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
|
|---|---|---|---|---|---|---|---|---|---|---|
2,392 | C[C@]12CC[C@H]3c4ccc(OCc5ccccc5)cc4CC[C@H]3[C@H]1C[C@@H](O)[C@@H]2O | RDKit 3D
28 32 0 0 1 0 0 0 0 0999 V2000
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27 26 1 0
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M END
| 3,271 | 0.776685 | 0.097682 | -2.382732 | -5.757929 | -0.165989 | 5.59194 | -32,554.863118 |
2,393 | CCC(=O)Oc1ccc2c(c1)CC[C@H]1[C@H]3C[C@H](OC(=O)CC)[C@@H](OC(=O)CC)[C@@]3(C)CC[C@@H]21 | RDKit 3D
33 36 0 0 1 0 0 0 0 0999 V2000
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8.5550 1.3525 -3.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1435 2.1244 -4.2039 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0827 2.6058 -5.2403 C 0 0 2 0 0 0 0 0 0 0 0 0
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6.4011 3.2153 -7.5265 C 0 0 0 0 0 0 0 0 0 0 0 0
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10.7283 1.4753 -6.1644 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.0150 4.4547 -9.5761 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.2693 4.3812 -12.3406 O 0 0 0 0 0 0 0 0 0 0 0 0
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4.2467 5.3549 -14.0919 C 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
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6 5 1 1
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15 16 1 0
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22 20 1 0
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25 13 1 0
26 27 1 0
26 25 2 0
27 28 2 0
28 12 1 0
29 27 1 0
30 29 1 0
31 30 2 0
32 30 1 0
33 32 1 0
M END
| 3,272 | -0.762492 | 0.861795 | 0.979964 | -6.174263 | -0.163268 | 6.010995 | -40,870.675457 |
2,395 | C[C@]12CC[C@H]3c4ccc(OC(=O)CCC(=O)O)cc4CC[C@H]3[C@H]1CCC2=O | RDKit 3D
27 30 0 0 1 0 0 0 0 0999 V2000
1.5026 -1.7916 0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3691 -0.5514 -0.2272 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9368 0.0865 -1.5697 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.9021 -0.8570 -0.1810 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5425 0.2406 0.7196 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4373 0.6395 1.7077 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1461 0.4664 0.9163 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.7507 0.4198 -2.9613 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5223 1.0839 -2.7568 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4890 2.4789 -2.8527 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6412 3.2118 -3.1451 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8361 2.5336 -3.3403 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9078 1.1469 -3.2414 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9860 3.3214 -3.5412 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8053 3.0919 -4.5876 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5987 2.2481 -5.4414 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0001 4.0215 -4.5444 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7773 4.1196 -5.8715 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7202 2.9456 -6.1620 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9195 3.0780 -6.2302 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1368 1.7463 -6.3459 O 0 0 0 0 0 0 0 0 0 0 0 0
2 7 1 0
2 1 1 1
2 10 1 0
3 2 1 0
4 3 1 0
5 4 1 1
5 6 1 0
6 12 1 1
6 7 1 0
7 8 1 6
8 9 1 0
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10 9 1 0
13 12 1 0
14 13 1 0
14 15 2 0
15 5 1 0
16 15 1 0
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18 19 2 0
18 17 1 0
19 14 1 0
20 18 1 0
21 23 1 0
21 20 1 0
22 21 2 0
24 23 1 0
25 24 1 0
26 25 2 0
27 25 1 0
M END
| 3,274 | -3.708382 | -0.311917 | 2.396966 | -6.536175 | -0.906139 | 5.630036 | -33,474.341756 |
2,398 | CCOC(=O)c1cnc2c(cnn2CC)c1NN=C(C)C | RDKit 3D
21 22 0 0 0 0 0 0 0 0999 V2000
3.4834 -0.2059 -1.4107 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4643 -0.3920 -0.2854 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0224 -0.0962 1.0261 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3687 -0.9794 1.9997 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2092 -2.3171 1.9319 N 0 0 0 0 0 0 0 0 0 0 0 0
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4.1873 -2.3408 4.1762 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.9082 -0.2181 3.0637 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8345 1.1278 2.5988 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3098 1.1895 1.3865 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8730 -0.3113 5.3089 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0336 1.0451 5.3615 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5422 1.5337 6.4398 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.7209 3.0248 6.4994 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6046 -3.1731 5.3094 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.3902 -4.4931 5.1119 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7763 -5.3904 6.1784 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2473 -5.7674 6.0846 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 11 1 0
3 4 1 0
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9 8 1 0
10 9 1 0
11 10 2 0
12 13 1 0
13 14 2 0
14 16 1 0
14 15 1 0
17 18 2 0
19 17 1 0
19 20 1 0
21 20 1 0
M END
| 3,277 | 1.480222 | -0.740611 | 2.858884 | -5.540238 | -1.077571 | 4.462667 | -26,371.703812 |
2,399 | C=C(CC)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl | RDKit 3D
19 19 0 0 0 0 0 0 0 0999 V2000
2.3362 0.5872 -0.4051 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6638 1.3174 -0.6735 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3160 1.8461 0.5841 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4165 3.1554 0.8625 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9365 0.8172 1.4802 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1360 -0.3185 1.0785 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2874 1.1838 2.9067 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5499 0.9122 3.4679 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7899 1.1535 4.8260 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7578 1.6526 5.6462 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5028 1.9157 5.0978 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2876 1.6911 3.7402 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0773 1.8378 6.9660 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1642 2.5564 7.7950 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0375 1.6708 8.3412 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0006 2.1286 8.7488 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3193 0.3551 8.3745 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3465 0.8532 5.5457 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7.8489 0.3288 2.4631 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
2 3 1 0
3 4 2 0
3 5 1 0
5 7 1 0
6 5 2 0
7 8 2 0
7 12 1 0
8 9 1 0
9 18 1 0
9 10 2 0
10 13 1 0
11 10 1 0
12 11 2 0
13 14 1 0
14 15 1 0
15 17 1 0
15 16 2 0
19 8 1 0
M END
| 3,278 | -0.01784 | 3.523268 | -0.893856 | -6.919855 | -1.972825 | 4.94703 | -46,908.656324 |
2,400 | CC[C@@H](CO)NCCN[C@@H](CC)CO | RDKit 3D
14 13 0 0 1 0 0 0 0 0999 V2000
2.5093 -2.0679 -2.2593 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7689 -1.2064 -2.4106 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0269 -1.7979 -1.7579 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2824 -1.0547 -2.2267 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4706 -1.3303 -3.6118 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9496 -1.7022 -0.2909 N 0 0 0 0 0 0 0 0 0 0 0 0
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5.9549 -2.3089 1.8811 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7219 -1.8720 2.5440 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8497 -1.6098 3.9929 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8139 -0.5497 4.4033 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9089 -0.1005 5.8647 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6329 -2.9549 4.7129 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4009 -3.5338 4.3262 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 6
3 6 1 0
4 3 1 0
5 4 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 1
10 13 1 0
11 12 1 0
14 13 1 0
M END
| 3,279 | 1.98616 | 2.167991 | -1.116947 | -6.076302 | 1.834047 | 7.91035 | -17,835.154225 |
2,401 | CCOc1ccc(Cc2nccc3cc(OCC)c(OCC)cc23)cc1OCC | RDKit 3D
29 31 0 0 0 0 0 0 0 0999 V2000
11.3472 5.6399 4.9163 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3577 4.7502 5.6591 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7538 3.3664 5.6502 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5756 2.6743 4.4757 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2835 2.3477 3.9968 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1524 1.5848 2.8354 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2810 1.1167 2.1433 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5491 1.4242 2.6355 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6891 2.2012 3.7904 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1010 0.2576 0.8989 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1593 0.8409 -0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9594 0.2788 -0.2088 N 0 0 0 0 0 0 0 0 0 0 0 0
7.0716 0.7452 -1.1233 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3447 1.7680 -2.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
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10.2144 4.0591 -2.7263 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1590 3.6036 -1.7372 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8242 2.5608 -0.9035 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5504 1.9294 -0.9842 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3282 4.2959 -1.7246 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3403 3.9603 -0.7693 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1930 2.7763 -1.2139 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6547 5.0803 -3.5015 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7804 5.6001 -4.5039 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5167 6.7222 -5.2142 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2339 2.8126 4.7374 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9077 2.4663 4.3363 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9512 3.0714 5.3491 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
3 2 1 0
4 3 1 0
5 4 2 0
5 27 1 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 10 1 0
12 11 2 0
13 12 1 0
14 15 1 0
14 13 2 0
15 20 2 0
16 17 2 0
16 15 1 0
17 18 1 0
18 21 1 0
18 19 2 0
20 19 1 0
20 11 1 0
21 22 1 0
23 22 1 0
24 17 1 0
25 24 1 0
26 25 1 0
28 27 1 0
28 29 1 0
M END
| 3,280 | -0.28099 | 2.941158 | -2.613358 | -5.542959 | -0.938793 | 4.604166 | -35,038.821811 |
2,402 | C#C[C@](O)(/C=C/Cl)CC | RDKit 3D
9 8 0 0 1 0 0 0 0 0999 V2000
2.7244 1.3114 -0.4838 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4490 -0.0813 0.0855 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1404 -1.2333 -0.6965 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7810 -2.5694 -0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6898 -3.5024 0.2142 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2965 -5.0357 0.9591 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.6799 -1.2552 -2.0963 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2490 -1.2786 -3.2233 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5587 -1.0336 -0.7318 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
3 7 1 0
3 4 1 0
3 2 1 0
4 5 2 0
5 6 1 0
8 7 3 0
3 9 1 6
M END
| 3,281 | -0.672577 | 1.816872 | 0.688976 | -6.898086 | -0.242181 | 6.655905 | -21,972.452039 |
2,403 | CCOc1ccccc1C(N)=O | RDKit 3D
12 12 0 0 0 0 0 0 0 0999 V2000
0.9727 -0.0410 -1.0055 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4719 0.1476 -1.1583 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0650 -1.1508 -1.2547 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4248 -1.2689 -1.4063 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2651 -0.1491 -1.4581 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6423 -0.3078 -1.6114 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1972 -1.5814 -1.7144 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3586 -2.6904 -1.6632 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9715 -2.5707 -1.5105 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2188 -3.8838 -1.4777 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8199 -4.9516 -1.5713 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8651 -3.8402 -1.3459 N 0 0 0 0 0 0 0 0 0 0 0 0
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4 3 1 0
5 4 2 0
6 5 1 0
7 8 1 0
7 6 2 0
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9 10 1 0
9 4 1 0
10 12 1 0
11 10 2 0
M END
| 3,282 | -2.719211 | 4.645883 | 0.452315 | -6.236849 | -0.748313 | 5.488536 | -15,096.736791 |
2,407 | C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C | RDKit 3D
23 26 0 0 1 0 0 0 0 0999 V2000
2.2507 0.0114 2.5044 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3709 0.0669 1.4311 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9600 -0.7949 0.2063 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0694 -2.3060 0.4361 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4614 -2.6995 0.9033 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9631 -3.7819 0.6314 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1441 -1.7156 1.7602 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6565 -0.4915 2.0536 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3638 0.3868 3.0570 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6009 1.8088 2.5280 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2984 2.4468 2.0269 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6469 1.5414 0.9413 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4108 2.2045 0.2856 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6716 3.6409 -0.2152 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2563 4.5207 0.8996 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5401 3.8414 1.4363 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2067 4.9266 2.3043 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8340 6.2638 1.6022 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8590 5.8996 0.4388 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8559 6.9367 0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0469 7.7894 -0.1192 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6925 5.7405 -0.7262 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1954 4.7723 1.9925 C 0 0 0 0 0 0 0 0 0 0 0 0
2 8 1 0
2 1 1 1
3 4 1 0
3 2 1 0
4 5 1 0
5 7 1 0
6 5 2 0
7 8 2 0
8 9 1 0
10 9 1 0
11 10 1 6
12 2 1 0
12 11 1 0
12 13 1 1
14 13 1 0
14 15 1 0
15 16 1 0
15 23 1 1
16 11 1 0
16 17 1 1
18 17 1 0
19 22 1 6
19 15 1 0
19 18 1 0
20 19 1 0
21 20 3 0
M END
| 3,288 | -2.634769 | 3.887629 | 1.092413 | -6.228686 | -1.159205 | 5.069481 | -26,326.072282 |
2,408 | CCCSP(=O)(OCC)SCCC | RDKit 3D
13 12 0 0 0 0 0 0 0 0999 V2000
2.9074 -0.3985 4.1505 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4079 -1.6242 3.3809 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4713 -2.7057 3.1756 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9051 -2.1972 2.1072 S 0 0 0 0 0 0 0 0 0 0 0 0
4.0772 -2.4438 0.1817 P 0 0 0 0 0 0 0 0 0 0 0 0
2.6902 -1.9305 -0.0180 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2213 -1.7613 -0.7411 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2310 -0.3200 -0.9658 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5636 0.2511 -0.5156 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2809 -4.5020 -0.2293 S 0 0 0 0 0 0 0 0 0 0 0 0
2.9955 -4.6759 -1.5627 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4733 -4.3133 -2.9708 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5722 -5.2250 -3.5206 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 4 1 0
6 5 2 0
7 5 1 0
8 7 1 0
8 9 1 0
10 5 1 0
11 10 1 0
12 11 1 0
13 12 1 0
M END
| 3,289 | -0.069715 | 0.57886 | -0.349402 | -6.710328 | -0.26395 | 6.446377 | -43,662.099749 |
2,409 | CCN(CC)[C@@H](C)CN1c2ccccc2Sc2ccccc21 | RDKit 3D
22 24 0 0 1 0 0 0 0 0999 V2000
1.2437 -0.5535 0.2558 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6454 0.2065 -1.0229 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8652 1.0245 -0.9698 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7937 2.0841 0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7015 3.1222 -0.2245 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1569 0.2993 -0.9209 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1345 -1.0769 -1.5956 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2107 1.1808 -1.6484 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5799 0.6759 -1.5172 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1898 0.6250 -0.2388 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7814 1.4442 0.8248 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3945 1.3499 2.0749 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4503 0.4635 2.2810 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8897 -0.3338 1.2231 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2548 -0.2706 -0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7319 -1.3735 -1.3355 S 0 0 0 0 0 0 0 0 0 0 0 0
