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
|
|---|---|---|---|---|---|---|---|---|---|---|
2,231 | O=c1nc[nH]c2c1ncn2[C@H]1CC[C@@H](CO)O1 | RDKit 3D
17 19 0 0 1 0 0 0 0 0999 V2000
0.3296 -0.7221 1.3286 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9193 -0.6300 0.4426 C 0 0 0 0 0 0 0 0 0 0 0 0
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12 13 1 0
12 8 1 0
14 13 1 0
15 14 2 0
16 15 1 0
16 11 1 0
17 16 2 0
M END
| 3,043 | 7.912945 | -0.379734 | 11.907625 | -5.66541 | -0.307489 | 5.357922 | -22,665.580767 |
2,232 | C[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)C[C@@H]1O | RDKit 3D
17 19 0 0 1 0 0 0 0 0999 V2000
1.0106 -0.4218 0.3062 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4962 -0.1380 0.2057 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9754 1.2521 0.6542 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4741 0.9845 0.8852 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5052 -0.4963 1.3424 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2046 -1.0157 1.1244 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5324 -1.3012 0.6772 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3634 -2.2097 1.3105 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1567 -2.8723 0.5074 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8250 -2.3888 -0.7466 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8162 -1.4223 -0.6740 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.7612 -2.0698 -3.0985 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2997 -2.6985 -2.0382 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2985 -3.5932 -2.2450 N 0 0 0 0 0 0 0 0 0 0 0 0
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10 9 1 0
11 7 1 0
12 11 1 0
13 12 2 0
14 13 1 0
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15 10 1 0
16 15 1 0
M END
| 3,044 | 0.535717 | -0.964262 | 0.994555 | -6.005553 | -0.565997 | 5.439556 | -22,125.715066 |
2,233 | O=C(NO)c1ccc(O)c(O)c1 | RDKit 3D
12 12 0 0 0 0 0 0 0 0999 V2000
-1.3429 -0.0260 -0.2069 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7301 1.2261 -0.1874 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6571 1.3184 -0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4496 0.1551 -0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.3621 2.4962 -0.1002 O 0 0 0 0 0 0 0 0 0 0 0 0
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2 3 1 0
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3 4 2 0
4 11 1 0
5 4 1 0
6 5 2 0
7 6 1 0
7 9 1 0
8 7 2 0
9 10 1 0
M END
| 3,045 | 1.134361 | 5.027046 | 1.197626 | -6.100793 | -1.129272 | 4.97152 | -17,049.088946 |
2,234 | ClC1=C(Cl)[C@]2(Cl)[C@H]3[C@@H]4C[C@@H]([C@@H]5O[C@H]45)[C@H]3[C@@]1(Cl)C2(Cl)Cl | RDKit 3D
19 23 0 0 1 0 0 0 0 0999 V2000
-2.3226 -0.3528 -0.7627 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5903 -1.5434 -0.0468 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1428 -0.9627 -0.1769 C 0 0 1 0 0 0 0 0 0 0 0 0
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-1.8841 0.6992 0.3178 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4961 0.0038 1.5451 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3073 -1.4436 1.3088 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6259 -0.7713 2.3596 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.0009 0.8192 -0.2698 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1729 -0.4931 -0.4795 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2518 -1.2469 0.5161 C 0 0 1 0 0 0 0 0 0 0 0 0
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3.1017 -1.2614 -1.6982 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.6561 2.1320 -1.1561 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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2 1 1 6
5 1 1 6
2 7 1 0
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7 8 1 1
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9 13 1 0
10 9 1 0
11 10 2 0
11 12 1 0
12 16 1 1
12 13 1 0
13 15 1 0
13 14 1 0
17 11 1 0
18 10 1 0
M END
| 3,048 | -4.890339 | -0.119845 | -3.245127 | -6.696722 | -0.949677 | 5.747045 | -89,751.560533 |
2,237 | CCOC(=O)OC(=O)OCC | RDKit 3D
11 10 0 0 0 0 0 0 0 0999 V2000
3.2825 1.3096 -0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4150 0.1159 -1.0555 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7789 -1.0861 -0.3237 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0793 -1.2378 -0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9797 -0.5024 -0.3815 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2177 -2.4614 0.5388 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2788 -2.6404 1.3988 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7839 -1.7839 2.0731 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5720 -3.9394 1.3674 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5984 -4.3744 2.2999 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0143 -4.6442 3.6767 C 0 0 0 0 0 0 0 0 0 0 0 0
2 3 1 0
2 1 1 0
3 4 1 0
4 6 1 0
5 4 2 0
6 7 1 0
7 8 2 0
9 7 1 0
9 10 1 0
10 11 1 0
M END
| 3,051 | -1.076657 | -0.977197 | 0.108755 | -7.991984 | 0.09524 | 8.087224 | -16,620.909939 |
2,238 | CCN(CC)C(=O)N1CCN(C)CC1 | RDKit 3D
14 14 0 0 0 0 0 0 0 0999 V2000
6.1790 -2.5601 2.3164 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0042 -1.7252 1.0438 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6363 -1.7253 0.5077 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6528 -0.9096 1.2362 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8025 0.6044 1.0439 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3714 -1.9007 -0.8481 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4512 -1.3011 -1.4069 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2121 -2.7750 -1.5433 N 0 0 0 0 0 0 0 0 0 0 0 0
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4.5754 -5.1744 -1.5474 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4297 -5.1915 -3.0024 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0975 -3.8472 -3.4889 C 0 0 0 0 0 0 0 0 0 0 0 0
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6 3 1 0
7 6 2 0
8 9 1 0
8 6 1 0
10 9 1 0
11 10 1 0
12 13 1 0
12 11 1 0
13 8 1 0
14 11 1 0
M END
| 3,052 | 2.714521 | -1.184429 | 1.529789 | -5.172884 | 1.229955 | 6.402839 | -17,229.991656 |
2,242 | CC(=O)OCC(=O)[C@@]1(OC(C)=O)[C@@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]21C | RDKit 3D
35 38 0 0 1 0 0 0 0 0999 V2000
2.0439 -1.4473 -0.7370 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.3266 -0.8069 1.4202 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.1142 -0.6356 3.8780 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3955 -0.6613 4.7022 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6634 0.6994 5.2837 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7627 0.8848 6.6095 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9834 2.2120 7.2119 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0728 2.3692 8.4273 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0953 3.3365 6.2631 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9968 3.1646 4.9380 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8000 1.8235 4.2627 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4731 1.8496 3.4002 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3375 3.0010 2.3408 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7728 2.5253 0.9968 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4892 1.6802 1.1124 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0492 0.9438 -0.2332 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2069 0.5608 -1.1740 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.0047 0.6317 -2.6933 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1757 0.1972 -3.3757 O 0 0 0 0 0 0 0 0 0 0 0 0
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6.7025 -1.4537 -4.0855 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9792 1.6141 -0.9657 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1453 2.8428 -1.5086 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2011 3.4392 -1.5404 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8417 3.3537 -2.0727 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3336 2.5727 1.6215 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5911 3.6457 2.0897 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4445 2.1359 4.3417 F 0 0 0 0 0 0 0 0 0 0 0 0
8.0717 1.5385 3.4001 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2529 -1.6144 5.7115 F 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6
2 3 1 0
4 3 1 6
4 5 1 0
5 15 1 0
5 6 1 1
6 7 1 0
7 8 1 0
7 35 1 1
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12 10 1 0
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14 34 1 6
14 13 1 0
14 8 1 0
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16 15 1 0
17 18 1 0
17 16 1 0
18 31 1 1
18 4 1 0
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19 2 1 0
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20 21 2 0
22 20 1 0
23 22 1 0
24 23 1 0
24 25 2 0
26 24 1 0
19 27 1 6
28 27 1 0
29 28 2 0
30 28 1 0
16 32 1 6
M END
| 3,056 | -3.584003 | 1.279067 | -9.083898 | -6.155215 | -1.352406 | 4.802809 | -47,246.171536 |
2,243 | CCCCC(=O)OCC(=O)[C@H]1[C@@H](C)C[C@@H]2[C@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@H](O)C[C@@]21C | RDKit 3D
34 37 0 0 1 0 0 0 0 0999 V2000
4.9088 -4.6200 -2.0565 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0816 -3.0978 -2.0594 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3939 -2.4258 -3.2554 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5319 -0.8997 -3.2742 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9344 -0.4189 -3.5784 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8206 -1.0735 -4.0843 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0875 0.8848 -3.2207 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3217 1.4726 -3.6124 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3735 1.7409 -5.1231 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3882 1.5685 -5.8118 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7377 2.1561 -5.6461 C 0 0 1 0 0 0 0 0 0 0 0 0
9.5036 0.9589 -6.3057 C 0 0 2 0 0 0 0 0 0 0 0 0
10.7022 1.6973 -6.9279 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1404 3.0197 -7.5011 C 0 0 1 0 0 0 0 0 0 0 0 0
8.8492 3.3709 -6.6491 C 0 0 2 0 0 0 0 0 0 0 0 0
9.1007 4.6666 -5.8414 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6618 5.8966 -6.6047 C 0 0 2 0 0 0 0 0 0 0 0 0
10.5427 5.5042 -7.8210 C 0 0 2 0 0 0 0 0 0 0 0 0
11.2015 4.1442 -7.5168 C 0 0 2 0 0 0 0 0 0 0 0 0
12.3847 3.8476 -8.4387 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4903 4.8919 -8.2559 C 0 0 1 0 0 0 0 0 0 0 0 0
12.9704 6.2711 -7.8848 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7615 7.1451 -7.2416 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3502 8.5320 -6.9424 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1053 9.3241 -6.3833 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9910 8.9101 -7.3716 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1653 8.0208 -7.9380 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5650 6.6194 -8.3356 C 0 0 2 0 0 0 0 0 0 0 0 0
11.5611 6.6556 -9.9052 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3549 4.4544 -7.2416 F 0 0 0 0 0 0 0 0 0 0 0 0
9.6267 5.3150 -8.8848 F 0 0 0 0 0 0 0 0 0 0 0 0
10.4778 6.6440 -5.7071 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6023 3.5456 -7.5426 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7135 0.1236 -7.3219 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
5 7 1 0
6 5 2 0
8 7 1 0
9 8 1 0
10 9 2 0
11 9 1 6
12 11 1 0
13 12 1 0
14 13 1 1
14 15 1 0
15 33 1 6
15 16 1 0
15 11 1 0
17 16 1 0
17 32 1 1
18 31 1 6
18 19 1 0
18 17 1 0
19 14 1 0
20 21 1 0
19 20 1 6
21 22 1 0
21 30 1 1
22 23 2 0
23 24 1 0
24 25 2 0
26 24 1 0
27 26 2 0
28 29 1 6
28 27 1 0
28 22 1 0
28 18 1 0
12 34 1 6
M END
| 3,058 | -3.281056 | -1.72854 | -0.169682 | -6.340253 | -1.572818 | 4.767435 | -44,254.358493 |
2,244 | O=C(O)c1cc(-c2ccc(F)cc2F)ccc1O | RDKit 3D
18 19 0 0 0 0 0 0 0 0999 V2000
-1.4148 0.0053 0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7592 1.2241 0.2088 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6305 1.2931 0.0984 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3839 0.1309 -0.1434 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6953 -1.0815 -0.2696 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6956 -1.1795 -0.1566 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3631 -2.5013 -0.2635 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5984 -2.6782 -0.9035 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2269 -3.9099 -1.0281 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5892 -5.0194 -0.4879 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3643 -4.9174 0.1612 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7702 -3.6621 0.2655 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1829 -6.2228 -0.5948 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.2248 -1.6091 -1.4462 F 0 0 0 0 0 0 0 0 0 0 0 0
2.8847 0.0669 -0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4583 -0.9810 -0.4900 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5833 1.2151 -0.1882 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2927 2.4930 0.2225 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
3 2 1 0
3 18 1 0
4 3 2 0
5 6 2 0
5 4 1 0
6 1 1 0
7 6 1 0
7 12 1 0
8 7 2 0
9 8 1 0
9 10 2 0
10 11 1 0
11 12 2 0
13 10 1 0
14 8 1 0
15 17 1 0
15 4 1 0
16 15 2 0
M END
| 3,059 | -4.296908 | 3.503121 | 1.574986 | -6.280388 | -1.395944 | 4.884444 | -25,185.651043 |
2,245 | COc1ccc2c3c1O[C@H]1[C@H](O)CC[C@@H]4[C@@H](C2)N(C)CC[C@@]341 | RDKit 3D
22 26 0 0 1 0 0 0 0 0999 V2000
0.4191 -0.0084 -0.8596 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1193 1.2270 -0.5661 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5635 1.0720 -0.5139 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2489 2.4183 -0.2754 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6221 3.2459 0.8988 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4907 2.4690 1.6144 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4966 2.0364 0.5050 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1965 3.2979 -0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6565 4.5607 -0.1149 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9387 4.4960 0.4195 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6574 5.6035 0.8268 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2029 6.8926 0.5180 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9649 6.9813 -0.1419 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1893 5.8448 -0.4210 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9775 7.9456 0.9139 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5031 9.2518 0.6411 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7436 5.2887 1.6005 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7052 3.8482 1.8455 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4330 3.5070 3.3089 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2082 1.9802 3.4286 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9835 1.4288 2.6383 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5776 3.9083 4.0539 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 7 1 0
3 4 1 0
5 4 1 6
5 6 1 0
5 18 1 0
6 21 1 6
7 6 1 0
8 9 1 0
7 8 1 6
9 10 2 0
10 11 1 0
10 5 1 0
11 17 1 0
12 11 2 0
12 15 1 0
13 12 1 0
14 13 2 0
14 9 1 0
16 15 1 0
18 17 1 1
18 19 1 0
19 20 1 0
19 22 1 1
21 20 1 0
M END
| 3,063 | -2.35886 | -1.57094 | 1.012432 | -5.107577 | 0.506132 | 5.613709 | -26,670.68667 |
2,246 | CN1C[C@H](C(=O)N[C@@]2(C)O[C@]3(O)[C@H]4CCCN4C(=O)[C@@H](Cc4ccccc4)N3C2=O)C[C@H]2c3cccc4[nH]cc(c34)C[C@@H]21 | RDKit 3D
43 50 0 0 1 0 0 0 0 0999 V2000
1.8837 1.1367 -0.8475 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0515 0.3858 -0.2294 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7867 -0.5098 -1.2600 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3005 -1.2958 -2.0479 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1190 -0.2221 -1.1139 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1631 -0.7512 -1.9906 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4280 0.1321 -1.9925 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4817 -0.3046 -2.4503 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3153 1.3962 -1.5120 N 0 0 0 0 0 0 0 0 0 0 0 0
8.4999 2.2613 -1.3957 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9408 3.5462 -0.7643 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7286 3.0603 0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1344 1.9657 -0.8444 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3642 0.8347 -0.1565 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0619 1.3029 0.1927 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0865 0.4006 0.9521 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5021 -2.2361 -1.6997 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9208 -2.5268 -0.2749 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9826 -2.9851 0.6650 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3596 -3.2525 1.9860 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6836 -3.0615 2.3851 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6253 -2.6088 1.4581 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2490 -2.3450 0.1408 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6848 -0.3778 0.9735 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6276 -1.2422 1.1187 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8703 -1.5487 0.2077 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4905 -1.8388 2.5220 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9857 -3.3053 2.5124 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4369 -4.1382 3.7091 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9429 -3.1641 4.8350 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5481 -3.8655 6.1593 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6623 -4.7679 6.6002 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0952 -5.2651 7.8014 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1611 -6.1388 7.5814 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4278 -6.2110 6.2276 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3669 -6.9130 5.4620 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3266 -6.7144 4.0827 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4021 -5.8401 3.4644 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4678 -5.1360 4.2229 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4980 -5.3524 5.6038 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1242 -2.2529 4.3624 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0291 -1.8011 2.9709 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5065 -2.6579 4.5822 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6
2 15 1 0
2 24 1 0
3 5 1 0
3 2 1 0
4 3 2 0
5 14 1 0
6 17 1 1
6 5 1 0
7 6 1 0
7 9 1 0
8 7 2 0
9 10 1 0
9 13 1 0
10 11 1 0
11 12 1 0
13 14 1 0
13 12 1 1
14 15 1 0
14 16 1 1
17 18 1 0
18 23 1 0
18 19 2 0
19 20 1 0
20 21 2 0
22 21 1 0
23 22 2 0
24 25 1 0
27 25 1 6
26 25 2 0
27 42 1 0
28 27 1 0
29 28 1 6
29 39 1 0
29 30 1 0
30 31 1 1
31 32 1 0
32 33 2 0
34 33 1 0
35 34 1 0
36 35 2 0
37 36 1 0
38 37 2 0
38 39 1 0
39 40 2 0
40 35 1 0
40 32 1 0
41 43 1 0
41 30 1 0
42 41 1 0
M END
| 3,066 | 1.913259 | 2.115846 | 5.542338 | -5.224586 | -0.223133 | 5.001453 | -52,510.127158 |
2,247 | CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@@](NC(=O)[C@H]3C=C4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12 | RDKit 3D
41 47 0 0 1 0 0 0 0 0999 V2000
2.3662 13.0462 0.5912 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6504 12.3188 0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8957 13.1911 0.3870 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8103 10.9163 0.8274 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6603 10.9179 2.3602 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1100 11.8377 3.0403 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0451 9.8493 2.9325 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8347 9.7958 4.3854 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1506 8.4347 4.5944 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4245 8.1799 3.2596 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4236 8.7187 2.2276 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8794 9.2218 0.8835 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9330 9.9198 0.1913 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2660 9.3066 -0.9797 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1802 9.6023 -1.7275 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2188 8.1881 -1.2076 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5337 8.1225 0.0623 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2079 8.5740 -2.3235 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8611 8.7068 -3.7086 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0030 7.6189 -2.3551 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8398 6.9240 -1.4947 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8829 6.4034 -0.7665 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3781 6.9978 0.1821 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3425 5.0142 -1.2177 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3804 3.9272 -0.6909 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9244 2.6219 -1.0264 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1832 2.2897 -0.3537 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0371 1.6459 1.0725 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4087 1.3730 1.6236 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9421 0.4891 2.5271 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3116 0.7237 2.6506 N 0 0 0 0 0 0 0 0 0 0 0 0
8.6787 1.7672 1.8210 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8887 2.4217 1.5573 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8525 3.4682 0.6340 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6687 3.8692 -0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4607 3.2224 0.2401 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4983 2.1724 1.1688 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1239 3.5006 -0.3267 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7348 4.7189 -0.7309 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9420 1.5527 -1.0485 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7841 10.0971 1.0138 O 0 0 0 0 0 0 0 0 0 0 0 0
2 3 1 0
2 1 1 0
4 2 1 6
4 5 1 0
5 7 1 0
5 6 2 0
7 8 1 0
8 9 1 0
10 9 1 0
11 7 1 0
11 10 1 1
12 41 1 1
12 11 1 0
13 4 1 0
13 12 1 0
14 13 1 0
15 14 2 0
16 18 1 0
16 14 1 0
16 17 1 0
17 12 1 0
19 18 1 0
20 18 1 0
16 21 1 6
21 22 1 0
22 23 2 0
24 22 1 1
24 39 1 0
24 25 1 0
26 25 1 0
26 27 1 0
27 38 1 0
27 28 1 1
28 29 1 0
29 30 2 0
30 31 1 0
32 31 1 0
33 32 2 0
34 33 1 0
35 36 1 0
35 34 2 0
36 37 2 0
37 29 1 0
37 32 1 0
38 36 1 0
39 38 2 0
40 26 1 0
M END
| 3,067 | -4.196832 | -7.415551 | 1.118781 | -5.126625 | -0.582324 | 4.544301 | -50,469.029285 |
2,248 | C[C@@H]1O[C@@H](O[C@H]2C[C@H](O)[C@@]3(CO)[C@@H]4[C@H](O)C[C@]5(C)[C@H]([C@@H]6COC(=O)C6)CC[C@]5(O)[C@H]4CC[C@]3(O)C2)[C@@H](O)[C@@H](O)[C@@H]1O | RDKit 3D
41 46 0 0 1 0 0 0 0 0999 V2000
