774 -5.1088 -3.1926 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8206 -5.3237 -1.8891 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4688 -4.4515 -0.8520 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9749 -4.7511 0.5581 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1060 -5.7391 1.3401 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7575 -5.9487 1.0283 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9688 -6.7976 1.8085 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5187 -7.4544 2.9088 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8653 -7.2573 3.2223 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6509 -6.4065 2.4461 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3042 -5.2797 0.5298 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3343 -4.3114 0.3152 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8529 -3.7660 1.6610 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9284 -2.7802 1.6094 N 0 0 0 0 0 0 0 0 0 0 0 0
10.1861 -3.2897 1.0846 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5530 -1.5051 1.0189 C 0 0 0 0 0 0 0 0 0 0 0 0
2 7 2 0
2 1 1 0
3 2 1 0
4 5 1 0
4 3 2 0
5 6 2 0
6 7 1 0
7 8 1 0
8 9 1 0
9 14 1 0
10 9 2 0
10 11 1 0
11 12 2 0
12 13 1 0
14 13 2 0
8 15 1 6
16 15 1 0
16 17 1 0
18 17 1 0
19 18 1 0
20 18 1 0
M END
| 4,601 | -0.012476 | 1.268853 | -0.604483 | -5.464046 | -0.122451 | 5.341595 | -22,577.747262 |
3,243 | O=C(Nc1ccc(O)cc1)c1ccccc1O | RDKit 3D
17 18 0 0 0 0 0 0 0 0999 V2000
-1.5280 0.2576 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8289 -0.5491 1.0785 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8048 -1.2044 1.7564 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5232 -1.0595 1.3448 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8520 -0.2509 0.2375 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2046 0.3952 -0.4235 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2279 0.0117 -0.3371 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3505 0.7414 -1.3204 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2856 -0.5936 0.2877 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6563 -0.5147 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1696 0.2181 -1.1200 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5436 0.2302 -1.3603 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4248 -0.4783 -0.5408 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9180 -1.2106 0.5372 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5506 -1.2247 0.7798 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7812 -0.4952 -0.7389 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5258 -1.7141 2.0250 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
4 3 2 0
4 17 1 0
5 4 1 0
6 1 1 0
6 5 2 0
7 5 1 0
7 9 1 0
8 7 2 0
10 9 1 0
10 15 1 0
11 10 2 0
12 11 1 0
12 13 2 0
13 14 1 0
14 15 2 0
16 13 1 0
M END
| 4,602 | -2.059396 | -1.817483 | 2.725786 | -5.270845 | -1.058523 | 4.212322 | -21,291.223317 |
3,244 | CCOC(=O)C1=C[C@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1 | RDKit 3D
22 22 0 0 1 0 0 0 0 0999 V2000
6.1760 1.5677 -1.7012 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2618 0.3721 -1.4123 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7882 -0.5760 -0.3291 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0261 0.0755 1.0449 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7926 0.7453 1.6602 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8202 -1.6413 -0.2171 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3411 -2.9048 0.1837 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2714 -3.6657 0.9112 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4738 -4.9568 1.2123 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7500 -5.6134 0.7446 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0477 -5.2579 -0.7286 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9161 -3.7136 -1.0259 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0664 -3.4483 -2.1842 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4357 -3.8008 -3.4469 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4324 -4.4829 -3.6828 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5312 -3.3057 -4.5654 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3186 -5.8586 -1.1205 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4246 -5.6788 1.9860 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3770 -5.1851 2.3603 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7748 -6.9642 2.2291 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8286 -7.7634 2.9762 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0155 -7.5821 4.4759 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 6 1 0
3 4 1 0
4 5 1 0
7 6 1 6
7 8 1 0
8 9 2 0
9 18 1 0
10 9 1 0
11 10 1 0
12 11 1 0
12 7 1 0
12 13 1 6
14 13 1 0
15 14 2 0
16 14 1 0
11 17 1 1
18 20 1 0
18 19 2 0
20 21 1 0
21 22 1 0
M END
| 4,603 | 0.173524 | 3.061325 | 1.066727 | -5.972899 | -1.129272 | 4.843627 | -28,217.524795 |
3,246 | Cc1onc(-c2ccccc2)c1C(=O)[N][C@H]1[C@@H]2SC(C)(C)[C@@H]3C(=O)O[C@@]1(O)N32 | RDKit 3D
28 32 0 0 1 0 0 0 0 0999 V2000
5.6066 1.7409 -2.5309 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2019 2.1975 -2.7337 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3354 2.9499 -1.9820 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1478 2.9901 -2.8018 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3127 2.3159 -3.9299 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6168 1.8216 -3.8930 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8146 3.6054 -2.5989 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0698 4.0112 -3.7199 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2115 4.5386 -3.5716 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7729 4.6716 -2.2998 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0412 4.2699 -1.1811 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2406 3.7379 -1.3258 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7473 3.5398 -0.6557 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8081 3.0862 -0.1487 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9779 4.5043 -0.1601 N 0 0 0 0 0 2 0 0 0 0 0 0
3.4322 5.0236 1.0937 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7203 5.9092 1.1031 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9030 7.1555 1.2301 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6617 6.3393 1.3859 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6193 6.5944 0.5541 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1387 7.8804 2.4709 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5893 7.5986 2.9565 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8086 5.7842 2.5983 S 0 0 0 0 0 0 0 0 0 0 0 0
6.5648 8.4358 2.1077 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8261 7.8733 4.4458 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0095 7.4072 3.4071 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2227 6.5295 2.7527 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7966 7.7651 4.5429 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
2 3 2 0
3 13 1 0
4 7 1 0
4 3 1 0
5 6 1 0
5 4 2 0
6 2 1 0
7 12 2 0
8 9 2 0
8 7 1 0
9 10 1 0
10 11 2 0
12 11 1 0
13 15 1 0
13 14 2 0
16 15 1 6
16 17 1 0
16 19 1 0
17 23 1 1
18 17 1 0
18 19 1 0
18 21 1 0
19 20 1 6
19 27 1 0
21 22 1 1
21 26 1 0
22 25 1 0
23 22 1 0
24 22 1 0
26 28 2 0
27 26 1 0
M RAD 1 15 2
M END
| 4,607 | 0.870138 | 2.598529 | -0.847757 | -2.092556 | 1.970104 | 4.06266 | -45,536.671788 |
3,247 | Cc1onc(-c2ccccc2)c1C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@@H]12 | RDKit 3D
28 31 0 0 1 0 0 0 0 0999 V2000
6.8889 5.2806 -0.5104 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9628 4.7771 -1.5600 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6040 4.5657 -1.6086 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3857 4.0538 -2.9413 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5157 3.9795 -3.6117 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5084 4.4467 -2.7395 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1443 3.6089 -3.6166 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2027 2.7993 -2.9582 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0519 2.3730 -3.6220 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8345 2.7373 -4.9520 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7734 3.5287 -5.6180 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9199 3.9646 -4.9568 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6806 4.9052 -0.5001 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0582 5.0200 0.6625 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3652 5.1253 -0.8553 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3462 5.2904 0.1327 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4223 6.5618 0.1111 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7170 5.6735 -0.1595 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0287 4.5151 -0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3008 3.3410 -0.1332 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9967 6.0906 0.4077 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6795 6.6002 1.8631 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0044 7.4420 1.6775 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.6981 7.6464 2.3272 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5834 5.4440 2.8695 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1727 5.0894 0.3754 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2848 5.5173 0.5907 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9564 3.7963 0.1421 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 2 0
3 13 1 0
4 3 1 0
5 4 2 0
5 6 1 0
6 2 1 0
7 8 2 0
7 4 1 0
9 8 1 0
10 9 2 0
11 12 2 0
11 10 1 0
12 7 1 0
13 14 2 0
15 13 1 0
16 15 1 6
17 16 1 0
17 23 1 1
18 19 1 0
18 17 1 0
18 21 1 0
19 16 1 0
20 19 2 0
21 22 1 0
22 24 1 0
22 25 1 0
23 22 1 0
21 26 1 1
26 27 2 0
28 26 1 0
M END
| 4,608 | 1.504588 | 2.116539 | -1.130402 | -6.694001 | -1.270772 | 5.423229 | -45,551.927145 |
3,248 | N[C@@H]1CCCC[C@@H]1N | RDKit 3D
8 8 0 0 1 0 0 0 0 0999 V2000
0.7426 1.3048 -0.2857 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7119 1.3153 0.2078 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4397 0.0190 -0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7156 -1.2475 0.3087 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7595 -1.2511 -0.1760 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4865 0.0539 0.2087 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4252 -2.4774 0.2925 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8929 -1.4041 1.7614 N 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 7 1 1
5 4 1 0
M END
| 4,610 | 2.078083 | 0.925092 | -0.014542 | -6.04637 | 1.708875 | 7.755245 | -9,430.528187 |
3,250 | O=C(O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1 | RDKit 3D
22 24 0 0 0 0 0 0 0 0999 V2000
-1.3337 0.0511 0.8808 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3748 -0.5192 1.7203 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9818 -0.3061 1.4832 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4014 0.4874 0.4025 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4296 1.0455 -0.4447 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9260 0.8316 -0.2032 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8408 0.6724 0.1556 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5604 1.7289 -0.3529 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8829 1.3159 -0.4273 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9066 0.0565 0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7345 -0.3697 0.4179 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2152 -0.6617 0.1262 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0902 -2.2013 0.1704 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6908 -2.8014 1.5270 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4464 -3.5027 2.1604 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4522 -2.5293 1.9694 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2970 3.1057 -0.7671 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1372 3.7292 -1.7074 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9092 5.0479 -2.0936 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8428 5.7670 -1.5503 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0095 5.1588 -0.6086 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2348 3.8426 -0.2136 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
3 2 1 0
4 3 2 0
5 6 2 0
5 4 1 0
6 1 1 0
7 4 1 0
7 11 1 0
8 7 2 0
9 8 1 0
9 10 1 0
10 12 1 0
10 11 2 0
12 13 1 0
13 14 1 0
14 16 1 0
14 15 2 0
17 8 1 0
17 22 1 0
18 17 2 0
19 18 1 0
19 20 2 0
20 21 1 0
21 22 2 0
M END
| 4,614 | -2.134645 | 5.356487 | -4.0082 | -6.02188 | -1.52928 | 4.4926 | -26,541.894589 |
3,251 | O=c1[nH]c2ccccc2n1CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1 | RDKit 3D
32 36 0 0 0 0 0 0 0 0999 V2000
0.4371 1.3951 0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0773 1.3221 0.3424 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6352 0.1277 -0.3100 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9687 -1.0660 0.2327 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5470 -0.9840 -0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1780 0.2158 0.5565 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4218 0.1555 2.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6801 -0.6573 2.3337 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9655 -0.6724 3.8415 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1474 -1.4418 4.1953 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4774 -1.0344 4.1213 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0591 0.1706 3.7449 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4561 0.2662 3.8007 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2402 -0.8128 4.2188 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6555 -2.0288 4.5980 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2719 -2.1228 4.5437 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3907 -3.1546 4.8458 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0686 -2.7648 4.6401 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0583 -3.4273 4.8120 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1037 0.0726 -0.1848 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7740 1.2798 -0.8476 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3085 1.8049 -2.0611 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9691 2.8684 -2.6759 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1099 3.4225 -2.0911 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5792 2.9090 -0.8816 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9123 1.8486 -0.2655 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6867 -1.2154 -0.7717 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3781 -1.6298 -2.0753 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9462 -2.7863 -2.6067 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8413 -3.5454 -1.8476 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1562 -3.1411 -0.5510 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5782 -1.9862 -0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 6 1 0