8.5097 -0.2405 -2.6953 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3630 -0.2839 -3.7979 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1351 0.5440 -4.8980 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0722 1.4450 -4.8651 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2392 1.5195 -3.7478 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4267 0.6594 -2.6545 C 0 0 0 0 0 0 0 0 0 0 0 0
2 3 1 0
2 1 1 0
3 6 1 0
3 4 1 0
5 4 1 0
6 7 1 6
8 9 1 0
8 6 1 0
9 10 1 0
10 15 2 0
10 11 1 0
11 12 2 0
12 13 1 0
14 13 2 0
15 14 1 0
16 15 1 0
17 22 2 0
17 16 1 0
18 17 1 0
19 20 1 0
19 18 2 0
20 21 2 0
21 22 1 0
22 9 1 0
M END
| 3,290 | -1.511133 | 1.238262 | 0.38649 | -5.015058 | -0.26395 | 4.751108 | -33,909.590395 |
2,410 | CC[C@@]1(C)CC(=O)NC1=O | RDKit 3D
10 10 0 0 1 0 0 0 0 0999 V2000
2.5324 -1.3557 -0.6169 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3550 -0.0233 0.1183 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2100 0.1811 1.4044 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8691 1.5497 2.0517 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0569 1.2452 3.3066 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5039 2.0239 4.0510 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0804 -0.1383 3.4662 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7648 -0.8350 2.4747 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9475 -2.0349 2.4790 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7110 0.0082 1.1233 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
3 2 1 0
3 4 1 0
3 8 1 0
4 5 1 0
5 7 1 0
5 6 2 0
8 9 2 0
8 7 1 0
3 10 1 6
M END
| 3,291 | 0.835897 | 0.520299 | -1.766101 | -6.976999 | -0.601372 | 6.375628 | -13,023.601173 |
2,412 | CCOc1ccc2c(c1)C(C)=CC(C)(C)N2 | RDKit 3D
16 17 0 0 0 0 0 0 0 0999 V2000
1.3143 0.5731 -0.9338 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8327 0.6028 -0.8850 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2936 -0.7373 -1.0040 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6480 -0.9647 -0.9823 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0411 -2.3032 -1.0969 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3875 -2.6729 -1.0931 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3785 -1.6645 -0.9654 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9776 -0.3318 -0.8512 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6254 0.0253 -0.8559 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7195 -2.0380 -0.8705 N 0 0 0 0 0 0 0 0 0 0 0 0
9.2034 -3.2557 -1.5406 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1457 -4.3284 -1.3751 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8380 -4.0711 -1.1951 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8249 -5.1844 -1.1017 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4647 -3.0111 -3.0488 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5103 -3.6798 -0.8480 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 9 2 0
5 6 2 0
5 4 1 0
6 7 1 0
7 10 1 0
7 8 2 0
9 8 1 0
11 12 1 0
11 10 1 0
11 16 1 0
12 13 2 0
13 14 1 0
13 6 1 0
15 11 1 0
M END
| 3,293 | 0.85648 | 0.883844 | -0.550285 | -4.606887 | -0.427219 | 4.179669 | -18,365.077138 |
2,413 | CCOc1ccc2c(c1)OC1=C(C=CC(=O)[CH]1)[N]2 | RDKit 3D
18 20 0 0 0 0 0 0 0 0999 V2000
1.2308 1.6904 0.9845 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6504 2.1601 1.2460 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4817 0.9946 1.3127 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8098 1.1368 1.5355 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5417 -0.0592 1.5778 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9066 -0.0039 1.8006 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5860 1.2233 1.9873 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8277 2.4048 1.9409 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4587 2.3759 1.7188 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9460 1.2770 2.2089 N 0 0 0 0 0 2 0 0 0 0 0 0
9.5986 0.1447 2.2419 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0309 0.1452 2.4720 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7328 -1.0068 2.5120 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0873 -2.3286 2.3238 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7456 -3.3703 2.3620 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6408 -2.3228 2.0930 C 0 0 0 0 0 3 0 0 0 0 0 0
8.9529 -1.1575 2.0560 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5989 -1.1809 1.8366 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
4 9 1 0
5 6 1 0
6 18 1 0
6 7 2 0
7 10 1 0
8 7 1 0
9 8 2 0
10 11 1 0
11 12 1 0
12 13 2 0
14 15 2 0
14 13 1 0
16 14 1 0
17 16 1 0
17 11 2 0
18 17 1 0
M RAD 2 10 2 16 2
M END
| 3,294 | -5.812839 | 5.139327 | -0.612174 | -5.847727 | -2.79733 | 3.050396 | -22,327.201687 |
2,414 | CCOC(=O)c1[nH]c(C)c(C(=O)OC(C)(C)C)c1CC(=O)OC | RDKit 3D
23 23 0 0 0 0 0 0 0 0999 V2000
1.3451 0.3213 0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8594 0.3372 0.1473 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5128 0.3642 -1.1457 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7052 -0.8310 -1.7482 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3714 -1.9022 -1.2603 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3585 -0.7371 -3.0500 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8473 0.2814 -3.8611 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3744 -0.3554 -5.0308 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1928 -1.7416 -4.8904 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5813 -1.9382 -3.7031 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5552 -2.8777 -5.7907 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0249 0.2232 -6.2158 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5311 -0.4531 -7.0991 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9861 1.5750 -6.2089 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5913 2.3775 -7.2923 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1080 2.1600 -7.3017 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9443 2.0313 -8.6382 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2477 3.8125 -6.8841 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8233 1.7507 -3.5530 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1688 2.3854 -3.2240 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4037 3.5704 -3.3322 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0589 1.4940 -2.7425 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3340 2.0398 -2.3705 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
3 2 1 0
4 5 2 0
4 3 1 0
6 4 1 0
7 19 1 0
7 6 2 0
8 9 2 0
8 7 1 0
9 10 1 0
10 6 1 0
11 9 1 0
12 14 1 0
12 8 1 0
13 12 2 0
15 18 1 0
15 14 1 0
16 15 1 0
17 15 1 0
19 20 1 0
20 22 1 0
21 20 2 0
22 23 1 0
M END
| 3,296 | -0.232441 | -0.703164 | 1.156604 | -6.084466 | -0.829947 | 5.254518 | -30,741.178092 |
2,418 | CCOC(=O)c1ccc(NC(=O)CN2CCCCC2)cc1 | RDKit 3D
21 22 0 0 0 0 0 0 0 0999 V2000
4.4035 3.8540 2.7182 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5449 2.8121 1.6182 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5992 1.4750 2.1643 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8197 1.0261 2.5478 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8392 1.6841 2.4427 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7666 -0.3511 3.1011 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5752 -1.0798 3.2233 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5682 -2.3674 3.7494 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7772 -2.9521 4.1651 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9753 -2.2238 4.0444 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9680 -0.9407 3.5203 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8575 -4.2438 4.7028 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8600 -5.1605 4.9239 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6714 -4.9993 4.6886 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3721 -6.4490 5.5886 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7921 -6.7063 5.3634 N 0 0 0 0 0 0 0 0 0 0 0 0
7.0274 -7.3066 4.0395 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5244 -7.4347 3.7460 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2326 -8.2345 4.8474 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9156 -7.6376 6.2250 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4041 -7.5082 6.4335 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 2 0
6 11 1 0
7 8 1 0
8 9 2 0
9 12 1 0
10 9 1 0
11 10 2 0
12 13 1 0
13 15 1 0
14 13 2 0
16 15 1 0
16 21 1 0
17 16 1 0
18 17 1 0
18 19 1 0
19 20 1 0
20 21 1 0
M END
| 3,300 | 1.987769 | -3.134903 | 1.211255 | -6.062697 | -1.085734 | 4.976962 | -26,073.202781 |
2,419 | NCCN | RDKit 3D
4 3 0 0 0 0 0 0 0 0999 V2000
0.9486 0.0746 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4127 -1.2938 0.4215 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0534 -1.3010 0.3775 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4153 0.0750 0.0255 N 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0
1 2 1 0
3 2 1 0
M END
| 3,301 | -0.048343 | 0.619363 | 1.972158 | -6.157936 | 2.261266 | 8.419203 | -5,184.018237 |
2,421 | CCOc1ccc2c3c1O[C@@H]1[C@H](O)C=C[C@H]4[C@H](C2)N(C)CC[C@@]314 | RDKit 3D
23 27 0 0 1 0 0 0 0 0999 V2000
9.6794 -1.5133 -5.6456 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4233 -0.1095 -5.1273 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0145 0.0006 -4.8640 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5462 1.2260 -4.4714 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1452 2.0527 -3.5141 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5577 3.2582 -3.1858 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2995 3.6609 -3.6021 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6929 4.8714 -2.9085 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2613 5.1896 -1.4408 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2016 4.0715 -0.9580 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2874 3.9126 -2.0640 C 0 0 2 0 0 0 0 0 0 0 0 0
8.8579 5.3135 -2.4752 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3960 6.4691 -1.5735 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9555 6.4661 -1.2889 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2221 7.6542 -1.6684 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3721 2.8554 -1.7263 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2509 1.7773 -2.7240 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2291 2.2495 -0.3025 C 0 0 1 0 0 0 0 0 0 0 0 0
8.8479 3.3355 0.6869 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8692 4.2000 0.3891 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2089 1.2509 -0.2978 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6760 2.8294 -4.5455 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3126 1.6639 -4.9883 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 2 0
5 6 1 0
5 17 1 0
7 6 2 0
7 8 1 0
9 8 1 6
9 14 1 0
9 10 1 0
10 20 1 1
11 6 1 0
11 16 1 0
11 10 1 0
11 12 1 6
12 13 1 0
13 14 1 0
15 14 1 0
16 18 1 0
16 17 1 6
18 21 1 6
18 19 1 0
20 19 2 0
22 7 1 0
23 22 2 0
23 4 1 0
M END
| 3,303 | 1.396632 | 2.227023 | -0.692166 | -5.273566 | -0.035375 | 5.238192 | -27,707.115562 |
2,422 | CC(O)(P(=O)(O)O)P(=O)(O)O | RDKit 3D
11 10 0 0 0 0 0 0 0 0999 V2000
0.4464 -0.1230 0.7804 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8951 -0.0868 0.2857 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9678 0.3399 -1.0880 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9107 1.0590 1.3473 P 0 0 0 0 0 0 0 0 0 0 0 0
2.6063 1.0098 2.7976 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4417 0.8682 0.8852 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5652 2.4707 0.6038 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6242 -1.8215 0.2471 P 0 0 0 0 0 0 0 0 0 0 0 0
1.6551 -2.9109 0.4969 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4658 -1.8056 -1.1181 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8510 -1.8000 1.3416 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
4 5 2 0
6 4 1 0
7 4 1 0
8 2 1 0
8 9 2 0
8 11 1 0
10 8 1 0
M END
| 3,305 | -0.233632 | 3.275846 | -0.352052 | -7.945724 | 0.138778 | 8.084502 | -35,114.085782 |
2,424 | CCc1cc2c(s1)-n1c(C)nnc1CN=C2c1ccccc1Cl | RDKit 3D
23 26 0 0 0 0 0 0 0 0999 V2000
4.0228 0.8548 1.4222 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3553 -0.3749 2.0633 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5045 -1.6394 1.2636 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5478 -2.3343 0.5847 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0269 -3.4959 -0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3900 -3.6504 0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0739 -2.4037 1.0662 S 0 0 0 0 0 0 0 0 0 0 0 0
5.1594 -4.6886 -0.4780 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4534 -4.7280 -0.9836 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7211 -5.9411 -1.4010 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6063 -6.7352 -1.1872 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6900 -5.9851 -0.6401 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3046 -6.3560 -0.2285 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2738 -5.6673 -1.0152 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1658 -4.3905 -0.9228 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9967 -3.7783 -1.6385 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2698 -4.3517 -1.4365 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4086 -3.8445 -2.0548 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3006 -2.7462 -2.9090 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0540 -2.1709 -3.1481 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0789 -2.6858 -2.5170 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6299 -1.9561 -2.9261 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7.3892 -3.5702 -1.0675 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 6 2 0
5 4 1 0
6 7 1 0
7 3 1 0
8 6 1 0
9 8 1 0
10 11 1 0
10 9 2 0
11 12 2 0
12 8 1 0
12 13 1 0
14 15 2 0
14 13 1 0
15 5 1 0
16 17 2 0
16 15 1 0
18 17 1 0
19 18 2 0
20 19 1 0
20 21 2 0
21 16 1 0
22 21 1 0
23 9 1 0
M END
| 3,307 | -3.781123 | 5.872409 | 3.373039 | -6.28583 | -1.654452 | 4.631378 | -47,190.022779 |
2,425 | CCc1cccc2c3c([nH]c12)[C@](CC)(CC(=O)O)OCC3 | RDKit 3D
21 23 0 0 1 0 0 0 0 0999 V2000
4.3521 0.2797 0.8242 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0116 0.3623 0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1651 0.5208 -1.4278 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9801 1.7437 -2.0714 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1470 1.8964 -3.4632 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5081 0.8223 -4.2644 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7064 -0.4315 -3.6602 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5280 -0.5579 -2.2533 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7643 -1.8786 -1.9201 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1173 -2.5715 -3.0624 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0854 -1.7303 -4.1472 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4362 -2.2199 -5.5186 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2688 -3.4942 -5.3531 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6358 -4.4372 -4.4841 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4359 -4.0452 -3.1120 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2710 -4.9295 -2.6107 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9478 -4.7025 -3.3451 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7531 -4.4135 -2.3655 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7916 -4.2732 -0.8495 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9664 -3.7271 -0.1509 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8840 -4.8184 -0.2592 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 9 1 0
11 7 1 0
11 10 2 0
12 13 1 0
12 11 1 0
13 14 1 0
14 15 1 0
15 10 1 0
15 16 1 1
15 18 1 0
17 16 1 0
18 19 1 0
19 21 1 0
19 20 2 0
M END
| 3,308 | 2.720486 | -2.194716 | -1.278864 | -5.142952 | -0.356469 | 4.786483 | -25,603.290428 |
2,427 | CCS/C(N)=N\c1ccc(C(F)(F)F)cc1 | RDKit 3D
16 16 0 0 0 0 0 0 0 0999 V2000
8.0866 2.0743 -2.1495 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7513 2.3433 -0.8019 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5928 2.8715 0.5352 S 0 0 0 0 0 0 0 0 0 0 0 0
6.5737 1.4123 0.8521 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4024 1.4610 1.3571 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6563 2.6346 1.5286 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2996 3.0373 2.8265 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4805 4.1436 3.0244 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9890 4.8605 1.9292 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3299 4.4597 0.6334 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1541 3.3582 0.4327 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1207 6.0668 2.1380 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4111 5.9885 3.2875 F 0 0 0 0 0 0 0 0 0 0 0 0
2.8425 7.2136 2.2076 F 0 0 0 0 0 0 0 0 0 0 0 0
1.2379 6.2293 1.1253 F 0 0 0 0 0 0 0 0 0 0 0 0
7.1368 0.1896 0.5308 N 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 2 0
5 6 1 0
6 7 2 0
7 8 1 0
9 12 1 0
9 8 2 0
10 9 1 0
11 10 2 0
11 6 1 0
12 14 1 0
12 13 1 0
15 12 1 0
16 4 1 0