6.3734 6.5297 -0.5235 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7123 5.9998 -1.9196 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1049 5.3468 -2.0467 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1547 3.9975 -1.3331 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0641 3.0733 -1.8926 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7147 3.7984 -1.8213 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7394 5.0794 -2.4368 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7584 3.0372 -2.4942 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3759 3.4220 -2.2619 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6384 3.2021 -3.5786 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4691 1.7188 -3.9527 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7314 0.8801 -2.8606 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7455 -0.6711 -3.1933 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3005 -1.5674 -2.0035 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0056 -1.2069 -0.6789 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9805 0.2912 -0.3787 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5987 1.0846 -1.5354 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7699 2.5690 -1.1419 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9042 0.5194 -1.7303 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4419 -3.1159 -2.2680 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4025 -3.8544 -1.3898 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8719 -3.8475 -2.2346 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3636 -4.2538 -3.6332 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0978 -3.6371 -3.7462 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3092 -2.5385 -4.8142 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9230 -1.1133 -4.4334 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4878 -1.0743 -4.2104 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0474 -4.7950 -4.1369 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3698 -4.0017 -4.7662 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1129 -4.7240 -6.1000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5054 -4.9065 -6.6925 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8131 -5.1445 -7.8320 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4311 -4.7649 -5.7008 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7791 -4.5368 -4.4346 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7901 -3.4309 -1.9060 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2944 1.4388 -2.6357 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5027 1.5733 -3.8199 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7512 1.6655 -5.2088 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3544 2.7301 -3.2324 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4034 3.3567 -1.5634 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1597 6.1349 -1.4866 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1
3 2 1 0
3 41 1 1
3 4 1 0
5 6 1 0
5 4 1 0
7 2 1 0
7 6 1 0
9 8 1 6
6 8 1 6
9 18 1 0
10 9 1 0
11 10 1 0
11 12 1 0
12 36 1 1
12 17 1 0
13 12 1 0
13 14 1 0
14 15 1 1
15 16 1 0
17 19 1 6
17 18 1 0
17 16 1 0
20 14 1 0
20 35 1 1
20 21 1 0
22 21 1 0
23 22 1 1
24 28 1 6
24 23 1 0
24 20 1 0
25 26 1 0
25 24 1 0
26 27 1 1
13 26 1 6
29 34 1 1
29 23 1 0
30 29 1 0
31 30 1 0
31 33 1 0
32 31 2 0
33 34 1 0
37 36 1 0
11 38 1 6
5 39 1 6
4 40 1 6
M END
| 3,068 | 8.359389 | 9.333754 | 5.019455 | -6.33481 | 0.846274 | 7.181085 | -55,385.874305 |
2,249 | CC(C)[C@H](C)/C=C/[C@H](C)[C@H]1CC[C@H]2/C(=C\C=C3\C[C@@H](O)CC[C@@H]3C)CCC[C@]12C | RDKit 3D
29 31 0 0 1 0 0 0 0 0999 V2000
0.0509 1.2934 0.2402 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5179 1.0837 -0.1927 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7305 -0.2856 -0.8930 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1813 -0.3307 -2.3270 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7267 0.8272 -3.1797 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4259 2.1787 -2.4974 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0103 2.2024 -1.0996 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9493 3.1212 -0.7668 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5967 3.2740 0.5289 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5974 4.1020 0.9103 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0156 4.1217 2.3727 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5308 3.9216 2.5741 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3571 4.8921 1.7136 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9598 4.8307 0.2254 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4137 5.0917 0.1054 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2133 5.3474 -1.3965 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4862 6.1297 -1.8178 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5096 6.0073 -0.6424 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9776 5.9453 -1.1362 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3142 7.2025 -1.9733 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9984 5.8319 -0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0178 4.9652 -0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1574 4.8725 0.9732 C 0 0 1 0 0 0 0 0 0 0 0 0
12.0876 5.9137 2.0996 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3638 3.4284 1.5318 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1559 2.8992 2.3191 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7739 2.4305 0.4371 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3419 3.4634 -0.3805 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1269 0.6852 -3.4226 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 1 0
5 4 1 0
6 7 1 0
7 8 2 0
7 2 1 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 1 0
13 12 1 0
14 28 1 6
14 13 1 0
15 14 1 0
15 10 1 0
15 16 1 6
17 16 1 0
18 17 1 6
18 14 1 0
19 18 1 0
19 21 1 0
19 20 1 1
21 22 2 0
22 23 1 0
23 25 1 0
23 24 1 1
25 26 1 0
27 25 1 0
5 29 1 1
M END
| 3,070 | 0.193241 | 1.045398 | 1.705902 | -5.47221 | -0.462594 | 5.009616 | -31,833.997223 |
2,250 | c1ccc2c(Cc3c[nH]c4ccccc34)c[nH]c2c1 | RDKit 3D
19 22 0 0 0 0 0 0 0 0999 V2000
0.8416 0.6043 2.4245 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8974 1.8319 1.7329 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2394 2.0051 0.5208 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4806 0.9174 0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5519 -0.3311 0.6943 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1272 -0.4737 1.9174 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3769 -1.2070 -0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7600 -0.4782 -1.2020 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2273 0.7975 -1.1383 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7868 -2.6252 0.2075 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6539 -3.6106 0.3561 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3936 -4.3800 1.4619 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6975 -5.1987 1.2287 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1693 -4.9688 -0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2385 -5.5502 -0.7369 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4741 -5.1191 -2.0371 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6654 -4.1311 -2.6357 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6064 -3.5549 -1.9458 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3394 -3.9700 -0.6290 C 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 10 1 0
7 5 1 0
8 9 1 0
8 7 2 0
9 4 1 0
10 11 1 0
11 12 2 0
13 12 1 0
14 13 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
19 11 1 0
M END
| 3,071 | -0.777402 | -0.221802 | 0.077871 | -5.194653 | -0.029933 | 5.164721 | -20,837.177209 |
2,251 | CC(C)OP(C)(=O)OC(C)C | RDKit 3D
11 10 0 0 0 0 0 0 0 0999 V2000
2.4886 -1.0635 -1.5951 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7644 -0.3217 -0.2931 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5162 0.2544 0.3622 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3523 -1.2719 0.6471 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8682 -1.0754 1.1655 P 0 0 0 0 0 0 0 0 0 0 0 0
5.2195 0.2670 1.7055 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9846 -2.4612 2.3282 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7319 -1.5405 -0.1325 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0245 -0.9860 -0.5234 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8622 0.4227 -1.0879 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0481 -1.0715 0.6066 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 2 0
5 7 1 0
8 5 1 0
9 8 1 0
9 11 1 0
10 9 1 0
M END
| 3,073 | 0.323375 | -1.41186 | -1.474247 | -7.235507 | 1.885749 | 9.121256 | -22,968.971341 |
2,252 | COc1cc(C(=O)OCCCN2CCCN(CCCOC(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC | RDKit 3D
43 45 0 0 0 0 0 0 0 0999 V2000
-0.5922 2.3882 1.1481 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4854 2.5951 2.0501 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4905 3.4298 1.6615 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5233 4.1267 0.4522 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6087 4.9623 0.1665 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6639 5.1136 1.0737 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6297 4.4167 2.2850 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5492 3.5637 2.5807 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5656 2.8291 3.7342 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8100 3.3844 4.8129 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5915 4.4903 3.2478 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7251 5.3049 2.9941 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5883 5.6750 -1.1400 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6948 5.5760 -1.9611 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6798 6.4600 -1.3199 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7499 7.1890 -2.5640 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3722 6.3431 -3.6720 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4984 7.1445 -4.9754 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3023 6.4695 -5.9994 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6188 5.2868 -6.5257 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4249 4.4684 -7.5426 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6269 5.1708 -8.8996 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7460 6.1192 -8.9974 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9885 6.9324 -7.8003 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7394 7.4042 -7.0452 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9994 5.5205 -9.4638 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9920 5.1281 -10.9478 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6419 6.3050 -11.8540 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7805 5.9526 -13.2502 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7176 5.3458 -13.8293 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6845 5.0938 -13.2356 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9564 5.0282 -15.2652 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1696 5.3283 -15.8954 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3401 5.0010 -17.2438 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3027 4.3676 -17.9547 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0828 4.0857 -17.3098 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9124 4.4115 -15.9632 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1358 3.4923 -18.0909 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8926 3.1614 -17.4897 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5113 3.9801 -19.2499 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9839 4.8674 -20.2384 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4701 5.2494 -17.9642 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5662 5.8514 -17.2945 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
3 2 1 0
3 8 2 0
4 3 1 0
5 4 2 0
5 6 1 0
6 7 2 0
7 8 1 0
7 11 1 0
8 9 1 0
9 10 1 0
12 11 1 0
13 5 1 0
14 13 2 0
15 13 1 0
16 15 1 0
17 16 1 0
18 17 1 0
19 18 1 0
20 19 1 0
21 20 1 0
22 21 1 0
23 22 1 0
23 24 1 0
24 25 1 0
25 19 1 0
26 23 1 0
27 26 1 0
28 27 1 0
29 28 1 0
30 29 1 0
30 31 2 0
32 30 1 0
33 32 2 0
34 33 1 0
35 36 1 0
35 34 2 0
36 37 2 0
37 32 1 0
38 39 1 0
38 36 1 0
40 35 1 0
41 40 1 0
42 43 1 0
42 34 1 0
M END
| 3,074 | 1.000272 | 2.950741 | 1.182692 | -5.442277 | -1.042196 | 4.400081 | -56,312.657808 |
2,253 | COc1ccc([C@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@H]2OC(C)=O)cc1 | RDKit 3D
29 31 0 0 1 0 0 0 0 0999 V2000
0.8859 0.1803 -0.4704 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1276 -0.5278 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2329 -1.1532 1.0369 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1369 -0.3664 -0.8947 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4419 -0.8209 -0.5025 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8869 -1.9203 -1.4693 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5569 -2.5419 -0.8987 S 0 0 0 0 0 0 0 0 0 0 0 0
7.5664 -1.3129 -1.6913 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4657 -1.7281 -2.6832 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2428 -0.8105 -3.3832 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0815 0.5515 -3.1277 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1808 0.9756 -2.1557 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4364 0.0566 -1.3942 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6322 0.5724 -0.3253 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2583 0.4509 -0.1557 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6432 1.3041 0.4710 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2504 1.6260 0.5235 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2344 1.2465 2.0142 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9791 2.2283 2.8024 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4919 2.3215 4.1732 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4173 1.9959 2.7773 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8086 -1.6425 -2.9528 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7946 -2.7272 -3.8477 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7230 -2.5343 -5.2181 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6601 -1.2332 -5.7423 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6658 -0.1415 -4.8700 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7406 -0.3557 -3.4899 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5896 -1.1452 -7.1022 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5172 0.1449 -7.6877 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
5 4 1 6
4 2 1 0
5 15 1 0
6 7 1 0
6 5 1 0
8 13 2 0
8 7 1 0
9 8 1 0
10 11 1 0
10 9 2 0
11 12 2 0
12 13 1 0
13 14 1 0
14 15 1 0
14 17 1 0
15 16 2 0
17 18 1 0
18 19 1 0
19 20 1 0
21 19 1 0
6 22 1 6
23 22 2 0
24 23 1 0
25 24 2 0
25 26 1 0
26 27 2 0
27 22 1 0
28 25 1 0
29 28 1 0
M END
| 3,076 | 1.901825 | 1.606502 | -3.964966 | -5.689901 | -0.751034 | 4.938866 | -45,240.704536 |
2,255 | COc1ccc2c(=O)c(C)c(-c3ccccc3)oc2c1CN(C)C | RDKit 3D
24 26 0 0 0 0 0 0 0 0999 V2000
0.4855 -0.5311 -0.1452 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9907 -0.4669 -0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7161 0.6878 -0.1624 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0849 0.6991 -0.0849 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7996 -0.4546 0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1542 -1.6965 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6884 -1.7649 -0.1032 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0801 -2.8383 -0.1277 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9419 -2.8506 0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3175 -2.7623 0.2392 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9397 -1.4961 0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1897 -0.3125 0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8264 1.0605 0.1714 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5956 1.8092 1.4182 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2329 1.1825 2.5707 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0371 3.1900 1.2670 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2871 -1.3345 0.4039 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1141 -2.4856 0.4995 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2172 2.0800 -0.2075 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8846 3.0690 0.5389 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4378 4.3878 0.5165 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3328 4.7455 -0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6793 3.7751 -1.0207 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1172 2.4514 -0.9967 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
2 7 1 0
3 2 2 0
3 4 1 0
4 5 1 0
5 12 1 0
6 5 2 0
6 9 1 0
7 6 1 0
8 7 2 0
9 10 2 0
10 11 1 0
11 17 1 0
12 13 1 0
12 11 2 0
13 14 1 0
14 15 1 0
16 14 1 0
17 18 1 0
19 3 1 0
19 20 2 0
21 20 1 0
22 21 2 0
23 24 2 0
23 22 1 0
24 19 1 0
M END
| 3,078 | 3.404472 | 2.152402 | 0.22655 | -5.755208 | -1.450367 | 4.304841 | -28,713.04766 |
2,256 | Cc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(C)CC3 | RDKit 3D
19 22 0 0 1 0 0 0 0 0999 V2000
1.6846 1.6458 -0.5365 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9805 1.2515 0.1343 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8966 0.4123 -0.5033 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1001 0.0041 0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3796 0.4418 1.4025 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6481 0.0319 2.1256 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4025 -1.1377 1.4582 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4703 -0.9309 -0.0597 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0317 -0.9725 -0.6434 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0842 -0.6556 -2.1768 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4977 -0.7655 -2.7661 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4713 0.2175 -2.0784 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2277 0.3115 -0.5456 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5173 -2.4139 -0.3809 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5630 -2.7737 1.1098 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8720 -2.4931 1.7046 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9422 -2.9147 3.0918 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4673 1.2922 2.0435 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2903 1.6982 1.4257 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 19 2 0
3 4 2 0
3 2 1 0
4 5 1 0
5 18 2 0
5 6 1 0
7 16 1 0
7 6 1 1
8 7 1 0
9 10 1 6
9 14 1 0
9 8 1 0
9 4 1 0
11 10 1 0
11 12 1 0
12 13 1 0
8 13 1 1
14 15 1 0
15 16 1 0
16 17 1 0
19 18 1 0
M END
| 3,079 | -0.187404 | 0.185787 | 0.024527 | -5.341595 | 0.165989 | 5.507584 | -20,564.463304 |
2,257 | OC[C@H](S)CS | RDKit 3D
6 5 0 0 1 0 0 0 0 0999 V2000
1.0363 0.0549 0.1527 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3757 -0.9086 -0.8515 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7799 -2.3660 -0.5947 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3409 -3.5617 -1.9184 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.4638 -0.6710 -0.8818 S 0 0 0 0 0 0 0 0 0 0 0 0
0.5942 -0.1289 1.4878 O 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0
2 3 1 0
2 1 1 0
4 3 1 0
2 5 1 1
M END
| 3,080 | -0.097002 | 1.504954 | 0.822341 | -6.473589 | 0.277556 | 6.751145 | -26,958.749965 |
2,258 | CC1(C)OC(=O)NC1=O | RDKit 3D
9 9 0 0 0 0 0 0 0 0999 V2000
1.1796 0.0371 0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6757 0.1120 -0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3361 1.2589 0.7234 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1134 2.4446 0.6183 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2346 0.6371 1.5652 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2372 -0.7566 1.4306 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9153 -1.5405 2.0369 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3249 -1.0810 0.4795 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9837 0.2145 -1.5482 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
2 8 1 0
2 3 1 0
3 5 1 0
4 3 2 0
6 5 1 0
6 7 2 0
8 6 1 0
9 2 1 0
M END
| 3,081 | -1.234562 | 0.990018 | -1.151776 | -7.499458 | -0.606814 | 6.892644 | -12,931.197935 |
2,259 | CNC(=O)CS[PH]([S])(OC)OC | RDKit 3D
12 11 0 0 0 0 0 0 0 0999 V2000
5.0441 -3.0466 0.4353 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7050 -1.7022 0.8713 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6148 -0.8600 1.4404 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7684 -1.1856 1.6868 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0657 0.5493 1.6950 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7753 1.3596 3.1722 S 0 0 0 0 0 0 0 0 0 0 0 0
7.3173 2.6056 2.3424 P 0 0 0 0 0 0 0 0 0 0 0 0
7.2918 2.8494 0.4177 S 0 0 0 0 0 1 0 0 0 0 0 0
7.1490 3.9868 3.1572 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2893 4.0663 4.5889 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6841 2.0595 3.0148 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3097 0.8494 2.5260 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
3 5 1 0
5 6 1 0
7 11 1 0
7 9 1 0
7 6 1 0
8 7 1 0
9 10 1 0
12 11 1 0
M RAD 1 8 2
M END
| 3,082 | -2.784656 | -2.885453 | 1.309736 | -6.462704 | -0.378238 | 6.084466 | -43,972.891509 |
2,260 | COc1cc([C@@H](CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)c([N+](=O)[O-])cc1OC | RDKit 3D
33 33 0 0 1 0 0 0 0 0999 V2000
3.2368 3.8920 -7.9507 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3031 4.2381 -6.5533 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6982 3.3868 -5.6818 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3148 3.0910 -5.7355 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7863 2.2271 -4.7879 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6056 1.6417 -3.8115 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9876 1.9150 -3.7325 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4770 2.8300 -4.6734 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9714 1.2947 -2.7222 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4083 -0.1431 -3.1303 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4294 -0.3042 -4.1721 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4069 -1.3371 -3.9305 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9029 -2.7764 -3.9862 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8084 -3.1396 -4.3824 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8213 -3.6457 -3.5371 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1551 0.0813 -5.5524 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8295 -0.3290 -6.2349 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3554 0.3734 -7.1027 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2469 -1.4758 -5.8739 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0719 2.2385 -2.4470 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4139 1.7473 -2.1899 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3551 1.7239 -3.3877 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3529 1.0350 -3.4469 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0403 2.6275 -4.3464 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6575 3.3327 -1.5962 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4616 2.9519 -0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7319 1.8769 0.3633 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9609 3.9854 0.5891 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8995 0.7622 -2.8729 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3308 0.8283 -2.8335 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5551 -0.0035 -2.1554 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5919 3.7037 -6.7103 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7942 3.3978 -6.8086 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 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 29 1 0
7 9 1 0
8 7 1 0
9 20 1 0
9 10 1 6
11 12 1 0
11 10 1 0
13 12 1 0
13 15 1 0
14 13 2 0
16 11 1 0
17 19 1 0
17 16 1 0
18 17 2 0
20 21 1 0
20 25 1 0
22 21 1 0
23 22 2 0
24 22 1 0
25 26 1 0
26 27 2 0
26 28 1 0
29 30 1 0
29 31 2 0
32 4 1 0
33 32 1 0
M CHG 2 29 1 30 -1
M END
| 3,084 | 3.160184 | 1.31565 | -0.230903 | -5.997389 | -2.138815 | 3.858574 | -48,071.185857 |
2,262 | COc1cc2[nH]c3c(c2cc1OC)CCN1C[C@@H]2[C@@H](C)OC=C(C(=O)OCCN(C)C)[C@@H]2C[C@@H]31 | RDKit 3D
34 38 0 0 1 0 0 0 0 0999 V2000