3 20 1 0
3 4 1 0
3 2 1 0
5 4 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 18 1 0
11 10 1 0
11 16 2 0
12 13 2 0
12 11 1 0
13 14 1 0
14 15 2 0
16 15 1 0
16 17 1 0
18 19 2 0
18 17 1 0
21 26 1 0
21 20 1 0
22 21 2 0
23 24 2 0
23 22 1 0
24 25 1 0
25 26 2 0
27 20 1 0
27 32 1 0
28 27 2 0
29 28 1 0
29 30 2 0
30 31 1 0
31 32 2 0
M END
| 4,615 | 1.004069 | 1.241599 | -0.032289 | -5.385133 | -0.321094 | 5.064039 | -36,495.597616 |
3,253 | C[C@@H]1CN2CC(=O)Nc3ccc(Cl)cc3[C@@]2(c2ccccc2)O1 | RDKit 3D
23 26 0 0 1 0 0 0 0 0999 V2000
1.8960 0.7598 0.6802 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3411 0.3073 0.7680 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5736 -1.1971 0.8941 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8408 -1.2239 1.5971 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5347 -2.4750 1.8712 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9875 -2.2095 1.4712 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4920 -2.5870 0.4396 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6272 -1.2849 2.3513 N 0 0 0 0 0 0 0 0 0 0 0 0
7.5809 0.0698 1.8464 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3473 0.7488 1.8463 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0555 0.0399 2.3367 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9112 0.8176 1.9892 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0140 -0.1176 3.8694 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8500 0.6119 4.7228 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7408 0.4803 6.1104 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7930 -0.3798 6.6617 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9487 -1.1074 5.8181 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0586 -0.9749 4.4361 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3001 2.0654 1.3894 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4614 2.6665 0.8991 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6762 1.9883 0.8653 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7286 0.6801 1.3522 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3796 4.3225 0.3058 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1
2 3 1 0
2 12 1 0
4 3 1 0
4 5 1 0
4 11 1 0
6 5 1 0
6 8 1 0
7 6 2 0
9 8 1 0
10 9 2 0
10 11 1 0
11 13 1 1
12 11 1 0
13 18 1 0
13 14 2 0
14 15 1 0
15 16 2 0
17 16 1 0
18 17 2 0
19 10 1 0
20 19 2 0
21 20 1 0
21 22 2 0
22 9 1 0
23 20 1 0
M END
| 4,617 | -3.05643 | -1.064281 | 2.537712 | -5.798746 | -0.628583 | 5.170163 | -38,538.566807 |
3,254 | CC[S@@H]([O])CCSP(=O)(OC)OC | RDKit 3D
13 12 0 0 0 0 0 0 0 0999 V2000
1.1386 0.8998 -1.3767 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5028 0.2188 -1.3077 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8277 1.4240 -1.7719 S 0 0 1 0 0 0 0 0 0 0 0 0
3.8172 2.5346 -0.7386 O 0 0 0 0 0 1 0 0 0 0 0 0
5.2518 0.3129 -1.3465 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5416 1.1221 -1.3873 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9871 0.1694 -0.7283 S 0 0 0 0 0 0 0 0 0 0 0 0
8.7511 -0.7494 -2.4451 P 0 0 0 0 0 0 0 0 0 0 0 0
9.9020 -1.6303 -2.1363 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4436 -1.4100 -3.1273 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6036 -2.0900 -4.3933 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0594 0.4122 -3.5390 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3019 1.1375 -3.4431 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
3 5 1 0
3 2 1 0
3 4 1 1
6 5 1 0
6 7 1 0
8 9 2 0
8 7 1 0
10 8 1 0
11 10 1 0
12 13 1 0
12 8 1 0
M RAD 1 4 2
M END
| 4,618 | -1.704138 | -1.242926 | -3.734854 | -6.11984 | -0.019048 | 6.100793 | -45,614.800884 |
3,255 | CCN(CC)CCOCCOC(=O)C(CC)(CC)c1ccccc1 | RDKit 3D
24 24 0 0 0 0 0 0 0 0999 V2000
4.2885 -4.3932 2.2848 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6241 -3.0714 2.6894 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2255 -2.1475 1.5085 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2236 -2.8475 0.5430 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9062 -3.2885 1.1883 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6303 -0.8031 1.9910 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3219 -0.5421 3.3322 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7619 0.6788 3.7180 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5025 1.6681 2.7711 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8116 1.4257 1.4307 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3658 0.2056 1.0483 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4827 -1.7815 0.6941 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5491 -1.7724 -0.5186 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5123 -1.4285 1.4957 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7161 -0.9741 0.8427 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6508 0.5035 0.5029 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6260 1.2483 1.7007 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4213 2.6359 1.4957 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3705 3.3126 2.8649 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2450 4.7646 2.7327 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2575 5.3788 3.6220 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8189 5.1160 3.1703 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5275 5.4709 2.6801 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3182 5.5764 3.9969 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
3 6 1 0
3 2 1 0
4 5 1 0
4 3 1 0
6 7 2 0
7 8 1 0
9 8 2 0
10 9 1 0
11 10 2 0
11 6 1 0
12 14 1 0
12 3 1 0
13 12 2 0
15 14 1 0
16 15 1 0
16 17 1 0
18 17 1 0
18 19 1 0
20 19 1 0
20 21 1 0
22 21 1 0
23 20 1 0
23 24 1 0
M END
| 4,619 | 0.52658 | 0.848068 | 1.275228 | -5.442277 | -0.182316 | 5.259961 | -28,909.864688 |
3,257 | CCCOc1ccc2nc(NC(=O)OC)[nH]c2c1 | RDKit 3D
18 19 0 0 0 0 0 0 0 0999 V2000
2.2784 1.4823 0.6508 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7286 2.3433 -0.4904 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7085 3.4041 -0.9775 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8463 2.7365 -1.5154 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8908 3.4813 -1.9972 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9743 2.7374 -2.4813 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0539 3.4531 -2.9826 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0926 4.8704 -3.0182 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0024 5.5898 -2.5305 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9058 4.8918 -2.0221 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2935 5.3142 -3.5704 N 0 0 0 0 0 0 0 0 0 0 0 0
8.9345 4.2096 -3.8483 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2658 3.0544 -3.5288 N 0 0 0 0 0 0 0 0 0 0 0 0
10.1998 4.1972 -4.4239 N 0 0 0 0 0 0 0 0 0 0 0 0
10.9183 3.0738 -4.7402 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5486 1.9240 -4.5575 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1008 3.4267 -5.2858 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9480 2.3280 -5.6605 C 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 2 0
7 6 1 0
8 7 2 0
8 9 1 0
9 10 2 0
10 5 1 0
11 8 1 0
12 11 2 0
12 13 1 0
13 7 1 0
14 12 1 0
15 16 2 0
15 14 1 0
17 15 1 0
18 17 1 0
M END
| 4,622 | 1.673561 | -0.803533 | -0.73778 | -5.134788 | -0.223133 | 4.911655 | -23,300.39645 |
3,259 | NCCc1cc(O)c(O)cc1O | RDKit 3D
12 12 0 0 0 0 0 0 0 0999 V2000
-0.7112 0.7082 -0.3247 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6155 0.7060 0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2297 -0.5361 0.3987 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5009 -1.7231 0.2304 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8156 -1.6874 -0.2096 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4340 -0.4645 -0.5042 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7314 -0.4197 -0.9485 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5985 -2.8073 -0.4035 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5100 -0.6566 0.8464 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3122 2.0312 0.3906 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4890 2.3701 -0.5435 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6974 1.6080 -0.1588 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 10 1 0
2 3 1 0
3 9 1 0
4 3 2 0
5 4 1 0
6 1 1 0
6 5 2 0
7 6 1 0
8 5 1 0
11 12 1 0
11 10 1 0
M END
| 4,624 | 3.045718 | 1.256662 | -0.606867 | -4.759271 | 0.522459 | 5.28173 | -16,105.849003 |
3,261 | NC(=O)CN1C[C@H](O)CC1=O | RDKit 3D
11 11 0 0 1 0 0 0 0 0999 V2000
-1.8355 -0.7946 -0.1843 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7323 0.6634 0.3010 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3313 1.0943 -0.1936 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4111 -0.1662 -0.2136 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3874 -1.2750 -0.2085 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0214 -2.4344 -0.2145 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8589 -0.2466 -0.3577 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6035 -0.5143 0.9671 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4693 0.2402 1.3842 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2008 -1.6506 1.5997 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8541 0.7739 1.7114 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 11 1 1
3 2 1 0
4 5 1 0
4 3 1 0
5 1 1 0
6 5 2 0
7 4 1 0
7 8 1 0
8 9 2 0
8 10 1 0
M END
| 4,626 | -1.992812 | 0.135473 | -1.555803 | -6.530732 | 0.043538 | 6.574271 | -15,506.488477 |
3,265 | COc1ccc(C(=O)c2ccccc2)c(O)c1 | RDKit 3D
17 18 0 0 0 0 0 0 0 0999 V2000
3.3147 -1.4085 -0.1095 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5498 -0.2109 -0.1441 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0422 0.8879 0.4886 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2295 2.0268 0.4320 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6334 3.2161 1.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8739 3.2973 1.7065 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6438 2.1292 1.7796 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2641 0.9356 1.1740 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3907 4.5038 2.4326 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9773 4.3502 3.5000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2775 5.8762 1.8416 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4035 6.9766 2.7030 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3721 8.2739 2.1995 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2414 8.4864 0.8241 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1380 7.3965 -0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1480 6.0977 0.4635 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8247 4.3157 1.0294 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
2 3 1 0
3 8 2 0
4 3 1 0
4 5 2 0
5 6 1 0
6 7 2 0
6 9 1 0
8 7 1 0
9 10 2 0
11 9 1 0
11 12 2 0
13 12 1 0
14 13 2 0
15 16 2 0
15 14 1 0
16 11 1 0
17 5 1 0
M END
| 4,632 | -1.598011 | -1.852742 | -3.272939 | -6.027322 | -1.374175 | 4.653147 | -20,853.963131 |
3,268 | Cc1cc(C(C)(C)C)c(O)c(C)c1C[C]1[N]CCN1 | RDKit 3D
19 20 0 0 1 0 0 0 0 0999 V2000
0.9113 0.7279 0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3993 0.4377 -0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2966 1.5068 -0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6890 1.3557 -0.0675 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1661 0.0288 -0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3017 -1.0821 0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9113 -0.8749 0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9636 -2.0657 0.1038 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7408 -2.7464 -1.2258 C 0 0 0 0 0 3 0 0 0 0 0 0
1.7609 -4.0198 -1.3876 N 0 0 0 0 0 2 0 0 0 0 0 0
1.4226 -4.2596 -2.8027 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5390 -2.8794 -3.5044 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4201 -1.9765 -2.3488 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9212 -2.4631 0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5043 -0.2978 -0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6306 2.5821 -0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5096 2.6559 1.1535 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5107 2.5379 -1.4022 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8483 3.9112 -0.1856 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
2 7 2 0
3 2 1 0
4 3 2 0
4 5 1 0
5 15 1 0
5 6 2 0
6 7 1 0
6 14 1 0
7 8 1 0
9 8 1 0
10 9 1 0
11 10 1 0
12 11 1 0
12 13 1 0
13 9 1 0
16 4 1 0
16 17 1 0
18 16 1 0
19 16 1 0
M RAD 2 9 2 10 2
M END
| 4,636 | 0.982699 | 3.764108 | -1.214599 | -5.638199 | 0.032654 | 5.670853 | -22,010.821836 |
3,269 | C[C@@]12C/C(=C/O)C(=O)C[C@@H]1CC[C@@H]1[C@H]2CC[C@]2(C)[C@H]1CC[C@]2(C)O | RDKit 3D
24 27 0 0 1 0 0 0 0 0999 V2000
1.6533 -0.3373 0.3712 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1581 -0.1558 0.0693 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3361 0.9893 -0.9504 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2066 2.3657 -0.2849 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3428 2.6414 0.7323 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9302 1.3109 1.3191 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9151 0.1503 1.4239 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5878 -1.1944 1.8491 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0316 -2.2714 0.8990 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7900 -1.5138 -0.4202 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9751 -2.2946 -1.4476 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0565 -1.2934 -1.0756 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6914 1.5570 2.6412 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3247 2.9501 2.6526 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2524 4.0575 2.6898 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9844 3.7376 1.7915 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5350 5.0232 1.0213 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6148 6.2789 1.8525 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5929 7.1731 1.9924 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6634 8.2958 2.6955 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8703 6.5365 2.5342 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0823 7.5585 3.2170 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8947 5.4343 2.3951 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8252 3.3228 2.7243 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1
2 7 1 0
3 4 1 0
3 2 1 0
5 4 1 1
5 6 1 0
5 16 1 0
6 7 1 0
6 13 1 1
7 8 1 6
9 8 1 0
10 11 1 6
10 2 1 0
10 9 1 0
12 10 1 0
13 14 1 0
15 14 1 6
16 15 1 0
16 24 1 1
17 16 1 0
17 18 1 0