M END
| 3,311 | 4.844389 | -3.932215 | -1.751463 | -6.010995 | -0.487084 | 5.523911 | -32,515.193461 |
2,431 | CCCCCCOc1ccccc1C(N)=O | RDKit 3D
16 16 0 0 0 0 0 0 0 0999 V2000
3.9392 -2.9310 -1.7407 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0055 -1.6543 -0.8966 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3589 -0.4060 -1.7160 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4254 0.8723 -0.8668 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6826 2.1653 -1.6588 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0653 2.2262 -2.2968 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1881 3.4988 -2.9400 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3409 3.8127 -3.6160 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4274 2.9304 -3.6791 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5833 3.2840 -4.3752 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6705 4.5183 -5.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5894 5.3916 -4.9488 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4127 5.0717 -4.2598 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3433 6.1425 -4.2947 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5347 7.1985 -4.8938 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1730 5.8967 -3.6454 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
3 2 1 0
3 4 1 0
5 4 1 0
6 5 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 8 1 0
14 13 1 0
14 16 1 0
15 14 2 0
M END
| 3,316 | -1.143122 | -4.904722 | 2.776842 | -6.198754 | -0.721102 | 5.477652 | -19,375.819563 |
2,432 | CCCCC/C=C/C/C=C/C/C=C/C/C=C/CC[C@@H](C)C(=O)NCCF | RDKit 3D
26 25 0 0 1 0 0 0 0 0999 V2000
15.9990 5.0789 -7.8645 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5499 6.5381 -8.0075 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0266 6.7300 -8.0948 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2596 6.3541 -6.8195 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7464 6.6265 -6.9280 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9854 6.2252 -5.6936 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2873 7.0527 -4.9123 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5372 6.6474 -3.6648 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0235 7.3729 -2.4317 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5096 6.7855 -1.3366 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9975 7.5106 -0.1038 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4400 7.2001 0.2214 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4228 8.0998 0.2930 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8658 7.7868 0.6136 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3662 8.5189 1.8379 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8367 7.9250 2.9376 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3477 8.5922 4.1900 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3163 10.1242 4.1932 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8765 10.7533 5.4869 C 0 0 1 0 0 0 0 0 0 0 0 0
16.9335 12.2891 5.3907 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1207 10.2928 6.7409 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6592 9.6496 7.6347 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7950 10.6391 6.8024 N 0 0 0 0 0 0 0 0 0 0 0 0
13.9513 10.2591 7.9242 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0898 11.2170 9.1059 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2117 10.8147 10.1071 F 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
3 4 1 0
5 4 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
11 12 1 0
12 13 2 0
13 14 1 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 1 0
18 19 1 0
19 21 1 0
19 20 1 6
21 23 1 0
21 22 2 0
23 24 1 0
24 25 1 0
25 26 1 0
M END
| 3,318 | -0.811377 | 2.000175 | -3.559959 | -6.340253 | 0.274835 | 6.615088 | -30,724.165717 |
2,434 | CC(=O)OCC(CCn1cnc2cnc(N)nc21)COC(C)=O | RDKit 3D
23 24 0 0 0 0 0 0 0 0999 V2000
5.5134 1.1073 1.6005 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2184 0.4450 0.2761 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3736 0.9515 -0.8134 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7411 -0.8117 0.4684 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3212 -1.5539 -0.6983 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3470 -2.6304 -1.0805 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7194 -3.6790 -2.0243 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1930 -3.1348 -3.3639 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7843 -4.2125 -4.2562 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5486 -4.8278 -5.2413 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9430 -5.8090 -5.8586 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6954 -5.8677 -5.2505 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5651 -6.6640 -5.4258 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4788 -6.4822 -4.6724 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5131 -5.5021 -3.7354 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5277 -4.6580 -3.4679 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5840 -4.8819 -4.2462 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6099 -5.3901 -2.9495 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6346 -1.9969 -1.6282 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6723 -2.9941 -1.7876 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9527 -3.4347 -3.0347 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3602 -3.0823 -4.0350 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1033 -4.4119 -3.0078 C 0 0 0 0 0 0 0 0 0 0 0 0
2 4 1 0
2 1 1 0
3 2 2 0
5 4 1 0
6 5 1 0
7 6 1 0
8 7 1 0
9 17 1 0
9 8 1 0
10 9 1 0
11 12 1 0
11 10 2 0
12 17 2 0
13 12 1 0
13 14 2 0
14 15 1 0
15 16 2 0
15 18 1 0
17 16 1 0
19 6 1 0
20 19 1 0
21 23 1 0
21 20 1 0
22 21 2 0
M END
| 3,324 | 1.29702 | 2.186252 | 4.938183 | -5.59194 | -0.683006 | 4.908934 | -30,466.919077 |
2,436 | CC(C)c1c(CN(C)[C@@H](C)Cc2ccccc2)n(C)n(-c2ccccc2)c1=O | RDKit 3D
28 30 0 0 1 0 0 0 0 0999 V2000
2.9906 -3.9290 -0.6957 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2799 -4.4068 0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5263 -3.7995 -0.6562 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1948 -4.2057 1.4975 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4891 -3.1673 2.3257 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1056 -3.4497 3.6569 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6043 -4.7713 3.6363 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5932 -5.2639 2.3173 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1320 -6.3460 1.9727 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7566 -5.2104 4.6828 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5726 -6.5868 4.8820 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7388 -7.0253 5.9084 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1010 -6.1137 6.7529 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2908 -4.7462 6.5512 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1065 -4.2890 5.5165 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1245 -3.2829 4.7127 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0879 -1.8149 2.0203 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2219 -0.9707 1.1762 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9172 -0.7843 1.8190 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8513 0.3347 0.8558 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2800 0.1831 0.3087 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9942 1.1141 -0.1897 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9800 2.1166 0.3331 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3571 3.1291 1.2277 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4352 4.0764 1.6737 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1132 4.0355 1.2265 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7251 3.0416 0.3278 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6514 2.0944 -0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 4 1 0
3 2 1 0
4 8 1 0
4 5 2 0
5 6 1 0
6 16 1 0
7 6 1 0
7 10 1 0
8 7 1 0
9 8 2 0
10 11 2 0
10 15 1 0
11 12 1 0
12 13 2 0
14 13 1 0
15 14 2 0
17 5 1 0
18 19 1 0
18 17 1 0
20 18 1 0
20 21 1 6
22 23 1 0
22 20 1 0
23 24 2 0
24 25 1 0
26 25 2 0
27 26 1 0
28 27 2 0
28 23 1 0
M END
| 3,326 | 2.113125 | 4.210263 | 1.711983 | -5.578334 | -0.639468 | 4.938866 | -31,909.944639 |
2,437 | CC(C)=CCC/C(C)=C\CC/C(C)=C\CO | RDKit 3D
16 15 0 0 0 0 0 0 0 0999 V2000
0.0362 -8.5070 0.8077 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4411 -8.7062 1.3223 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5010 -7.9566 0.9788 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5674 -6.7945 0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0794 -5.4729 0.6597 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1404 -4.8532 1.6803 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1474 -4.0091 1.3545 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7531 -3.5198 -0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8406 -1.9791 -0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2544 -1.4205 -0.1316 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0855 -1.3720 -1.1866 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8250 -1.8540 -2.5863 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7927 -2.8239 -3.0051 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6949 -0.9065 1.2179 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3768 -5.2478 3.1191 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5925 -9.8589 2.2876 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 16 1 0
3 2 2 0
4 5 1 0
4 3 1 0
5 6 1 0
6 15 1 0
7 6 2 0
8 7 1 0
9 10 1 0
9 8 1 0
10 14 1 0
11 10 2 0
12 11 1 0
13 12 1 0
M END
| 3,327 | -1.373381 | -0.708519 | 1.938801 | -5.981062 | 0.307489 | 6.288551 | -18,025.42113 |
2,439 | C[C@H](O)[C@H]1C(=O)N2C(C(=O)O)=C([C@H]3CCCO3)S[C@@H]12 | RDKit 3D
19 21 0 0 1 0 0 0 0 0999 V2000
3.2224 -0.9169 1.7850 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4810 0.2528 1.1343 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3411 0.9446 0.0606 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5770 1.8085 0.4811 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9825 2.9495 -0.2231 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7963 2.2703 -0.5147 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7770 2.6891 -1.0194 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1332 4.2242 0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5662 4.1176 1.6846 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8147 2.4259 2.2221 S 0 0 0 0 0 0 0 0 0 0 0 0
4.8019 5.1976 2.7139 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0930 6.0204 2.5038 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7089 7.3548 3.1588 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2272 7.4758 2.7858 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7231 6.1279 2.7126 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7851 5.4631 -0.3527 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3690 6.5146 -0.2002 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7968 5.3426 -1.2537 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2386 -0.1504 0.5790 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6
3 4 1 0
3 2 1 0
4 10 1 1
5 8 1 0
5 4 1 0
6 5 1 0
3 6 1 1
7 6 2 0
8 9 2 0
9 10 1 0
11 9 1 6
12 11 1 0
12 13 1 0
14 13 1 0
15 11 1 0
15 14 1 0
16 17 2 0
16 8 1 0
18 16 1 0
19 2 1 0
M END
| 3,329 | 3.610121 | -5.169768 | 1.852271 | -6.092629 | -1.355127 | 4.737502 | -35,247.360998 |
2,440 | N#CC(C#N)=NNc1ccc(OC(F)(F)F)cc1 | RDKit 3D
18 18 0 0 0 0 0 0 0 0999 V2000
-1.0986 1.0422 0.3901 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2825 1.2014 0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1052 0.0962 0.5121 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5598 -1.1558 0.8011 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8171 -1.3167 0.8821 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 -0.2095 0.6787 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0526 -0.3157 0.7557 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6476 -1.4481 1.0190 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9606 -1.5000 1.0828 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7742 -0.3402 0.8702 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3145 0.6741 0.6771 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5775 -2.7543 1.3731 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1075 -3.7629 1.6083 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4966 0.1184 0.4220 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1876 1.2746 0.5964 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8442 1.9113 1.7295 F 0 0 0 0 0 0 0 0 0 0 0 0
4.4790 0.9624 0.6476 F 0 0 0 0 0 0 0 0 0 0 0 0
3.0025 2.1423 -0.4220 F 0 0 0 0 0 0 0 0 0 0 0 0
1 6 2 0
2 1 1 0
2 3 2 0
3 4 1 0
4 5 2 0
6 7 1 0
6 5 1 0
7 8 1 0
8 9 2 0
9 12 1 0
10 9 1 0
11 10 3 0
12 13 3 0
14 3 1 0
14 15 1 0
15 17 1 0
15 16 1 0
18 15 1 0
M END
| 3,330 | 3.574667 | 2.404418 | -0.71489 | -6.593319 | -2.854474 | 3.738844 | -26,605.945893 |
2,441 | NC(=O)OCC(COC(N)=O)c1ccccc1 | RDKit 3D
17 17 0 0 0 0 0 0 0 0999 V2000
-2.3327 -0.1021 -1.3162 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5408 0.9128 -1.8575 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1807 0.9714 -1.5572 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4161 0.0233 -0.7120 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3886 -0.9899 -0.1732 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7510 -1.0521 -0.4768 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8928 0.1828 -0.3705 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0267 1.1424 0.8277 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4012 1.4680 1.1198 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9323 2.4840 0.3820 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3339 3.1152 -0.4679 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2464 2.6619 0.7169 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6419 -1.1199 -0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6252 -1.9648 -1.2450 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1534 -3.2304 -1.0857 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7456 -3.7079 -0.0431 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2442 -3.9066 -2.2719 N 0 0 0 0 0 0 0 0 0 0 0 0
1 6 2 0
2 3 2 0
2 1 1 0
3 4 1 0
4 7 1 0
4 5 2 0
6 5 1 0
7 13 1 0
7 8 1 0
8 9 1 0
10 12 1 0
10 9 1 0
11 10 2 0
14 15 1 0
14 13 1 0
15 16 2 0
17 15 1 0
M END
| 3,331 | 1.190225 | 0.557397 | -0.331601 | -6.511684 | 0.02449 | 6.536175 | -22,804.354938 |
2,444 | COC(=O)Nc1nc2ccc(Sc3ccccc3)cc2[nH]1 | RDKit 3D
21 23 0 0 0 0 0 0 0 0999 V2000
2.7744 1.3435 1.2918 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2062 0.1783 0.5670 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8512 0.4316 -0.5875 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0828 1.5443 -1.0334 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2100 -0.7500 -1.1881 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8922 -0.8621 -2.3906 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2132 -2.0191 -2.9174 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8720 -1.6777 -4.0908 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9288 -0.2690 -4.2395 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2824 0.2306 -3.1165 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5414 0.3504 -5.3252 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1025 -0.4864 -6.2970 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0439 -1.8927 -6.1696 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4421 -2.4978 -5.0716 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8199 0.2579 -7.7616 S 0 0 0 0 0 0 0 0 0 0 0 0
9.5884 0.0263 -7.5449 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1932 -0.1989 -6.3029 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5801 -0.3306 -6.2189 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3757 -0.2261 -7.3608 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7709 0.0059 -8.5978 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3851 0.1247 -8.6945 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 0
7 6 2 0
8 7 1 0
9 8 2 0
9 10 1 0
10 6 1 0
11 9 1 0
12 13 1 0
12 11 2 0
13 14 2 0
14 8 1 0
15 16 1 0
15 12 1 0
16 17 2 0
17 18 1 0
19 18 2 0
20 19 1 0
21 20 2 0
21 16 1 0
M END
| 3,334 | -1.74902 | 0.922972 | 4.528586 | -5.464046 | -0.691169 | 4.772877 | -35,166.832516 |
2,445 | O=C(O)CCC(=O)c1ccc(-c2ccccc2)cc1 | RDKit 3D
19 20 0 0 0 0 0 0 0 0999 V2000
-1.8121 -0.0311 0.8478 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4018 0.8153 -0.1841 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0589 0.8730 -0.5521 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9019 0.0821 0.1013 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4738 -0.7660 1.1373 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8685 -0.8205 1.5077 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3302 0.1410 -0.2930 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9253 1.3545 -0.6887 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2605 1.4093 -1.0609 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0588 0.2523 -1.0459 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4721 -0.9617 -0.6514 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1320 -1.0144 -0.2853 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4814 0.3672 -1.4615 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9316 1.4550 -1.8262 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3724 -0.8691 -1.4213 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8746 -0.5971 -1.6326 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2927 -0.3588 -3.0876 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9898 -1.1339 -3.7003 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8408 0.7765 -3.6513 O 0 0 0 0 0 0 0 0 0 0 0 0