-0.4854 2.3667 -2.5440 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3347 1.3191 -1.8055 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8350 1.6530 -1.6954 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0810 2.8944 -0.8294 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5886 2.7349 0.5450 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0817 3.8496 1.3655 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5047 3.8449 2.7848 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7592 2.4994 3.3870 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9409 1.4059 2.5815 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8082 1.3619 1.0898 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9626 0.6297 0.3818 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6952 0.4763 -1.1446 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1061 -0.8554 -1.5570 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9434 -0.9419 -2.2416 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1212 0.0763 -2.5277 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9327 -2.0558 -1.3520 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0522 -2.0354 -0.8648 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3247 -3.2070 -1.7549 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0866 -4.4239 -1.6184 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0344 -4.6159 -2.8051 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6993 -5.9164 -2.7471 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8521 -7.0001 -3.2291 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9807 -5.9105 -3.4418 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1512 0.2841 3.3691 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1317 0.6612 4.7002 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3201 -0.1075 5.8578 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2434 0.5361 7.0871 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9825 1.9417 7.1602 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8031 2.6877 6.0052 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8785 2.0515 4.7484 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9315 2.4450 8.4331 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6732 3.8269 8.5788 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4008 -0.0808 8.2964 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6606 -1.4706 8.2997 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6
2 3 1 0
3 12 1 0
3 4 1 1
5 4 1 0
5 10 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 30 1 0
9 24 1 0
9 8 2 0
10 9 1 0
10 11 1 6
12 11 1 1
13 16 1 0
13 12 1 0
14 13 2 0
15 14 1 0
15 2 1 0
16 17 2 0
18 19 1 0
18 16 1 0
20 21 1 0
20 19 1 0
22 21 1 0
23 21 1 0
24 25 1 0
25 30 2 0
25 26 1 0
26 27 2 0
27 28 1 0
27 33 1 0
28 31 1 0
29 28 2 0
30 29 1 0
31 32 1 0
33 34 1 0
M END
| 3,088 | -0.606991 | -0.469243 | -2.720213 | -4.726618 | -0.639468 | 4.08715 | -42,236.642996 |
2,263 | Cc1ncc([N+](=O)[O-])n1C | RDKit 3D
10 10 0 0 0 0 0 0 0 0999 V2000
0.9299 0.0547 -0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4234 0.0260 -0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1843 1.1179 -0.1013 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4675 0.6833 -0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4905 -0.6914 0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1668 -1.1153 0.0822 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6525 -2.4807 0.1861 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6179 -1.5475 0.1670 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7282 -1.0099 0.1462 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4258 -2.7690 0.2621 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 6 1 0
3 4 1 0
3 2 2 0
4 5 2 0
5 6 1 0
5 8 1 0
6 7 1 0
8 10 1 0
9 8 2 0
M CHG 2 8 1 10 -1
M END
| 3,090 | -4.796827 | -0.854226 | -0.02343 | -6.938903 | -2.26943 | 4.669474 | -13,860.102308 |
2,266 | CCCCCCCC(=O)OCCOC(=O)CCCCCCC | RDKit 3D
22 21 0 0 0 0 0 0 0 0999 V2000
15.7265 15.0416 -6.1247 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8006 13.5189 -6.2915 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6100 12.7501 -5.6936 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4922 12.8468 -4.1632 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3362 12.0221 -3.5510 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7035 10.6121 -3.0570 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2076 9.6466 -4.1514 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4576 8.2695 -3.5771 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5251 7.8619 -3.1696 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3105 7.5452 -3.5317 O 0 0 0 0 0 0 0 0 0 0 0 0
13.4045 6.2306 -2.9488 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3573 6.2731 -1.4299 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1515 6.8929 -0.9412 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0430 6.1098 -0.9009 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0337 4.9442 -1.2365 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8417 6.8983 -0.4285 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2835 7.8044 -1.5464 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0723 8.6245 -1.0781 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4747 9.5697 -2.1445 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3457 8.9870 -3.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7246 7.8178 -3.9334 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5727 7.3910 -4.8502 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 1 0
5 6 1 0
7 8 1 0
7 6 1 0
8 10 1 0
8 9 2 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 16 1 0
15 14 2 0
17 18 1 0
17 16 1 0
19 18 1 0
20 19 1 0
21 20 1 0
22 21 1 0
M END
| 3,093 | -1.459606 | 2.348891 | -0.188963 | -7.268161 | 0.228576 | 7.496737 | -27,410.969972 |
2,268 | COc1cccc2c(-c3ccc4c(c3O)[C@H](C)N[C@@H](C)C4)c(C)cc(OC)c12 | RDKit 3D
28 31 0 0 1 0 0 0 0 0999 V2000
0.6629 1.5908 -0.2745 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1181 1.9660 0.0032 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7234 1.1414 1.1494 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2297 1.2902 1.2631 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9855 1.7848 0.1877 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2978 2.2758 -1.0909 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9030 1.8330 -1.2342 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3676 3.8116 -1.2279 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3889 1.8379 0.3095 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0524 1.4332 1.4800 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2649 0.9675 2.5409 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8797 0.8922 2.4368 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5428 1.5019 1.5991 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3269 0.2995 1.5356 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7033 -0.9560 1.2930 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4357 -2.1162 1.2097 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8325 -2.0819 1.3743 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4847 -0.8886 1.6117 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7597 0.3458 1.6945 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3625 1.6339 1.8950 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5785 2.7693 1.9318 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1714 2.7219 1.7869 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4015 4.0222 1.8279 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7177 1.6710 2.0501 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3506 2.9311 2.1904 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8597 -0.9418 1.7062 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3619 -1.0889 3.0301 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1862 2.2974 -0.7123 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6
2 3 1 0
3 4 1 0
4 12 2 0
5 9 2 0
5 4 1 0
6 5 1 0
7 6 1 0
7 2 1 0
6 8 1 1
9 10 1 0
10 13 1 0
10 11 2 0
12 11 1 0
13 22 2 0
14 13 1 0
14 19 1 0
15 14 2 0
16 15 1 0
16 17 2 0
17 18 1 0
18 19 2 0
18 26 1 0
19 20 1 0
20 21 2 0
20 24 1 0
22 23 1 0
22 21 1 0
24 25 1 0
26 27 1 0
28 9 1 0
M END
| 3,095 | -1.441593 | 1.157688 | 0.816301 | -5.009616 | -0.552391 | 4.457225 | -32,958.977845 |
2,269 | COc1cccc(C(=O)c2ccccc2O)c1O | RDKit 3D
18 19 0 0 0 0 0 0 0 0999 V2000
3.4946 -0.6013 1.2756 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5721 -0.0022 0.3596 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1181 0.6537 -0.7145 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9004 2.0186 -0.8452 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3860 2.7303 -1.9526 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0879 2.0623 -2.9392 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3165 0.6717 -2.8525 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8367 -0.0406 -1.7174 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0307 -1.3589 -1.5549 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0617 -0.0605 -3.8868 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4037 -1.2455 -3.7181 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5092 0.6052 -5.1579 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8668 0.5183 -5.4954 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3600 1.0692 -6.6753 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4770 1.6932 -7.5585 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1170 1.7577 -7.2631 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6273 1.2140 -6.0701 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2959 1.2231 -5.7664 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 2 0
5 4 1 0
6 7 1 0
6 5 2 0
7 8 2 0
8 9 1 0
8 3 1 0
10 11 2 0
10 7 1 0
12 10 1 0
13 12 2 0
14 13 1 0
15 16 1 0
15 14 2 0
16 17 2 0
17 18 1 0
17 12 1 0
M END
| 3,097 | 0.853905 | 3.364536 | -2.515247 | -5.823236 | -1.757855 | 4.065381 | -22,900.813611 |
2,272 | CN1CCC(OC(c2ccccc2)c2ccccc2)CC1 | RDKit 3D
21 23 0 0 0 0 0 0 0 0999 V2000
1.7770 -3.3195 -1.2981 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0113 -1.8825 -1.3422 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1074 -1.4312 -0.4791 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5122 -1.7477 -1.0312 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6884 -1.2061 -2.4551 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5246 -1.6650 -3.3523 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1654 -1.3455 -2.6975 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7210 0.2290 -2.3612 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4317 0.8877 -3.4042 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0045 2.3539 -3.4302 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0982 2.8717 -2.5004 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7195 4.2159 -2.5554 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2370 5.0555 -3.5408 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1420 4.5432 -4.4740 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5236 3.2044 -4.4160 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9414 0.7311 -3.2279 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7440 0.2579 -4.2700 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1263 0.1292 -4.1048 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7160 0.4663 -2.8875 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9189 0.9328 -1.8371 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5429 1.0655 -2.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
2 3 1 0
4 3 1 0
5 8 1 0
5 4 1 0
6 7 1 0
6 5 1 0
7 2 1 0
9 16 1 0
9 8 1 0
10 9 1 0
10 11 2 0
12 11 1 0
13 12 2 0
14 15 2 0
14 13 1 0
15 10 1 0
16 21 2 0
17 18 2 0
17 16 1 0
18 19 1 0
19 20 2 0
21 20 1 0
M END
| 3,103 | 1.202848 | -1.080086 | -0.761295 | -5.317105 | -0.195922 | 5.121183 | -23,614.920198 |
2,275 | CC[C@@H](C)[C@H](N)C(=O)N1CCC[C@@H]1C(=O)N[C@H](C(=O)O)[C@@H](C)CC | RDKit 3D
24 24 0 0 1 0 0 0 0 0999 V2000
6.7374 1.1441 3.1886 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0340 1.7244 1.8011 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0233 1.3455 0.6991 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2319 2.2202 -0.5476 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1011 -0.1777 0.3589 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9038 -0.5868 -0.5195 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0126 -0.5792 -1.7580 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7333 -0.9303 0.0781 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4626 -0.9863 1.5309 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9902 -1.4196 1.6129 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3812 -0.9020 0.3001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5006 -1.1313 -0.7213 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4490 -2.5517 -1.3334 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6098 -3.3904 -0.9625 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3699 -2.7992 -2.2814 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4315 -4.0520 -3.0490 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1563 -3.8176 -4.3947 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6299 -3.3982 -4.2393 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9830 -5.0419 -5.3204 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3775 -4.7817 -6.7788 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0047 -5.2052 -2.1802 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0127 -5.8246 -2.4354 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2673 -5.4981 -1.0978 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3773 -0.4962 -0.2790 N 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
3 4 1 6
5 3 1 0
6 8 1 0
6 5 1 0
7 6 2 0
8 9 1 0
9 10 1 0
11 10 1 0
12 8 1 0
12 11 1 0
13 14 2 0
12 13 1 1
15 13 1 0
16 15 1 1
16 21 1 0
17 18 1 1
17 16 1 0
19 17 1 0
20 19 1 0
21 23 1 0
22 21 2 0
5 24 1 6
M END
| 3,107 | -2.116494 | 4.792785 | 1.630869 | -6.694001 | -0.331979 | 6.362022 | -30,794.886801 |
2,276 | [O]N1C=CC=C[C@@H]1SS[C@H]1C=CC=CN1[O] | RDKit 3D
16 17 0 0 1 0 0 0 0 0999 V2000
-0.7710 0.0796 1.6936 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6217 -0.3581 0.6750 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1124 -0.7049 -0.5594 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2311 -0.6379 -0.8395 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0944 -0.2048 0.1639 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5894 0.1456 1.4159 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8027 -0.0300 -0.2458 S 0 0 0 0 0 0 0 0 0 0 0 0
3.6759 -1.9450 0.0673 S 0 0 0 0 0 0 0 0 0 0 0 0
3.3553 -2.8687 -1.4026 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2958 -2.9897 -2.4254 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0593 -3.7895 -3.5374 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8389 -4.4672 -3.6028 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9140 -4.3393 -2.5872 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1454 -3.5537 -1.4840 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2575 -3.4651 -0.5838 O 0 0 0 0 0 1 0 0 0 0 0 0
0.6469 -0.9784 -1.9873 O 0 0 0 0 0 1 0 0 0 0 0 0
2 1 1 0
3 2 2 0
4 3 1 0
4 5 1 0
5 7 1 6
5 6 1 0
6 1 2 0
7 8 1 0
9 8 1 1
10 9 1 0
11 10 2 0
12 11 1 0
12 13 2 0
13 14 1 0
14 9 1 0
14 15 1 0
16 4 1 0
M RAD 2 15 2 16 2
M END
| 3,109 | -1.04317 | -0.577219 | -0.542441 | -5.823236 | -2.119767 | 3.70347 | -39,240.702155 |
2,278 | Cc1c(N(C)CS(=O)(=O)O)c(=O)n(-c2ccccc2)n1C | RDKit 3D
21 22 0 0 0 0 0 0 0 0999 V2000
1.2515 -1.8084 1.0255 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6388 -1.4370 0.6201 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2068 -0.1917 0.5912 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5599 -0.3350 0.0717 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4516 0.5117 -0.0967 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7068 -1.6963 -0.2036 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5501 -2.3936 0.2043 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1248 -3.4688 -0.7018 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9487 -2.3837 -0.3160 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2119 -3.5146 0.4665 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4333 -4.1742 0.3324 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3978 -3.6989 -0.5574 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1326 -2.5598 -1.3203 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9078 -1.9030 -1.2146 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6276 0.9891 1.1085 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2327 1.5083 2.3446 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0387 1.9321 0.2074 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1370 3.2078 -0.5881 S 0 0 0 0 0 0 0 0 0 0 0 0
2.2958 3.9735 -1.5040 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9084 3.8741 0.4653 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1252 2.3228 -1.5124 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 2 0
3 15 1 0
4 3 1 0
5 4 2 0
6 4 1 0
6 7 1 0
7 2 1 0
8 7 1 0
9 6 1 0
9 10 2 0
11 10 1 0
12 11 2 0
13 14 2 0
13 12 1 0
14 9 1 0
15 16 1 0
17 15 1 0
18 17 1 0
18 20 2 0
19 18 2 0
21 18 1 0
M END
| 3,111 | -1.895767 | -10.888171 | 2.173381 | -6.174263 | -1.262608 | 4.911655 | -37,248.860599 |
2,280 | CC(C)N(CC[C@@](C(N)=O)(c1ccccc1)c1ccccn1)C(C)C | RDKit 3D
25 26 0 0 1 0 0 0 0 0999 V2000
3.1968 1.1289 -0.3216 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8620 0.3676 -0.3396 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6796 1.3476 -0.5188 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9012 -0.7955 -1.2476 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3216 -0.5486 -2.6349 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2238 -0.1017 -3.6279 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6948 0.1210 -5.1059 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7425 1.2431 -5.2441 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7386 2.3432 -4.3723 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6155 3.4162 -4.5463 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5159 3.4254 -5.6100 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5254 2.3486 -6.4975 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6535 1.2745 -6.3158 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2023 -1.2421 -5.6422 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3305 -2.1858 -6.2081 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8370 -3.4210 -6.6083 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1917 -3.6927 -6.4287 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9773 -2.7018 -5.8426 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5046 -1.5115 -5.4574 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4007 0.5086 -5.9062 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6982 0.0484 -5.6157 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5635 1.3313 -6.9785 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8149 -1.7835 -1.0899 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1576 -3.0894 -1.8288 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5443 -2.1227 0.3858 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 23 1 0
4 2 1 0
5 4 1 0
6 5 1 0
7 20 1 0
7 6 1 1
8 7 1 0
8 9 2 0
10 9 1 0
11 10 2 0
12 13 2 0
12 11 1 0
13 8 1 0
14 19 1 0
14 7 1 0
15 14 2 0
16 17 2 0
16 15 1 0
17 18 1 0
18 19 2 0
20 21 2 0
22 20 1 0
23 25 1 0
24 23 1 0
M END
| 3,114 | 1.041732 | 0.687249 | -2.202517 | -5.025943 | -0.715659 | 4.310283 | -28,767.069324 |
2,281 | [H]/N=C(/N)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC=O)cn3C)cn2C)cn1C | RDKit 3D
36 38 0 0 0 0 0 0 0 0999 V2000
6.1177 -2.2941 -1.0775 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0630 -1.3647 -0.6762 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2828 -0.0455 -0.3946 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0729 0.5470 -0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0862 -0.4633 -0.1238 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7208 -1.6453 -0.4971 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1742 -2.9949 -0.7352 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7815 -3.8626 -1.3667 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9266 -3.2068 -0.2010 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1750 -4.3849 -0.3235 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5065 -5.5501 -1.0041 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4818 -6.4440 -0.8496 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5142 -5.8734 -0.0826 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0976 -4.5868 0.2564 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7407 -6.6070 0.2731 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8504 -7.8310 0.1647 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7613 -5.8164 0.7478 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0039 -6.2745 1.2086 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4644 -7.5839 1.2863 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7326 -7.5643 1.7996 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1028 -6.2583 2.0582 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0349 -5.4400 1.6937 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4188 -5.9120 2.6190 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3401 -6.7263 2.7274 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5635 -4.5959 2.9964 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.7693 -4.1381 3.6676 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6822 -4.2289 5.1978 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5176 -3.4378 5.7892 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0248 -2.3394 5.3377 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.0149 -3.9647 6.9604 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5294 -8.7703 2.0081 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4924 -7.7833 -1.4328 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8697 1.9040 0.2579 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4075 2.9676 -0.4201 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2631 4.1315 -0.0974 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5657 -2.0035 4.5391 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 6 1 0
2 3 1 0
3 4 2 0
4 33 1 0
5 4 1 0
6 5 2 0
7 6 1 0
7 9 1 0
8 7 2 0
10 9 1 0
10 14 1 0
11 12 1 0
11 10 2 0
12 13 1 0
13 14 2 0
13 15 1 0
15 17 1 0
16 15 2 0
17 18 1 0
18 19 2 0
18 22 1 0
19 20 1 0
20 31 1 0
20 21 1 0
21 23 1 0
22 21 2 0
23 24 2 0
23 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 30 1 0
29 28 2 0
32 12 1 0
34 35 2 0
34 33 1 0
36 29 1 0
M END
| 3,115 | 0.932142 | -2.915657 | 1.270774 | -5.314384 | -0.873485 | 4.440898 | -44,852.175155 |
2,283 | CCN(CC)C(=S)SSC(=S)N(CC)CC | RDKit 3D
16 15 0 0 0 0 0 0 0 0999 V2000
0.3937 -1.4601 0.5511 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0945 -2.6064 1.2862 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0700 -3.8831 0.5445 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1082 -4.7325 0.8094 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0889 -5.6618 2.0083 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0500 -4.3175 -0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1436 -5.8206 -0.9723 S 0 0 0 0 0 0 0 0 0 0 0 0
3.2864 -2.9763 -0.6259 S 0 0 0 0 0 0 0 0 0 0 0 0
4.8934 -3.9469 -1.4151 S 0 0 0 0 0 0 0 0 0 0 0 0
5.9031 -4.4477 0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4758 -4.0560 1.6190 S 0 0 0 0 0 0 0 0 0 0 0 0
7.0036 -5.1395 -0.3012 N 0 0 0 0 0 0 0 0 0 0 0 0
7.3254 -5.5355 -1.6857 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2064 -4.5194 -2.4185 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9804 -5.5804 0.7144 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6499 -6.9579 1.2909 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
6 3 1 0
7 6 2 0
8 6 1 0
9 8 1 0
9 10 1 0
10 11 2 0
12 10 1 0
12 15 1 0
13 12 1 0
14 13 1 0
15 16 1 0
M END
| 3,117 | 0.734802 | 0.405919 | 0.376155 | -5.540238 | -0.892533 | 4.647705 | -57,018.112677 |
2,284 | CCO[PH]([S])(OCC)SCCSCC | RDKit 3D
14 13 0 0 0 0 0 0 0 0999 V2000
3.4728 1.6701 -0.8082 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0857 1.3736 0.5476 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2874 -0.0598 0.6351 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8482 -0.7431 2.0058 P 0 0 0 0 0 0 0 0 0 0 0 0
4.0602 -0.1110 3.6648 S 0 0 0 0 0 1 0 0 0 0 0 0
4.6652 -2.2986 1.6013 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3284 -2.8542 1.4519 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4737 -4.3464 1.2243 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9413 -0.5443 1.9665 S 0 0 0 0 0 0 0 0 0 0 0 0