18 19 2 0
18 21 1 0
19 20 1 0
21 22 2 0
23 21 1 0
23 15 1 0
M END
| 4,638 | -0.444382 | -2.667649 | -0.072767 | -6.313041 | -1.240839 | 5.072202 | -28,440.504599 |
3,270 | CN1CC[C@]23c4c5ccc(O)c4O[C@@H]2C(=O)CC[C@]3(O)[C@H]1C5 | RDKit 3D
22 26 0 0 1 0 0 0 0 0999 V2000
0.2202 0.1490 -0.5189 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3717 1.0248 -0.3738 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6588 1.7812 -1.5938 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9744 2.5537 -1.4573 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0056 3.3614 -0.1306 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2580 4.2346 0.0361 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4451 3.3209 -0.1481 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3356 3.4163 -0.9625 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3556 2.1853 0.9116 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9758 1.4680 1.1254 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7838 2.4414 1.0678 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3558 1.8510 0.8418 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2544 3.0005 0.8598 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6759 4.3318 0.2337 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9900 4.4404 -0.1725 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6188 5.5936 -0.6129 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8795 6.7637 -0.7450 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5152 6.6862 -0.3913 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0760 5.5178 0.1066 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4037 7.9522 -1.1633 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9938 5.4134 -0.7850 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8131 3.1557 2.3094 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 12 1 0
3 4 1 0
3 2 1 0
5 4 1 6
5 6 1 0
5 11 1 0
7 6 1 0
7 9 1 0
8 7 2 0
9 10 1 0
11 10 1 0
11 22 1 1
12 13 1 6
12 11 1 0
14 13 1 0
15 5 1 0
15 14 2 0
16 15 1 0
17 16 2 0
17 18 1 0
18 19 2 0
19 14 1 0
20 17 1 0
21 16 1 0
6 21 1 6
M END
| 4,639 | -3.022521 | -1.765041 | 1.211655 | -5.853169 | -0.484363 | 5.368806 | -27,615.310201 |
3,271 | COc1cc2[nH]c(C)c(CCN3CCN(c4ccccc4)CC3)c2cc1OC | RDKit 3D
28 31 0 0 0 0 0 0 0 0999 V2000
3.7416 -0.4394 -2.4756 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0055 -0.1694 -1.0288 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6626 -0.8799 0.1013 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1838 -0.1440 1.2296 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1625 -0.3390 2.6227 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7571 0.5909 3.4593 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3963 1.7488 2.9256 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4409 1.9620 1.5498 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8320 1.0079 0.7237 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7163 0.9654 -0.6495 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9343 2.5982 3.8557 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5429 3.7892 3.3931 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6669 0.4204 4.8256 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8765 0.0173 5.4652 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9133 -2.1811 0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8399 -3.3971 0.3687 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1251 -4.6752 0.3557 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3534 -4.9109 1.5752 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5442 -6.2045 1.4738 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4231 -7.3358 1.2010 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2349 -7.1032 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0258 -5.8037 0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9137 -8.6387 1.3980 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5589 -8.8846 1.6874 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1021 -10.1832 1.9232 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9715 -11.2697 1.8631 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3188 -11.0368 1.5715 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7858 -9.7460 1.3493 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 10 1 0
2 3 2 0
3 15 1 0
3 4 1 0
4 5 2 0
5 6 1 0
6 13 1 0
7 6 2 0
7 11 1 0
8 7 1 0
9 4 1 0
9 8 2 0
10 9 1 0
12 11 1 0
13 14 1 0
15 16 1 0
17 16 1 0
17 18 1 0
19 18 1 0
20 23 1 0
20 19 1 0
21 22 1 0
21 20 1 0
22 17 1 0
23 24 2 0
24 25 1 0
26 25 2 0
27 26 1 0
28 23 1 0
28 27 2 0
M END
| 4,640 | 2.408893 | 2.76676 | -3.154485 | -4.957914 | 0.084355 | 5.04227 | -32,887.120422 |
3,272 | CCCC[C@H]1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O | RDKit 3D
24 26 0 0 1 0 0 0 0 0999 V2000
5.1638 1.6853 2.9632 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7092 1.0914 1.6263 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1768 1.9102 0.4160 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7199 1.3048 -0.9173 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1671 2.0948 -2.1614 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6615 3.5264 -2.2401 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5109 3.9080 -2.1657 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7670 4.3512 -2.4836 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9628 3.5708 -2.5600 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6750 2.2277 -2.2912 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5103 1.3578 -2.1463 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1923 4.1729 -2.1329 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3962 3.6608 -2.6224 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6070 4.2035 -2.1967 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6220 5.2755 -1.2992 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4145 5.7957 -0.8208 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2062 5.2418 -1.2288 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7772 5.8585 -0.8583 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6838 5.5551 -3.2501 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5326 5.7716 -4.3421 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4224 6.9526 -5.0747 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4689 7.9131 -4.7344 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6250 7.6868 -3.6459 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7321 6.5184 -2.8928 C 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 1
6 7 2 0
6 5 1 0
8 6 1 0
9 8 1 0
9 10 1 0
9 12 1 0
10 5 1 0
10 11 2 0
12 17 2 0
13 14 2 0
13 12 1 0
14 15 1 0
15 18 1 0
15 16 2 0
17 16 1 0
19 24 1 0
19 8 1 0
20 19 2 0
21 22 2 0
21 20 1 0
22 23 1 0
23 24 2 0
M END
| 4,641 | 2.051044 | 0.808718 | -0.87063 | -5.681737 | -0.712938 | 4.968799 | -29,149.707125 |
3,274 | O=c1nc2[nH][nH]cc-2c(=O)[nH]1 | RDKit 3D
11 12 0 0 0 0 0 0 0 0999 V2000
-1.5931 1.0804 0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2806 0.7506 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2029 -0.6861 -0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8447 -1.4505 -0.1301 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0655 -0.7807 -0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1433 -1.3399 -0.1714 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0493 0.6530 -0.0999 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9677 1.5171 -0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0659 2.7336 0.0354 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5141 -1.1475 -0.1009 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3537 -0.0604 0.2210 N 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0
2 1 2 0
3 2 1 0
4 3 2 0
5 4 1 0
5 7 1 0
6 5 2 0
7 8 1 0
8 2 1 0
8 9 2 0
10 3 1 0
10 11 1 0
M END
| 4,644 | -8.115522 | 0.440329 | 0.389577 | -6.530732 | -1.991873 | 4.538859 | -15,303.140558 |
3,275 | O=C(O)/C=C/c1ccc(Cn2ccnc2)cc1 | RDKit 3D
17 18 0 0 0 0 0 0 0 0999 V2000
-0.3645 0.2540 1.0712 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0215 0.1802 1.0482 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7024 -0.3400 -0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9328 -0.7827 -1.1598 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4580 -0.7141 -1.1332 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1241 -0.1918 -0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6381 -0.0728 -0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2632 -0.3942 1.2491 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2798 -1.6247 1.8801 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9733 -1.4295 3.0480 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3845 -0.1194 3.1596 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9428 0.4677 2.0695 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1580 -0.4457 -0.1534 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0711 -0.1130 0.7774 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5164 -0.3010 0.4887 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9591 -0.7371 -0.5495 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3712 0.0546 1.4903 O 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 6 1 0
7 8 1 0
8 9 1 0
8 12 1 0
9 10 2 0
10 11 1 0
12 11 2 0
13 3 1 0
13 14 2 0
15 14 1 0
15 17 1 0
16 15 2 0
M END
| 4,646 | -2.317538 | 0.858001 | -0.798819 | -6.264061 | -2.144257 | 4.119804 | -20,749.853699 |
3,277 | Nc1ccc(C(=O)O)c(O)c1 | RDKit 3D
11 11 0 0 0 0 0 0 0 0999 V2000
-1.4126 -0.1088 0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7651 1.1089 0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6401 1.2185 -0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3907 0.0070 -0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7377 -1.2281 -0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6561 -1.3053 -0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2945 -2.5295 0.0566 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7277 -0.0020 -0.1877 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3648 2.4954 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5802 2.5832 -0.1749 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6788 3.6461 0.1856 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 9 1 0
3 2 1 0
4 5 1 0
4 3 2 0
5 6 2 0
6 1 1 0
6 7 1 0
8 4 1 0
9 11 1 0
10 9 2 0
M END
| 4,649 | -5.317394 | -2.999255 | -0.395871 | -6.005553 | -1.09934 | 4.906213 | -15,004.302443 |
3,281 | NCCc1ccc(F)cc1 | RDKit 3D
10 10 0 0 0 0 0 0 0 0999 V2000
-0.2145 1.1648 -0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1704 1.0551 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7230 -0.2063 0.1588 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9357 -1.3501 0.2142 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4466 -1.2165 0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0461 0.0375 -0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5501 0.1694 -0.2018 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2276 0.3360 1.1693 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6845 0.3901 1.0122 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0637 -0.3249 0.2810 F 0 0 0 0 0 0 0 0 0 0 0 0
1 6 2 0
1 2 1 0
2 3 2 0
3 4 1 0
3 10 1 0
5 4 2 0
6 5 1 0
7 6 1 0
7 8 1 0
9 8 1 0
M END
| 4,653 | -1.407449 | 1.244801 | 0.657193 | -6.321205 | -0.195922 | 6.125283 | -12,665.634335 |
3,284 | COc1ccc(CCN)cc1 | RDKit 3D
11 11 0 0 0 0 0 0 0 0999 V2000
1.2187 -0.1495 -0.6374 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3619 0.1659 0.1386 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9771 -0.8470 0.8212 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0970 -0.4784 1.5800 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7883 -1.4360 2.3116 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3943 -2.7841 2.3153 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2748 -3.1305 1.5540 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5638 -2.1834 0.8108 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1764 -3.8297 3.0791 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3178 -4.4457 2.2524 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9980 -5.4938 3.0214 N 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 6 2 0
6 9 1 0
7 6 1 0
8 3 1 0
8 7 2 0
10 11 1 0
10 9 1 0
M END
| 4,657 | 0.126518 | 0.161525 | -0.949242 | -5.684458 | 0.11973 | 5.804188 | -13,081.66727 |
3,286 | O=C(O)Cc1ccc([N+](=O)[O-])cc1 | RDKit 3D
13 13 0 0 0 0 0 0 0 0999 V2000
-0.4492 1.3696 -0.2763 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9387 1.2794 -0.2645 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5271 0.0266 -0.0972 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7673 -1.1296 0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6221 -1.0209 0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2504 0.2252 -0.1275 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7569 0.3397 -0.1081 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3909 0.6343 1.2668 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4680 1.1598 1.3767 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6997 0.2267 2.3565 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9966 -0.0778 -0.0850 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6415 0.9601 -0.2239 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4860 -1.1964 0.0641 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 11 1 0
3 4 2 0
5 4 1 0
6 7 1 0
6 5 2 0
7 8 1 0
8 9 2 0
8 10 1 0
11 13 1 0
12 11 2 0
M CHG 2 11 1 13 -1
M END
| 4,661 | -0.643057 | -1.151677 | -1.987671 | -7.483131 | -2.851753 | 4.631378 | -18,085.308389 |
3,287 | O=c1c(-c2ccc(F)cc2)c(-c2ccncc2)[nH]n1-c1ccc(Cl)cc1 | RDKit 3D
26 29 0 0 0 0 0 0 0 0999 V2000
-0.0634 0.0021 -2.3270 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2362 -0.0350 -2.8274 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1284 -0.9678 -2.3130 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7624 -1.8558 -1.3071 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4619 -1.8077 -0.8129 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4775 -0.8926 -1.3227 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8506 -0.8325 -0.8006 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6599 -1.8271 -0.3217 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8038 -1.2817 0.2797 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7862 0.0918 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5732 0.4419 -0.6221 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2413 1.5835 -0.9148 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7245 0.9385 0.6294 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8822 2.2622 0.1878 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8304 3.0829 0.7916 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6298 2.5866 1.8210 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4813 1.2749 2.2651 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5249 0.4527 1.6732 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8345 3.6263 2.5681 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.5667 -3.2939 -0.3525 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0028 -3.9760 -1.4417 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9929 -5.3685 -1.4292 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4961 -6.1149 -0.4356 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0359 -5.4587 0.5978 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0982 -4.0684 0.6903 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3878 -1.0081 -2.7945 F 0 0 0 0 0 0 0 0 0 0 0 0