1 6 2 0
2 1 1 0
3 2 2 0
3 4 1 0
4 5 2 0
5 6 1 0
7 12 1 0
7 4 1 0
8 7 2 0
9 10 2 0
9 8 1 0
10 11 1 0
11 12 2 0
13 15 1 0
13 10 1 0
14 13 2 0
16 15 1 0
17 16 1 0
18 17 2 0
19 17 1 0
M END
| 3,335 | -6.586318 | -0.587595 | 5.074187 | -6.664068 | -2.315689 | 4.348379 | -22,961.872147 |
2,446 | C[C@H](NCCC(c1ccccc1)c1ccccc1)c1ccccc1 | RDKit 3D
24 26 0 0 1 0 0 0 0 0999 V2000
5.6801 0.7425 -2.8050 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7441 1.0672 -1.6274 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3790 0.3773 -1.7091 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4832 0.5236 -0.6375 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2198 -0.0620 -0.6721 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8231 -0.8142 -1.7814 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7034 -0.9714 -2.8498 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9699 -0.3795 -2.8132 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3241 0.8003 -0.3012 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5086 1.5753 0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8580 1.3487 1.5327 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1014 2.1381 2.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8707 3.6495 1.9377 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9830 4.2838 2.8194 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7617 5.6581 2.7461 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4284 6.4290 1.7902 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3171 5.8122 0.9105 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5340 4.4341 0.9863 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6124 1.7126 3.3801 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9494 1.9749 3.7168 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4631 1.6238 4.9632 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6442 0.9999 5.9079 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3140 0.7332 5.5889 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8036 1.0856 4.3360 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6
2 9 1 0
3 2 1 0
3 4 2 0
5 4 1 0
6 5 2 0
7 8 2 0
7 6 1 0
8 3 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 19 1 0
13 12 1 0
13 14 2 0
15 14 1 0
16 15 2 0
17 18 2 0
17 16 1 0
18 13 1 0
19 20 2 0
19 24 1 0
20 21 1 0
21 22 2 0
23 22 1 0
24 23 2 0
M END
| 3,336 | 0.847422 | -0.088788 | -0.383346 | -5.839563 | -0.136057 | 5.703506 | -25,748.855091 |
2,448 | CCCC[C@H](O)c1ccccc1 | RDKit 3D
12 12 0 0 1 0 0 0 0 0999 V2000
1.4868 0.5777 -0.5173 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6201 -0.1712 0.1916 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6462 0.7657 0.8414 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7750 0.0138 1.5572 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8143 0.9378 2.2072 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8626 0.1602 2.9892 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9949 -0.3563 2.3460 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9395 -1.0964 3.0581 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7637 -1.3327 4.4231 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6389 -0.8206 5.0728 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6984 -0.0765 4.3594 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3958 1.7055 1.1502 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 11 2 0
7 6 1 0
7 8 2 0
8 9 1 0
9 10 2 0
11 10 1 0
5 12 1 6
M END
| 3,338 | 0.474316 | 0.141129 | 1.205703 | -6.508963 | -0.046259 | 6.462704 | -13,715.378335 |
2,450 | Oc1ccc([C@H]2CNCCc3c2cc(O)c(O)c3Cl)cc1 | RDKit 3D
21 23 0 0 1 0 0 0 0 0999 V2000
1.4135 -1.3112 -0.5064 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2451 -0.3389 -1.3635 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7516 0.7931 -0.5878 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7511 1.7512 -0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7697 1.2266 0.9525 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3204 0.3221 0.3723 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6544 0.7241 0.5235 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6967 -0.0459 0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4330 -1.2455 -0.6430 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1005 -1.6389 -0.8003 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0240 -0.8795 -0.3036 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8439 -3.1492 -1.6666 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.4501 -2.0014 -1.1333 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0328 0.2753 0.1338 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4117 0.6633 2.2305 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7803 0.7617 2.5102 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3058 0.3237 3.7278 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4676 -0.2272 4.6987 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0984 -0.3401 4.4389 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5895 0.1010 3.2221 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9240 -0.6750 5.9098 O 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0
2 3 1 0
2 1 1 0
3 4 1 0
4 5 1 0
5 15 1 1
6 7 2 0
6 5 1 0
8 14 1 0
8 7 1 0
9 8 2 0
10 9 1 0
10 11 2 0
11 6 1 0
12 10 1 0
13 9 1 0
15 16 2 0
15 20 1 0
16 17 1 0
17 18 2 0
18 21 1 0
19 18 1 0
20 19 2 0
M END
| 3,341 | 0.640179 | 4.334958 | 0.459689 | -5.594661 | -0.106124 | 5.488536 | -37,005.402018 |
2,451 | C[C@H](C(=O)O)c1cccc(Oc2ccccc2)c1 | RDKit 3D
18 19 0 0 1 0 0 0 0 0999 V2000
2.4024 0.9881 0.7444 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6111 -0.1094 0.0194 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4360 -1.3551 -0.2845 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6180 -1.7693 -1.6112 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3755 -2.9117 -1.8959 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9576 -3.6488 -0.8628 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7727 -3.2371 0.4560 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0154 -2.1037 0.7511 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6464 -3.3371 -3.1769 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7903 -3.0197 -4.2209 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3424 -2.4085 -5.3460 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5314 -2.1523 -6.4529 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1789 -2.4972 -6.4320 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6383 -3.1106 -5.2990 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4406 -3.3801 -4.1902 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3175 -0.4451 0.7898 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1463 0.2438 1.6637 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3292 -1.5673 0.3841 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1
2 16 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
9 5 1 0
10 15 1 0
10 9 1 0
11 10 2 0
12 13 2 0
12 11 1 0
13 14 1 0
14 15 2 0
16 17 2 0
18 16 1 0
M END
| 3,342 | 2.226221 | -1.104227 | -3.381153 | -6.296715 | -0.677563 | 5.619151 | -21,924.261938 |
2,452 | C[C@@H](Cc1ccc(O)cc1)NC[C@H](O)c1cc(O)cc(O)c1 | RDKit 3D
22 23 0 0 1 0 0 0 0 0999 V2000
1.3205 0.6065 0.2547 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7346 0.0229 0.2509 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8009 1.1118 -0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7635 1.6705 -1.4309 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2405 2.9395 -1.7031 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1958 3.4473 -3.0027 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6805 2.6814 -4.0659 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2116 1.4108 -3.8176 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2497 0.9225 -2.5158 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6675 3.1182 -5.3631 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9949 -0.6092 1.5592 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0183 -1.6597 1.5697 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4294 -1.9362 3.0329 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6123 -2.8818 3.0998 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9062 -2.3770 3.2594 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9913 -3.2563 3.2692 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8013 -4.6316 3.1105 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5041 -5.1215 2.9512 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4067 -4.2545 2.9491 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2460 -6.4570 2.7974 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2797 -2.8240 3.4309 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7372 -0.7036 3.6581 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1
2 11 1 0
3 2 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 12 1 0
12 13 1 0
13 14 1 0
13 22 1 6
14 15 2 0
15 16 1 0
16 21 1 0
17 16 2 0
18 17 1 0
19 18 2 0
19 14 1 0
20 18 1 0
M END
| 3,343 | -1.687723 | 1.924738 | -1.675527 | -5.627314 | -0.11973 | 5.507584 | -27,648.773489 |
2,453 | O=C1NCC2(CCN(CCc3ccccc3)CC2)O1 | RDKit 3D
19 21 0 0 0 0 0 0 0 0999 V2000
-0.5096 1.3784 -0.7361 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0251 1.2515 -0.8569 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6208 0.3019 0.0869 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9864 -1.0115 -0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5444 -0.9857 0.1369 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1943 0.0134 -0.8345 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7368 0.0746 -0.6923 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1421 -0.8843 -1.7027 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1666 -1.0419 -2.6667 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2649 -1.5796 -3.7420 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0068 -0.4870 -2.1939 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7438 0.7940 1.4600 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9534 1.7376 1.6332 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1128 2.2057 3.0634 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8961 1.4814 3.9727 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0140 1.8873 5.3027 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3462 3.0292 5.7486 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5629 3.7613 4.8544 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4496 3.3510 3.5254 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
2 3 1 0
3 12 1 0
4 3 1 0
4 5 1 0
6 1 1 0
6 7 1 0
6 5 1 0
8 7 1 0
9 11 1 0
9 8 1 0
10 9 2 0
11 6 1 0
12 13 1 0
13 14 1 0
14 19 1 0
14 15 2 0
15 16 1 0
16 17 2 0
18 17 1 0
19 18 2 0
M END
| 3,344 | -1.655399 | 2.179286 | 4.221983 | -5.657247 | 0 | 5.657247 | -22,955.754171 |
2,454 | CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1 | RDKit 3D
25 27 0 0 0 0 0 0 0 0999 V2000
0.0454 0.7419 2.2646 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0288 1.4170 1.3088 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3990 0.7304 1.3205 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5591 -0.3377 1.9043 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4309 1.3715 0.6698 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8348 0.8467 0.6447 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5111 0.7070 2.0369 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4867 -0.7086 2.6514 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8906 -1.7693 1.7226 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0095 -1.7576 0.5489 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0286 -0.4243 -0.2276 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3227 -1.8083 1.4310 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7928 -3.2075 0.9778 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2915 -3.2669 0.7784 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8682 -2.9658 -0.4632 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2531 -2.9793 -0.6363 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0896 -3.2964 0.4352 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5300 -3.5998 1.6779 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1448 -3.5838 1.8448 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2014 2.5601 -0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6500 2.4741 -1.3914 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4600 3.6279 -2.1536 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8298 4.8738 -1.6444 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3894 4.9629 -0.3679 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5727 3.8120 0.3989 C 0 0 0 0 0 0 0 0 0 0 0 0
2 3 1 0
2 1 1 0
3 4 2 0
5 3 1 0
6 5 1 0
6 7 1 0
7 8 1 0
9 8 1 0
10 9 1 0
11 10 1 0
11 6 1 0
12 9 1 0
13 12 1 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
20 25 1 0
20 5 1 0
21 20 2 0
22 23 2 0
22 21 1 0
23 24 1 0
24 25 2 0
M END
| 3,345 | -0.224748 | 3.89677 | -2.183951 | -5.148394 | -0.506132 | 4.642262 | -28,298.040708 |
2,455 | CO[PH]([S])(OC)Oc1ccc(SC)c(C)c1 | RDKit 3D
16 16 0 0 0 0 0 0 0 0999 V2000
0.5269 0.9191 0.5879 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9341 0.4466 0.3175 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8211 1.2008 -0.4859 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1183 0.7283 -0.7169 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5494 -0.4803 -0.1704 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6762 -1.2152 0.6199 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3835 -0.7562 0.8661 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1598 -2.3856 1.2101 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3928 -3.8360 1.1382 P 0 0 0 0 0 0 0 0 0 0 0 0
2.6338 -4.3442 -0.5586 S 0 0 0 0 0 1 0 0 0 0 0 0
4.5603 -4.7500 1.7757 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7406 -5.0552 1.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3320 -3.8069 2.3454 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7474 -3.5437 3.7027 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2003 2.7362 -1.1596 S 0 0 0 0 0 0 0 0 0 0 0 0
3.6018 3.3697 -2.1363 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
2 7 2 0
3 2 1 0
4 3 2 0
4 5 1 0
5 6 2 0
6 7 1 0
6 8 1 0
9 8 1 0
9 11 1 0
9 13 1 0
10 9 1 0
12 11 1 0
13 14 1 0
15 3 1 0
16 15 1 0
M RAD 1 10 2
M END
| 3,346 | 3.279154 | 2.005956 | 2.044358 | -5.621872 | -0.179595 | 5.442277 | -47,716.883793 |
2,457 | NC(=O)[C@H]1C[C@]2(NC(=O)NC2=O)c2cc(F)ccc2O1 | RDKit 3D
20 22 0 0 1 0 0 0 0 0999 V2000
-0.9692 -1.5984 -0.4789 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0194 -2.3724 0.4370 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2214 -1.7042 0.7188 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4157 -0.3988 0.3427 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3922 0.4481 -0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0264 -0.0855 -0.1654 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7665 0.1943 1.1750 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3698 -0.0737 2.2882 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9451 0.8140 0.8329 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0770 1.0480 -0.5516 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0350 1.5361 -1.1079 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8886 0.6231 -1.1057 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7056 1.7637 -0.4675 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0139 2.2095 -0.3674 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0371 1.3807 0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7316 0.0701 0.4333 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3034 3.4810 -0.7197 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.7185 -2.8425 1.7334 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8576 -3.2833 1.6757 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0614 -2.8487 2.8442 N 0 0 0 0 0 0 0 0 0 0 0 0
6 1 1 6
1 2 1 0
2 3 1 0
2 18 1 1
4 16 2 0
4 3 1 0
5 4 1 0
6 12 1 0
6 5 1 0
6 7 1 0
7 8 2 0
9 7 1 0
10 9 1 0
11 10 2 0
12 10 1 0
13 14 1 0
13 5 2 0
14 15 2 0
15 16 1 0
17 14 1 0
18 20 1 0
19 18 2 0
M END
| 3,349 | 3.014725 | -0.789581 | -0.17551 | -6.220523 | -0.854437 | 5.366085 | -27,982.350089 |
2,458 | CC(C)(C)NC(=O)[C@@H]1CC[C@@H]2[C@H]3CC[C@@H]4NC(=O)C=C[C@@]4(C)[C@@H]3CC[C@]21C | RDKit 3D
27 30 0 0 1 0 0 0 0 0999 V2000