7.3561 -1.2728 0.3083 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8563 -1.1083 0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2708 -1.7905 -1.5859 S 0 0 0 0 0 0 0 0 0 0 0 0
11.1070 -1.8212 -1.4879 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7779 -0.4480 -1.5038 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
6 4 1 0
7 6 1 0
8 7 1 0
9 4 1 0
10 9 1 0
11 10 1 0
12 13 1 0
12 11 1 0
14 13 1 0
M RAD 1 5 2
M END
| 3,118 | 0.913702 | -0.330836 | -3.483592 | -6.157936 | -0.179595 | 5.978341 | -54,497.206662 |
2,286 | CCCC(CCC)C(=O)O | RDKit 3D
10 9 0 0 0 0 0 0 0 0999 V2000
0.9185 2.3739 -0.7930 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4474 2.3938 -0.8921 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0296 1.0397 -1.3178 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5667 1.0064 -1.3895 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0926 -0.4225 -1.6712 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6190 -0.5774 -1.6168 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0731 -2.0207 -1.8581 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0647 1.9453 -2.4926 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5478 2.0362 -3.5790 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1835 2.6731 -2.2153 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
7 6 1 0
8 10 1 0
8 4 1 0
9 8 2 0
M END
| 3,121 | 0.596153 | -1.50531 | 3.625318 | -7.246392 | 0.288441 | 7.534833 | -12,652.090027 |
2,288 | N[C@@H](CCCCCCP(=O)(O)O)C(=O)O | RDKit 3D
15 14 0 0 1 0 0 0 0 0999 V2000
1.0699 0.6016 0.6031 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1866 -0.6106 0.9931 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7596 -1.1062 -0.1208 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2424 -2.5588 0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0028 -3.8106 -0.3589 P 0 0 0 0 0 0 0 0 0 0 0 0
1.3618 -3.7458 0.2724 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8065 -5.1719 0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0826 -3.7280 -1.9708 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5087 0.2100 0.2135 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5846 -0.6963 -1.0219 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9257 -1.4452 -1.1812 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7410 -2.5367 -2.2525 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2099 -2.4728 -3.3628 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9484 -3.5911 -1.9005 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0097 -0.5199 -1.4813 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
3 4 1 0
3 2 1 0
5 7 1 0
5 4 1 0
5 6 2 0
8 5 1 0
9 1 1 0
10 9 1 0
11 10 1 0
12 14 1 0
12 11 1 0
13 12 2 0
11 15 1 6
M END
| 3,123 | -2.428528 | -0.043899 | 2.443576 | -6.587876 | 0.23946 | 6.827337 | -29,606.160647 |
2,289 | C[C@@H]1CNc2[nH]c(N)nc(=O)c2N1 | RDKit 3D
13 14 0 0 1 0 0 0 0 0999 V2000
1.0802 0.0482 0.2312 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6012 -0.0140 0.1069 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1932 -1.2156 0.8813 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6628 -1.2914 0.8107 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2701 -0.0220 0.8775 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5901 1.1520 0.8196 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2065 1.1872 0.6619 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3183 2.4287 0.8973 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7171 3.4908 0.7345 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6908 2.3710 1.1367 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2848 1.2162 1.2202 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6469 0.0124 1.0905 N 0 0 0 0 0 0 0 0 0 0 0 0
8.6628 1.1573 1.3908 N 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1
2 7 1 0
2 3 1 0
4 5 1 0
4 3 1 0
5 12 1 0
6 5 2 0
6 8 1 0
7 6 1 0
8 10 1 0
9 8 2 0
10 11 2 0
11 13 1 0
12 11 1 0
M END
| 3,124 | 1.403386 | -7.008846 | -0.143215 | -4.810973 | 0.046259 | 4.857232 | -16,935.138016 |
2,290 | C[C@@](N)(Cc1ccc(O)cc1)C(=O)O | RDKit 3D
14 14 0 0 1 0 0 0 0 0999 V2000
0.8701 -0.3369 0.2094 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3901 -0.3036 0.0089 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8505 0.9133 -0.8612 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3718 0.9094 -2.2965 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1456 1.4827 -2.6610 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6998 1.4692 -3.9817 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4830 0.8762 -4.9777 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7162 0.3095 -4.6412 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1480 0.3348 -3.3174 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1039 0.8297 -6.2897 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0866 -0.0995 1.3823 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6812 0.6754 2.2180 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2096 -0.8193 1.5312 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9299 -1.5487 -0.5814 N 0 0 0 0 0 0 0 0 0 0 0 0
2 3 1 0
2 1 1 1
2 11 1 0
4 3 1 0
5 4 2 0
6 5 1 0
7 8 1 0
7 6 2 0
8 9 2 0
9 4 1 0
10 7 1 0
11 13 1 0
11 12 2 0
14 2 1 0
M END
| 3,125 | -2.731224 | -1.145941 | -4.764008 | -6.250455 | -0.492526 | 5.757929 | -18,213.185705 |
2,291 | CCCCCCCCCCCCCCC[C@H](O)[C@H](N)CO | RDKit 3D
21 20 0 0 1 0 0 0 0 0999 V2000
2.7058 3.6397 5.6390 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0200 2.8536 5.5778 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9928 1.5780 6.4314 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2653 0.7164 6.3505 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5142 1.3634 6.9693 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7959 0.5194 6.8568 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7774 -0.7997 7.6413 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1078 -1.5616 7.5674 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0977 -2.8958 8.3238 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4306 -3.6524 8.2501 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3959 -5.0205 8.9482 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7248 -5.8083 8.9072 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7010 -5.6351 10.0889 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3121 -4.2359 10.3233 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5026 -3.3396 11.2748 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1190 -1.9509 11.4637 C 0 0 1 0 0 0 0 0 0 0 0 0
12.3476 -1.0083 12.4110 C 0 0 1 0 0 0 0 0 0 0 0 0
10.9462 -0.6324 11.9093 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2453 0.1419 12.8766 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2232 -1.6186 13.7430 N 0 0 0 0 0 0 0 0 0 0 0 0
14.4429 -2.1579 11.9839 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
2 3 1 0
4 3 1 0
4 5 1 0
6 5 1 0
6 7 1 0
8 7 1 0
8 9 1 0
10 9 1 0
10 11 1 0
12 11 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 21 1 1
16 17 1 0
17 20 1 1
18 17 1 0
18 19 1 0
M END
| 3,126 | 1.279908 | 0.280842 | -0.003453 | -6.481752 | 1.545607 | 8.027359 | -24,887.378645 |
2,292 | C[C@H](N)Cc1ccc(Cl)cc1 | RDKit 3D
11 11 0 0 1 0 0 0 0 0999 V2000
0.8010 -0.2735 -0.3055 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3191 -0.1190 -0.2013 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8320 -0.2829 1.2597 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3411 0.7716 2.2269 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8929 2.0611 2.2165 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4363 3.0568 3.0788 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4090 2.7596 3.9732 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8409 1.4882 4.0134 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3121 0.5071 3.1402 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8265 4.0069 5.0709 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.9535 -1.0470 -1.1459 N 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1
2 3 1 0
3 4 1 0
4 9 2 0
5 4 1 0
5 6 2 0
6 7 1 0
7 8 2 0
7 10 1 0
9 8 1 0
11 2 1 0
M END
| 3,127 | 1.180395 | -1.841288 | -0.310427 | -6.21508 | -0.372796 | 5.842284 | -23,541.468773 |
2,293 | CN[C@@H](C)Cc1ccc(Cl)cc1 | RDKit 3D
12 12 0 0 1 0 0 0 0 0999 V2000
0.9013 -0.0401 0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4304 -0.0664 -0.0458 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9696 0.5941 -1.3409 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6366 -0.1641 -2.6069 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6365 0.2782 -3.4826 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3185 -0.4265 -4.6446 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0141 -1.5971 -4.9376 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0176 -2.0650 -4.0904 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3200 -1.3441 -2.9361 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6258 -2.4960 -6.4015 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.9593 0.6455 1.1235 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3394 0.3217 1.4705 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6
2 11 1 0
3 2 1 0
4 3 1 0
5 4 2 0
6 5 1 0
7 6 2 0
7 8 1 0
8 9 2 0
9 4 1 0
10 7 1 0
11 12 1 0
M END
| 3,128 | 0.382375 | 0.267954 | 2.414634 | -6.04637 | -0.31021 | 5.73616 | -24,611.076678 |
2,296 | O=C(O)CNC(=O)[C@H](CS)Cc1ccccc1 | RDKit 3D
17 17 0 0 1 0 0 0 0 0999 V2000
1.6003 2.8375 0.8987 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7908 2.6268 -0.4679 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7592 1.3327 -0.9904 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5373 0.2284 -0.1557 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3452 0.4535 1.2145 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3763 1.7457 1.7399 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5312 -1.1799 -0.7138 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9091 -1.8883 -0.6212 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7972 -3.3505 -1.0946 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3347 -4.3492 -0.9056 S 0 0 0 0 0 0 0 0 0 0 0 0
3.9242 -1.1598 -1.4929 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7358 -1.0224 -2.7135 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0417 -0.6969 -0.8921 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0794 0.0344 -1.6173 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9550 -0.8602 -2.5179 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1535 -0.9254 -2.3956 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2859 -1.5536 -3.4552 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
8 7 1 6
7 4 1 0
9 10 1 0
9 8 1 0
11 13 1 0
11 8 1 0
12 11 2 0
14 13 1 0
15 16 2 0
15 14 1 0
17 15 1 0
M END
| 3,132 | -4.175589 | 2.378612 | 3.530465 | -6.694001 | -0.530622 | 6.163379 | -31,155.771814 |
2,297 | COc1ccc(/C=C/C(=O)OCCc2ccccc2)cc1OC | RDKit 3D
23 24 0 0 0 0 0 0 0 0999 V2000
-1.5892 2.2286 3.8055 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7592 1.1526 3.3959 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5832 1.2823 3.5518 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3604 0.1736 3.1248 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7429 0.2238 3.2490 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3991 1.3540 3.7880 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6156 2.4369 4.2049 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2264 2.4000 4.0882 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8547 1.3304 3.8789 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6765 2.3040 4.3193 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1335 2.0915 4.3300 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7140 1.0798 3.9754 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7725 3.1994 4.7954 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2097 3.1338 4.8524 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7077 2.4931 6.1554 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3285 3.2633 7.4019 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1370 4.3084 7.8694 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7800 5.0430 9.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6028 4.7409 9.6876 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7894 3.7010 9.2343 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1507 2.9701 8.1017 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6546 -0.8735 2.6159 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3780 -2.0096 2.1711 C 0 0 0 0 0 0 0 0 0 0 0 0
2 3 1 0
2 1 1 0
3 8 2 0
4 5 2 0
4 3 1 0
5 6 1 0
6 9 1 0
6 7 2 0
8 7 1 0
9 10 2 0
10 11 1 0
11 13 1 0
12 11 2 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 2 0
16 21 1 0
17 18 1 0
18 19 2 0
20 19 1 0
21 20 2 0
22 4 1 0
23 22 1 0
M END
| 3,133 | -2.524982 | 0.878288 | 0.095931 | -5.52119 | -1.499347 | 4.021843 | -28,216.58163 |
2,300 | COC1=C(OC)C(=O)c2ccccc2C1=O | RDKit 3D
16 17 0 0 0 0 0 0 0 0999 V2000
2.8300 1.0182 -0.6295 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7695 -0.2824 -0.0240 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4311 -1.3335 -0.5476 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8925 -2.5816 -0.3373 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5288 -3.7995 -0.8968 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9773 -4.8956 -0.8279 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8502 -3.6484 -1.5723 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4978 -4.7798 -2.0738 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7257 -4.6480 -2.7225 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3082 -3.3861 -2.8728 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6632 -2.2535 -2.3754 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4324 -2.3813 -1.7277 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7605 -1.1654 -1.1844 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3029 -0.0643 -1.2454 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6917 -2.6375 0.2723 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3069 -3.7674 1.0703 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
3 4 2 0
3 2 1 0
4 15 1 0
5 6 2 0
5 4 1 0
7 5 1 0
8 7 2 0
9 8 1 0
10 9 2 0
10 11 1 0
11 12 2 0
12 7 1 0
12 13 1 0
13 3 1 0
14 13 2 0
15 16 1 0
M END
| 3,136 | 0.943666 | -0.510818 | -0.589641 | -5.972899 | -2.898013 | 3.074887 | -20,793.664235 |
2,301 | O=C1N(Cc2ccc(CO)cc2)[C@@H](Cc2ccccc2)[C@@H](O)[C@H](O)[C@H](Cc2ccccc2)N1Cc1ccc(CO)cc1 | RDKit 3D
42 46 0 0 1 0 0 0 0 0999 V2000
-2.3054 -4.8276 -2.5911 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3246 -3.5464 -2.0376 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1270 -2.8922 -1.7458 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1101 -3.5047 -1.9964 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1164 -4.7920 -2.5522 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0806 -5.4468 -2.8477 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3969 -2.7719 -1.6620 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8809 -3.0192 -0.2049 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3733 -4.4838 -0.0014 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2979 -4.6060 1.2238 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7473 -4.1506 0.8886 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8427 -3.1381 -0.2009 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1588 -1.9167 -0.1509 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7061 -0.8589 -0.4569 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8368 -1.9860 0.2784 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2668 -0.7375 0.8342 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4918 0.1918 -0.0866 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1195 0.8850 -1.1322 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3893 1.7540 -1.9411 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0233 1.9731 -1.7207 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6011 1.2910 -0.6709 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1264 0.4117 0.1325 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7620 2.9459 -2.5799 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1228 2.5737 -2.7614 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1424 -3.0848 -0.9173 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9841 -3.1310 -2.4252 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9487 -1.9576 -3.1904 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7921 -2.0166 -4.5747 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6692 -3.2472 -5.2317 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7133 -4.4201 -4.4701 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8675 -4.3622 -3.0853 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4714 -3.3023 -6.7348 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1152 -2.2455 -7.4353 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6158 -3.8402 2.1452 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4004 -2.5460 2.9139 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0172 -1.3578 2.4966 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8665 -0.1729 3.2196 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1071 -0.1578 4.3899 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5029 -1.3374 4.8300 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6493 -2.5175 4.1004 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7133 -4.0103 2.3713 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9786 -5.0825 -1.1417 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 7 1 0
5 4 1 0
6 1 1 0
6 5 2 0
8 7 1 6
8 9 1 0
8 15 1 0
9 10 1 0
10 41 1 1
11 10 1 0
11 34 1 1
12 13 1 0
12 11 1 0
13 15 1 0
14 13 2 0
15 16 1 0
17 22 1 0
17 16 1 0
18 17 2 0
19 20 2 0
19 18 1 0
20 21 1 0
21 22 2 0
23 20 1 0
24 23 1 0
25 12 1 0
26 25 1 0
27 26 2 0
28 27 1 0
29 28 2 0
29 30 1 0
30 31 2 0
31 26 1 0
32 29 1 0
33 32 1 0
34 35 1 0
35 40 1 0
36 35 2 0
36 37 1 0
37 38 2 0
38 39 1 0
40 39 2 0
9 42 1 6
M END
| 3,137 | 2.746932 | -1.617637 | 0.709393 | -6.152494 | -0.451709 | 5.700785 | -50,128.799477 |
2,303 | COc1cc(OC)c2cc(-c3ccncc3)cnc2c1 | RDKit 3D
20 22 0 0 0 0 0 0 0 0999 V2000
1.2551 0.1248 0.8896 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5446 0.1346 0.2915 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0859 1.3387 -0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4791 2.5616 0.1623 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1587 3.7437 -0.2289 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5385 4.9420 -0.0209 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1712 6.0409 -0.3757 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4644 6.0869 -0.9687 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0940 4.8708 -1.1890 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4555 3.6708 -0.8240 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0498 2.3784 -1.0128 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3782 1.2414 -0.6283 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2846 2.3919 -1.5848 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9391 1.1496 -1.8012 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0915 7.3763 -1.3322 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9125 7.5036 -2.4641 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4855 8.7382 -2.7601 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3011 9.8461 -2.0299 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5146 9.7244 -0.9529 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8989 8.5359 -0.5644 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 4 2 0
3 2 1 0
5 6 2 0
5 4 1 0
7 6 1 0
8 7 2 0
9 8 1 0
9 10 2 0
10 5 1 0
11 10 1 0
11 12 2 0
12 3 1 0
13 11 1 0
14 13 1 0
15 8 1 0
15 20 1 0
16 15 2 0
17 16 1 0
17 18 2 0
18 19 1 0
19 20 2 0
M END
| 3,139 | 0.159462 | -4.583341 | 0.244737 | -5.679016 | -1.439482 | 4.239534 | -23,893.611441 |
2,304 | O=C1[N]c2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[N]C1=O | RDKit 3D
18 19 0 0 0 0 0 0 0 0999 V2000
-0.6440 1.1169 -0.1567 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6958 1.1970 -0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5322 0.0050 -0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0000 -1.2323 -0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4405 -1.4108 -0.1862 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9057 -2.6181 -0.2630 N 0 0 0 0 0 2 0 0 0 0 0 0
-2.3089 -2.7557 -0.4134 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8019 -3.8476 -0.5681 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2040 -1.4871 -0.3796 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4077 -1.5879 -0.3867 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5928 -0.2085 -0.3370 N 0 0 0 0 0 2 0 0 0 0 0 0
-1.3003 -0.1798 -0.2447 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9985 0.1362 -0.1296 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3869 1.0327 -0.8719 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6897 -0.6837 0.4568 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2865 2.5128 0.2853 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1527 2.5026 1.1542 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8266 3.4924 -0.2827 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
2 16 1 0
4 3 2 0
5 4 1 0
6 5 1 0
7 9 1 0
7 6 1 0
8 7 2 0
9 11 1 0
10 9 2 0
11 12 1 0
12 5 2 0
12 1 1 0
13 3 1 0
13 15 1 0
14 13 2 0
16 17 1 0
18 16 2 0
M CHG 4 13 1 15 -1 16 1 17 -1
M RAD 2 6 2 11 2
M END
| 3,140 | 0.260978 | 0.181405 | 0.018157 | -7.722591 | -5.602824 | 2.119767 | -26,561.282184 |
2,305 | C[C@H](CNCCc1ccc(O)c(O)c1)Cc1cccc(O)c1 | RDKit 3D
22 23 0 0 1 0 0 0 0 0999 V2000
1.0407 0.1881 0.1343 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5704 0.1591 -0.0138 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0909 -1.2513 0.3737 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5954 -1.4317 0.4069 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3577 -0.8309 1.4192 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7461 -0.9800 1.4541 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3989 -1.7384 0.4744 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6452 -2.3397 -0.5284 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2546 -2.1929 -0.5666 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5224 -0.4087 2.4244 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9734 0.5992 -1.4352 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3367 1.1197 -1.5145 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7025 1.5604 -2.8570 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1450 2.0942 -2.8842 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5538 2.6161 -4.2441 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2999 3.9505 -4.6001 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6357 4.4260 -5.8619 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2361 3.5800 -6.8089 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4931 2.2566 -6.4647 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1539 1.7835 -5.1946 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5693 4.0502 -8.0469 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4262 5.7214 -6.2895 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6
2 3 1 0
3 4 1 0
4 5 2 0
5 6 1 0
6 10 1 0
7 6 2 0
8 7 1 0
9 8 2 0
9 4 1 0
11 2 1 0
12 11 1 0
13 12 1 0
14 13 1 0
15 14 1 0
16 15 2 0
17 16 1 0
18 19 1 0
18 17 2 0
19 20 2 0
20 15 1 0
21 18 1 0
22 17 1 0
M END
| 3,141 | -2.26194 | 1.155992 | 2.272924 | -5.439556 | -0.14422 | 5.295336 | -26,671.800464 |
2,307 | CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)O | RDKit 3D
24 23 0 0 0 0 0 0 0 0999 V2000