1 6 2 0
2 1 1 0
2 3 2 0
3 4 1 0
4 5 2 0
6 5 1 0
6 7 1 0
7 11 1 0
7 8 2 0
8 9 1 0
10 9 1 0
10 13 1 0
11 10 1 0
12 11 2 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 8 1 0
20 25 2 0
21 22 2 0
21 20 1 0
22 23 1 0
23 24 2 0
24 25 1 0
26 3 1 0
M END
| 4,665 | -1.6646 | -2.705544 | -0.053336 | -6.02188 | -2.130651 | 3.891228 | -42,706.952664 |
3,288 | CCCCCC/C=C/CCCCCCCC(=O)O | RDKit 3D
18 17 0 0 0 0 0 0 0 0999 V2000
7.1343 -1.8312 -7.0486 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9475 -1.8054 -5.7500 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4688 -2.8438 -4.7250 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3002 -2.9145 -3.4337 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2275 -1.6574 -2.5563 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9989 -1.7864 -1.2246 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4119 -2.7999 -0.2791 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0456 -3.8703 0.2088 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4574 -4.8690 1.1698 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2171 -4.9135 2.5108 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7843 -6.0122 3.4977 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3433 -5.9065 4.0448 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2801 -6.6743 3.2436 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8757 -6.5407 3.8481 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7865 -7.3467 3.1071 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5487 -6.7998 1.7043 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8671 -5.8334 1.4715 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2001 -7.4320 0.6855 O 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 7 1 0
7 8 2 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
13 14 1 0
13 12 1 0
15 14 1 0
16 15 1 0
17 16 2 0
18 16 1 0
M END
| 4,668 | 2.293302 | -2.57643 | 2.426378 | -6.383791 | 0.234018 | 6.617809 | -21,176.601828 |
3,289 | CCCCCCCCCCCCCCCC(=O)C(F)(F)F | RDKit 3D
21 20 0 0 0 0 0 0 0 0999 V2000
10.0117 -3.7962 3.0393 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6004 -3.1989 2.9930 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5600 -1.6917 2.6833 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1152 -1.2722 1.3103 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3300 -1.8302 0.1134 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7737 -1.2752 -1.2513 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1959 -1.6781 -1.6702 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5714 -1.2725 -3.1070 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6076 0.2396 -3.3939 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6636 1.0154 -2.5941 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7435 2.4994 -2.9755 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8030 3.2756 -2.1811 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8604 4.7620 -2.5620 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9832 5.5848 -1.9079 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8609 5.7721 -0.3741 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2554 4.5967 0.4937 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5322 4.0493 1.2937 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7206 4.0874 0.3649 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5782 5.1197 0.2018 F 0 0 0 0 0 0 0 0 0 0 0 0
16.0932 3.3955 1.4426 F 0 0 0 0 0 0 0 0 0 0 0 0
15.8418 3.2834 -0.7170 F 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
7 6 1 0
8 7 1 0
9 8 1 0
9 10 1 0
11 10 1 0
11 12 1 0
13 12 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 2 0
18 16 1 0
18 20 1 0
19 18 1 0
21 18 1 0
M END
| 4,670 | -0.361838 | 1.763466 | -1.804901 | -7.48041 | -1.50479 | 5.97562 | -28,333.765242 |
3,290 | CCCCCCCCCCCCCCCC(=O)NCCO | RDKit 3D
21 20 0 0 0 0 0 0 0 0999 V2000
11.3875 5.0786 5.6218 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2192 5.5083 4.7279 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9823 5.9391 5.5296 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8087 6.4590 4.6827 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1579 5.4112 3.7686 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9237 5.9457 3.0269 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2529 4.9170 2.0955 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0209 4.5687 0.7985 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5990 5.3673 -0.4510 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8584 6.8847 -0.4375 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3435 7.2742 -0.4209 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6055 8.7898 -0.3434 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0921 9.6275 -1.5294 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6969 9.2929 -2.9033 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2179 9.5363 -2.9964 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7042 9.3868 -4.4342 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5980 10.3059 -5.2377 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2104 8.1706 -4.8276 N 0 0 0 0 0 0 0 0 0 0 0 0
10.4761 6.9795 -4.0374 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8957 6.9405 -3.4488 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1535 5.7203 -2.7699 O 0 0 0 0 0 0 0 0 0 0 0 0
2 3 1 0
2 1 1 0
4 3 1 0
5 4 1 0
6 5 1 0
7 6 1 0
8 7 1 0
9 10 1 0
9 8 1 0
10 11 1 0
11 12 1 0
13 12 1 0
14 13 1 0
15 14 1 0
16 15 1 0
17 16 2 0
18 16 1 0
18 19 1 0
19 20 1 0
20 21 1 0
M END
| 4,671 | -0.782882 | -2.151079 | 2.478434 | -6.544338 | 0.723823 | 7.268161 | -24,855.335944 |
3,292 | C[C]([NH])N1CC[C@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@H](C)O)[C@@H]3C2)C1 | RDKit 3D
23 25 0 0 1 0 0 0 0 0999 V2000
1.7389 0.1786 1.8468 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7258 -0.4933 0.4730 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0324 -1.2639 0.2059 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2427 -2.0182 -1.1551 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1110 -2.2781 -2.1789 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8446 -3.7793 -2.0354 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5424 -4.3077 -1.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3511 -3.2907 -0.3838 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0424 -2.6753 0.8212 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7530 -3.1733 1.8955 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4892 -5.6948 -0.4811 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1629 -6.6272 -1.1851 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8052 -5.8670 0.8176 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8046 -4.7002 -3.1151 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.4031 -3.4127 -3.6274 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2892 -3.9153 -4.7791 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4891 -2.9498 -4.7385 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5229 -2.4702 -3.3547 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4388 -3.0387 -2.5551 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5519 -1.6774 -2.8804 C 0 0 0 0 0 3 0 0 0 0 0 0
-4.5304 -1.2158 -3.5785 N 0 0 0 0 0 2 0 0 0 0 0 0
-3.5000 -1.3305 -1.4085 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5804 -1.3377 0.3194 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1
3 2 1 0
3 9 1 1
4 8 1 0
4 3 1 0
5 6 1 0
4 5 1 6
6 7 2 0
7 11 1 0
7 8 1 0
8 9 1 0
9 10 2 0
11 13 1 0
12 11 2 0
14 6 1 0
15 14 1 1
15 19 1 0
16 17 1 0
16 15 1 0
17 18 1 0
18 20 1 0
18 19 1 0
20 21 1 0
20 22 1 0
23 2 1 0
M RAD 2 20 2 21 2
M END
| 4,676 | 3.007415 | 5.847773 | -1.051697 | -5.869496 | -1.412271 | 4.457225 | -39,389.487949 |
3,295 | COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC | RDKit 3D
25 27 0 0 0 0 0 0 0 0999 V2000
9.3219 4.5898 -4.5927 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6396 4.5945 -3.2124 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6181 4.7775 -2.3258 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9830 4.7623 -0.9571 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0033 4.9477 0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6541 5.1460 -0.3277 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3078 5.1535 -1.6757 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2813 4.9719 -2.6660 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6013 5.3045 0.7618 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5830 6.4051 0.5177 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3620 5.9977 0.1978 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3992 6.9297 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6091 8.2842 0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9015 8.7545 0.4273 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2051 10.1378 0.5587 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4776 10.5559 0.8755 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5214 9.5835 1.0717 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2409 8.2416 0.9560 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9288 7.7887 0.6363 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7389 10.1127 1.3614 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8228 9.2152 1.5433 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8699 11.8460 1.0235 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8957 12.8615 0.8384 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3096 4.5610 -0.7041 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7267 4.5010 0.6468 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
4 24 1 0
4 5 1 0
6 5 2 0
6 9 1 0
7 6 1 0
8 3 1 0
8 7 2 0
10 19 1 0
10 9 1 0
11 10 2 0
12 13 2 0
12 11 1 0
13 14 1 0
14 15 1 0
14 19 2 0
15 16 2 0
16 22 1 0
16 17 1 0
17 20 1 0
18 17 2 0
19 18 1 0
20 21 1 0
23 22 1 0
24 25 1 0
M END
| 4,680 | 0.946095 | 2.439334 | 0.218864 | -5.276288 | -0.906139 | 4.370148 | -30,759.188299 |
3,298 | Clc1ccc(Cl)cc1 | RDKit 3D
8 8 0 0 0 0 0 0 0 0999 V2000
-0.7603 1.1754 -0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6323 1.2510 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3834 0.0762 -0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7642 -1.1732 -0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6284 -1.2488 -0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3795 -0.0740 -0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1336 -0.1697 -0.0099 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.1375 0.1719 -0.0193 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 6 2 0
2 3 2 0
2 1 1 0
3 4 1 0
4 5 2 0
6 5 1 0
6 7 1 0
8 3 1 0
M END
| 4,685 | -0.000009 | -0.000009 | 0.000455 | -6.745702 | -0.742871 | 6.002832 | -31,332.269393 |
3,299 | Cn1c(=O)[nH]c2ncn(C)c2c1=O | RDKit 3D
13 14 0 0 0 0 0 0 0 0999 V2000
0.8900 -0.1081 0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3471 -0.0857 0.0182 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1933 -1.1467 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4810 -0.8094 0.0215 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4476 0.5472 0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1588 1.0399 0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8394 2.4397 0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7120 2.9247 0.0187 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0135 3.2412 0.0189 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3457 2.7870 0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2930 3.5558 0.0236 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5162 1.4086 0.0226 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8534 4.6987 0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0
2 6 1 0
2 1 1 0
2 3 1 0
3 4 2 0
5 4 1 0
5 12 1 0
6 7 1 0
6 5 2 0
7 9 1 0
8 7 2 0
9 13 1 0
9 10 1 0
10 12 1 0
10 11 2 0
M END
| 4,687 | -2.577428 | -3.042165 | -0.002783 | -6.149773 | -0.90886 | 5.240913 | -17,444.252882 |
3,303 | C=C1C(=O)O[C@@H]2[C@H]1CC/C(C)=C/CC[C@@]1(C)O[C@@H]21 | RDKit 3D
18 20 0 0 1 0 0 0 0 0999 V2000
0.9656 0.1109 0.6726 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4152 0.1399 0.2502 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3781 0.8480 0.8578 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2166 1.9544 1.8615 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3865 3.3221 1.1506 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3598 3.6232 0.0622 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5467 3.2431 -1.3650 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8096 4.5781 -0.9175 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7395 2.5114 -1.9588 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4349 1.1994 -2.7589 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3779 0.1847 -2.2884 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7261 -0.6300 -1.0152 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1954 1.7648 -4.1422 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5006 1.2962 -5.1788 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9245 3.0675 -4.2127 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1628 3.7503 -5.1776 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3333 3.3957 -2.9538 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9457 3.8846 0.5499 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
2 3 2 0
3 4 1 0
5 4 1 0
6 18 1 1
6 5 1 0
7 8 1 6
7 6 1 0
8 6 1 0
9 7 1 0
10 11 1 1
10 9 1 0
11 12 1 0
12 2 1 0
13 10 1 0
14 13 2 0
15 13 1 0
15 17 1 0
16 15 2 0
9 17 1 6
M END
| 4,692 | -2.605214 | -4.971755 | 3.581237 | -6.612367 | -1.156484 | 5.455883 | -22,020.664488 |
3,304 | O=C1C=C2C(=CCO[C@H]2O)O1 | RDKit 3D
11 12 0 0 1 0 0 0 0 0999 V2000
2.0310 -1.0357 -0.1298 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6005 -1.5144 -0.1431 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3678 -0.5934 -0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1012 0.8354 -0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2856 1.4733 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3522 0.4505 0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5469 0.5495 0.1134 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7188 -0.8114 -0.0158 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3309 1.2801 -0.2145 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1869 0.3006 0.3430 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6215 1.5857 -1.5601 O 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0