2.0409 -5.3658 -8.4705 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1497 -6.2687 -7.5884 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7393 -6.3850 -6.1737 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6424 -5.0476 -5.4089 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2024 -4.4861 -5.3526 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4217 -4.3774 -6.7796 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3081 -5.7483 -7.4621 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9054 -5.9692 -8.8633 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2322 -7.2853 -9.3535 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8736 -7.6275 -8.3158 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1054 -8.2803 -8.9518 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4629 -8.0288 -10.1016 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7856 -9.1306 -8.1266 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0146 -9.8854 -8.4684 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3873 -10.6967 -7.2178 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7359 -10.8363 -9.6479 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1529 -8.9090 -8.8186 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8776 -3.8768 -6.7343 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0314 -2.5821 -5.9237 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4462 -2.7846 -4.5286 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0656 -3.1468 -4.5519 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4823 -3.2916 -3.0964 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1020 -2.5921 -2.1131 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1993 -1.6196 -2.3687 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6231 -0.8523 -1.5114 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6670 -1.6245 -3.6663 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9310 -2.0115 -5.1585 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6
2 7 1 0
2 3 1 0
3 4 1 0
5 4 1 6
5 21 1 0
6 18 1 1
6 5 1 0
7 6 1 0
7 8 1 6
9 8 1 0
9 10 1 0
10 2 1 0
10 11 1 6
11 13 1 0
12 11 2 0
14 13 1 0
14 15 1 0
16 14 1 0
17 14 1 0
18 19 1 0
20 19 1 6
20 26 1 0
21 27 1 6
21 20 1 0
21 22 1 0
22 23 2 0
24 23 1 0
24 25 2 0
26 24 1 0
M END
| 3,350 | 0.700817 | -3.898123 | -0.883527 | -6.454541 | -0.862601 | 5.59194 | -31,514.064231 |
2,459 | O=C(COc1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 | RDKit 3D
27 30 0 0 0 0 0 0 0 0999 V2000
0.6105 1.1131 -0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9037 1.3738 0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6342 0.1019 0.0979 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1913 -0.8042 1.1608 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3324 -1.0142 1.0629 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1074 0.2244 1.0374 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2816 0.8708 2.3421 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4355 1.8615 2.3523 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2942 3.0900 3.0311 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3876 3.9329 3.0592 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5897 3.6033 2.4419 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7527 2.4088 1.7668 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6491 1.5396 1.7348 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4992 4.6192 2.6214 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8091 5.6434 3.3467 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4913 5.1696 3.6510 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6018 -0.1477 -0.8317 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8791 0.6347 -1.7404 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3668 -1.4827 -0.7485 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9752 -1.7631 0.5090 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1110 -1.0764 0.8607 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7232 -1.5087 2.0452 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8844 -0.8971 2.5017 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4393 0.1525 1.7661 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8381 0.5902 0.5910 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6666 -0.0197 0.1311 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9121 0.9318 2.3360 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 6 1 0
2 3 1 0
3 4 1 0
5 4 1 0
6 5 1 0
6 7 1 0
7 8 1 0
8 9 2 0
9 10 1 0
10 16 1 0
11 14 1 0
11 10 2 0
12 11 1 0
13 12 2 0
13 8 1 0
14 15 1 0
15 16 1 0
17 19 1 0
17 3 1 0
18 17 2 0
19 20 1 0
20 21 1 0
21 22 2 0
22 23 1 0
24 27 1 0
24 23 2 0
25 24 1 0
26 25 2 0
26 21 1 0
M END
| 3,351 | 3.619329 | -1.261246 | 1.413437 | -5.575613 | -0.35919 | 5.216423 | -44,771.775965 |
2,460 | N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1[S@@H]([O])C(F)(F)F | RDKit 3D
26 27 0 0 0 0 0 0 0 0999 V2000
3.2425 -3.8320 2.1660 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1164 -3.5724 1.1123 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6368 -3.2370 -0.1534 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2629 -3.1536 -0.3635 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3581 -3.3963 0.6852 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8705 -3.7385 1.9468 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7801 -4.0574 3.2731 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.0388 -3.2720 0.4739 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9466 -4.2813 0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1702 -3.6438 0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8803 -2.2514 0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5992 -2.0215 0.4132 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8080 -1.1740 0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5944 -0.3263 -0.0913 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7067 -4.4763 -0.2309 S 0 0 1 0 0 0 0 0 0 0 0 0
-3.3564 -5.9080 -0.5908 O 0 0 0 0 0 1 0 0 0 0 0 0
-4.2629 -4.5423 1.5791 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4032 -5.2305 2.3365 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.3707 -3.2939 2.0469 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.4579 -5.1364 1.6265 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.6179 -5.6007 0.2071 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6735 -2.7512 -1.9489 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.6080 -3.5970 1.3556 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9289 -4.4116 2.3808 F 0 0 0 0 0 0 0 0 0 0 0 0
6.2773 -4.0206 0.2645 F 0 0 0 0 0 0 0 0 0 0 0 0
6.0683 -2.3661 1.6576 F 0 0 0 0 0 0 0 0 0 0 0 0
2 23 1 0
2 1 2 0
3 2 1 0
4 3 2 0
4 5 1 0
5 6 2 0
6 1 1 0
6 7 1 0
8 5 1 0
9 8 1 0
10 11 1 0
10 9 2 0
11 12 2 0
12 8 1 0
13 11 1 0
14 13 3 0
15 16 1 1
15 10 1 0
15 17 1 0
17 20 1 0
17 19 1 0
17 18 1 0
21 9 1 0
22 4 1 0
23 26 1 0
23 24 1 0
25 23 1 0
M RAD 1 16 2
M END
| 3,352 | 4.36101 | -3.372209 | 1.583087 | -6.685837 | -2.258545 | 4.427292 | -72,693.465098 |
2,461 | Cc1c(-c2ccccc2)oc2c(C(=O)OCCN3CCCCC3)cccc2c1=O | RDKit 3D
29 32 0 0 0 0 0 0 0 0999 V2000
-0.0622 -1.6592 0.7815 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3690 -1.3311 0.4455 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8969 -0.0741 0.4338 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2310 0.1648 0.2146 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1098 -0.8427 -0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6595 -2.1686 -0.0983 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2351 -2.4796 0.1437 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8075 -3.6352 0.1083 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5694 -3.1973 -0.3846 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9067 -2.9074 -0.6052 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3446 -1.5826 -0.5307 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4751 -0.5282 -0.2345 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1054 0.8285 -0.1744 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2418 1.0370 -0.5588 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3198 1.7829 0.3599 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8876 3.1129 0.4257 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7003 3.3027 1.7102 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2360 4.6632 1.7485 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1885 5.3234 3.0565 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2842 4.8616 4.0340 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6706 5.0303 3.3939 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7235 4.3362 2.0232 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5608 4.8031 1.1264 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1928 1.2054 0.6698 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8409 2.2397 1.3690 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1916 3.4504 1.5983 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1052 3.6561 1.1213 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7471 2.6442 0.4066 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1043 1.4277 0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 2 0
3 24 1 0
4 3 1 0
5 4 1 0
6 5 2 0
6 7 1 0
7 2 1 0
8 7 2 0
9 6 1 0
10 11 1 0
10 9 2 0
11 12 2 0
12 13 1 0
12 5 1 0
13 15 1 0
14 13 2 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
21 20 1 0
22 21 1 0
23 18 1 0
23 22 1 0
24 25 2 0
25 26 1 0
27 26 2 0
28 27 1 0
29 28 2 0
29 24 1 0
M END
| 3,354 | -0.072862 | 3.518366 | 1.531215 | -5.556565 | -1.918403 | 3.638162 | -34,974.05045 |
2,462 | O=C(NC[C@@H]1CCCCN1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F | RDKit 3D
28 29 0 0 1 0 0 0 0 0999 V2000
0.5801 -3.0562 4.9516 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7263 -2.4915 5.8026 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0746 -2.7866 5.1401 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0937 -2.2350 3.7814 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0711 -2.8296 2.9117 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6810 -2.5533 3.5037 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1892 -2.2318 1.5028 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4872 -2.4590 0.8774 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7488 -3.5927 0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9208 -4.4965 0.0552 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1184 -3.7359 -0.4659 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1331 -2.7638 -0.5518 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3566 -3.0685 -1.1545 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5732 -4.3231 -1.7141 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5696 -5.2916 -1.6522 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3671 -4.9999 -1.0179 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8826 -6.5391 -2.1570 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9015 -7.2523 -2.8825 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9639 -6.9135 -4.3659 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1710 -7.1863 -4.8926 F 0 0 0 0 0 0 0 0 0 0 0 0
5.0421 -7.6422 -5.0330 F 0 0 0 0 0 0 0 0 0 0 0 0
5.7058 -5.6092 -4.5909 F 0 0 0 0 0 0 0 0 0 0 0 0
5.9136 -1.5092 0.0080 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2878 -0.3573 -0.7296 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4165 0.3946 -0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0873 0.7294 1.2204 F 0 0 0 0 0 0 0 0 0 0 0 0
8.5572 -0.3254 0.0136 F 0 0 0 0 0 0 0 0 0 0 0 0
7.6727 1.5276 -0.7249 F 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
3 2 1 0
4 3 1 0
5 6 1 0
5 4 1 0
6 1 1 0
5 7 1 6
8 7 1 0
9 8 1 0
10 9 2 0
11 9 1 0
12 11 2 0
12 23 1 0
13 12 1 0
14 15 1 0
14 13 2 0
15 16 2 0
16 11 1 0
17 15 1 0
18 17 1 0
19 18 1 0
20 19 1 0
21 19 1 0
22 19 1 0
24 25 1 0
24 23 1 0
25 27 1 0
25 26 1 0
28 25 1 0
M END
| 3,356 | 0.516599 | 1.299993 | 0.137153 | -5.92664 | -1.21907 | 4.70757 | -43,377.195333 |
2,464 | COC1=Cc2c([nH]c3ccc4c(c23)=CN(CCNCCCCCCNCCN2C=Cc3ccc5[nH]c6c(c5c3=C2)C=C(OC)CC=6)C=C4)=CC1 | RDKit 3D
50 57 0 0 0 0 0 0 0 0999 V2000
3.3995 0.5246 -5.2710 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8106 0.4315 -5.4542 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5506 1.5707 -5.4689 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9208 1.3941 -5.6651 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7632 2.5145 -5.6953 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1931 3.8081 -5.5262 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8254 3.9915 -5.3287 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0093 2.8679 -5.3010 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2074 4.7530 -5.5961 N 0 0 0 0 0 0 0 0 0 0 0 0
9.4026 4.1243 -5.8045 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1817 2.7238 -5.8727 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3095 1.8816 -6.0862 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6177 2.4823 -6.2284 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7684 3.8903 -6.1519 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6785 4.7068 -5.9417 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7190 1.6221 -6.4485 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5527 0.2655 -6.5220 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3049 -0.2877 -6.3816 N 0 0 0 0 0 0 0 0 0 0 0 0
10.2267 0.4850 -6.1699 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1651 -1.7659 -6.4075 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4695 -2.4030 -5.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3116 -3.8434 -5.1531 N 0 0 0 0 0 0 0 0 0 0 0 0
11.2395 -4.5307 -3.8551 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0376 -6.0415 -4.0089 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2288 -6.7938 -4.6226 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0505 -8.3194 -4.5917 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2334 -9.0774 -5.2086 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0957 -10.5992 -5.1129 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2382 -11.2607 -5.7535 N 0 0 0 0 0 0 0 0 0 0 0 0
14.2770 -12.7085 -5.6393 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4755 -13.3435 -6.7943 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6063 -14.8221 -6.8126 N 0 0 0 0 0 0 0 0 0 0 0 0
12.7363 -15.5867 -6.1324 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8538 -16.9823 -6.0690 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9642 -17.5905 -6.7683 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1371 -18.9983 -6.7463 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2570 -19.8073 -6.0620 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1744 -19.2171 -5.3790 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9429 -17.8172 -5.3616 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7540 -17.5995 -4.5695 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3233 -18.8882 -4.1444 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2003 -19.8381 -4.6488 N 0 0 0 0 0 0 0 0 0 0 0 0
9.1916 -19.0631 -3.3495 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4736 -17.9356 -2.9717 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8792 -16.6435 -3.3826 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0135 -16.4754 -4.1775 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2231 -15.5001 -3.0504 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0505 -15.5860 -2.2442 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8516 -16.7387 -7.4666 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6663 -15.3827 -7.4797 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
3 8 1 0
4 3 2 0
5 4 1 0
5 6 1 0
6 7 2 0
7 8 1 0
9 6 1 0
10 9 1 0
11 10 1 0
11 5 2 0
12 11 1 0
13 14 2 0
13 12 1 0
14 15 1 0
15 10 2 0
16 13 1 0
17 16 2 0
17 18 1 0
18 19 1 0
19 12 2 0
20 18 1 0
20 21 1 0
22 21 1 0
22 23 1 0
24 23 1 0
25 26 1 0
25 24 1 0
27 28 1 0
27 26 1 0
29 30 1 0
29 28 1 0
31 30 1 0
32 31 1 0
32 33 1 0
33 34 2 0
34 39 1 0
35 36 2 0
35 34 1 0
36 37 1 0
37 38 2 0
38 39 1 0
38 42 1 0
39 40 2 0
40 46 1 0
40 41 1 0
41 43 2 0
42 41 1 0
43 44 1 0
45 47 1 0
45 44 1 0
46 45 2 0
47 48 1 0
49 35 1 0
50 49 2 0
50 32 1 0
M END
| 3,359 | 6.064751 | 0.098061 | -2.534196 | -9.036901 | -6.408281 | 2.62862 | -57,327.085558 |
2,466 | CO[C@@]1(NC(=O)CSCF)C(=O)N2C(C(=O)O)=C(CSc3nnnn3CCO)CO[C@@H]21 | RDKit 3D
31 33 0 0 1 0 0 0 0 0999 V2000
3.2488 0.3463 -0.5040 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5994 0.2162 0.8742 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5334 -0.0778 1.7284 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0998 -0.6052 3.0826 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6740 -1.9559 2.6821 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9401 -1.5194 1.5770 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1452 -2.0502 0.8428 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4425 -2.9430 3.6595 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4393 -2.5505 4.9569 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5648 -1.0783 5.3046 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3777 -0.1890 4.2067 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3528 -3.4915 6.1239 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6133 -4.0605 6.4934 S 0 0 0 0 0 0 0 0 0 0 0 0