10.5227 0.3376 -0.1148 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3200 -0.6215 1.0709 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7447 -0.0222 2.3844 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9501 0.1746 3.4400 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3828 0.7691 4.7531 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6876 2.0574 5.1403 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9206 2.8090 4.3467 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2333 4.0797 4.7687 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6365 5.3187 3.9979 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6762 5.4278 3.1669 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0561 6.6882 2.4251 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4238 7.1941 2.8187 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4645 7.3244 1.9919 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8368 7.8127 2.3934 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9052 6.7681 2.1730 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9582 6.9021 1.3623 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0290 5.8645 1.1575 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1686 5.3473 -0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3022 5.5355 -1.2564 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4737 4.9999 -2.6519 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5741 6.1338 -3.7035 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6580 5.6096 -5.1307 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8003 5.7490 -5.9647 O 0 0 0 0 0 0 0 0 0 0 0 0
17.7942 4.9162 -5.4352 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 1 0
7 8 1 0
7 6 2 0
9 8 1 0
10 9 2 0
11 12 1 0
11 10 1 0
13 14 1 0
13 12 2 0
15 14 1 0
16 15 2 0
17 16 1 0
18 17 1 0
19 18 2 0
20 19 1 0
21 20 1 0
22 21 1 0
23 22 2 0
24 22 1 0
M END
| 3,144 | 1.721008 | -0.106254 | 4.410545 | -6.313041 | 0.062586 | 6.375628 | -27,427.838756 |
2,309 | CC/C=C/C/C=C/C/C=C/CCCCCCCCCCCC(=O)O | RDKit 3D
24 23 0 0 0 0 0 0 0 0999 V2000
14.4233 8.0114 -8.8631 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7580 6.5390 -9.1572 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6418 5.8144 -9.8604 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7268 5.2473 -11.0661 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6010 4.5285 -11.7726 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9371 3.0904 -12.0908 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2364 2.0282 -11.6869 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5813 0.5906 -11.9984 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8514 -0.2198 -10.7522 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1557 -1.2931 -10.3655 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4315 -2.1004 -9.1242 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9316 -3.5366 -9.3969 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9270 -4.4388 -10.1264 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4473 -5.8704 -10.3213 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4570 -6.8351 -10.9948 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1032 -6.4831 -12.4469 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2135 -7.5335 -13.1257 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8527 -7.1703 -14.5733 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0628 -8.2476 -15.3343 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6566 -8.5185 -14.7813 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8845 -9.5495 -15.6294 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5092 -9.8858 -15.0682 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1804 -10.9712 -14.6622 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6210 -8.8494 -15.0263 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 2 0
5 4 1 0
6 5 1 0
6 7 2 0
8 7 1 0
8 9 1 0
9 10 2 0
10 11 1 0
12 11 1 0
13 12 1 0
14 13 1 0
15 14 1 0
16 15 1 0
17 16 1 0
18 17 1 0
19 20 1 0
19 18 1 0
21 22 1 0
21 20 1 0
22 24 1 0
22 23 2 0
M END
| 3,146 | 3.034945 | 3.323368 | -1.265792 | -6.323926 | 0.234018 | 6.557944 | -27,528.316697 |
2,310 | CCN1/C(=C/[CH]/C=C/C=C2\Oc3ccccc3N2CC)Oc2ccccc21 | RDKit 3D
27 30 0 0 0 0 0 0 0 0999 V2000
2.1772 1.3300 -0.4540 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7986 -0.0635 -0.5610 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2462 -0.0646 -0.3150 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2359 0.0854 -1.2942 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1935 0.2320 -2.6779 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4243 0.3419 -3.3331 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6399 0.3082 -2.6346 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6783 0.1624 -1.2425 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4521 0.0558 -0.6156 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1975 -0.0962 0.7384 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8529 -0.1592 0.9016 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2479 -0.3028 2.1468 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8821 -0.4269 3.3890 C 0 0 0 0 0 3 0 0 0 0 0 0
6.2378 -0.4370 3.7204 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6432 -0.5796 5.0484 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9655 -0.6014 5.4900 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3050 -0.7535 6.8322 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5415 -0.8129 7.3953 N 0 0 0 0 0 0 0 0 0 0 0 0
9.3904 -0.9588 8.7820 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2956 -1.0636 9.8335 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7514 -1.2158 11.1132 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3662 -1.2588 11.3273 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4584 -1.1508 10.2665 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0169 -1.0013 9.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3619 -0.8725 7.7980 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8194 -0.6888 6.6842 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2777 0.7629 6.5349 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
2 3 1 0
3 11 1 0
4 9 2 0
4 3 1 0
5 4 1 0
6 5 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 18 1 0
17 25 1 0
18 19 1 0
19 24 2 0
19 20 1 0
20 21 2 0
21 22 1 0
23 22 2 0
24 23 1 0
25 24 1 0
26 18 1 0
27 26 1 0
M RAD 1 13 2
M END
| 3,147 | 0.179235 | 0.167791 | -1.111776 | -7.670889 | -4.974241 | 2.696648 | -31,294.388293 |
2,311 | [CH2]N1[C@@H]2CC(=O)[CH]C[C@H]1C[C@H](OC(=O)c1c[nH]c3ccccc13)C2 | RDKit 3D
24 27 0 0 1 0 0 0 0 0999 V2000
-1.3624 1.4277 -0.4419 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1491 -0.7707 -1.6871 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.3161 -1.5483 -0.4594 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2523 -1.2942 0.7364 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2215 -1.2618 0.3174 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6486 0.0380 -0.3785 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1287 1.2717 0.3641 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3630 1.1980 0.7299 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6549 -0.0827 1.4193 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5802 -0.1204 2.3539 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.1597 0.6424 -1.7598 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9828 1.3100 -2.7991 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0920 0.1629 -0.3490 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7921 -0.5762 -1.2604 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2653 -1.3602 -2.0292 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2265 -0.3133 -1.1845 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8616 0.5759 -0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2102 0.5346 -0.5673 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4898 -0.3847 -1.5703 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7119 -0.7616 -2.1338 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6778 -1.7220 -3.1385 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4595 -2.2875 -3.5671 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2472 -1.9090 -3.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2536 -0.9417 -1.9853 C 0 0 0 0 0 0 0 0 0 0 0 0
8 1 1 6
2 3 1 0
4 3 1 6
4 9 1 0
5 4 1 0
6 13 1 1
6 5 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
11 2 1 0
11 1 1 0
12 11 2 0
14 16 1 0
14 13 1 0
15 14 2 0
16 17 2 0
18 17 1 0
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
24 16 1 0
M RAD 2 2 2 10 2
M END
| 3,148 | 2.892031 | 0.51955 | 9.977524 | -3.959257 | -2.326573 | 1.632683 | -29,147.718286 |
2,312 | C/C(=C\C=C\[C@H](C)C(=O)O)[C@H]1CN[C@H](C(=O)O)[C@@H]1CC(=O)O | RDKit 3D
22 22 0 0 1 0 0 0 0 0999 V2000
-3.1546 1.9087 3.0260 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1865 2.5313 4.4365 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8288 2.8137 5.0286 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6456 2.3779 4.5649 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6199 2.6955 5.2115 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8571 2.3156 4.8252 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1389 1.4627 3.6108 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1135 2.7142 5.5910 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9966 3.9437 6.5131 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5935 3.4352 7.8500 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7178 1.9584 7.8612 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5458 1.5955 6.5929 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0628 1.5566 6.8395 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8510 1.0502 5.6374 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3679 0.6606 4.6022 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2002 1.0435 5.7960 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3701 1.4830 9.1693 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4780 0.3140 9.4636 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8444 2.4849 9.9238 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0352 3.8158 4.4454 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6154 4.9176 4.6913 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3546 3.6447 4.1511 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6
2 20 1 0
2 3 1 0
4 3 2 0
4 5 1 0
6 5 2 0
8 6 1 1
7 6 1 0
8 9 1 0
8 12 1 0
9 10 1 0
10 11 1 0
11 17 1 1
12 13 1 1
12 11 1 0
14 16 1 0
14 13 1 0
15 14 2 0
17 18 2 0
17 19 1 0
20 21 2 0
22 20 1 0
M END
| 3,150 | -1.209106 | 0.215952 | -1.282872 | -6.098071 | -0.868043 | 5.230028 | -29,669.114799 |
2,313 | O=c1[nH]c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1 | RDKit 3D
30 34 0 0 0 0 0 0 0 0999 V2000
-0.0056 1.0884 0.7561 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3860 1.3432 -0.7063 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0429 0.2165 -1.5366 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6865 -1.0312 -1.2262 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2943 -1.0337 0.1866 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4809 -0.2973 1.2691 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5926 -1.1045 1.8646 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8422 -1.4852 1.3610 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.7517 -2.7769 2.1945 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3756 -2.5303 0.9675 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7632 -1.7866 -0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4812 -1.2530 0.1468 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9887 -3.1870 0.6967 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.6079 -2.2980 3.4412 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4340 -1.6041 3.1654 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5277 -1.4595 3.9028 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0375 0.4832 -2.9776 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.2546 1.5678 -4.9543 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.1882 3.5498 -5.6697 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4886 4.6713 -5.2045 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0689 5.9283 -5.4753 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2651 6.0521 -6.1877 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9481 4.9225 -6.6585 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3949 3.6780 -6.3917 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7982 2.3861 -6.7101 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8955 1.4426 -6.2258 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9522 0.2281 -6.3339 O 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0
2 1 1 0
3 4 1 0
3 2 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 16 1 0
8 7 1 0
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9 15 1 0
10 9 2 0
11 10 1 0
12 13 1 0
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14 11 1 0
16 15 1 0
16 17 2 0
18 3 1 0
19 18 1 0
20 19 1 0
21 20 1 0
22 21 1 0
22 23 2 0
24 23 1 0
25 24 2 0
26 27 2 0
26 25 1 0
27 22 1 0
28 27 1 0
28 29 1 0
29 21 1 0
30 29 2 0
M END
| 3,151 | 1.181136 | 3.538921 | -1.68234 | -5.562007 | -0.288441 | 5.273566 | -47,273.273962 |
2,315 | N[C@@H]1CCc2cc(O)c(O)cc2C1 | RDKit 3D
13 14 0 0 1 0 0 0 0 0999 V2000
-2.4806 0.7030 -0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2549 1.5181 0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0357 0.7209 0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2669 1.3977 0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4665 0.7030 0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4660 -0.7019 -0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2521 -1.3748 -0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0310 -0.6820 -0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2643 -1.4728 -0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5020 -0.6707 0.3441 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7011 -1.4811 0.0976 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6423 -1.3957 -0.0294 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7164 1.2884 0.0241 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 10 1 0
3 4 2 0
3 2 1 0
5 13 1 0
5 4 1 0
6 5 2 0
7 8 2 0
7 6 1 0
8 3 1 0
9 8 1 0
9 10 1 0
10 11 1 6
12 6 1 0
M END
| 3,153 | -0.506068 | 3.601883 | -0.554312 | -5.385133 | 0.204085 | 5.589218 | -16,165.807876 |
2,316 | CN(C)CC/C=C1\c2ccccc2CSc2ccccc21 | RDKit 3D
21 23 0 0 0 0 0 0 0 0999 V2000
1.9218 -1.9123 -1.0781 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9324 -1.0192 -0.5266 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7533 -1.7154 0.4566 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7250 -0.3995 -1.5875 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5775 0.7875 -1.0986 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1601 1.5672 -2.2451 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4631 1.7454 -2.5372 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5607 1.1330 -1.7235 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8030 -0.2461 -1.7609 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8390 -0.8102 -1.0148 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6512 0.0048 -0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4215 1.3801 -0.1866 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3824 1.9520 -0.9270 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1171 3.4293 -0.9067 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6986 4.2943 -2.4272 S 0 0 0 0 0 0 0 0 0 0 0 0
7.8033 3.5656 -3.7971 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1027 4.1857 -5.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4898 3.7919 -6.2061 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5541 2.7569 -6.1863 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2587 2.1340 -4.9791 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8598 2.5121 -3.7618 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
4 5 1 0
4 2 1 0
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13 14 1 0
13 12 1 0
15 14 1 0
16 21 2 0
16 15 1 0
17 16 1 0
18 19 1 0
18 17 2 0
19 20 2 0
20 21 1 0
21 7 1 0
M END
| 3,155 | -0.693748 | -1.628411 | 0.552485 | -5.461325 | -0.653073 | 4.808252 | -32,370.242341 |
2,318 | COc1cc2nc(N3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)nc(N)c2cc1OC | RDKit 3D
33 37 0 0 1 0 0 0 0 0999 V2000
1.7590 0.2516 0.4762 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9592 0.7960 -0.0785 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6802 -0.0530 -0.8832 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4095 -1.1541 -0.3268 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1628 -1.9736 -1.1466 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2463 -1.7293 -2.5422 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5496 -0.6139 -3.0830 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7602 0.1965 -2.2334 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7253 -0.4146 -4.4924 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4464 -1.2365 -5.2365 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0326 -2.2960 -4.6108 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9912 -2.5682 -3.3113 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7299 -3.1629 -5.4265 N 0 0 0 0 0 0 0 0 0 0 0 0
7.5331 -4.2441 -4.8663 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3888 -5.5096 -5.7167 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6703 -5.2183 -7.1248 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8487 -4.1389 -7.6739 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0000 -2.8692 -6.8274 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6614 -5.9011 -7.7673 C 0 0 0 0 0 0 0 0 0 0 0 0
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8.9668 -5.5179 -9.2245 C 0 0 2 0 0 0 0 0 0 0 0 0
10.0743 -6.3965 -9.7956 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3146 -6.0453 -11.1604 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4166 -4.6964 -11.3844 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9764 -4.2579 -12.5858 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0982 -2.8940 -12.8455 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6668 -1.9590 -11.9004 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0954 -2.3909 -10.7043 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9626 -3.7551 -10.4470 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3821 -4.1431 -9.2555 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1149 0.6302 -5.1418 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2918 -1.3004 1.0201 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0185 -2.3507 1.6444 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 4 2 0
3 2 1 0
4 32 1 0
5 4 1 0
6 5 2 0
7 6 1 0
7 8 2 0
8 3 1 0
9 7 1 0
10 11 1 0
10 9 2 0
11 12 2 0
12 6 1 0
13 14 1 0
13 11 1 0
15 14 1 0
16 15 1 0
17 16 1 0
17 18 1 0
18 13 1 0
19 20 2 0
19 16 1 0
21 19 1 1
22 21 1 0
23 22 1 0
24 23 1 0
24 29 2 0
25 24 1 0
26 25 2 0
26 27 1 0
27 28 2 0
28 29 1 0
29 30 1 0
30 21 1 0
31 9 1 0
32 33 1 0
M END
| 3,157 | -3.171871 | 2.367986 | 1.203907 | -5.213701 | -0.911581 | 4.30212 | -41,943.04748 |
2,319 | CN(C)CC/C=C1\c2ccccc2COc2ccccc21 | RDKit 3D
21 23 0 0 0 0 0 0 0 0999 V2000
2.2976 -2.4913 -1.0218 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2008 -1.4958 -0.4598 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0008 -2.0722 0.6134 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0135 -0.8705 -1.5015 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7558 0.3923 -1.0217 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3239 1.1825 -2.1681 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6200 1.4399 -2.4409 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7413 0.9370 -1.5926 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9621 -0.4293 -1.3786 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0258 -0.8625 -0.5842 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8884 0.0660 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6850 1.4293 -0.2229 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6211 1.8694 -1.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3846 3.3292 -1.2891 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7313 3.6937 -2.6320 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9852 3.2433 -3.6887 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2831 3.9005 -4.8922 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6176 3.5841 -6.0685 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6330 2.5931 -6.0596 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3438 1.9363 -4.8697 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9936 2.2338 -3.6541 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
4 5 1 0
4 2 1 0
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8 13 1 0
9 10 1 0
10 11 2 0
12 11 1 0
13 12 2 0
14 13 1 0
15 14 1 0
16 21 2 0
16 15 1 0
17 16 1 0
18 19 1 0
18 17 2 0
19 20 2 0
20 21 1 0
21 7 1 0
M END
| 3,158 | -0.33842 | -1.260871 | 1.047197 | -5.589218 | -0.751034 | 4.838184 | -23,581.662454 |
2,321 | CN(C)CCO[C@](C)(c1ccccc1)c1ccccn1 | RDKit 3D
20 21 0 0 1 0 0 0 0 0999 V2000
0.0851 1.3074 -3.6475 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5905 1.6124 -3.5440 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2397 1.4585 -4.9331 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9076 2.3512 -5.9628 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4601 2.2079 -7.2347 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3570 1.1708 -7.4999 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6943 0.2820 -6.4800 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1407 0.4232 -5.2052 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8532 3.0396 -3.0236 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0352 3.3309 -2.3270 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2589 4.6409 -1.9126 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3081 5.6193 -2.2074 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1670 5.2312 -2.9057 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9339 3.9741 -3.3059 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2555 0.6673 -2.6959 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7287 0.4616 -1.3934 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7877 -0.2660 -0.5691 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9275 0.5716 -0.1935 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6225 1.4433 0.9341 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1200 -0.2235 0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6
2 3 1 0
2 9 1 0
2 15 1 0
4 3 2 0
5 4 1 0
6 5 2 0
6 7 1 0
7 8 2 0
8 3 1 0
9 10 2 0
10 11 1 0
12 11 2 0
13 12 1 0
14 9 1 0
14 13 2 0
15 16 1 0
16 17 1 0
17 18 1 0
18 20 1 0
18 19 1 0
M END
| 3,162 | 0.770002 | 0.325711 | 2.351257 | -5.845006 | -0.557833 | 5.287172 | -23,014.258725 |
2,326 | O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1 | RDKit 3D
28 31 0 0 0 0 0 0 0 0999 V2000
0.8329 1.1604 -3.3046 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8729 0.6880 -2.2696 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4043 -0.4045 -1.4129 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0907 -1.5770 -2.2343 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2961 -1.2701 -3.4873 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1825 -0.0279 -3.9745 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5414 0.2268 -5.1778 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4480 -0.4726 -6.3908 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3738 -1.5148 -6.8040 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2342 -1.9756 -8.1193 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6983 -1.4080 -8.9926 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5194 -0.3504 -8.5822 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3785 0.1063 -7.2786 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0074 1.1285 -6.5793 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5235 1.2299 -5.2794 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8821 2.0142 -4.4175 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3076 -0.0157 -0.5112 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2465 -0.8867 0.7507 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5182 -0.7873 1.5937 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5432 -1.7514 2.7718 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6335 -2.5487 2.9548 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7128 -1.7128 3.7111 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7042 -2.5830 4.8140 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7564 -2.5994 5.7217 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8265 -1.7328 5.5137 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8730 -0.8586 4.4332 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8089 -0.8537 3.5338 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8509 -1.7412 6.3881 F 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 17 1 0