2 1 1 0
2 3 2 0
3 4 1 0
3 8 1 0
4 5 2 0
5 6 1 0
6 7 2 0
8 6 1 0
9 4 1 0
9 10 1 0
9 11 1 6
M END
| 4,696 | 2.904472 | -0.942419 | -0.863889 | -6.898086 | -2.348343 | 4.549744 | -15,543.28042 |
3,306 | CCCC[C@H](OP(=O)(O)O)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccc([N+](=O)[O-])cc1 | RDKit 3D
30 30 0 0 1 0 0 0 0 0999 V2000
3.9144 -5.2873 -1.4917 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8904 -4.6151 -2.4625 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5010 -3.1680 -2.7927 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4861 -2.4976 -3.7614 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2047 -1.0169 -4.0533 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8787 -0.6961 -4.7792 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3437 0.4233 -4.6656 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3635 -1.6286 -5.6017 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1975 -1.3723 -6.4673 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2738 -2.2233 -7.7425 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6269 -1.5685 -8.9827 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8348 -2.4674 -10.2107 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1370 -1.2426 -8.7970 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8981 -1.6410 -5.6538 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2246 -2.6455 -5.8238 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6315 -0.6532 -4.7374 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4069 -0.5904 -3.7941 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4764 -1.5025 -3.7564 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4696 -1.3519 -2.7962 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3986 -0.3028 -1.8806 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3447 0.6102 -1.9022 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3524 0.4613 -2.8594 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4589 -0.1644 -0.8791 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3689 -0.9951 -0.8916 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3816 0.7729 -0.0829 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2110 -0.3168 -2.8069 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9210 1.1450 -2.6309 P 0 0 0 0 0 0 0 0 0 0 0 0
5.7681 1.6340 -1.2496 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4565 0.9198 -3.1019 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3681 1.9898 -3.8626 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 1
5 26 1 0
6 7 2 0
6 5 1 0
8 6 1 0
9 14 1 0
9 8 1 0
9 10 1 6
11 13 1 0
11 10 1 0
12 11 1 0
14 16 1 0
15 14 2 0
16 17 1 0
17 18 2 0
17 22 1 0
18 19 1 0
19 20 2 0
20 23 1 0
21 20 1 0
22 21 2 0
23 25 1 0
24 23 2 0
26 27 1 0
27 28 2 0
29 27 1 0
30 27 1 0
M CHG 2 23 1 25 -1
M END
| 4,699 | 5.762971 | -4.683557 | -7.376781 | -6.783798 | -2.299362 | 4.484436 | -49,258.741584 |
3,307 | CC1(C)Oc2ccc(C#N)cc2[C@H](OC2=CC(=O)CC2)[C@@H]1O | RDKit 3D
22 24 0 0 1 0 0 0 0 0999 V2000
0.7893 0.6543 0.9330 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1884 0.4921 0.3377 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7440 -0.9218 0.6436 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2187 -1.0811 0.2566 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0068 0.1313 0.6918 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3505 1.3184 1.0619 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0013 1.4573 1.0700 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0917 2.4316 1.4924 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4734 2.3721 1.5437 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1466 1.1936 1.1633 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4004 0.0855 0.7442 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5759 1.1273 1.2120 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7379 1.0762 1.2530 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3914 -1.2372 -1.1723 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5120 -2.4662 -1.7053 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4263 -3.6973 -1.1512 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6841 -4.7141 -2.1762 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6853 -5.9246 -2.0323 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9552 -3.9848 -3.5077 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8282 -2.4847 -3.1815 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0033 -1.9426 -0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1941 0.8539 -1.1504 C 0 0 0 0 0 0 0 0 0 0 0 0
2 3 1 0
2 1 1 0
2 7 1 0
4 3 1 0
4 5 1 0
5 11 1 0
5 6 2 0
6 7 1 0
6 8 1 0
8 9 2 0
10 12 1 0
10 9 1 0
11 10 2 0
12 13 3 0
4 14 1 6
15 14 1 0
15 16 2 0
17 18 2 0
17 16 1 0
19 20 1 0
19 17 1 0
20 15 1 0
3 21 1 6
22 2 1 0
M END
| 4,700 | -6.606616 | 4.083498 | 0.935548 | -6.182427 | -1.278935 | 4.903492 | -27,583.06571 |
3,313 | CNc1cc2c(Nc3cccc(Br)c3)ncnc2cn1 | RDKit 3D
20 22 0 0 0 0 0 0 0 0999 V2000
2.6099 1.2550 -0.4213 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2768 -0.0616 0.0723 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9491 -0.6857 1.0922 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6391 -2.0076 1.2369 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2150 -2.6830 2.2052 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1481 -2.1295 3.1226 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4704 -0.7582 2.9667 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8591 -0.0312 1.9254 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4287 -0.2514 3.9315 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9433 -1.0365 4.8615 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5439 -2.3349 4.8889 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6887 -2.9277 4.0917 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7931 1.0714 3.8615 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6776 1.8429 4.6352 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4210 1.3422 5.7170 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2620 2.2147 6.4030 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3989 3.5584 6.0656 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6534 4.0386 4.9868 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8038 3.1979 4.2783 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2773 1.5231 7.8836 Br 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 8 1 0
4 5 1 0
5 6 2 0
6 12 1 0
7 6 1 0
7 9 1 0
8 7 2 0
9 10 2 0
10 11 1 0
12 11 2 0
13 9 1 0
13 14 1 0
14 15 2 0
15 16 1 0
16 20 1 0
17 16 2 0
18 17 1 0
19 14 1 0
19 18 2 0
M END
| 4,707 | -1.86049 | 4.278071 | -4.641649 | -5.515748 | -1.771461 | 3.744287 | -92,202.340164 |
3,316 | CC(C)C[C@H](O)[C@H](O)[C@H](N)CC1CCCCC1 | RDKit 3D
17 17 0 0 1 0 0 0 0 0999 V2000
0.5579 -0.1846 2.2874 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0669 -0.2446 2.5664 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5372 -1.7020 2.6870 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8357 0.5382 1.4840 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3388 0.6819 1.7439 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0381 1.5013 0.6288 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5792 1.6062 0.7936 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2120 2.3855 -0.3768 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7554 2.4364 -0.3949 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4228 1.0593 -0.6204 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2611 0.5390 -2.0593 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7765 1.5604 -3.0848 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1087 2.9311 -2.8952 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2756 3.4379 -1.4525 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9109 2.1562 2.1291 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7357 0.9618 -0.6613 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4976 1.2825 3.0155 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
4 5 1 0
4 2 1 0
5 17 1 1
6 7 1 0
6 5 1 0
7 15 1 1
8 7 1 0
9 8 1 0
10 9 1 0
11 10 1 0
12 13 1 0
12 11 1 0
13 14 1 0
14 9 1 0
6 16 1 6
M END
| 4,710 | 3.45517 | 0.258236 | -1.027657 | -6.348416 | 1.43404 | 7.782456 | -20,575.97992 |
3,317 | O=[N+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 | RDKit 3D
27 30 0 0 0 0 0 0 0 0999 V2000
-1.8014 1.2762 0.9755 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4460 1.3491 1.2706 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3997 0.3464 0.7993 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0818 -0.7248 0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4369 -0.7870 -0.2455 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3168 0.2130 0.2111 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7338 0.1070 -0.1266 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2929 -0.9193 -0.7501 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6267 -0.6285 -0.8851 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8944 0.6294 -0.3344 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6768 1.0568 0.1624 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.0769 1.4893 -0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0166 1.5700 -1.2881 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0959 2.4404 -1.1598 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3050 3.2311 -0.0976 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.4062 3.1548 0.8908 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2946 2.3140 0.8702 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5345 -1.6130 -1.4996 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0350 -2.4827 -2.4845 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8507 -3.4436 -3.0754 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1778 -3.5353 -2.6700 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7041 -2.7035 -1.6884 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8753 -1.7487 -1.1029 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9752 -4.4620 -3.2399 F 0 0 0 0 0 0 0 0 0 0 0 0
1.8326 0.4203 1.1079 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2246 1.3751 1.7806 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5577 -0.4760 0.6755 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
3 25 1 0
3 2 1 0
4 3 2 0
5 4 1 0
5 6 2 0
6 1 1 0
7 11 1 0
7 6 1 0
8 7 2 0
9 8 1 0
9 10 2 0
10 12 1 0
10 11 1 0
12 17 2 0
13 14 2 0
13 12 1 0
14 15 1 0
15 16 2 0
17 16 1 0
18 23 1 0
18 9 1 0
19 18 2 0
20 21 2 0
20 19 1 0
21 22 1 0
22 23 2 0
24 21 1 0
25 26 1 0
27 25 2 0
M CHG 2 25 1 26 -1
M END
| 4,712 | -3.025372 | 1.715906 | 0.08971 | -5.942966 | -2.707533 | 3.235434 | -33,719.537781 |
3,319 | NC1=NC(=O)[C@H](c2ccccc2)O1 | RDKit 3D
13 14 0 0 1 0 0 0 0 0999 V2000
-1.5392 0.0135 0.1637 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8042 1.1740 0.4173 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5778 1.1857 0.2369 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2394 0.0290 -0.1985 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5030 -1.1325 -0.4496 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8816 -1.1379 -0.2684 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7386 0.0818 -0.3907 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5499 0.4169 0.8985 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4300 1.4404 1.5349 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4163 -0.6444 1.1446 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2069 -1.4928 0.1782 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2886 -1.2019 -0.7737 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8247 -2.6740 0.0279 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
3 2 1 0
4 3 2 0
5 6 2 0
5 4 1 0
6 1 1 0
7 4 1 1
7 8 1 0
8 10 1 0
8 9 2 0
11 10 2 0
12 7 1 0
12 11 1 0
13 11 1 0
M END
| 4,723 | 0.394365 | -4.179677 | -3.33739 | -6.386512 | -0.495247 | 5.891265 | -16,537.310775 |
3,320 | CC(C)(C)NC[C@H](O)COc1ccccc1C1CCCC1 | RDKit 3D
21 22 0 0 1 0 0 0 0 0999 V2000
7.0808 -0.7496 0.2967 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1815 -0.1589 1.3970 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3676 -1.2913 2.0464 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0513 0.5273 2.4748 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1903 0.7512 0.7813 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6815 1.9488 0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5050 2.7960 -0.3797 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5954 2.0443 -1.3488 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5173 2.9388 -1.6403 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4740 2.5192 -2.4304 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4232 1.2567 -3.0272 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3315 0.9110 -3.8289 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7020 1.8189 -4.0293 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6409 3.0764 -3.4203 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4332 3.4593 -2.6136 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5433 4.8243 -1.9494 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4753 5.7824 -2.7420 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5668 6.3589 -3.8413 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8202 6.5210 -3.1641 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7723 5.6393 -1.8806 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7684 3.1962 0.7728 O 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 2 1 0
6 5 1 0
7 6 1 0
7 21 1 1
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 20 1 0
17 16 1 0
18 19 1 0
18 17 1 0
19 20 1 0
M END
| 4,724 | 0.595845 | -0.254012 | -0.449673 | -5.774256 | 0.106124 | 5.88038 | -24,723.374643 |
3,322 | CC(C)(S)[C@H](N)C(=O)O | RDKit 3D
9 8 0 0 1 0 0 0 0 0999 V2000
0.9281 0.0107 -0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4480 0.0879 0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8090 -0.1832 1.5763 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1440 -0.9425 -0.8513 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6907 -0.8781 -0.8102 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3558 -1.7226 -0.2546 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2815 0.1543 -1.4449 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6847 -2.2942 -0.5331 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9064 1.8516 -0.3531 S 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
4 5 1 0
4 8 1 1
4 2 1 0
5 6 2 0
7 5 1 0
9 2 1 0
M END
| 4,727 | -2.187737 | 0.386529 | -0.482337 | -6.789241 | -0.068028 | 6.721212 | -21,783.912493 |
3,323 | C=C(C)[C@]1(O)OC(=O)C=C1OC | RDKit 3D
12 12 0 0 1 0 0 0 0 0999 V2000