0.2193 -2.9582 7.8053 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6881 -1.7316 7.9981 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0985 -1.2744 9.1343 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7062 -2.1529 9.6277 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6405 -3.2414 8.8134 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4374 -4.4269 9.1003 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7972 -4.3903 8.4136 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5624 -4.4630 7.0172 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2919 -4.3541 3.2265 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9204 -5.2659 3.9445 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6295 -4.5319 1.9348 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5046 0.9189 1.7888 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7176 2.1565 2.3443 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7953 2.5269 2.7713 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4819 3.0592 2.4661 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7302 2.8818 1.0933 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.2495 3.3991 1.9966 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3219 3.1115 1.1887 F 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
3 2 1 0
3 25 1 1
3 4 1 0
4 11 1 1
5 4 1 0
5 8 1 0
6 3 1 0
6 5 1 0
7 6 2 0
8 9 2 0
9 10 1 0
9 12 1 0
11 10 1 0
12 13 1 0
13 14 1 0
14 15 2 0
14 18 1 0
15 16 1 0
16 17 2 0
18 19 1 0
18 17 1 0
20 19 1 0
21 20 1 0
22 8 1 0
22 23 2 0
24 22 1 0
25 26 1 0
26 28 1 0
26 27 2 0
29 30 1 0
29 28 1 0
31 30 1 0
M END
| 3,361 | -2.48793 | -3.82644 | 1.499161 | -6.413723 | -1.880307 | 4.533417 | -63,516.997218 |
2,468 | O=c1[nH]c(=O)n([C@@H]2C[C@@H](O)[C@H](CO)O2)cc1F | RDKit 3D
17 18 0 0 1 0 0 0 0 0999 V2000
-1.3663 -0.5657 -0.3201 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1084 0.3644 0.8780 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0485 1.3499 0.3224 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4936 0.7508 -0.8809 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0085 -0.5749 -1.0305 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0406 -0.9059 -2.4524 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6257 -0.0345 -3.3561 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6756 -0.2990 -4.6743 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1000 -1.5200 -5.2343 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0943 -1.8450 -6.4059 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4795 -2.3215 -4.2337 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5585 -2.1023 -2.8657 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0894 -2.8902 -2.1013 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2417 0.5588 -5.5322 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.5858 2.7263 -0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4053 3.5203 -0.6767 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6762 -0.3187 2.0450 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 17 1 1
3 2 1 0
4 3 1 0
5 4 1 0
5 1 1 0
5 6 1 6
7 6 1 0
8 7 2 0
9 8 1 0
9 11 1 0
10 9 2 0
11 12 1 0
12 6 1 0
12 13 2 0
14 8 1 0
3 15 1 6
16 15 1 0
M END
| 3,363 | -1.246208 | 0.031131 | 2.769831 | -6.805567 | -1.496626 | 5.308941 | -25,443.233867 |
2,469 | Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@@H]12 | RDKit 3D
30 33 0 0 1 0 0 0 0 0999 V2000
2.7744 1.3800 0.8616 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9076 1.8289 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2921 3.0514 -0.4867 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4928 2.7526 -1.2220 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7772 1.4705 -1.1810 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7672 0.8871 -0.4123 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4524 3.6518 -1.9134 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1332 4.2307 -3.1432 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9916 5.0347 -3.8738 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2595 5.2799 -3.3475 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6332 4.7377 -2.1192 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7376 3.9317 -1.4141 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2419 3.2962 0.1342 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.8803 4.0116 -3.6335 F 0 0 0 0 0 0 0 0 0 0 0 0
3.5783 4.3244 -0.2179 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9784 4.5380 0.8331 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6080 5.2564 -1.2258 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9846 6.5376 -1.0852 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4579 6.7020 -0.7344 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8591 7.4840 0.4349 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2096 7.3788 0.1938 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1712 7.8690 0.7608 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9695 8.5701 0.8237 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5253 9.2651 -0.5191 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3884 7.8231 -1.7373 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.8522 9.9223 -0.3887 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5715 10.2759 -1.0119 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4698 9.5898 1.8724 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6588 10.3585 2.3411 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7505 9.6275 2.2276 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 15 1 0
3 2 2 0
4 5 2 0
4 3 1 0
5 6 1 0
6 2 1 0
7 12 1 0
7 4 1 0
8 7 2 0
9 10 2 0
9 8 1 0
10 11 1 0
11 12 2 0
12 13 1 0
14 8 1 0
15 16 2 0
18 17 1 1
17 15 1 0
18 19 1 0
18 21 1 0
19 20 1 0
20 23 1 0
21 20 1 0
21 22 2 0
23 28 1 1
24 26 1 0
24 23 1 0
19 25 1 6
25 24 1 0
27 24 1 0
28 30 1 0
28 29 2 0
M END
| 3,364 | 0.628491 | -1.434206 | -6.050488 | -6.606924 | -1.414992 | 5.191932 | -60,758.160762 |
2,472 | Nc1nc(F)nc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O | RDKit 3D
20 22 0 0 1 0 0 0 0 0999 V2000
0.1154 2.5559 2.4138 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1231 2.2520 2.7171 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6818 1.8890 1.5052 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.9911 0.4715 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4076 2.4385 1.0619 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7281 2.5383 0.4080 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8068 3.6606 -0.6596 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3220 4.8847 0.1305 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9327 4.2789 1.4290 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7183 2.8393 1.3568 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4342 4.4875 1.5653 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1297 3.9647 0.4327 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2039 5.7145 -0.5919 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6137 3.9858 -1.3144 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9587 1.6957 -0.8266 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2038 1.2842 -1.0167 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2036 1.1352 -0.1588 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9670 1.4373 1.1329 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9649 1.2793 2.0269 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5028 0.9727 -2.2787 F 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
3 2 1 0
4 5 1 0
4 3 2 0
5 1 1 0
6 5 1 1
6 10 1 0
7 8 1 0
7 6 1 0
8 9 1 0
9 11 1 6
10 9 1 0
12 11 1 0
8 13 1 6
7 14 1 1
15 4 1 0
16 15 2 0
16 17 1 0
17 18 2 0
18 3 1 0
18 19 1 0
20 16 1 0
M END
| 3,367 | 0.663101 | -1.521432 | 4.101438 | -6.272224 | -0.797294 | 5.474931 | -28,919.325771 |
2,473 | Nc1nc(F)nc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O | RDKit 3D
24 26 0 0 1 0 0 0 0 0999 V2000
1.7173 0.5859 1.0262 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9162 -0.4443 1.1223 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1470 -0.1149 0.3028 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0313 1.1398 -0.2825 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2392 1.5978 0.1971 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0560 2.7392 -0.2346 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2586 3.9998 -0.7043 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1584 5.1178 -0.1628 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5819 4.5177 1.1862 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8679 3.1461 0.8568 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7716 5.1180 1.9224 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9224 5.3349 1.0798 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9491 4.0918 0.7797 P 0 0 0 0 0 0 0 0 0 0 0 0
5.9631 3.0624 1.8314 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5642 3.6929 -0.7364 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3549 4.8434 0.5589 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2494 5.2706 -1.0798 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0080 4.1551 -0.0892 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8367 1.7486 -1.1167 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9027 0.9902 -1.3349 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2116 -0.2124 -0.8775 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3367 -0.7969 -0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6282 -2.0171 0.4559 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8140 1.5334 -2.1431 F 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
3 2 1 0
4 5 1 0
4 3 2 0
5 1 1 0
6 5 1 1
6 10 1 0
7 6 1 0
7 8 1 0
7 18 1 1
8 9 1 0
9 11 1 6
10 9 1 0
12 11 1 0
13 12 1 0
13 14 2 0
15 13 1 0
16 13 1 0
8 17 1 6
19 4 1 0
20 19 2 0
20 21 1 0
21 22 2 0
22 3 1 0
22 23 1 0
24 20 1 0
M END
| 3,368 | -1.510687 | 1.371607 | -0.757084 | -6.351137 | -0.873485 | 5.477652 | -44,367.855877 |
2,474 | CN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21 | RDKit 3D
21 23 0 0 0 0 0 0 0 0999 V2000
1.0125 0.1199 0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4762 0.0792 0.1236 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0615 -1.1794 -0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3858 -2.1838 -0.1559 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5865 -1.2013 0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0610 -0.8216 1.3539 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9726 0.4105 1.7023 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3832 1.4879 0.8571 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2028 1.2925 0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6993 2.3670 -0.6590 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3383 3.5994 -0.6882 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5083 3.7772 0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0192 2.7411 0.8191 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3350 5.3263 0.0137 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.4982 0.7910 3.0478 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7790 1.6576 3.8881 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2315 1.9780 5.1662 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4354 1.4434 5.6293 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1799 0.5929 4.8132 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7049 0.2768 3.5452 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4648 -0.5207 2.7757 F 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
3 5 1 0
3 2 1 0
4 3 2 0
5 6 1 0
6 7 2 0
7 15 1 0
8 7 1 0
9 2 1 0
9 8 2 0
10 9 1 0
11 10 2 0
11 12 1 0
12 13 2 0
13 8 1 0
14 12 1 0
15 20 1 0
15 16 2 0
16 17 1 0
17 18 2 0
19 18 1 0
20 19 2 0
21 20 1 0
M END
| 3,369 | -1.346824 | 3.499255 | 0.544809 | -6.353858 | -1.662616 | 4.691243 | -37,053.396113 |
2,475 | CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@H](O)C[C@@]21C | RDKit 3D
30 33 0 0 1 0 0 0 0 0999 V2000
2.1780 -6.2800 -2.8718 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9349 -4.9809 -2.9784 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8857 -4.7749 -3.7034 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4176 -4.0495 -2.1410 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1378 -2.8187 -2.0759 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4309 -2.9798 -1.2705 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6626 -3.9947 -0.6461 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4082 -1.8056 -1.3085 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1494 -1.5891 0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2659 -0.6257 -0.3863 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8039 -1.2209 -1.7151 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5910 -2.0163 -2.3718 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1372 -1.5126 -3.7665 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1439 -0.6878 -4.5671 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7503 0.4480 -3.7095 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6119 -0.2438 -2.6276 C 0 0 1 0 0 0 0 0 0 0 0 0
9.4232 0.7505 -1.7836 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2812 1.6548 -2.6694 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4218 2.4093 -3.6497 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5421 3.7477 -3.7667 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8446 4.5679 -4.7749 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9783 5.7834 -4.8161 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0110 3.7975 -5.7813 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4153 2.5247 -5.1718 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4800 1.5828 -4.5377 C 0 0 2 0 0 0 0 0 0 0 0 0
9.3567 0.9324 -5.6478 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6839 1.0739 -2.9836 F 0 0 0 0 0 0 0 0 0 0 0 0
6.4986 -0.1810 -5.7345 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0082 -3.4988 -2.4922 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6075 -0.6546 -1.6024 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
2 4 1 0
3 2 2 0
4 5 1 0
5 6 1 0
6 7 2 0
8 30 1 6
8 6 1 0
8 9 1 0
10 9 1 0
11 10 1 1
12 29 1 6
12 11 1 0
12 8 1 0
13 12 1 0
14 13 1 0
14 15 1 0
15 27 1 1
15 16 1 0
16 17 1 1
16 11 1 0
18 17 1 0
19 18 1 0
20 19 2 0
21 20 1 0
22 21 2 0
23 24 1 0
23 21 1 0
24 25 1 0
25 26 1 6
25 15 1 0
25 19 1 0
14 28 1 6
M END
| 3,370 | 0.757024 | -4.291344 | -0.240783 | -6.250455 | -1.249003 | 5.001453 | -39,355.341579 |
2,477 | OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 | RDKit 3D
30 33 0 0 0 0 0 0 0 0999 V2000
1.2566 3.6550 0.9636 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6393 4.7030 1.9030 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8111 4.5089 2.0017 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1050 3.1557 2.4808 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4856 2.1205 1.5311 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9604 2.2695 1.3461 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7780 1.7528 2.4500 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1602 1.2960 1.9603 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0229 0.6819 3.0738 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3612 1.6265 4.1463 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3351 1.1846 5.4944 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4878 -0.1644 5.8506 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4141 -0.5604 7.1870 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2317 0.3827 8.1968 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1277 1.7332 7.8606 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1617 2.1289 6.5240 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9244 3.8436 6.0897 S 0 0 0 0 0 0 0 0 0 0 0 0
5.0360 3.9036 4.7006 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1113 2.7849 3.8450 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9424 2.8644 2.7201 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6483 4.0371 2.4393 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5712 5.1373 3.2923 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7762 5.0554 4.4345 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4563 4.1207 1.1750 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9571 2.9167 0.8129 F 0 0 0 0 0 0 0 0 0 0 0 0
6.7072 4.5584 0.1334 F 0 0 0 0 0 0 0 0 0 0 0 0
8.4983 4.9735 1.2910 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.4679 5.5384 2.8048 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6791 6.8383 2.0312 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3697 7.7289 2.9023 O 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0
1 2 1 0
2 3 1 0
3 4 1 0
3 28 1 0
5 4 1 0
6 5 1 0
6 7 1 0
8 7 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 2 0
11 16 1 0
12 13 1 0
13 14 2 0
15 14 1 0
16 15 2 0
17 16 1 0
18 17 1 0
19 10 1 0
19 18 2 0
20 19 1 0
21 20 2 0
21 22 1 0
22 23 2 0
23 18 1 0
24 27 1 0
24 21 1 0
25 24 1 0
26 24 1 0
29 28 1 0
29 30 1 0
M END
| 3,372 | -0.713105 | -1.290615 | 0.914308 | -5.246355 | -0.887091 | 4.359264 | -48,739.910324 |
2,478 | CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(F)ccc1-2 | RDKit 3D
22 24 0 0 0 0 0 0 0 0999 V2000