4 3 1 0
5 4 1 0
6 5 2 0
6 1 1 0
7 6 1 0
8 7 1 0
9 8 2 0
10 9 1 0
11 12 1 0
11 10 2 0
12 13 2 0
13 14 1 0
13 8 1 0
14 15 1 0
15 7 1 0
15 16 2 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 2 0
20 22 1 0
22 23 2 0
23 24 1 0
25 24 2 0
25 28 1 0
26 25 1 0
27 22 1 0
27 26 2 0
M END
| 3,168 | 1.413753 | 0.374691 | -3.153713 | -5.59194 | -1.398665 | 4.193274 | -34,453.506615 |
2,327 | OC[C@@H](O)CN1CCN(c2ccccc2)CC1 | RDKit 3D
17 18 0 0 1 0 0 0 0 0999 V2000
0.5561 0.8523 -0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9795 0.8778 -0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4625 -0.2530 -0.9162 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9636 -1.5323 -0.3906 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5702 -1.5243 -0.3276 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1206 -0.3990 0.4364 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0629 -0.5723 1.8924 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2909 -1.3226 2.4171 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5847 -0.5208 2.2743 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6590 -1.1915 2.9458 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0612 -1.6110 3.7878 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8077 -0.2269 -1.3557 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7351 0.7273 -0.9013 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0419 0.7446 -1.3945 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4628 -0.1907 -2.3368 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5488 -1.1453 -2.7930 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2420 -1.1611 -2.3181 C 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0
2 1 1 0
3 4 1 0
3 2 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 11 1 1
9 8 1 0
9 10 1 0
12 3 1 0
12 13 2 0
14 13 1 0
15 14 2 0
16 15 1 0
16 17 2 0
17 12 1 0
M END
| 3,169 | 0.864853 | -0.509092 | -1.293938 | -5.240913 | 0.157826 | 5.398739 | -20,880.141555 |
2,328 | CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)[C@H](C)C[C@@]4(C)[C@@H]3CC[C@@]12C | RDKit 3D
26 29 0 0 1 0 0 0 0 0999 V2000
6.1374 -4.1255 0.8478 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4063 -2.8936 0.3179 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5401 -2.7302 -1.1855 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1695 -3.4649 -1.9160 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8604 -1.6384 -1.6101 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8994 -1.3435 -3.0366 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7505 -2.0857 -3.7227 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5109 -1.2584 -3.3404 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9924 0.2223 -3.2395 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5728 0.1592 -3.2485 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1928 1.0862 -2.1763 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5112 2.4621 -2.1646 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0021 2.3913 -1.7906 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4518 0.9374 -1.9834 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9053 0.8353 -1.8331 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2427 2.1580 -1.4329 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6345 3.2158 -2.4724 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1472 3.6088 -2.3631 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3411 4.7642 -1.3287 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3810 5.9788 -1.3608 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0599 5.4853 -1.4396 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9369 5.9154 -0.7125 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3218 4.4367 -2.5045 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6670 7.0356 -2.4484 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6039 4.0448 -3.7749 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1107 0.5526 -4.6422 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 2 0
5 3 1 0
6 5 1 1
7 8 1 0
7 6 1 0
9 8 1 1
9 14 1 0
10 26 1 6
10 9 1 0
10 6 1 0
10 11 1 0
11 12 1 0
13 12 1 6
14 15 1 6
14 13 1 0
15 16 1 0
17 18 1 0
17 16 1 1
18 25 1 6
18 13 1 0
18 19 1 0
20 19 1 0
21 20 1 0
21 22 2 0
23 17 1 0
23 21 1 0
20 24 1 6
M END
| 3,170 | 1.194174 | -0.041828 | -1.035431 | -6.255897 | -0.288441 | 5.967457 | -30,580.638281 |
2,329 | N[C@H](C(=O)O)[C@@H](O)c1ccc(O)c(O)c1 | RDKit 3D
15 15 0 0 1 0 0 0 0 0999 V2000
-1.4221 0.1716 -0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7065 1.3704 -0.1514 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6832 1.3495 -0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3722 0.1251 -0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6524 -1.0650 -0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7467 -1.0526 -0.1448 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5160 -2.3548 -0.1718 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2514 -2.6881 1.1506 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9507 -4.0791 1.1262 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9199 -4.8133 2.0878 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6218 -4.4126 0.0109 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3501 -2.5465 2.2848 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5514 -2.3153 -1.1816 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7339 0.0980 -0.0261 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4859 2.4679 -0.0677 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 4 2 0
3 15 1 0
4 14 1 0
5 4 1 0
6 5 2 0
7 6 1 0
7 8 1 0
8 12 1 1
9 8 1 0
9 10 2 0
11 9 1 0
7 13 1 6
M END
| 3,171 | 1.340353 | 5.554036 | -2.967776 | -5.896707 | -0.220412 | 5.676295 | -21,236.563431 |
2,331 | CN(CC(=O)O)C(=S)S | RDKit 3D
9 8 0 0 0 0 0 0 0 0999 V2000
1.1158 -0.1344 0.2554 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5092 0.2991 0.0570 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3346 -0.6311 -0.7235 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3957 -0.3320 -2.2320 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9380 -1.0818 -3.0012 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8246 0.8245 -2.6262 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0373 1.2247 0.9260 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2457 1.8356 2.2477 S 0 0 0 0 0 0 0 0 0 0 0 0
4.6868 1.8503 0.6294 S 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
2 7 1 0
3 2 1 0
4 3 1 0
5 4 2 0
6 4 1 0
7 8 2 0
9 7 1 0
M END
| 3,174 | -1.336959 | -1.399326 | 0.152241 | -6.38107 | -1.763298 | 4.617772 | -31,516.367572 |
2,335 | CC(=O)[C@H]1CC[C@H]2[C@@H]3C=C[C]4[CH]C(=O)CC[C@@]4(C)[C@@H]3CC[C@@]12C | RDKit 3D
23 26 0 0 1 0 0 0 0 0999 V2000
7.1477 7.4282 0.6644 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3231 7.1788 -0.5864 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8493 7.1256 -1.6848 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8134 7.0148 -0.4115 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9966 7.7001 -1.5317 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6921 6.8757 -1.6755 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7836 5.7357 -0.6292 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3082 5.5236 -0.3913 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8942 4.6987 -1.5604 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1283 3.3941 -1.8229 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6336 3.6261 -2.1339 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9705 4.4725 -1.0125 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5937 3.6239 0.1738 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4133 2.2884 0.1142 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6706 1.5040 -1.0801 C 0 0 0 0 0 3 0 0 0 0 0 0
1.1080 0.2587 -1.2647 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.3721 0.5290 -1.2233 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2051 0.4698 -0.3533 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5927 1.2550 -2.6091 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3532 2.4898 -2.7901 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8920 2.2751 -2.3779 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5871 1.4888 -3.5092 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6063 4.8464 0.9563 C 0 0 0 0 0 0 0 0 0 0 0 0
4 2 1 6
2 1 1 0
3 2 2 0
4 8 1 0
5 4 1 0
6 5 1 0
7 6 1 6
7 8 1 0
8 23 1 1
9 8 1 0
10 9 1 0
11 10 1 1
11 12 1 0
12 7 1 0
12 13 1 1
14 13 2 0
15 16 1 0
15 14 1 0
16 17 1 0
17 18 2 0
19 17 1 0
20 19 1 0
20 21 1 0
21 22 1 6
21 11 1 0
21 15 1 0
M RAD 2 15 2 16 2
M END
| 3,181 | 0.68753 | 2.526084 | -0.496284 | -5.567449 | -1.787788 | 3.779661 | -26,325.517138 |
2,336 | Cn1c(=O)c2c(ncn2C[C@H](O)CO)n(C)c1=O | RDKit 3D
18 19 0 0 1 0 0 0 0 0999 V2000
0.6766 0.1743 0.1459 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1394 0.1813 0.0974 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8767 -0.9780 0.1205 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2594 -0.9535 0.0823 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0206 0.2538 0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2583 0.3391 0.0116 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1970 1.3916 -0.0168 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7852 1.4101 0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1650 2.4615 -0.0124 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8311 2.7141 -0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6444 -2.2893 0.0956 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4897 -2.9991 0.1494 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3937 -2.2471 0.1665 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0086 -2.8150 0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7316 -2.8095 1.3949 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1751 -3.3185 1.2560 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8373 -3.2286 2.4987 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7463 -1.5301 2.0089 O 0 0 0 0 0 0 0 0 0 0 0 0
2 3 1 0
2 1 1 0
3 13 1 0
4 11 1 0
4 3 2 0
5 4 1 0
6 5 2 0
7 8 1 0
7 5 1 0
8 2 1 0
9 8 2 0
10 7 1 0
11 12 1 0
12 13 2 0
14 11 1 0
14 15 1 0
15 18 1 6
16 15 1 0
16 17 1 0
M END
| 3,182 | -1.25489 | -1.869256 | -2.299827 | -6.253176 | -1.249003 | 5.004174 | -24,746.862689 |
2,339 | CC(C)CCNC(=O)[C@@H](CC(C)C)NC(=O)[C@@H]1O[C@@H]1C(=O)O | RDKit 3D
22 22 0 0 1 0 0 0 0 0999 V2000
2.3966 -0.6211 -1.6245 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2044 -0.2280 -0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1837 -1.3418 0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8998 1.1443 -0.5249 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9879 1.2176 -1.6069 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5778 2.5505 -1.7082 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8313 2.8461 -1.2810 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6206 2.0110 -0.8421 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2190 4.3363 -1.3469 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6049 5.0890 -0.1417 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8633 6.6075 -0.0878 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2422 7.3525 -1.2789 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3381 7.1670 1.2437 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6767 4.3814 -1.3544 N 0 0 0 0 0 0 0 0 0 0 0 0
9.3704 5.1151 -2.2684 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8851 5.9218 -3.0509 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8661 4.8583 -2.2821 C 0 0 1 0 0 0 0 0 0 0 0 0
11.8306 5.5434 -1.3898 C 0 0 2 0 0 0 0 0 0 0 0 0
11.4590 4.1681 -1.1739 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4195 6.5538 -0.3429 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8769 7.6685 -0.3315 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5232 6.1217 0.5649 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
4 2 1 0
5 4 1 0
6 5 1 0
6 7 1 0
7 8 2 0
9 7 1 0
9 10 1 1
10 11 1 0
11 13 1 0
12 11 1 0
14 9 1 0
15 14 1 0
16 15 2 0
17 15 1 1
17 18 1 0
17 19 1 0
18 19 1 0
18 20 1 1
20 21 2 0
20 22 1 0
M END
| 3,188 | -4.383113 | -4.130745 | -1.105279 | -7.09945 | -0.571439 | 6.528011 | -29,194.789094 |
2,340 | CCOC(=O)[C@@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C | RDKit 3D
24 24 0 0 1 0 0 0 0 0999 V2000
1.1904 3.2722 1.6923 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2857 4.3242 1.7319 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0663 4.3331 0.5027 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0414 3.4166 0.4144 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3247 2.6062 1.2702 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8058 3.4669 -0.8828 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1882 3.4419 -2.2344 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7734 4.6337 -1.7101 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6981 3.4324 -2.5070 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1535 2.3940 -2.8950 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0795 4.6181 -2.3520 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6283 4.7875 -2.5030 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1464 5.9720 -1.6558 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3159 5.8813 -1.1708 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6213 7.0684 -0.2435 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3373 5.8107 -2.3155 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3006 4.9696 -4.0122 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0951 6.0738 -4.5049 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2684 3.7984 -4.7038 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1061 3.7568 -6.1539 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4307 3.6759 -6.9299 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2751 2.4036 -6.7114 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5491 1.1312 -7.1767 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6258 2.5440 -7.4289 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
4 5 2 0
6 4 1 1
7 8 1 0
7 6 1 0
8 6 1 0
9 11 1 0
7 9 1 1
10 9 2 0
12 11 1 0
12 13 1 1
13 14 1 0
14 15 1 0
16 14 1 0
17 12 1 0
18 17 2 0
19 17 1 0
20 19 1 0
21 22 1 0
21 20 1 0
23 22 1 0
24 22 1 0
M END
| 3,189 | -0.059576 | -0.204914 | 1.717276 | -6.473589 | -0.832668 | 5.64092 | -31,334.448471 |
2,341 | CC(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1 | RDKit 3D
35 38 0 0 0 0 0 0 0 0999 V2000
7.6343 -5.0574 -12.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6964 -6.2384 -12.3734 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3569 -5.6892 -12.9205 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3619 -7.0736 -13.4844 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4301 -7.0622 -11.1017 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8245 -6.4564 -9.9833 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5721 -7.1664 -8.8184 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9122 -8.5257 -8.7150 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5142 -9.1377 -9.8211 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7674 -8.4180 -10.9897 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6249 -9.2382 -7.4288 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1270 -8.6309 -6.4864 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9990 -10.7032 -7.2661 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4418 -10.8635 -6.7406 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7300 -12.2977 -6.2693 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8375 -12.7274 -5.2048 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7111 -14.1689 -5.0348 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4156 -14.4886 -4.2644 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1407 -13.4621 -3.1335 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4397 -12.7630 -2.7439 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0704 -12.0218 -3.9381 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2280 -12.4374 -3.5443 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8488 -12.7781 -3.4691 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3719 -12.8594 -2.0193 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7066 -13.9935 -1.5441 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2606 -14.0586 -0.2208 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4868 -12.9877 0.6427 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1589 -11.8526 0.1775 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5966 -11.7885 -1.1434 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0583 -11.7526 -4.2783 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6651 -10.6171 -4.8239 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9123 -9.7006 -5.5636 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5484 -9.9085 -5.7652 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0636 -11.0422 -5.2227 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6867 -11.9551 -4.4846 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
2 5 1 0
3 2 1 0
4 2 1 0
5 10 2 0
5 6 1 0
6 7 2 0
7 8 1 0
8 11 1 0
9 8 2 0
10 9 1 0
11 13 1 0
11 12 2 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
16 21 1 0
17 18 1 0
18 19 1 0
19 20 1 0
21 20 1 0
22 23 1 0
22 19 1 0
23 24 1 0
24 25 2 0
24 29 1 0
25 26 1 0
26 27 2 0
28 27 1 0
29 28 2 0
30 23 1 0
31 30 2 0
32 31 1 0
33 32 2 0
33 34 1 0
34 35 2 0
35 30 1 0
M END
| 3,191 | 2.086858 | -1.523054 | -2.093378 | -5.447719 | -1.336079 | 4.11164 | -39,404.540144 |
2,342 | CC[C@@H](C)[C@H](O)[C@@H](C)C(=O)[C@@H](C)/C=C(\C)C[C@@H](C)[C@@H]1OC(=O)[C@@H]1C | RDKit 3D
24 24 0 0 1 0 0 0 0 0999 V2000
2.4716 2.7990 3.8606 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9997 2.8741 3.7681 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5971 4.2968 3.7357 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0915 4.2604 4.1145 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3173 5.2020 2.4986 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7278 4.8412 1.0447 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1832 4.3535 0.8882 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8180 3.8577 0.2916 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4251 2.8136 0.7771 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5340 4.2082 -1.1824 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0189 2.9921 -1.9694 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6651 5.4507 -1.3575 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4263 5.6838 -0.8923 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6395 4.7409 -0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7098 6.9620 -1.2851 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3282 7.9061 -0.1134 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5810 8.3615 0.6514 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5167 9.0666 -0.6566 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2814 10.0365 0.2884 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2708 11.0620 -0.2291 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0119 12.2065 -0.0235 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3070 10.2014 -1.1322 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4345 9.8185 1.7894 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9245 5.5382 2.4028 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
3 4 1 6
5 3 1 0
6 5 1 0
6 7 1 1
8 9 2 0
8 6 1 0
10 8 1 0
10 11 1 1
12 10 1 0
12 13 2 0
13 14 1 0
15 13 1 0
15 16 1 0
16 17 1 6
18 16 1 0
18 19 1 0
19 23 1 1
20 21 2 0
20 19 1 0
18 22 1 1
22 20 1 0
5 24 1 6
M END
| 3,192 | -0.064378 | -2.227353 | 1.389038 | -6.193311 | -0.438103 | 5.755208 | -29,482.606896 |
2,343 | CC[C@@H]1C(=O)O[C@@H]1[C@@H](C)C/C(C)=C\[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)CC | RDKit 3D
25 25 0 0 1 0 0 0 0 0999 V2000
2.9901 8.3712 4.6260 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8564 6.8421 4.6211 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6562 6.3745 5.4513 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4195 4.8799 5.8258 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5526 5.2318 7.2576 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7789 6.5527 6.9659 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0033 7.4414 7.7365 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3894 3.7702 5.4225 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2416 2.5781 6.3810 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1420 3.3831 3.9375 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9952 2.2305 3.4241 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2755 2.3584 3.0351 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1254 3.6109 3.0061 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3321 3.4919 3.9513 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5892 3.8574 1.5535 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7108 3.5541 1.1902 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6055 4.5685 0.6195 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8759 6.0838 0.7948 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7617 4.1571 -0.8694 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2696 2.7397 -1.2754 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1766 1.6006 -0.7815 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7874 2.4832 -0.9240 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1693 1.2846 -1.6551 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1509 5.1331 -1.7237 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3103 0.8842 3.3615 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 6
3 4 1 0
3 6 1 0
4 5 1 1
6 5 1 0
6 7 2 0
8 4 1 0
8 9 1 1
10 8 1 0
11 10 1 0
12 11 2 0
13 12 1 0
13 14 1 1
15 13 1 0
16 15 2 0
17 18 1 6
17 15 1 0
19 17 1 0
20 22 1 0
20 19 1 0
20 21 1 1
23 22 1 0
19 24 1 6
25 11 1 0
M END
| 3,193 | -3.301017 | -2.19214 | -1.919487 | -6.411002 | -0.824505 | 5.586497 | -30,552.646133 |
2,346 | Clc1ccc(CO[C@@H](Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1 | RDKit 3D
24 26 0 0 1 0 0 0 0 0999 V2000
-0.6755 0.9201 -0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6499 0.8518 0.3437 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4679 1.9742 0.2029 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9799 3.1573 -0.3462 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3531 3.2107 -0.7573 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1919 2.0997 -0.6339 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6257 2.1584 -1.0958 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4840 1.9005 0.0215 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8531 1.7477 -0.3088 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4688 0.8644 0.7970 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8824 -0.4625 0.8328 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2508 -1.5524 0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3153 -2.5212 0.3227 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3764 -2.0632 1.2228 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7447 -0.8307 1.4994 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5725 3.0891 -0.3956 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7466 3.2819 -1.1352 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4045 4.5103 -1.1809 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8738 5.5777 -0.4601 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7106 5.4293 0.2935 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0769 4.1896 0.3162 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6894 7.1297 -0.5086 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-7.4534 1.9521 -2.0557 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.1445 1.8927 0.7288 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
3 2 1 0
3 24 1 0
4 3 2 0
5 6 2 0
5 4 1 0
6 1 1 0
7 6 1 0
7 8 1 0
9 8 1 0
9 10 1 1
10 11 1 0
11 15 1 0
12 13 2 0
12 11 1 0
13 14 1 0
14 15 2 0
16 9 1 0
16 21 1 0
17 16 2 0
18 17 1 0
18 19 2 0
19 20 1 0