1.0799 0.1412 -0.3331 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5786 -0.0024 -0.2369 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2848 -0.8194 -1.0235 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2213 0.8501 0.8506 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7448 0.9370 0.8743 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1423 2.2088 0.7121 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9352 3.0335 0.5645 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8200 4.2178 0.3885 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8230 2.2020 0.6623 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4150 -0.1920 1.1229 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8344 -0.0645 1.2781 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7438 0.4751 2.1340 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
3 2 2 0
4 2 1 0
4 5 1 0
4 12 1 1
5 10 1 0
6 5 2 0
7 9 1 0
7 6 1 0
8 7 2 0
9 4 1 0
10 11 1 0
M END
| 4,728 | 3.688939 | -5.313929 | 0.074033 | -7.039585 | -0.900697 | 6.138888 | -16,645.761154 |
3,325 | CC1(C)S[C@@H]2[C@@H](NC(=O)COc3ccccc3)C(=O)N2[C@@H]1C([O])=O | RDKit 3D
24 26 0 0 1 0 0 0 0 0999 V2000
0.1633 0.0295 -0.1994 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5977 0.1088 0.3322 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5689 -0.9497 -0.2738 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9200 -0.4255 -0.0442 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0298 1.0505 0.0309 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3478 1.7533 -0.1829 S 0 0 0 0 0 0 0 0 0 0 0 0
5.0505 1.0379 -1.1469 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9406 -0.4945 -1.0407 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7173 -1.3755 -1.3372 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3982 1.5166 -0.9323 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7755 2.8038 -1.0695 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0272 3.7513 -1.2886 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2745 3.0875 -0.9180 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0124 1.8911 -0.6883 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3670 1.9622 -0.5422 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0221 0.7383 -0.3361 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4023 0.7080 -0.1744 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1508 1.8901 -0.2146 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4949 3.1015 -0.4200 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1068 3.1503 -0.5848 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3267 -1.2346 -1.8148 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3080 -1.9102 -2.0628 O 0 0 0 0 0 1 0 0 0 0 0 0
3.1876 -0.7351 -2.5854 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5871 0.0057 1.8692 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 24 1 0
3 4 1 0
3 2 1 0
4 5 1 0
5 6 1 6
6 2 1 0
7 8 1 0
7 10 1 1
7 5 1 0
8 4 1 0
9 8 2 0
11 10 1 0
11 13 1 0
12 11 2 0
13 14 1 0
14 15 1 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
3 21 1 6
22 21 1 0
23 21 2 0
M RAD 1 22 2
M END
| 4,730 | 12.756645 | 6.321994 | 6.474611 | -1.629962 | 1.537443 | 3.167405 | -40,920.455938 |
3,326 | CC1(C)S[C@@H]2[C@@H](NC(=O)COc3ccccc3)C(=O)N2[C@@H]1C(=O)O | RDKit 3D
24 26 0 0 1 0 0 0 0 0999 V2000
0.8533 1.0271 -0.4617 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2523 0.0015 0.6101 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2444 -1.0846 0.0501 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5736 -0.4793 0.0984 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8801 0.2942 1.3103 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2505 0.8446 1.9764 S 0 0 0 0 0 0 0 0 0 0 0 0
4.7491 1.2543 0.4198 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2530 0.3764 -0.7475 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3602 0.3837 -1.9623 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1572 1.3507 0.6412 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7590 2.5439 0.9337 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1631 3.6007 1.0694 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2774 2.4892 1.0828 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7408 1.1594 0.9094 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0909 0.9042 0.9869 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4651 -0.4306 0.7907 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8078 -0.7877 0.8532 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7877 0.1770 1.1099 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4058 1.5024 1.3029 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0597 1.8782 1.2442 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7628 -1.6888 -1.2883 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7970 -2.4194 -1.2630 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3792 -1.3882 -2.4288 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0115 -0.6410 1.2387 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 24 1 0
2 6 1 0
3 4 1 0
3 2 1 0
4 5 1 0
5 6 1 6
7 10 1 1
7 5 1 0
8 4 1 0
8 7 1 0
9 8 2 0
10 11 1 0
11 12 2 0
11 13 1 0
14 15 1 0
14 13 1 0
15 20 2 0
16 17 2 0
16 15 1 0
17 18 1 0
18 19 2 0
20 19 1 0
21 22 2 0
3 21 1 6
23 21 1 0
M END
| 4,731 | 4.056772 | 0.215006 | 3.085799 | -6.462704 | -0.952398 | 5.510305 | -40,935.504617 |
3,327 | O=c1c2ccccc2c(=O)c2cc3c(=O)c4ccccc4c(=O)c3cc12 | RDKit 3D
26 30 0 0 0 0 0 0 0 0999 V2000
2.0678 -1.1469 1.9755 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4868 -0.2146 1.1076 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2853 0.5237 0.2383 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6726 0.3368 0.2286 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2576 -0.6019 1.1023 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4466 -1.3396 1.9728 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7300 -0.8305 1.1216 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2428 -1.6456 1.8783 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5659 -0.0248 0.1779 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9491 -0.2131 0.1692 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7563 0.5229 -0.6998 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1710 1.4622 -1.5742 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7878 1.6506 -1.5655 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9806 0.9146 -0.6965 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5017 1.1415 -0.7124 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9983 1.9592 -1.4726 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0069 2.2676 -2.5183 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4941 3.0826 -3.2750 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4792 2.0386 -2.4994 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2901 2.7757 -3.3705 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6688 2.5826 -3.3735 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2499 1.6508 -2.5051 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4515 0.9131 -1.6352 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0642 1.1003 -1.6253 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2352 0.2961 -0.6837 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7387 -0.5210 0.0771 O 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 7 1 0
5 6 2 0
6 1 1 0
7 8 2 0
9 7 1 0
10 9 2 0
11 25 1 0
11 10 1 0
12 13 1 0
12 11 2 0
13 14 2 0
14 9 1 0
15 14 1 0
15 4 1 0
16 15 2 0
17 19 1 0
17 12 1 0
18 17 2 0
19 24 2 0
20 19 1 0
21 20 2 0
21 22 1 0
22 23 2 0
23 24 1 0
24 25 1 0
25 26 2 0
M END
| 4,733 | -0.000235 | -0.00178 | -0.001714 | -7.200132 | -3.401423 | 3.798709 | -31,165.289995 |
3,329 | CC(C)=CCN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C | RDKit 3D
21 23 0 0 1 0 0 0 0 0999 V2000
0.4457 -0.4041 0.1768 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5703 0.4037 -0.4909 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8022 -0.4707 -0.8068 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3721 -1.6413 -1.6993 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5538 -1.1703 -2.8870 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9717 0.1124 -2.9335 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1636 1.1362 -1.7960 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3415 2.1196 -2.1469 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6697 1.7427 -1.4735 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8591 0.2983 -1.5081 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2012 -0.1382 -1.1074 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3381 0.4541 -1.9178 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5906 0.2517 -3.2203 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7320 -0.6030 -4.1192 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7932 0.8779 -3.8841 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1152 1.9695 -1.5679 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2303 0.4698 -4.0715 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0544 -0.4102 -5.1389 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6240 -1.6847 -5.0906 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3644 -2.0404 -3.9708 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6665 -0.0778 -6.2569 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6
3 2 1 0
3 4 1 6
5 4 1 0
6 5 2 0
6 7 1 0
7 16 1 1
7 2 1 0
8 7 1 0
8 9 1 0
10 9 1 0
10 11 1 0
10 3 1 0
12 11 1 0
13 12 2 0
14 13 1 0
15 13 1 0
17 6 1 0
18 19 1 0
18 17 2 0
19 20 2 0
20 5 1 0
21 18 1 0
M END
| 4,736 | 0.092553 | 1.363922 | 1.048274 | -5.357922 | 0.155105 | 5.513027 | -23,680.223473 |
3,330 | CCC[C@@H](C)C1(CC)C(=O)NC(=O)NC1=O | RDKit 3D
16 16 0 0 1 0 0 0 0 0999 V2000
6.3561 1.5193 1.2904 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3347 0.4334 0.9359 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5768 -0.1668 -0.4588 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5460 -1.2549 -0.8437 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2070 -0.6151 -1.2508 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1120 -2.2708 -1.9511 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2894 -2.9988 -1.2929 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4395 -2.6029 -1.3292 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9692 -4.1303 -0.5442 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7910 -4.8676 -0.5892 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6274 -5.8919 0.0405 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8291 -4.3360 -1.4411 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9665 -3.2326 -2.2838 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1543 -3.0401 -3.1680 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5821 -1.5462 -3.2317 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1331 -2.4704 -4.3247 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
4 5 1 6
6 7 1 0
6 4 1 0
7 9 1 0
8 7 2 0
10 9 1 0
10 11 2 0
12 10 1 0
13 6 1 0
13 12 1 0
14 13 2 0
15 6 1 0
16 15 1 0
M END
| 4,737 | -0.297938 | 1.413959 | 0.679724 | -7.24095 | -1.352406 | 5.888544 | -20,823.53652 |
3,331 | OC[C@@H]1O[C@H](n2cnc3c2NC=NC[C@H]3O)C[C@H]1O | RDKit 3D
19 21 0 0 1 0 0 0 0 0999 V2000
-1.0241 -7.8963 -5.7794 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5649 -9.0087 -6.7466 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8936 -8.6140 -7.0257 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8454 -7.1733 -7.0616 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1152 -6.6917 -6.1283 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5284 -6.1283 -4.9317 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1387 -5.8729 -3.7440 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5380 -5.0765 -2.9574 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7005 -4.7688 -3.6340 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7054 -5.3811 -4.8642 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6536 -5.3578 -5.8795 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8476 -4.6412 -5.8051 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2073 -3.6453 -5.0976 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3401 -2.9518 -4.1572 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7150 -3.8311 -3.0501 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1009 -2.9769 -2.0939 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9336 -9.1109 -6.0186 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2127 -8.5408 -6.2672 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3316 -9.0548 -7.9402 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
3 17 1 1
4 3 1 0
4 5 1 0
5 1 1 0
5 6 1 1
6 10 1 0
6 7 1 0
7 8 2 0
9 15 1 0
9 8 1 0
10 9 2 0
11 12 1 0
11 10 1 0
12 13 2 0
13 14 1 0
14 15 1 0
15 16 1 1
18 17 1 0
2 19 1 6
M END
| 4,739 | -3.310214 | -6.741701 | -4.626558 | -5.238192 | 0.179595 | 5.417787 | -25,813.638655 |
3,332 | CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O | RDKit 3D
20 21 0 0 0 0 0 0 0 0999 V2000
5.9346 1.9612 2.4894 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5008 0.9020 1.4877 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4528 0.9938 0.8769 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4485 -0.2777 1.2929 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8934 -1.3661 0.3693 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8944 -2.4843 0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2756 -3.3401 1.2552 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2299 -4.4097 0.9079 N 0 0 0 0 0 0 0 0 0 0 0 0
9.6073 -4.1116 1.0567 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0023 -3.0181 1.4556 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4236 -5.2298 0.6902 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9123 -6.4260 0.2273 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8954 -7.3176 -0.0696 N 0 0 0 0 0 0 0 0 0 0 0 0
12.0125 -6.6546 0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8005 -5.3948 0.6741 N 0 0 0 0 0 0 0 0 0 0 0 0
12.7986 -4.4169 1.0874 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5595 -6.6319 0.0957 N 0 0 0 0 0 0 0 0 0 0 0 0
7.6677 -5.6098 0.4250 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4572 -5.7428 0.3077 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0526 -7.9050 -0.4146 C 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 4 1 0
6 5 1 0
6 7 1 0
8 9 1 0
8 7 1 0
9 10 2 0
11 9 1 0
12 11 2 0
13 14 2 0
13 12 1 0
14 15 1 0
15 11 1 0
15 16 1 0
17 12 1 0
17 18 1 0
18 8 1 0
19 18 2 0
20 17 1 0
M END
| 4,740 | 5.971158 | -0.918126 | 1.14457 | -6.016437 | -0.90886 | 5.107577 | -25,876.922973 |
3,334 | CCCN1C[C@H](CSC)C[C@H]2c3cccc4[nH]cc(c34)C[C@H]21 | RDKit 3D
22 25 0 0 1 0 0 0 0 0999 V2000
2.0038 -0.6485 0.8910 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4396 -1.0324 1.2645 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4623 0.0126 0.8008 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8475 -0.3374 1.1280 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1813 -0.0541 2.5204 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4957 -0.7486 2.9377 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5580 -0.6296 1.8137 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1903 0.5022 0.8328 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8210 0.1922 0.1442 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9152 -0.8197 -1.0379 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0001 -0.4200 -1.9924 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2645 -0.6195 -3.3224 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4896 -0.0319 -3.6441 N 0 0 0 0 0 0 0 0 0 0 0 0