2.7680 -1.7303 0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2596 -1.4437 0.2571 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5888 -0.7450 1.4806 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4647 0.5923 1.4623 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1070 1.2352 0.4848 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8104 1.2083 2.7556 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8234 2.5672 3.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5065 3.7899 2.2196 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3024 4.4496 2.7369 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2664 5.0738 3.9522 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2876 5.7047 4.3458 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5011 5.0176 4.8364 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3578 3.9132 5.0370 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1803 2.6896 4.3351 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3628 1.4034 4.8123 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1520 0.4999 3.8929 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4069 3.9922 5.9635 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6132 5.1452 6.7114 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7574 6.2237 6.5137 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7153 6.1709 5.6036 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9477 7.3478 7.2291 F 0 0 0 0 0 0 0 0 0 0 0 0
2.1022 4.4232 1.9054 C 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 6 1 0
5 4 2 0
6 7 2 0
6 16 1 0
7 14 1 0
8 9 1 0
8 7 1 0
9 10 1 0
10 11 2 0
10 12 1 0
12 13 2 0
12 20 1 0
13 17 1 0
14 15 1 0
14 13 1 0
16 15 2 0
17 18 2 0
19 18 1 0
19 21 1 0
20 19 2 0
22 9 1 0
M END
| 3,373 | 2.373183 | -0.516174 | -0.453932 | -6.560665 | -1.480299 | 5.080366 | -29,111.251865 |
2,479 | C[C@@H]1CCc2cc(F)cc3c(=O)c(C(=O)O)cn1c23 | RDKit 3D
19 21 0 0 1 0 0 0 0 0999 V2000
1.1130 0.3334 -0.2314 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5497 0.0099 0.2005 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5546 1.1282 -0.0956 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7530 1.3102 -1.6030 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0661 -0.0100 -2.2713 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6907 -1.2345 -1.6652 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0159 -1.2505 -0.4362 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6933 -2.4278 0.1425 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9768 -3.6588 -0.3910 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6539 -3.7540 -1.6644 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9335 -4.8407 -2.2157 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0107 -2.4656 -2.2875 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6862 -2.4739 -3.5176 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0325 -1.2728 -4.0956 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7381 -0.0507 -3.4864 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6835 -1.2584 -5.2751 F 0 0 0 0 0 0 0 0 0 0 0 0
2.5486 -4.8607 0.3980 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9798 -4.7606 1.4687 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8319 -6.0435 -0.1559 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6
3 2 1 0
4 3 1 0
5 6 2 0
5 4 1 0
6 7 1 0
7 8 1 0
7 2 1 0
9 8 2 0
9 17 1 0
10 9 1 0
11 10 2 0
12 6 1 0
12 10 1 0
13 12 2 0
14 13 1 0
14 15 2 0
15 5 1 0
16 14 1 0
17 18 2 0
19 17 1 0
M END
| 3,374 | 0.16043 | 9.621595 | -0.649994 | -6.315762 | -1.83949 | 4.476273 | -25,062.502358 |
2,485 | CC(=O)OCC(=O)[C@]12OC(C)(C)O[C@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@@]12C | RDKit 3D
35 39 0 0 1 0 0 0 0 0999 V2000
3.7348 0.5962 1.7741 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6149 -0.1386 0.7958 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1701 -1.1965 0.9961 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7091 0.5475 -0.3752 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6126 -0.0004 -1.3282 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0602 0.3032 -0.9408 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3245 0.9526 0.0527 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1575 -0.2182 -1.8696 C 0 0 2 0 0 0 0 0 0 0 0 0
9.3488 -0.8468 -1.0598 C 0 0 2 0 0 0 0 0 0 0 0 0
10.5605 0.0961 -1.1981 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9293 1.4051 -1.7084 C 0 0 2 0 0 0 0 0 0 0 0 0
8.8322 0.9486 -2.7042 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9613 2.1736 -3.0155 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7688 3.3694 -3.5710 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9946 3.7457 -2.6881 C 0 0 1 0 0 0 0 0 0 0 0 0
10.8408 2.5002 -2.2810 C 0 0 1 0 0 0 0 0 0 0 0 0
11.9472 2.8835 -1.2850 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8419 3.9808 -1.8479 C 0 0 1 0 0 0 0 0 0 0 0 0
12.0128 5.1777 -2.2319 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2265 6.3723 -1.6576 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4058 7.5609 -1.9543 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6117 8.6452 -1.4158 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3393 7.3662 -2.9532 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1082 6.1784 -3.5285 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9062 4.9191 -3.2519 C 0 0 2 0 0 0 0 0 0 0 0 0
11.5396 4.5187 -4.6206 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7947 4.3243 -0.8909 F 0 0 0 0 0 0 0 0 0 0 0 0
9.4120 4.2442 -1.4919 F 0 0 0 0 0 0 0 0 0 0 0 0
7.8785 4.4673 -3.7293 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3895 0.3485 -4.0128 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5580 -2.0960 -1.7098 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3128 -2.5107 -2.2580 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6657 -1.2818 -2.6771 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5861 -3.3659 -3.4846 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4475 -3.2336 -1.2203 C 0 0 0 0 0 0 0 0 0 0 0 0
2 3 2 0
2 1 1 0
4 2 1 0
5 6 1 0
5 4 1 0
6 7 2 0
8 9 1 0
8 6 1 1
9 10 1 6
11 10 1 6
12 30 1 6
12 8 1 0
12 11 1 0
13 12 1 0
14 13 1 0
14 15 1 0
15 16 1 0
15 28 1 1
16 11 1 0
16 17 1 1
18 17 1 0
18 27 1 1
19 18 1 0
19 20 2 0
21 20 1 0
21 22 2 0
23 21 1 0
24 25 1 0
24 23 2 0
25 26 1 6
25 15 1 0
25 19 1 0
14 29 1 1
31 9 1 0
32 31 1 0
32 35 1 0
33 32 1 0
33 8 1 0
34 32 1 0
M END
| 3,382 | -1.955495 | -5.480434 | -4.004423 | -6.397397 | -1.627241 | 4.770156 | -47,245.939749 |
2,489 | CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1 | RDKit 3D
22 23 0 0 1 0 0 0 0 0999 V2000
1.6606 1.2818 -0.4856 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9351 2.5431 -0.6022 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6994 3.7166 -0.1789 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7228 3.8544 1.3482 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5328 5.0622 1.8438 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9427 6.3974 1.4179 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4795 7.0870 0.3246 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9180 8.2903 -0.1061 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8133 8.8215 0.5596 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2743 8.1426 1.6557 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8328 6.9374 2.0809 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5610 4.9192 3.2766 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5073 5.5654 4.0148 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5169 5.2457 5.3826 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4458 5.8289 6.2306 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3843 6.7417 5.7308 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3712 7.0611 4.3737 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4401 6.4816 3.5113 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3490 7.4092 6.6658 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7489 6.5728 7.6525 F 0 0 0 0 0 0 0 0 0 0 0 0
7.4591 7.8448 6.0267 F 0 0 0 0 0 0 0 0 0 0 0 0
5.8026 8.4902 7.2762 F 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
2 3 1 0
3 4 1 0
5 4 1 6
5 12 1 0
6 5 1 0
6 11 1 0
7 6 2 0
8 7 1 0
8 9 2 0
9 10 1 0
10 11 2 0
12 13 1 0
13 14 2 0
14 15 1 0
16 15 2 0
16 19 1 0
17 16 1 0
18 13 1 0
18 17 2 0
19 22 1 0
19 20 1 0
21 19 1 0
M END
| 3,386 | -1.652628 | -0.865991 | -4.118162 | -6.108956 | -0.424498 | 5.684458 | -29,609.816759 |
2,491 | C[C@]12C=CC(=O)C=C1[C@H](F)C[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@@]2(O)C(=O)CO | RDKit 3D
27 30 0 0 1 0 0 0 0 0999 V2000
2.3296 0.1849 3.7454 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3929 0.1693 2.6186 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9618 -0.7282 1.4430 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9380 -2.2365 1.7878 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2512 -2.7086 2.4842 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7800 -1.7706 3.6104 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7773 -0.3173 3.1118 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2528 0.8023 4.0542 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7314 2.1021 3.3805 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7112 1.6785 2.2703 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3357 1.8012 0.8754 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5007 1.5048 0.6514 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4771 2.3121 -0.2767 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1602 2.2113 -1.4946 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4952 2.4287 2.2942 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2054 -2.1907 4.0172 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3105 -3.6644 4.3940 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6922 -4.5471 3.3379 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4365 -5.4937 2.7398 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9468 -6.3176 1.6143 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6511 -7.1732 1.0853 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5663 -6.0402 1.1754 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8153 -5.0983 1.7658 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2615 -4.2357 2.9219 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2938 -4.5625 4.1046 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6588 -3.8403 5.6324 F 0 0 0 0 0 0 0 0 0 0 0 0
1.7265 -2.6180 2.4437 O 0 0 0 0 0 0 0 0 0 0 0 0
2 7 1 0
2 1 1 1
3 4 1 0
3 2 1 0
4 27 1 1
5 4 1 1
5 24 1 0
5 6 1 0
6 16 1 6
7 6 1 0
7 8 1 1
9 8 1 0
10 11 1 0
10 15 1 6
10 2 1 0
10 9 1 0
12 11 2 0
13 11 1 0
14 13 1 0
16 17 1 0
17 26 1 1
18 17 1 0
19 18 2 0
20 19 1 0
21 20 2 0
22 20 1 0
22 23 2 0
23 24 1 0
24 18 1 0
24 25 1 1
M END
| 3,390 | -1.464336 | 5.903005 | 3.739356 | -6.470867 | -1.695269 | 4.775598 | -35,167.562466 |
2,492 | O=C(O)CCC/C=C/C[C@@H]1[C@H](/C=C/[C@H](O)COc2cccc(C(F)(F)F)c2)[C@H](O)C[C@H]1O | RDKit 3D
32 33 0 0 1 0 0 0 0 0999 V2000
-0.3255 -0.5817 2.4874 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9185 0.6527 1.7636 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1836 0.7084 0.4028 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2549 0.2442 0.7855 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0225 -0.9125 1.8106 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8852 -2.1933 1.1897 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1762 -0.1174 -0.3425 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3353 0.4921 -0.6062 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2599 0.1091 -1.7301 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7099 -0.0632 -1.2466 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1760 1.1975 -0.7791 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4491 1.2837 -0.2929 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3388 0.2068 -0.2148 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6241 0.4118 0.2956 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0320 1.6691 0.7268 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1326 2.7395 0.6446 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8499 2.5553 0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5467 4.0915 1.1632 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8570 4.3292 0.9326 F 0 0 0 0 0 0 0 0 0 0 0 0
8.8439 5.0952 0.5938 F 0 0 0 0 0 0 0 0 0 0 0 0
9.3602 4.1898 2.5007 F 0 0 0 0 0 0 0 0 0 0 0 0
3.8273 -1.1191 -2.3072 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8571 -0.1636 -0.6853 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2490 0.2898 -1.0338 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3464 -0.4725 -0.9764 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7368 -0.0205 -1.3380 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7080 0.0761 -0.1398 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9746 -1.2466 0.5885 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7768 -2.2499 -0.2343 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3089 -2.0138 -1.2899 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8958 -3.4902 0.3196 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7552 1.8587 2.5167 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
2 32 1 1
3 4 1 0
3 2 1 0
4 5 1 0
5 1 1 0
5 6 1 6
4 7 1 6
8 7 2 0
9 10 1 0
9 8 1 0
10 11 1 0
11 12 1 0
12 13 2 0
12 17 1 0
13 14 1 0
14 15 2 0
16 15 1 0
16 18 1 0
17 16 2 0
18 21 1 0
19 18 1 0
20 18 1 0
9 22 1 1
3 23 1 6
24 25 2 0
24 23 1 0
26 25 1 0
26 27 1 0
27 28 1 0
29 31 1 0
29 28 1 0
30 29 2 0
M END
| 3,391 | 4.641404 | -2.138127 | 0.393925 | -6.473589 | -0.810899 | 5.662689 | -44,754.801374 |
2,494 | CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21 | RDKit 3D
27 29 0 0 0 0 0 0 0 0999 V2000
1.6491 -1.8949 -5.5232 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1431 -2.1532 -5.3192 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6136 -1.8749 -3.9542 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0125 -2.7533 -2.9319 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4646 -4.2248 -2.9145 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0767 -1.8264 -3.9101 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5929 -1.2261 -2.5916 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0688 -1.1755 -2.5053 N 0 0 0 0 0 0 0 0 0 0 0 0
7.6993 -2.3898 -2.2710 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0660 -3.4219 -2.1131 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2225 -2.3436 -2.2028 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6417 -1.6953 -0.9687 N 0 0 0 0 0 0 0 0 0 0 0 0
9.4726 -0.4285 -0.8574 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8697 0.4454 -1.9362 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7529 0.0501 -2.7111 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2685 0.9399 -3.6893 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8685 2.1689 -3.9236 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9852 2.5349 -3.1703 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4717 1.6901 -2.1861 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7726 4.0725 -3.4689 Cl 0 0 0 0 0 0 0 0 0 0 0 0
10.0070 0.2077 0.3832 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1744 -0.3017 0.9761 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6953 0.2475 2.1435 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0492 1.3246 2.7563 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8795 1.8424 2.2020 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3790 1.2771 1.0347 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2277 1.7806 0.5378 F 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 6 1 0
3 4 1 0
4 5 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 11 1 0
9 10 2 0
11 12 1 0
12 13 2 0
13 21 1 0
14 13 1 0
15 8 1 0
15 14 2 0
16 15 1 0
17 16 2 0
17 18 1 0
18 19 2 0
19 14 1 0
20 18 1 0
21 22 2 0
21 26 1 0
22 23 1 0
23 24 2 0
25 24 1 0
26 25 2 0
27 26 1 0
M END
| 3,393 | 0.456242 | 1.516719 | -0.531564 | -5.61643 | -1.69799 | 3.918439 | -43,907.991345 |
2,495 | C[C@H](C(=O)O)c1ccc(-c2ccccc2)c(F)c1 | RDKit 3D
18 19 0 0 1 0 0 0 0 0999 V2000
1.5064 -0.8625 0.8174 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6203 -0.0668 0.1216 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0719 1.1495 0.9189 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8562 2.4443 0.4346 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2546 3.5455 1.1841 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8843 3.4378 2.4299 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0948 2.1255 2.8943 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7031 1.0079 2.1649 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3255 4.6157 3.2192 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5432 4.5741 3.9195 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9615 5.6551 4.6937 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1701 6.8012 4.7833 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9603 6.8575 4.0889 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5416 5.7788 3.3122 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0240 4.7684 0.6552 F 0 0 0 0 0 0 0 0 0 0 0 0
3.8000 -0.9891 -0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7517 -2.1930 -0.2136 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9245 -0.3588 -0.6704 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1
2 3 1 0
3 8 2 0
4 3 1 0
4 5 2 0
5 6 1 0
6 7 2 0
6 9 1 0
8 7 1 0
9 14 1 0
9 10 2 0
10 11 1 0
11 12 2 0
13 12 1 0
14 13 2 0
15 5 1 0
16 17 2 0
16 2 1 0
18 16 1 0
M END
| 3,394 | -0.944007 | 3.430842 | 1.610428 | -6.391954 | -1.227233 | 5.164721 | -22,578.023024 |
2,496 | CC(=O)O[C@H](C)OC(=O)[C@@H](C)c1ccc(-c2ccccc2)c(F)c1 | RDKit 3D
24 25 0 0 1 0 0 0 0 0999 V2000