20 21 2 0
22 19 1 0
23 17 1 0
M END
| 3,198 | -2.650179 | 2.739986 | -1.357041 | -6.11984 | -1.085734 | 5.034106 | -61,504.523131 |
2,347 | CC1=N[C@H](c2ccccc2)C(=O)C1 | RDKit 3D
13 14 0 0 1 0 0 0 0 0999 V2000
1.1101 -0.6546 -0.6439 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4930 -0.1633 -0.3414 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4902 -0.9624 -0.2391 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7182 -0.2189 0.0561 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3127 1.2770 0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0501 2.2250 0.2074 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8001 1.3064 -0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4068 -0.6633 1.3417 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8590 -1.6658 2.1483 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5065 -2.0572 3.3222 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7024 -1.4487 3.7034 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2516 -0.4457 2.9010 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6103 -0.0557 1.7262 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 7 1 0
3 4 1 0
4 5 1 0
4 8 1 1
5 6 2 0
7 5 1 0
8 13 1 0
8 9 2 0
9 10 1 0
10 11 2 0
12 11 1 0
13 12 2 0
M END
| 3,200 | -2.448381 | -0.097197 | -0.381095 | -6.236849 | -0.889812 | 5.347037 | -15,122.956237 |
2,348 | CCc1cn([C@@H]2OC[C@@H](O)[C@@H]2CO)c(=O)[nH]c1=O | RDKit 3D
18 19 0 0 1 0 0 0 0 0999 V2000
3.3332 0.1439 -1.2284 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6071 0.0082 0.1216 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9380 -1.2684 0.8522 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7036 -1.3076 1.9684 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0271 -2.4671 2.6474 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5421 -3.7102 2.2367 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8033 -4.7542 2.8174 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7473 -3.6523 1.1070 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3916 -2.5263 0.3415 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6772 -2.6518 -0.6431 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8575 -2.4538 3.8794 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3799 -2.5819 3.6474 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8432 -1.1220 3.6896 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9025 -0.5411 4.7503 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6535 -1.2152 4.5461 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2290 -1.0675 4.0151 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8696 -3.3635 2.4243 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2728 -3.5609 2.4737 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
11 5 1 6
6 5 1 0
6 7 2 0
8 6 1 0
9 3 1 0
9 8 1 0
10 9 2 0
11 15 1 0
12 13 1 0
12 11 1 0
13 16 1 1
13 14 1 0
15 14 1 0
17 18 1 0
12 17 1 6
M END
| 3,201 | 2.248539 | 5.521022 | 2.103739 | -6.416445 | -1.025869 | 5.390575 | -24,882.935056 |
2,349 | O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1 | RDKit 3D
21 23 0 0 1 0 0 0 0 0999 V2000
-0.1118 0.8226 -0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0018 -0.3376 0.2572 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4895 -0.5752 0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3308 -0.9098 1.1585 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0399 -1.1899 2.0984 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8818 -1.5400 3.2371 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5799 -2.8813 3.0527 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8746 -3.0228 3.5670 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5383 -4.2499 3.4609 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9121 -5.3314 2.8492 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6244 -5.1792 2.3344 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9557 -3.9620 2.4327 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8380 -6.5392 1.5485 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.4805 -1.9183 4.1638 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0171 -0.6232 4.0832 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6205 0.3283 4.5134 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8329 -0.4570 3.4194 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0152 -1.5530 4.5342 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0599 -2.4985 4.4630 F 0 0 0 0 0 0 0 0 0 0 0 0
2.7846 -1.8193 5.6096 F 0 0 0 0 0 0 0 0 0 0 0 0
1.4202 -0.3705 4.7333 F 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0
1 2 1 0
3 2 1 0
3 4 1 0
4 5 3 0
6 5 1 6
6 17 1 0
6 18 1 0
7 6 1 0
7 8 1 0
8 14 1 0
9 8 2 0
10 9 1 0
11 12 1 0
11 10 2 0
12 7 2 0
13 11 1 0
15 14 1 0
15 16 2 0
17 15 1 0
18 21 1 0
18 20 1 0
19 18 1 0
M END
| 3,203 | -0.32189 | -2.215335 | -2.291799 | -6.38107 | -1.091177 | 5.289893 | -40,919.229801 |
2,351 | CCCCCCCCCCC/C=C/C/C=C/CCCC(=O)O | RDKit 3D
22 21 0 0 0 0 0 0 0 0999 V2000
1.5604 -0.9843 -9.6858 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0004 -1.3983 -9.3586 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5893 -0.7320 -8.1031 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7897 0.7861 -8.2255 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3774 1.4594 -6.9731 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8210 1.0591 -6.6345 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3837 1.8348 -5.4341 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7997 1.4239 -4.9964 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9052 1.7165 -6.0212 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3070 1.3790 -5.4944 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4607 1.7091 -6.4673 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4586 0.8904 -7.7309 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4148 0.0269 -8.0852 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4083 -0.8095 -9.3362 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5588 -0.5561 -10.2874 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4128 0.4702 -10.2347 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5395 0.6893 -11.2106 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3092 1.8713 -12.1784 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0201 3.2194 -11.4816 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1118 3.6194 -10.4993 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9886 3.6229 -9.3000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.3118 3.9557 -11.0569 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
4 3 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
9 10 1 0
9 8 1 0
11 10 1 0
12 11 1 0
13 12 2 0
14 13 1 0
15 16 2 0
15 14 1 0
17 16 1 0
18 19 1 0
18 17 1 0
19 20 1 0
20 21 2 0
22 20 1 0
M END
| 3,207 | -1.190465 | -0.739035 | -3.712795 | -6.389233 | 0.228576 | 6.617809 | -25,422.207186 |
2,354 | CC/C=C/C/C=C/C/C=C/CCCCCCCCCC(=O)O | RDKit 3D
22 21 0 0 0 0 0 0 0 0999 V2000
12.9277 -4.0061 -3.0917 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1359 -2.7030 -3.2959 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1515 -2.4383 -2.1886 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8295 -2.3317 -2.3450 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8173 -2.0675 -1.2495 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3352 -2.2324 0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3825 -1.2617 1.0699 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8804 -1.3981 2.4931 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6362 -2.6662 2.7904 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2827 -3.5625 3.7158 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9772 -4.8582 4.0633 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3406 -5.1271 3.4068 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4920 -4.2821 3.9753 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8672 -4.5862 3.3567 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0016 -4.1793 1.8806 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4237 -4.3266 1.3116 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9251 -5.7773 1.2476 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2747 -5.9506 0.5303 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4456 -5.1570 1.1538 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6267 -5.4229 2.6421 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4790 -4.5988 3.5091 O 0 0 0 0 0 0 0 0 0 0 0 0
19.9572 -6.7046 2.9760 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
2 3 1 0
4 3 2 0
4 5 1 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 1 0
9 10 2 0
10 11 1 0
12 13 1 0
12 11 1 0
14 13 1 0
15 14 1 0
16 15 1 0
17 16 1 0
18 19 1 0
18 17 1 0
19 20 1 0
20 22 1 0
20 21 2 0
M END
| 3,210 | -0.210251 | -1.742938 | -3.406839 | -6.307599 | 0.253066 | 6.560665 | -25,388.659341 |
2,356 | CCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O | RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
2.2468 -1.1193 4.5350 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4794 -0.6087 3.7810 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9597 0.7614 4.2799 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2407 1.2845 3.6065 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0825 1.6311 2.1179 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3689 2.1285 1.4353 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8926 3.4798 1.9412 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1260 3.9717 1.1707 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6632 5.3177 1.6762 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9380 5.8075 0.9694 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7218 6.1857 -0.5129 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9761 6.6846 -1.1821 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7872 5.8945 -1.9296 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0410 6.3922 -2.5967 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6822 5.5732 -3.2610 O 0 0 0 0 0 0 0 0 0 0 0 0
13.4151 7.7800 -2.4249 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6296 8.5897 -1.6743 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3561 8.0908 -1.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6970 8.8799 -0.3368 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8607 9.8865 -1.4365 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5511 4.5959 -2.1578 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 7 1 0
6 5 1 0
8 9 1 0
8 7 1 0
10 9 1 0
11 10 1 0
12 18 1 0
12 11 1 0
13 12 2 0
14 16 1 0
14 13 1 0
15 14 2 0
16 17 2 0
17 20 1 0
17 18 1 0
18 19 2 0
21 13 1 0
M END
| 3,218 | 1.993245 | 0.683485 | -0.982039 | -6.571549 | -3.148357 | 3.423192 | -26,241.449796 |
2,357 | CCOCCn1c(N2CCCN(C)CC2)nc2ccccc21 | RDKit 3D
22 24 0 0 0 0 0 0 0 0999 V2000
1.2743 3.4708 -5.0174 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7446 3.0978 -4.9251 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1114 3.0507 -3.5541 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4675 2.7137 -3.3496 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7015 2.6937 -1.8368 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0863 2.4016 -1.4969 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1324 3.3193 -1.5813 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1538 4.7107 -1.6717 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4078 5.3208 -1.7322 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5928 4.5638 -1.6994 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5617 3.1733 -1.6095 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3146 2.5435 -1.5531 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0040 1.1946 -1.4471 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6923 1.1470 -1.4281 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9206 -0.0153 -1.3850 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6424 -1.2119 -1.8431 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7185 -2.3982 -2.1381 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0564 -3.0036 -0.8822 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8331 -2.3693 -0.3833 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7926 -0.9059 -0.3851 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1328 -0.2033 -0.1461 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6098 -2.9093 -0.9545 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 14 1 0
7 12 2 0
7 6 1 0
8 7 1 0
9 10 1 0
9 8 2 0
10 11 2 0
11 12 1 0
12 13 1 0
13 14 2 0
14 15 1 0
15 21 1 0
16 15 1 0
17 16 1 0
17 18 1 0
18 19 1 0
20 19 1 0
20 21 1 0
22 19 1 0
M END
| 3,219 | -2.794099 | -0.480822 | -1.471383 | -5.42595 | -0.062586 | 5.363364 | -26,059.706489 |
2,358 | Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O | RDKit 3D
20 22 0 0 0 0 0 0 0 0999 V2000
0.9837 0.0965 0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4932 0.0797 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2272 1.2641 0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6313 1.2773 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3501 0.0583 0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5921 -1.1350 0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1983 -1.1274 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2646 -2.4637 0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6137 -3.5045 0.0175 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7564 -2.4998 0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3499 -3.7605 0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7403 -3.8615 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5204 -2.7056 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9267 -1.4394 0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5116 -1.3073 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8476 0.0296 0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4992 1.0655 0.0208 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7073 -0.3330 0.0061 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3947 -5.0548 -0.0062 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2925 2.4607 0.0140 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 7 2 0
2 3 1 0
3 4 2 0
4 5 1 0
4 20 1 0
5 16 1 0
6 8 1 0
6 5 2 0
7 6 1 0
8 9 2 0
10 15 2 0
10 8 1 0
11 10 1 0
12 13 1 0
12 11 2 0
13 14 2 0
14 18 1 0
14 15 1 0
15 16 1 0
16 17 2 0
19 12 1 0
M END
| 3,220 | -1.417742 | -0.46125 | -0.034405 | -6.193311 | -2.429977 | 3.763335 | -25,952.37267 |
2,359 | CCOc1c(N2CCOCC2)cnn(C)c1=O | RDKit 3D
17 18 0 0 0 0 0 0 0 0999 V2000
1.5038 -2.6693 -1.0881 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9252 -2.6490 -0.5589 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6449 -1.6348 -1.3022 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9942 -1.5566 -1.1510 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6105 -0.3453 -0.8890 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0489 -0.3425 -0.8905 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8037 -1.3804 -1.1119 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1832 -2.5495 -1.3513 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7992 -2.7472 -1.4194 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3527 -3.8597 -1.7156 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0444 -3.6963 -1.6311 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9732 0.8633 -0.5837 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6120 0.8892 -0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4046 2.2145 0.6914 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6355 3.3274 -0.1626 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9634 3.3122 -0.6644 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2473 2.0265 -1.4387 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 2 0
5 12 1 0
6 5 1 0
7 6 2 0
8 7 1 0
9 8 1 0
9 4 1 0
10 9 2 0
11 8 1 0
12 13 1 0
13 14 1 0
15 14 1 0
16 15 1 0
17 16 1 0
17 12 1 0
M END
| 3,221 | 0.34508 | 1.418806 | 1.268678 | -5.695343 | -1.080292 | 4.615051 | -22,293.794309 |
2,360 | CCOC(=O)[C@@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@@H]1C(=O)O | RDKit 3D
27 28 0 0 1 0 0 0 0 0999 V2000
4.8434 0.7496 -1.1523 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8458 1.4271 -0.2296 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9585 0.8600 1.1118 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5449 1.5772 2.0722 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9459 2.7280 1.9387 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7840 0.7862 3.3653 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7845 -0.3471 3.6245 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3360 0.1410 3.8288 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3764 -0.9975 4.1066 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7708 -1.6921 3.0507 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0869 -2.7649 3.2954 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3552 -3.1620 4.6067 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2398 -2.4780 5.6681 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0975 -1.4056 5.4175 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1565 0.2537 3.3890 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2490 1.2282 3.4066 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4978 0.5687 4.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6158 1.7122 1.9881 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5667 0.9179 1.0460 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0314 2.9995 1.8196 N 0 0 0 0 0 0 0 0 0 0 0 0
8.1447 4.0300 2.8730 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7148 5.2484 2.1253 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5053 4.6236 0.9648 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6146 3.4381 0.5446 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5996 3.8810 -0.5314 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9946 4.2787 -1.6031 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2915 3.8461 -0.2378 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 6 1 0
5 4 2 0
6 15 1 0
6 7 1 6
7 8 1 0
8 9 1 0
9 14 2 0
10 11 2 0
10 9 1 0
11 12 1 0
12 13 2 0
14 13 1 0
15 16 1 0
16 17 1 6
18 16 1 0
19 18 2 0
20 18 1 0
20 21 1 0
22 21 1 0
23 22 1 0
24 23 1 0
24 20 1 0
25 27 1 0
24 25 1 6
26 25 2 0
M END
| 3,222 | 0.018197 | -0.224411 | 4.682335 | -6.340253 | -0.31021 | 6.030043 | -34,413.202079 |
2,361 | [O][S@@H]1OC[C@@H]2[C@H](CO1)[C@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl | RDKit 3D
19 21 0 0 1 0 0 0 0 0999 V2000
0.2135 1.7556 0.3607 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7995 0.5871 -0.4352 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0528 -0.8009 -0.3510 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2008 -0.8793 0.5238 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2628 -0.1012 -0.0531 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3967 1.4659 0.5546 S 0 0 2 0 0 0 0 0 0 0 0 0
-3.5367 2.0338 -0.1555 O 0 0 0 0 0 1 0 0 0 0 0 0
-1.0514 2.1539 -0.1938 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1935 -1.7742 0.1077 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5929 -1.3827 1.5335 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2259 -0.2023 1.4638 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2613 0.2139 -0.0096 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4309 -1.2002 -0.6662 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9790 -2.0088 -0.2728 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.2459 -1.2065 -2.4502 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.4824 1.4300 -0.4453 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.8099 0.7576 2.7592 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.1823 -2.2763 2.9383 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.8357 -3.4951 -0.1556 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2 3 1 0
2 12 1 0
2 1 1 1
3 9 1 0
3 4 1 1
5 4 1 0
5 6 1 0
6 7 1 6
8 1 1 0
8 6 1 0
9 19 1 1
9 10 1 0
10 18 1 0
11 10 2 0
11 17 1 0
12 16 1 1
12 11 1 0
13 14 1 0
13 12 1 0
13 9 1 0
15 13 1 0
M RAD 1 7 2
M END
| 3,224 | 1.646276 | -0.738434 | 2.316301 | -7.559323 | -1.586424 | 5.972899 | -101,538.716287 |
2,362 | O=C(O)[C@@H]1[C@H](C(=O)O)[C@H]2CC[C@@H]1O2 | RDKit 3D
13 14 0 0 1 0 0 0 0 0999 V2000
-1.1456 -0.8439 -0.3225 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1889 0.6763 -0.6695 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0217 1.2180 0.1817 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3497 0.9132 -0.4750 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3698 -0.6612 -0.3534 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1246 -0.9122 0.5392 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0161 0.3154 1.3127 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6311 -1.3626 0.1820 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5600 -2.3181 0.9168 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8252 -0.9505 -0.2886 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5100 1.5688 0.2742 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4872 1.9920 -0.3104 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4153 1.5987 1.6093 O 0 0 0 0 0 0 0 0 0 0 0 0
6 1 1 6
2 1 1 0
3 2 1 6
3 7 1 0
4 5 1 0
4 3 1 0
4 11 1 1
5 8 1 1
5 6 1 0
6 7 1 0
8 9 2 0
10 8 1 0
11 13 1 0
12 11 2 0
M END
| 3,225 | -5.767214 | 0.856042 | -2.964689 | -7.559323 | -0.375517 | 7.183806 | -18,693.956961 |
2,363 | FC(F)OC(F)(F)[C@@H](F)Cl | RDKit 3D
10 9 0 0 1 0 0 0 0 0999 V2000
-0.3158 1.8855 1.3701 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3437 1.1485 0.1857 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9878 -0.0229 0.5418 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2800 0.0513 1.0452 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2725 0.6442 2.2736 F 0 0 0 0 0 0 0 0 0 0 0 0
2.6908 -1.2121 1.1906 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.5712 0.8200 -0.7329 F 0 0 0 0 0 0 0 0 0 0 0 0
1.2257 2.0207 -0.3854 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.9035 3.0115 0.8840 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.5395 0.8544 2.1670 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0
2 3 1 0
2 1 1 0
3 4 1 0
4 6 1 0
4 5 1 0
7 2 1 0
8 2 1 0
1 9 1 6
M END
| 3,226 | 1.916978 | 0.759312 | 0.047597 | -8.830094 | -0.057144 | 8.772951 | -31,296.565452 |
2,365 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21 | RDKit 3D
23 25 0 0 0 0 0 0 0 0999 V2000
2.5837 1.0722 1.3296 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7250 1.2600 0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4964 1.7580 -1.0767 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0036 0.8788 -1.9784 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7651 1.2292 -3.0609 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0822 2.6245 -3.3039 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7682 3.0189 -4.2747 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5328 3.5527 -2.3200 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7264 4.9440 -2.4329 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1911 5.7813 -1.4970 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4625 5.2649 -0.3756 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2645 3.9409 -0.2908 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7603 3.1216 -1.2247 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9011 6.0651 0.5860 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9789 5.5007 1.5785 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6570 5.3596 2.9446 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1575 6.6720 3.3554 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1303 7.1950 2.3977 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4634 7.3519 1.0251 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3220 7.1197 -1.6680 F 0 0 0 0 0 0 0 0 0 0 0 0
4.2356 0.1221 -3.9574 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9656 -1.0444 -3.7426 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9714 0.5069 -5.0048 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 2 0
6 5 1 0
6 8 1 0
7 6 2 0
8 13 2 0
9 8 1 0
9 10 2 0
10 11 1 0
11 12 2 0
11 14 1 0
13 3 1 0
13 12 1 0
14 19 1 0
14 15 1 0
15 16 1 0
16 17 1 0
18 17 1 0
19 18 1 0
20 10 1 0
21 22 2 0
21 5 1 0
23 21 1 0
M END