10.0266 0.5631 -2.5180 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1980 1.2884 -2.2676 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3842 1.7546 -0.9659 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4456 1.5263 0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2822 0.8014 -0.1792 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1015 0.3265 -1.4798 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9635 -0.1555 4.2774 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3643 -1.0111 5.1038 S 0 0 0 0 0 0 0 0 0 0 0 0
8.5486 -2.5528 5.6491 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
3 4 1 0
3 2 1 0
4 5 1 0
5 6 1 0
6 20 1 1
7 6 1 0
8 7 1 6
9 8 1 0
9 4 1 0
9 10 1 6
11 19 1 0
11 10 1 0
12 11 2 0
13 12 1 0
13 14 1 0
14 15 1 0
14 19 2 0
15 16 2 0
16 17 1 0
18 17 2 0
18 8 1 0
19 18 1 0
20 21 1 0
21 22 1 0
M END
| 4,745 | -1.753819 | -0.674836 | -2.026451 | -5.145673 | 0.016327 | 5.162 | -33,942.728186 |
3,336 | N#Cc1ccc2c(c1)N(CCCN1CCC(O)CC1)c1ccccc1S2 | RDKit 3D
26 29 0 0 0 0 0 0 0 0999 V2000
-1.6280 2.7680 -0.4673 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9332 2.0402 -0.1316 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7575 0.5830 -0.2087 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7351 0.1387 0.7461 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3834 0.7894 0.4366 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4818 2.3212 0.4415 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7715 2.8276 1.7482 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0259 -0.1226 -0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9998 -1.5557 -0.5861 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3859 -2.2187 -0.4494 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5147 -3.6022 -0.9250 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7640 -3.8252 -2.3024 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5704 -2.8150 -3.2601 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8343 -3.0366 -4.6128 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2685 -4.2819 -5.0560 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4571 -5.3003 -4.1218 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2371 -5.0703 -2.7640 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6959 -6.3449 -1.6101 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.5488 -5.9843 -0.3085 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1397 -4.6517 -0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3774 -4.4179 1.0914 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0281 -5.4646 1.9617 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4083 -6.7815 1.6809 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1597 -7.0254 0.5360 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2583 -5.1676 3.1338 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6318 -4.9228 4.0834 N 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 8 1 0
3 4 1 0
5 6 1 0
5 4 1 0
6 7 1 0
9 10 1 0
9 8 1 0
11 10 1 0
11 20 1 0
12 11 1 0
13 12 2 0
14 13 1 0
15 14 2 0
15 16 1 0
16 17 2 0
17 12 1 0
17 18 1 0
18 19 1 0
19 20 2 0
19 24 1 0
20 21 1 0
21 22 2 0
22 25 1 0
23 22 1 0
24 23 2 0
25 26 3 0
M END
| 4,747 | -0.415322 | 1.067228 | -3.811945 | -5.289893 | -1.423155 | 3.866738 | -39,503.454749 |
3,339 | CCOc1ccc(NC(C)=O)cc1 | RDKit 3D
13 13 0 0 0 0 0 0 0 0999 V2000
2.1797 -3.2043 0.8597 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6885 -3.0288 0.8380 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9714 -1.6906 1.2380 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2760 -1.2859 1.2946 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4918 0.0415 1.6899 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7738 0.5672 1.7853 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8839 -0.2404 1.4813 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6667 -1.5645 1.0868 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3782 -2.0921 0.9913 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2221 0.2136 1.5524 N 0 0 0 0 0 0 0 0 0 0 0 0
9.6987 1.4533 1.9113 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9895 2.3972 2.2331 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2180 1.5720 1.8974 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
2 3 1 0
3 4 1 0
4 5 2 0
5 6 1 0
7 10 1 0
7 6 2 0
8 7 1 0
9 8 2 0
9 4 1 0
10 11 1 0
11 12 2 0
13 11 1 0
M END
| 4,754 | 1.535748 | -3.9276 | -1.232684 | -5.382412 | -0.029933 | 5.352479 | -16,166.440407 |
3,340 | N/C(=N/C(=O)c1nc(Cl)c(N)nc1N)Nc1ccccc1 | RDKit 3D
21 22 0 0 0 0 0 0 0 0999 V2000
3.8376 4.3220 0.6785 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8712 3.7238 1.4906 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5660 2.3730 1.3455 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2191 1.5989 0.3733 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1730 2.2056 -0.4595 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4822 3.5563 -0.2934 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8356 0.2462 0.2404 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5882 -0.8488 -0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1142 -2.0700 -0.2241 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7875 -2.3421 -0.0812 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9038 -1.5198 0.2935 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3937 -3.7381 -0.3877 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0411 -4.2004 -0.2774 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2896 -5.4706 -0.5896 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6677 -6.2966 -1.0029 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0104 -5.8252 -1.0897 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3362 -4.6067 -0.7957 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2880 -6.9480 -1.6144 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.3139 -7.5616 -1.3604 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9636 -3.4084 0.1525 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9382 -0.6972 -0.2254 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
3 2 1 0
4 3 2 0
5 6 2 0
5 4 1 0
6 1 1 0
7 4 1 0
8 7 1 0
9 10 1 0
9 8 2 0
10 11 2 0
12 13 2 0
12 10 1 0
13 20 1 0
14 13 1 0
15 14 2 0
16 15 1 0
16 17 2 0
17 12 1 0
18 16 1 0
19 15 1 0
21 8 1 0
M END
| 4,755 | -0.241083 | 1.986819 | 1.675273 | -5.347037 | -1.28982 | 4.057218 | -37,639.559575 |
3,343 | C[C@H](Oc1ccccc1)C(=O)N[C@H]1[C@@H]2SC(C)(C)[C@@H]3C(=O)O[C@@]1([O])N32 | RDKit 3D
25 28 0 0 1 0 0 0 0 0999 V2000
0.5948 0.6979 1.8303 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9161 0.6432 1.0676 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8369 1.7946 1.5427 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5038 1.6916 2.5663 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7795 2.8900 0.7494 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2638 4.2027 1.1020 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6282 4.6518 0.5218 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9997 5.5627 -0.4693 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5987 5.2110 0.0804 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6594 4.8488 -0.6526 O 0 0 0 0 0 1 0 0 0 0 0 0
4.3041 6.9630 -0.2134 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7178 7.0616 0.4271 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7192 5.6474 1.6444 S 0 0 0 0 0 0 0 0 0 0 0 0
6.7837 6.8247 -0.6596 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0081 8.3759 1.1600 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1417 7.5041 0.6583 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2695 6.5581 0.9179 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0498 8.6691 1.0215 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4778 -0.6387 1.3525 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5521 -1.0815 0.6412 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2360 -0.3409 -0.3322 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3102 -0.9244 -1.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7140 -2.2298 -0.7352 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0295 -2.9605 0.2419 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9586 -2.3952 0.9248 C 0 0 0 0 0 0 0 0 0 0 0 0
2 19 1 0
2 3 1 0
2 1 1 1
3 4 2 0
6 5 1 6
5 3 1 0
7 6 1 0
7 13 1 1
8 11 1 0
8 9 1 0
8 7 1 0
9 10 1 6
9 17 1 0
9 6 1 0
11 12 1 1
11 16 1 0
12 15 1 0
12 13 1 0
14 12 1 0
16 17 1 0
16 18 2 0
20 25 1 0
20 19 1 0
21 20 2 0
22 23 2 0
22 21 1 0
23 24 1 0
24 25 2 0
M RAD 1 10 2
M END
| 4,758 | 3.335497 | -7.738953 | -2.077878 | -2.302083 | 2.138815 | 4.440898 | -41,990.325908 |
3,345 | O=C1c2ccccc2C(=O)C1c1ccccc1 | RDKit 3D
17 19 0 0 0 0 0 0 0 0999 V2000
-1.5230 0.1811 0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7754 1.2028 -0.3439 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6137 1.1074 -0.4078 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2781 -0.0103 0.1181 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5226 -1.0306 0.7074 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8692 -0.9341 0.7681 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7973 -0.0479 0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4852 1.0086 0.9595 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2226 2.1928 1.0041 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5426 0.3151 1.7431 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4455 0.8581 2.6580 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3572 -0.0057 3.2642 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3658 -1.3792 2.9605 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4623 -1.9177 2.0449 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5504 -1.0508 1.4418 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4908 -1.3685 0.4457 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2375 -2.4749 0.0106 O 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
7 4 1 0
7 16 1 0
7 8 1 0
8 9 2 0
8 10 1 0
10 11 1 0
11 12 2 0
13 12 1 0
14 13 2 0
15 10 2 0
15 14 1 0
16 15 1 0
17 16 2 0
M END
| 4,760 | 2.406856 | -0.266074 | 1.891662 | -6.440935 | -2.239497 | 4.201438 | -19,811.773602 |
3,348 | CCC1(c2ccccc2)C(=O)NC(=O)NC1=O | RDKit 3D
17 18 0 0 0 0 0 0 0 0999 V2000
3.2253 -0.4547 -1.5160 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1380 -0.4387 -0.4359 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5734 0.2329 0.8922 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7505 -0.5743 1.4684 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7292 -1.7840 1.5687 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8551 0.1501 1.9064 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1099 1.5074 1.7435 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1381 2.0340 2.1151 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0863 2.2087 1.1157 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8979 1.7074 0.5930 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1563 2.4255 -0.0458 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4633 0.2328 1.9743 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2000 -0.3216 1.7437 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7760 -0.3053 2.7424 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5069 0.2641 3.9857 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 0.8208 4.2259 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7239 0.8044 3.2294 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
3 12 1 0
4 5 2 0
4 6 1 0
7 6 1 0
7 8 2 0
9 7 1 0
10 3 1 0
10 9 1 0
11 10 2 0
12 17 1 0
13 12 2 0
13 14 1 0
14 15 2 0
15 16 1 0
17 16 2 0
M END
| 4,763 | -1.091044 | -0.260729 | 0.384427 | -6.892644 | -1.311589 | 5.581055 | -21,761.80482 |
3,349 | O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21 | RDKit 3D
24 27 0 0 0 0 0 0 0 0999 V2000
1.9027 1.0374 0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3989 -0.2638 0.2372 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5522 -1.3759 0.2048 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1933 -1.1601 -0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2914 0.1322 -0.1757 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5405 1.2497 -0.1418 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7602 0.0745 -0.3334 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5567 0.9659 -0.4942 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1324 -1.2444 -0.2415 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9765 -2.1375 -0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9716 -3.0610 -1.3050 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0410 -3.9530 -1.4711 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1203 -4.7818 -2.5845 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1176 -4.7370 -3.5617 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0463 -3.8538 -3.4121 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0163 -3.0220 -2.2955 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1344 -5.5310 -4.6729 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1304 -2.9024 1.2336 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9392 -2.4171 2.2655 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0196 -3.0863 3.4863 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2795 -4.2530 3.6975 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4652 -4.7495 2.6741 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4000 -4.0791 1.4571 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3159 -4.9529 4.8710 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
3 2 1 0
4 3 2 0
5 6 2 0
5 4 1 0
6 1 1 0
7 9 1 0
7 5 1 0
8 7 2 0
9 10 1 0
10 4 1 0
10 18 1 0
11 10 1 0
12 11 2 0
13 12 1 0
14 15 1 0
14 13 2 0
15 16 2 0
16 11 1 0
17 14 1 0
18 23 1 0
18 19 2 0
19 20 1 0
20 21 2 0
21 24 1 0
22 21 1 0
23 22 2 0
M END
| 4,764 | 1.994033 | -2.299258 | 1.555016 | -5.997389 | -1.284377 | 4.713012 | -29,155.817569 |
3,351 | CC(C)=C[C@H]1[C@@H](C(=O)OCc2cccc(Oc3ccccc3)c2)C1(C)C | RDKit 3D
26 28 0 0 1 0 0 0 0 0999 V2000
-2.8510 -4.6011 1.0695 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4141 -4.5730 -0.3749 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3282 -3.9371 -0.8491 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3516 -3.1516 -0.0584 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1295 -3.0076 -0.4831 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1843 -1.8024 -0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2697 -1.1737 -1.7946 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4345 -0.7834 0.6135 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6562 -3.6227 -1.7261 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0711 -3.7562 -2.7874 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9321 -4.0416 -1.5238 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6048 -4.6670 -2.6493 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4232 -3.6701 -3.4345 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8209 -2.8932 -4.4308 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5781 -1.9623 -5.1425 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9404 -1.7932 -4.8736 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5376 -2.5773 -3.8874 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7885 -3.5102 -3.1693 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8931 -1.1811 -6.0519 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4908 -0.7652 -7.2266 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2919 -1.6073 -8.0038 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7971 -1.1380 -9.2168 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5010 0.1526 -9.6603 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6907 0.9794 -8.8792 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1866 0.5266 -7.6603 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3175 -5.3391 -1.3120 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 2 0
4 3 1 6
5 4 1 0
6 5 1 0
6 4 1 0
6 8 1 0
7 6 1 0
9 11 1 0
5 9 1 6
10 9 2 0
12 11 1 0
13 18 1 0
13 12 1 0
14 13 2 0
15 16 2 0
15 14 1 0
16 17 1 0
17 18 2 0
19 15 1 0
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 2 1 0
M END
| 4,767 | 1.407817 | 0.227694 | 0.862477 | -5.85589 | -0.410892 | 5.444998 | -30,415.605445 |
3,353 | NC(=O)OCCCc1ccccc1 | RDKit 3D
13 13 0 0 0 0 0 0 0 0999 V2000
-1.7069 -0.4492 0.2335 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1242 -0.4697 -1.0353 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2563 -0.3260 -1.1742 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0811 -0.1607 -0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4827 -0.1410 1.2141 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8981 -0.2830 1.3590 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5822 -0.0457 -0.2105 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2835 -1.4185 -0.2506 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7969 -1.3278 -0.4177 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1636 -0.6467 -1.6379 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2232 -1.4255 -2.7526 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0322 -2.6259 -2.7808 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4974 -0.6485 -3.8474 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
7 4 1 0
8 7 1 0
9 8 1 0
10 9 1 0
11 10 1 0
12 11 2 0
13 11 1 0
M END
| 4,770 | 1.187888 | 1.983725 | -0.130725 | -6.402839 | 0.138778 | 6.541617 | -16,166.831181 |
3,354 | CC(C)(N)Cc1ccccc1 | RDKit 3D
11 11 0 0 0 0 0 0 0 0999 V2000
0.3417 0.7382 0.1085 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8503 0.5900 0.3891 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2653 1.5340 1.5265 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2197 -0.8877 0.7196 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5555 -1.5065 1.9315 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3414 -2.2002 1.8191 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2711 -2.7709 2.9357 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3245 -2.6630 4.1934 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5381 -1.9855 4.3217 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1458 -1.4173 3.2012 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6742 0.9433 -0.7884 N 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
5 10 2 0
6 5 1 0
6 7 2 0
7 8 1 0
8 9 2 0
10 9 1 0
11 2 1 0
M END
| 4,771 | -1.131341 | 0.314685 | -0.419269 | -6.253176 | 0.076192 | 6.329368 | -12,105.01085 |
3,355 | CC1=CC=C(N(C[C]2NCCN2)c2cccc(O)c2)CC1 | RDKit 3D
21 23 0 0 0 0 0 0 0 0999 V2000
2.2523 -5.6921 -0.9282 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4544 -4.8548 -0.6045 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5617 -3.5502 -0.9240 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7723 -2.7781 -0.6425 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7267 -3.2534 0.1915 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4838 -4.5742 0.8948 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6482 -5.5347 0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8587 -2.5100 0.6343 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9349 -1.1241 0.2097 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9310 -0.2854 0.9552 C 0 0 0 0 0 3 0 0 0 0 0 0
5.4832 -0.6012 2.1552 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4637 0.3535 2.6283 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6026 1.5065 1.5939 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4392 0.8765 0.5498 N 0 0 0 0 0 0 0 0 0 0 0 0
8.1488 -3.1752 0.6760 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5541 -3.9932 -0.3840 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8115 -4.6069 -0.3402 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6655 -4.3823 0.7489 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2508 -3.5573 1.7880 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9894 -2.9539 1.7672 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2694 -5.4205 -1.3270 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 7 1 0
3 4 1 0
3 2 2 0
4 5 2 0
5 8 1 0
5 6 1 0
7 6 1 0
8 15 1 0
9 8 1 0
9 10 1 0
10 11 1 0
11 12 1 0
13 12 1 0
14 10 1 0
14 13 1 0
15 20 2 0
16 17 2 0
16 15 1 0
17 18 1 0
18 19 2 0
20 19 1 0
21 17 1 0
M RAD 1 10 2
M END
| 4,772 | -4.165062 | 10.245832 | 2.404004 | -7.907628 | -4.713012 | 3.194617 | -24,498.2008 |
3,357 | Cc1ccc(N(Cc2ncc[nH]2)c2ccc(O)cc2)cc1 | RDKit 3D
21 23 0 0 0 0 0 0 0 0999 V2000
0.8420 -2.2238 1.8073 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2389 -2.0036 1.2758 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4514 -1.4854 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7339 -1.2708 -0.5067 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8665 -1.5522 0.2780 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6609 -2.0673 1.5698 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3699 -2.2958 2.0473 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1700 -1.2967 -0.2279 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4706 0.0784 -0.6389 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7616 1.0399 0.4857 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8140 1.8333 0.5589 N 0 0 0 0 0 0 0 0 0 0 0 0
7.6616 2.5450 1.7293 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5087 2.1748 2.3736 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9351 1.2158 1.5637 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2439 -2.1741 0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5414 -1.7090 0.3355 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5894 -2.6076 0.5522 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3631 -3.9829 0.5333 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0712 -4.4583 0.2791 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0338 -3.5671 0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3507 -4.9102 0.7507 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
2 7 2 0
3 2 1 0
4 3 2 0
4 5 1 0
5 6 2 0
6 7 1 0
8 15 1 0
8 5 1 0
9 8 1 0
9 10 1 0
10 11 2 0
10 14 1 0
11 12 1 0
12 13 2 0
14 13 1 0
15 16 2 0
16 17 1 0
18 17 2 0
18 21 1 0
19 18 1 0
20 15 1 0
20 19 2 0
M END
| 4,774 | -2.619446 | 0.348585 | 1.643459 | -4.873559 | -0.329258 | 4.544301 | -24,422.49618 |
3,358 | O=C(O)CCCc1ccccc1 | RDKit 3D
12 12 0 0 0 0 0 0 0 0999 V2000
-1.5051 0.7637 -0.1402 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8717 0.2124 0.9767 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5099 0.0232 0.9797 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2909 0.3792 -0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6425 0.9403 -1.2414 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7429 1.1312 -1.2484 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7919 0.1554 -0.1343 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2197 -1.3232 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6313 -2.2645 -1.0776 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0803 -1.8711 -2.4804 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1709 -2.1279 -2.9269 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1907 -1.1552 -3.2227 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
4 3 2 0
5 4 1 0
6 5 2 0
6 1 1 0
7 4 1 0
7 8 1 0
9 8 1 0
10 9 1 0
11 10 2 0
12 10 1 0
M END
| 4,775 | -3.179175 | 0.689319 | 3.322203 | -6.911692 | -0.457151 | 6.454541 | -14,660.162243 |
3,359 | CCCC[C@@H](NC(=O)CCC(=O)O)[P@@](=O)(O)Oc1ccccc1 | RDKit 3D
23 23 0 0 1 0 0 0 0 0999 V2000
4.1298 -2.8432 0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0008 -1.5977 0.9858 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6623 -0.3345 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9936 0.1691 -0.8781 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5213 1.5085 -1.4384 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4080 2.6304 -0.5139 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4561 3.5890 -0.6509 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6327 3.5544 -1.5736 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4584 4.6877 0.4032 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9818 6.0585 -0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4602 6.2578 -0.1669 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9211 7.1769 0.4068 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7598 5.3628 -0.8789 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2272 1.3907 -2.1106 P 0 0 1 0 0 0 0 0 0 0 0 0
6.5062 0.1755 -2.9163 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4627 2.7841 -2.9177 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0892 1.6185 -0.7444 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4909 1.6885 -0.7248 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2669 0.6518 -1.2417 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6567 0.7454 -1.1455 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2549 1.8494 -0.5351 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4580 2.8736 -0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0681 2.7995 -0.1149 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
3 2 1 0
4 3 1 0
5 4 1 1
5 6 1 0
7 6 1 0
7 9 1 0
8 7 2 0
10 9 1 0
11 10 1 0
11 12 2 0
13 11 1 0
14 16 1 6
14 5 1 0
14 17 1 0
15 14 2 0
17 18 1 0
18 23 2 0
19 20 2 0
19 18 1 0
20 21 1 0
21 22 2 0
23 22 1 0
M END
| 4,776 | 7.142017 | -3.209398 | 0.948373 | -6.745702 | -0.560555 | 6.185148 | -38,977.583139 |
3,360 | N[C@@H](Cc1cccc(-c2ccccc2CP(=O)(O)O)c1)C(=O)O | RDKit 3D
23 24 0 0 1 0 0 0 0 0999 V2000
-0.5025 -1.1366 -0.6704 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1259 -0.5326 -1.8704 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5526 0.6838 -1.8469 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8650 1.3250 -0.6371 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5020 0.6988 0.5756 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1836 -0.5245 0.5395 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9010 1.2715 1.9222 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4837 1.7425 3.0025 P 0 0 0 0 0 0 0 0 0 0 0 0
-1.3590 0.6610 3.5203 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3332 2.6094 4.1123 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3279 2.9099 2.2167 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5821 2.6349 -0.6821 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9749 3.8025 -0.1937 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6163 5.0456 -0.2467 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9000 5.1094 -0.8072 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5148 3.9614 -1.3060 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8613 2.7298 -1.2488 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9474 6.2906 0.2924 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2335 6.5677 1.7850 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7965 8.0110 2.1510 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9553 8.9568 1.4134 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2590 8.1087 3.3735 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6337 5.6338 2.7527 N 0 0 0 0 0 0 0 0 0 0 0 0
1 6 2 0
2 3 2 0
2 1 1 0
3 4 1 0
4 5 2 0
5 7 1 0
6 5 1 0
7 8 1 0
8 9 2 0
8 10 1 0
11 8 1 0
12 4 1 0
12 13 2 0
14 13 1 0
14 18 1 0
15 14 2 0
16 17 2 0
16 15 1 0
17 12 1 0
18 19 1 0
19 20 1 0
19 23 1 1
20 22 1 0
21 20 2 0
M END
| 4,779 | 0.608451 | -4.952254 | -0.801151 | -6.498079 | -0.800015 | 5.698064 | -37,901.635127 |
3,363 | CNC[C@H](O)c1cccc(O)c1 | RDKit 3D
12 12 0 0 1 0 0 0 0 0999 V2000
1.6803 -0.9212 2.4038 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9159 -0.6462 1.6726 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8873 0.5928 0.8913 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3258 0.9300 0.4447 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3941 2.2948 -0.2113 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8103 3.4075 0.5238 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8296 4.6736 -0.0675 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4235 4.8411 -1.3954 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0104 3.7279 -2.1238 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9977 2.4580 -1.5436 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2398 5.7893 0.6120 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1761 0.8752 1.5761 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
4 12 1 1
5 4 1 0
5 6 2 0
7 6 1 0
7 11 1 0
8 7 2 0
9 10 2 0
9 8 1 0
10 5 1 0
M END
| 4,782 | -2.215869 | -2.436898 | 0.711415 | -5.779698 | 0.155105 | 5.934803 | -15,128.454167 |
3,364 | C[C@H](N)[C@H](O)c1ccccc1 | RDKit 3D
11 11 0 0 1 0 0 0 0 0999 V2000
2.8543 0.2931 -1.8331 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9002 -0.3885 -0.4629 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3907 0.5608 0.6694 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8135 1.0629 0.4873 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8923 0.2552 0.8723 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2069 0.6843 0.6922 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4632 1.9377 0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3961 2.7533 -0.2479 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0810 2.3184 -0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4356 1.6199 0.7449 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5836 -0.9703 -0.1767 N 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6
2 11 1 0
2 3 1 0
3 10 1 6
4 3 1 0
4 5 2 0
6 5 1 0
7 6 2 0
8 9 2 0
8 7 1 0
9 4 1 0
M END
| 4,786 | 1.347342 | 0.844751 | 1.984348 | -6.057254 | -0.127894 | 5.929361 | -13,081.777157 |
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