| 3,229 | -3.376637 | 4.79938 | 8.870113 | -6.054533 | -1.749692 | 4.304841 | -30,650.502977 |
2,366 | C=C1C(=O)[C@]23CC[C@@H]4[C@@](C)(CCC[C@]4(C)C(=O)O)[C@@H]2CC[C@H]1C3 | RDKit 3D
23 26 0 0 1 0 0 0 0 0999 V2000
4.0692 0.0702 -2.6569 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8051 -0.3721 -1.3681 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7083 -0.8740 -0.3896 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2624 -2.3032 -0.6976 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3787 -3.2992 -0.3745 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7941 -2.9098 -0.9408 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8241 -1.5379 -1.7551 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2834 -1.0234 -1.8806 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3816 0.3646 -2.5145 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6992 1.4449 -1.6577 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5895 0.8176 -0.7236 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7274 1.9296 -0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5998 3.0212 0.5728 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7492 3.4797 -0.3556 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6305 2.2589 -0.7189 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2105 3.8627 -1.7165 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8646 5.0570 -2.2030 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1534 2.6038 -2.5330 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8074 2.5311 -3.6978 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2562 -4.0326 -1.8934 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7987 -2.8685 0.2304 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8060 -3.5288 0.2897 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5125 -2.0160 1.2600 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6
2 11 1 0
2 3 1 0
4 3 1 0
4 5 1 0
6 20 1 6
6 5 1 0
6 21 1 0
7 2 1 0
7 6 1 0
7 8 1 1
9 8 1 0
10 9 1 6
10 18 1 0
10 11 1 0
10 15 1 0
11 12 1 6
12 13 1 0
14 13 1 1
15 14 1 0
16 14 1 0
17 16 2 0
18 16 1 0
19 18 2 0
21 22 2 0
21 23 1 0
M END
| 3,232 | -3.04527 | 2.312591 | 0.731813 | -6.612367 | -1.621799 | 4.990568 | -27,337.772176 |
2,369 | CCc1ccc(C(=O)[C@@H](C)CN2CCCCC2)cc1 | RDKit 3D
19 20 0 0 1 0 0 0 0 0999 V2000
6.9322 -1.0996 1.4955 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7231 -0.1671 1.6977 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2581 0.4751 0.4091 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3174 -0.1628 -0.4150 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9165 0.4040 -1.6180 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4383 1.6384 -2.0406 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3765 2.2805 -1.2185 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7791 1.7044 -0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9647 2.1924 -3.3509 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1838 1.5498 -4.0409 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5133 3.5322 -3.8640 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7923 3.2657 -4.6853 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4417 4.2494 -4.7014 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3041 4.6577 -3.8717 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3745 6.0356 -3.3775 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9720 7.0956 -4.4221 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5822 6.7824 -4.9999 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5224 5.3372 -5.5207 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9809 4.3565 -4.4254 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
3 2 1 0
4 3 2 0
5 4 1 0
6 5 2 0
6 7 1 0
7 8 2 0
8 3 1 0
9 6 1 0
10 9 2 0
11 9 1 0
11 12 1 6
13 14 1 0
13 11 1 0
14 15 1 0
16 15 1 0
17 16 1 0
18 17 1 0
18 19 1 0
19 14 1 0
M END
| 3,236 | 1.77054 | 0.966084 | 1.673883 | -5.194653 | -1.308868 | 3.885786 | -21,574.545942 |
2,370 | CC(C)C[C@H](NC(=O)[C@H](O)[C@H](N)Cc1ccccc1)C(=O)O | RDKit 3D
22 22 0 0 1 0 0 0 0 0999 V2000
1.0991 -2.4348 -0.2306 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5478 -2.0042 -0.5071 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6050 -1.0274 -1.6917 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1663 -1.4127 0.7760 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6552 -1.0698 0.6975 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1404 -0.3375 1.9758 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4321 -0.1325 2.9328 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4201 0.0685 1.9371 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4554 -2.2785 0.4666 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6989 -2.2640 -0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3290 -1.2138 -0.2632 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2931 -3.6511 -0.3450 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6576 -3.9098 0.3475 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7907 -2.9215 -0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1275 -3.3759 0.5410 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6207 -2.8710 1.7523 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8357 -3.3182 2.2759 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5802 -4.2810 1.5936 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1030 -4.7910 0.3840 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8885 -4.3417 -0.1341 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3658 -4.0700 1.7819 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3979 -4.6822 0.0454 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
2 4 1 0
3 2 1 0
5 4 1 1
5 6 1 0
6 7 2 0
8 6 1 0
9 5 1 0
10 9 1 0
11 10 2 0
12 10 1 0
12 22 1 1
12 13 1 0
13 21 1 1
14 13 1 0
14 15 1 0
15 16 2 0
16 17 1 0
18 17 2 0
19 18 1 0
20 19 2 0
20 15 1 0
M END
| 3,238 | 1.634149 | -3.505576 | -2.153015 | -6.762029 | -0.291162 | 6.470867 | -28,152.639163 |
2,371 | CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@@]4(C)[C@@H]3CC[C@@]12C | RDKit 3D
28 31 0 0 1 0 0 0 0 0999 V2000
5.4703 1.0184 -0.7283 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6784 1.7177 -0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3585 3.1956 0.1862 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1508 1.0212 1.2070 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6669 -0.4152 1.0212 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2069 -1.0863 2.3083 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7382 -1.0166 2.5119 C 0 0 1 0 0 0 0 0 0 0 0 0
10.2585 0.4303 2.6150 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2375 -2.0259 3.5921 C 0 0 1 0 0 0 0 0 0 0 0 0
11.7660 -2.1893 3.6513 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9512 -3.1613 4.8185 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0130 -2.5961 5.9138 C 0 0 2 0 0 0 0 0 0 0 0 0
9.7857 -1.9800 5.1138 C 0 0 1 0 0 0 0 0 0 0 0 0
9.4103 -0.5815 5.6541 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5780 -0.4848 7.1757 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0768 -0.4476 7.5045 C 0 0 2 0 0 0 0 0 0 0 0 0
11.8321 -1.6854 6.8921 C 0 0 1 0 0 0 0 0 0 0 0 0
12.4512 -2.5994 7.9694 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3339 -1.8586 8.9927 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9487 -0.3763 9.1854 C 0 0 1 0 0 0 0 0 0 0 0 0
11.4230 -0.1180 9.0014 C 0 0 1 0 0 0 0 0 0 0 0 0
11.1639 1.3988 9.2417 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7105 1.9329 10.5759 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2147 1.6597 10.7302 C 0 0 1 0 0 0 0 0 0 0 0 0
13.5140 0.1693 10.5101 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9977 2.4941 9.8686 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5671 -0.9253 10.0048 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5687 -2.9135 5.3085 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
5 4 1 0
5 6 1 0
6 7 1 0
7 8 1 1
7 9 1 0
9 10 1 1
9 13 1 0
10 11 1 0
12 11 1 6
12 17 1 0
13 28 1 6
13 14 1 0
13 12 1 0
14 15 1 0
16 15 1 1
16 21 1 0
17 16 1 0
17 18 1 1
18 19 1 0
20 19 1 1
20 25 1 0
21 20 1 0
21 22 1 0
21 27 1 1
22 23 1 0
23 24 1 0
25 24 1 0
24 26 1 6
M END
| 3,240 | -1.140069 | -1.424333 | -0.794526 | -6.851827 | 1.439482 | 8.291309 | -30,830.677912 |
2,373 | COc1cc(C)nc(-n2nc(C)cc2OC)n1 | RDKit 3D
17 18 0 0 0 0 0 0 0 0999 V2000
0.7198 0.3452 -0.7466 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1893 0.5369 -0.4834 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7767 1.7925 -0.4506 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1586 1.8246 -0.1933 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8769 0.7312 0.0236 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2018 -0.4232 -0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9094 -0.5908 -0.2938 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9707 -1.5885 0.1606 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5629 -2.8601 0.5162 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6913 -3.6486 0.5734 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7602 -2.7710 0.2338 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3389 -1.5423 -0.0084 N 0 0 0 0 0 0 0 0 0 0 0 0
8.2178 -3.0998 0.1293 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2732 -3.1205 0.7738 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0018 -4.4555 1.1906 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7577 3.0254 -0.1594 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1694 3.0447 0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 7 1 0
3 4 1 0
4 16 1 0
4 5 2 0
6 5 1 0
6 8 1 0
7 6 2 0
8 9 1 0
9 10 2 0
9 14 1 0
11 10 1 0
12 8 1 0
12 11 2 0
13 11 1 0
14 15 1 0
16 17 1 0
M END
| 3,242 | -1.240466 | -1.26839 | 0.817911 | -5.782419 | -0.579603 | 5.202817 | -21,688.330382 |
2,376 | CN1CC[C@@]2(C)C[C@H](Cc3ccc(O)cc32)C1 | RDKit 3D
17 19 0 0 1 0 0 0 0 0999 V2000
0.8010 -0.6125 0.1703 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3050 -0.2928 -0.0053 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0533 -0.8578 1.2328 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5642 -0.6182 1.3222 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9613 0.7980 1.3136 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0642 1.3298 -0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7230 1.7591 -0.7151 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4518 1.2477 -0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6751 1.3142 -2.1841 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4596 -0.1820 -2.3147 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8254 -0.9322 -1.3061 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6671 -2.3154 -1.4965 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1104 -2.9511 -2.6551 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7351 -2.2067 -3.6598 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9037 -0.8419 -3.4714 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9636 -4.2980 -2.8617 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2119 0.9951 2.0427 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1
2 3 1 0
3 4 1 0
5 4 1 0
5 17 1 0
6 5 1 0
7 6 1 1
7 8 1 0
8 2 1 0
9 7 1 0
10 9 1 0
10 11 2 0
11 2 1 0
12 11 1 0
13 12 2 0
14 15 2 0
14 13 1 0
15 10 1 0
16 13 1 0
M END
| 3,246 | -0.116937 | 0.084598 | 1.238995 | -5.54568 | 0.04898 | 5.594661 | -19,434.565748 |
2,380 | C[C@@H](CO)NC(=O)[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@@H]2N(C)C1 | RDKit 3D
24 27 0 0 1 0 0 0 0 0999 V2000
4.8176 4.0924 -2.2861 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8272 3.5803 -3.3205 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8256 2.5798 -2.7127 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8060 2.1619 -3.6511 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1698 3.0145 -4.5140 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3303 1.9337 -4.5141 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0817 1.2802 -3.5060 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7484 1.5886 -5.8980 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5660 0.6298 -5.7719 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1165 0.2076 -7.1006 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1184 -0.6119 -7.8002 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7328 -0.7523 -9.3086 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8197 -1.4590 -10.0633 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8864 -2.2118 -11.2078 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2120 -2.5793 -11.4429 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0167 -2.0688 -10.4417 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3904 -2.1159 -10.1764 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8346 -1.4534 -9.0298 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9637 -0.7659 -8.1585 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5930 -0.7081 -8.4225 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1524 -1.3723 -9.5739 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5397 -0.0497 -7.6205 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7990 0.9700 -6.7874 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8243 -0.4642 -7.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
2 3 1 0
2 1 1 1
4 3 1 0
5 2 1 0
6 5 1 0
6 7 2 0
8 9 1 0
8 6 1 1
10 24 1 0
10 9 1 0
11 22 1 0
11 10 1 0
11 12 1 6
13 21 1 0
13 12 1 0
14 13 2 0
15 14 1 0
15 16 1 0
16 17 1 0
16 21 2 0
17 18 2 0
18 19 1 0
20 19 2 0
20 22 1 0
21 20 1 0
22 23 2 0
23 8 1 0
M END
| 3,250 | -1.183564 | 0.178637 | -4.00013 | -5.213701 | -0.772803 | 4.440898 | -28,641.659726 |
2,381 | CN1C[C@@H](C(=O)N[C@@]2(C)O[C@]3(O)[C@H]4CCCN4C(=O)[C@@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@@H]21 | RDKit 3D
43 50 0 0 1 0 0 0 0 0999 V2000
1.7640 1.2958 -1.8641 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8030 0.6065 -0.9891 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8014 -0.2158 -1.8427 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5143 -1.0390 -2.6941 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0470 0.1909 -1.4687 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2928 -0.2378 -2.1103 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4996 0.6003 -1.6373 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6457 0.1922 -1.8040 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2394 1.8184 -1.0976 N 0 0 0 0 0 0 0 0 0 0 0 0
8.3274 2.6664 -0.5877 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5907 3.9150 -0.0779 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2008 3.3829 0.3197 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9086 2.3470 -0.7735 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9844 1.1762 -0.4107 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6519 1.6170 -0.3875 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3420 0.5478 0.8008 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5698 -1.7590 -2.0099 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5082 -2.3640 -0.6236 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3964 -3.1273 -0.2431 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3302 -3.7238 1.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3794 -3.5557 1.9228 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4924 -2.7955 1.5558 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5592 -2.2081 0.2924 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2229 -0.2693 0.0107 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3543 0.1601 0.9924 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8443 1.2707 1.0067 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1067 -0.8465 2.1261 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1864 -0.6544 3.2040 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0291 -1.6429 4.2668 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2626 -3.0206 3.8043 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7511 -4.0323 4.8804 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8525 -5.4378 4.3666 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9786 -6.6814 4.9312 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9752 -7.6482 3.9249 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8499 -7.0327 2.6937 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7825 -7.4952 1.3743 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6492 -6.5305 0.3730 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5898 -5.1475 0.6461 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6507 -4.6799 1.9620 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7800 -5.6512 2.9624 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6241 -3.2761 2.4265 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0790 -2.2863 1.6991 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8625 -1.2863 5.4111 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6
2 15 1 0
2 24 1 0
3 5 1 0
3 2 1 0
4 3 2 0
5 14 1 0
6 17 1 1
6 7 1 0
6 5 1 0
7 9 1 0
8 7 2 0
9 13 1 0
9 10 1 0
10 11 1 0
11 12 1 0
13 14 1 0
13 12 1 1
14 15 1 0
14 16 1 1
17 18 1 0
18 19 2 0
18 23 1 0
19 20 1 0
20 21 2 0
22 21 1 0
23 22 2 0
24 25 1 0
25 26 2 0
27 25 1 6
27 28 1 0
28 29 1 0
29 43 1 0
30 29 1 0
30 31 1 1
32 31 1 0
32 33 2 0
34 33 1 0
35 40 2 0
35 34 1 0
36 35 1 0
37 38 1 0
37 36 2 0
38 39 2 0
39 41 1 0
39 40 1 0
40 32 1 0
41 30 1 0
42 27 1 0
42 41 2 0
M END
| 3,251 | 1.196659 | -0.23705 | 4.015364 | -5.308941 | -0.876207 | 4.432735 | -52,477.163645 |
2,387 | CCC(=O)Oc1ccc2c(c1)CC[C@H]1[C@H]3CC[C@H](OC(=O)CC)[C@]3(C)CC[C@@H]21 | RDKit 3D
28 31 0 0 1 0 0 0 0 0999 V2000
3.5128 5.5884 0.8560 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8751 5.1476 2.1862 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7461 3.6379 2.2519 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7690 3.0123 1.9000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8946 3.0774 2.7036 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9712 1.6256 2.7434 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4326 1.2345 2.4013 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1349 0.8861 3.7468 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1335 1.3708 4.8064 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7396 1.0788 4.1819 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6641 1.7748 5.0348 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7891 1.3776 6.5202 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1942 1.6716 7.1137 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3302 1.0084 6.2878 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4736 -0.4772 6.6581 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8992 -0.5983 8.1254 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0423 0.2330 9.0634 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2664 1.3083 8.5922 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5377 2.0666 9.5213 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5638 1.7825 10.8825 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3349 0.7115 11.3289 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0632 -0.0616 10.4335 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2715 0.4178 12.6954 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4217 0.2386 13.4215 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5350 0.3134 12.9626 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0749 -0.0730 14.8631 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3236 -1.4067 15.0182 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3885 -0.4185 4.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 5 1 0
4 3 2 0
6 5 1 1
6 10 1 0
7 6 1 0
7 8 1 0
9 8 1 6
9 14 1 0
10 28 1 6
10 9 1 0
10 11 1 0
11 12 1 0
13 12 1 6
13 18 1 0
14 15 1 6
14 13 1 0
15 16 1 0
16 17 1 0
17 22 2 0
18 17 1 0
18 19 2 0
19 20 1 0
20 21 2 0
21 23 1 0
22 21 1 0
23 24 1 0
24 26 1 0
25 24 2 0
26 27 1 0
M END
| 3,265 | 0.286664 | 0.087311 | 0.349342 | -6.174263 | -0.182316 | 5.991947 | -33,599.860898 |
2,389 | CCCCC(=O)O[C@H]1CC[C@@H]2[C@@H]3CCc4cc(O)ccc4[C@@H]3CC[C@@]12C | RDKit 3D
26 29 0 0 1 0 0 0 0 0999 V2000
5.5026 9.7701 -0.7556 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5104 8.7761 -1.3446 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6896 7.4894 -0.5235 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4270 6.6053 -0.4693 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6660 5.3071 0.2763 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6596 4.2023 -0.2241 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9123 5.5423 1.5879 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2012 4.3912 2.4281 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7212 4.0709 2.3853 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3489 4.7219 3.6549 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2087 5.5854 4.2199 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9212 4.7715 3.9045 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6946 5.6627 4.1715 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7405 6.2636 5.5913 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0421 7.0608 5.8807 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3179 6.2134 5.6200 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6055 5.2865 6.8120 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9075 6.1283 8.0571 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8714 7.2091 8.3096 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0241 7.6646 7.2802 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1310 8.7050 7.5703 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0534 9.2832 8.8339 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8904 8.8142 9.8515 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7914 7.7851 9.5821 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8721 9.3266 11.1222 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7804 3.4340 4.6692 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 1 0
5 7 1 0
6 5 2 0
8 7 1 6
8 12 1 0
9 8 1 0
9 10 1 0
11 10 1 1
11 16 1 0
12 13 1 0
12 11 1 0
12 26 1 1
13 14 1 0
15 14 1 1
15 20 1 0
16 15 1 0
16 17 1 1
17 18 1 0
18 19 1 0
19 24 2 0
20 21 2 0
20 19 1 0
21 22 1 0
22 23 2 0
23 25 1 0
24 23 1 0
M END
| 3,267 | -0.315658 | 2.200494 | 0.607873 | -5.695343 | 0.040817 | 5.73616 | -30,515.507656 |
2,390 | C[C@]12CC[C@H]3c4ccc(O)cc4CC[C@H]3[C@H]1C[C@@H](O)[C@@H]2O | RDKit 3D
21 24 0 0 1 0 0 0 0 0999 V2000
1.4879 -0.6367 -0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8595 0.0623 -0.2046 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6370 1.3885 -0.9588 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9035 2.0122 -1.5531 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6802 0.9964 -2.4227 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1124 -0.2238 -1.5766 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8816 -0.8973 -0.8900 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2538 -1.8926 0.2415 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0483 -1.1419 1.5923 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4795 0.2501 1.2080 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6249 0.8399 2.1760 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1934 -1.0908 2.4332 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3180 0.1752 -0.6997 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5231 0.5094 -1.5889 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1865 1.4535 -2.7283 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8549 1.6487 -3.1396 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6148 2.4916 -4.2330 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6471 3.1367 -4.9076 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9662 2.9420 -4.4847 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2261 2.1034 -3.4016 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0362 3.5419 -5.0941 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1
2 10 1 0
3 2 1 0
4 3 1 0
5 6 1 0
5 4 1 1
6 7 1 0
6 13 1 1
7 2 1 0
7 8 1 1
8 9 1 0
9 12 1 6
10 9 1 0
10 11 1 1
14 13 1 0
15 14 1 0
16 15 2 0
16 5 1 0
17 16 1 0
18 19 1 0
18 17 2 0
19 20 2 0
20 15 1 0
21 19 1 0
M END
| 3,269 | -1.345741 | -0.143393 | -2.870732 | -5.76065 | -0.035375 | 5.725275 | -25,198.304353 |
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