1.2956 0.3402 -0.9261 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6156 0.6124 -0.1865 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5372 1.8620 0.6839 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8530 1.8472 1.9043 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7541 3.0119 2.6522 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3060 4.2369 2.2486 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9855 4.2231 1.0185 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1036 3.0663 0.2526 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2106 5.4793 3.0569 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0377 5.8300 3.7481 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9650 7.0217 4.4677 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0602 7.8859 4.5185 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2331 7.5470 3.8426 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3066 6.3563 3.1216 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0973 2.9353 3.8322 F 0 0 0 0 0 0 0 0 0 0 0 0
3.0251 -0.6026 0.6411 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3072 -1.5371 0.9139 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3256 -0.5049 1.0306 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8092 -1.4861 1.9618 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7823 -2.4153 1.2706 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5226 -0.7770 2.9700 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7677 -0.1670 3.9348 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5627 -0.2351 3.9819 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6510 0.5883 4.8952 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1
2 16 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 15 1 0
6 5 2 0
6 9 1 0
7 6 1 0
8 3 1 0
8 7 2 0
9 14 1 0
9 10 2 0
10 11 1 0
11 12 2 0
13 12 1 0
14 13 2 0
16 17 2 0
16 18 1 0
18 19 1 0
19 21 1 0
19 20 1 6
21 22 1 0
22 23 2 0
22 24 1 0
M END
| 3,395 | 3.229113 | 0.959996 | -1.083485 | -6.049091 | -0.838111 | 5.21098 | -30,918.751666 |
2,498 | CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 | RDKit 3D
19 19 0 0 0 0 0 0 0 0999 V2000
2.5706 3.1288 -1.8386 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0647 2.8810 -1.5648 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9300 3.2553 -2.7799 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4984 3.7194 -0.3590 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4613 4.9397 -0.3733 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9261 2.9809 0.7360 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3834 3.4300 1.9813 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4452 4.7906 2.3310 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9249 5.1888 3.5776 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3355 4.2028 4.4930 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2425 2.8512 4.1655 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7813 2.4641 2.9178 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9032 4.5073 5.8157 N 0 0 0 0 0 0 0 0 0 0 0 0
7.5296 5.5541 5.9482 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7423 3.6641 6.6996 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9195 6.6837 3.8737 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1493 7.3414 2.9765 F 0 0 0 0 0 0 0 0 0 0 0 0
5.4050 6.9480 5.0891 F 0 0 0 0 0 0 0 0 0 0 0 0
7.1469 7.2209 3.7968 F 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 4 1 0
3 2 1 0
4 6 1 0
5 4 2 0
6 7 1 0
7 8 2 0
7 12 1 0
8 9 1 0
9 16 1 0
9 10 2 0
10 13 1 0
11 10 1 0
12 11 2 0
13 14 1 0
13 15 2 0
16 18 1 0
17 16 1 0
19 16 1 0
M CHG 2 13 1 14 -1
M END
| 3,397 | -1.946579 | -6.260864 | -5.437337 | -6.971557 | -2.487121 | 4.484436 | -28,855.48413 |
2,499 | O=C1CN2CCO[C@@]2(c2ccccc2F)c2cc(Cl)ccc2N1CCO | RDKit 3D
26 29 0 0 1 0 0 0 0 0999 V2000
3.3192 0.6417 -2.3580 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6344 -0.0293 -1.1414 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7097 -0.4701 -0.2995 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9470 0.0823 -0.8138 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7382 0.2622 -2.2558 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1329 -0.8644 -3.1086 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4423 -2.1746 -2.7347 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4751 -2.5996 -3.3583 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9423 -2.8217 -1.6230 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0023 -2.2791 -0.8412 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0617 -0.9157 -0.4570 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1529 -0.4939 0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1538 -1.3787 0.6984 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1078 -2.7152 0.3175 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0363 -3.1457 -0.4552 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4898 -0.7951 1.6790 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.2517 -4.0482 -1.1892 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0029 -3.7621 -0.3411 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4106 -4.9747 0.1097 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1534 1.4770 -0.1911 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3883 1.8997 0.9032 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5342 3.1776 1.4448 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4622 4.0637 0.8978 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2512 3.6638 -0.1812 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0887 2.3849 -0.7011 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9003 2.0105 -1.7129 F 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0
1 2 1 0
2 3 1 0
4 11 1 0
4 3 1 0
4 20 1 1
5 6 1 0
5 4 1 0
6 7 1 0
7 9 1 0
8 7 2 0
9 17 1 0
9 10 1 0
10 11 2 0
10 15 1 0
11 12 1 0
12 13 2 0
13 16 1 0
14 13 1 0
15 14 2 0
17 18 1 0
18 19 1 0
20 21 2 0
21 22 1 0
23 22 2 0
24 23 1 0
25 20 1 0
25 24 2 0
26 25 1 0
M END
| 3,398 | 0.907057 | 1.301314 | 1.658232 | -6.032764 | -0.933351 | 5.099414 | -44,355.509974 |
2,500 | O=C1CN=C(c2ccccc2F)c2cc(Cl)ccc2N1CC1CC1 | RDKit 3D
24 27 0 0 0 0 0 0 0 0999 V2000
0.1475 -0.1566 3.5178 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5348 0.3524 3.8245 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3426 -0.7470 2.8082 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5524 -0.4719 1.3342 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9880 -0.4880 0.9672 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5628 -1.7366 0.7783 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9031 -2.7630 0.8009 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0821 -1.7294 0.6026 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6986 -1.4092 1.8846 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6061 -0.2039 2.3225 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9483 0.9042 1.5760 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7186 0.7262 0.9022 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1859 1.8020 0.1703 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8314 3.0295 0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0429 3.1944 0.7818 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5949 2.1497 1.5074 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8772 4.7383 0.7037 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.2718 0.0904 3.6255 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4721 -0.5569 3.9643 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0999 -0.3266 5.1850 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5301 0.5557 6.1073 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3303 1.1992 5.8077 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7247 0.9549 4.5813 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5443 1.5675 4.3290 F 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
3 1 1 0
3 2 1 0
4 3 1 0
5 4 1 0
6 7 2 0
6 5 1 0
8 6 1 0
8 9 1 0
9 10 2 0
10 18 1 0
11 10 1 0
12 5 1 0
12 11 2 0
13 12 1 0
14 13 2 0
14 15 1 0
15 16 2 0
16 11 1 0
17 15 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 23 1 0
M END
| 3,400 | 0.409588 | 2.343718 | 0.680663 | -6.269503 | -1.665337 | 4.604166 | -40,228.968309 |
2,501 | Fc1ccc([C@](c2ccccc2)(c2ccccc2F)n2ccnc2)cc1 | RDKit 3D
26 29 0 0 1 0 0 0 0 0999 V2000
-1.9217 1.3039 0.5820 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9384 1.6039 1.5211 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4043 1.3153 1.2595 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7892 0.7233 0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2104 0.4530 -0.8990 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5499 0.7265 -0.6346 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2683 0.4205 -0.3118 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5397 1.0965 -1.6825 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2292 2.4586 -1.8412 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4458 3.1179 -3.0477 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9660 2.3972 -4.1183 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2672 1.0485 -4.0068 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0534 0.4047 -2.7844 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1728 3.0259 -5.2933 F 0 0 0 0 0 0 0 0 0 0 0 0
3.2627 0.9096 0.7721 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2300 1.8997 0.5537 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1369 2.2762 1.5479 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1050 1.6594 2.7965 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1628 0.6616 3.0450 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2738 0.3069 2.0405 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3803 -0.6663 2.3206 F 0 0 0 0 0 0 0 0 0 0 0 0
2.4806 -1.0535 -0.4186 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5523 -2.0810 -0.4653 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2799 -3.2367 -0.5847 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6296 -2.9670 -0.6100 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7127 -1.6596 -0.5024 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
3 2 1 0
4 3 2 0
5 6 2 0
5 4 1 0
6 1 1 0
7 8 1 0
7 4 1 0
7 15 1 0
9 8 2 0
10 9 1 0
11 12 1 0
11 10 2 0
12 13 2 0
13 8 1 0
14 11 1 0
15 20 1 0
16 15 2 0
16 17 1 0
17 18 2 0
18 19 1 0
20 21 1 0
20 19 2 0
7 22 1 6
23 22 1 0
24 23 2 0
25 24 1 0
25 26 2 0
26 22 1 0
M END
| 3,401 | -1.481481 | 3.924245 | 1.455349 | -5.85589 | -0.718381 | 5.137509 | -31,486.927905 |
2,502 | CC(C)n1c(/C=C/[C@H](O)C[C@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21 | RDKit 3D
30 32 0 0 1 0 0 0 0 0999 V2000
-0.0902 1.4346 -0.9006 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7558 2.1183 0.1841 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5244 1.1261 1.0712 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6228 3.1837 -0.3511 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5425 4.5044 0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7516 5.1041 1.0554 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8952 6.4700 1.2653 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8107 7.2367 0.5151 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5954 6.6459 -0.4635 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4604 5.2667 -0.7068 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1113 4.3601 -1.6095 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5749 3.0978 -1.3760 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8825 1.8350 -2.0434 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2222 1.7063 -3.3358 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5860 0.3933 -3.9884 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8790 0.4679 -4.8311 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8571 1.4432 -6.0144 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1073 1.2885 -6.8887 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2505 2.3081 -8.0244 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3039 2.8213 -8.3140 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1206 2.5750 -8.7120 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7211 1.1819 -6.8780 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6734 -0.6794 -3.0556 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1979 4.7322 -2.5424 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9968 5.7270 -3.5150 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0209 6.1171 -4.3795 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2612 5.5007 -4.2670 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5027 4.5120 -3.3173 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4708 4.1401 -2.4576 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2591 5.8738 -5.0921 F 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
4 5 1 0
4 2 1 0
5 6 2 0
6 7 1 0
8 7 2 0
9 8 1 0
10 9 2 0
10 5 1 0
11 12 2 0
11 10 1 0
12 4 1 0
13 12 1 0
14 13 2 0
15 14 1 0
15 23 1 1
16 15 1 0
17 16 1 0
18 17 1 0
19 18 1 0
20 19 2 0
21 19 1 0
17 22 1 6
24 29 1 0
24 11 1 0
25 24 2 0
26 27 2 0
26 25 1 0
27 28 1 0
28 29 2 0
30 27 1 0
M END
| 3,403 | -4.474168 | -2.899938 | 5.505736 | -5.333431 | -1.151042 | 4.18239 | -37,706.446578 |
2,503 | COCCCC/C(=N\OCCN)c1ccc(C(F)(F)F)cc1 | RDKit 3D
22 22 0 0 0 0 0 0 0 0999 V2000
13.1084 3.3124 -0.3777 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2530 2.2144 -0.1303 O 0 0 0 0 0 0 0 0 0 0 0 0
12.7570 0.9963 -0.6615 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7541 -0.1348 -0.4532 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4176 -0.4453 1.0165 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3159 0.4686 1.6017 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1403 0.2673 3.0883 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3211 -0.5907 3.5997 N 0 0 0 0 0 0 0 0 0 0 0 0
8.6264 -1.3170 2.6331 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6854 -2.2067 3.2563 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4287 -1.5042 3.7592 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6521 -0.8604 5.0556 N 0 0 0 0 0 0 0 0 0 0 0 0
10.9547 1.0379 4.0671 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9135 1.9710 3.6374 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6757 2.6882 4.5585 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4947 2.4900 5.9267 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5471 1.5596 6.3703 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7912 0.8434 5.4533 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3552 3.2221 6.9183 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4790 2.5265 7.2170 F 0 0 0 0 0 0 0 0 0 0 0 0
13.7560 4.4256 6.4484 F 0 0 0 0 0 0 0 0 0 0 0 0
12.7077 3.4362 8.0857 F 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
3 4 1 0
3 2 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
7 13 1 0
9 10 1 0
9 8 1 0
10 11 1 0
11 12 1 0
13 18 2 0
14 13 1 0
14 15 2 0
15 16 1 0
16 17 2 0
16 19 1 0
18 17 1 0
19 20 1 0
19 22 1 0
21 19 1 0
M END
| 3,404 | -0.57579 | -0.262512 | -4.30325 | -6.136167 | -1.387781 | 4.748387 | -31,120.32629 |
2,506 | CN(CC(=O)N1CCOCC1)Cc1c(Cl)cccc1NC(=O)c1ccccc1 | RDKit 3D
28 30 0 0 0 0 0 0 0 0999 V2000
-0.8098 1.3517 -1.4654 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0753 0.1496 -1.0480 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0062 -0.1877 -2.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5078 -0.5160 -3.3950 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3990 -1.5926 -3.5905 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7751 -1.9850 -4.8835 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2727 -1.3021 -5.9861 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5948 -0.2243 -5.8293 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9676 0.1493 -4.5399 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0829 1.5209 -4.4090 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.9130 -2.2154 -2.4392 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4700 -3.4756 -2.3497 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5172 -4.2613 -3.2920 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0037 -3.8533 -0.9955 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3142 -2.9270 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8184 -3.3669 1.2349 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0171 -4.7284 1.4680 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7174 -5.6548 0.4652 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2202 -5.2193 -0.7602 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4745 0.2932 0.2944 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6075 0.2953 1.3902 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7933 0.1066 1.1283 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1793 0.5201 2.6725 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1585 0.5880 3.7612 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7489 -0.3572 4.8887 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5764 -0.0827 5.3317 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5115 -0.2312 4.2775 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2008 0.7213 3.1146 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 20 1 0
3 2 1 0
4 3 1 0
5 4 1 0
5 11 1 0
6 5 2 0
7 8 2 0
7 6 1 0
8 9 1 0
9 10 1 0
9 4 2 0
11 12 1 0
12 14 1 0
13 12 2 0
14 19 1 0
14 15 2 0
15 16 1 0
16 17 2 0
18 17 1 0
19 18 2 0
20 21 1 0
21 23 1 0
22 21 2 0
23 28 1 0
23 24 1 0
24 25 1 0
25 26 1 0
27 26 1 0
28 27 1 0
M END
| 3,407 | 2.039954 | 2.367307 | 4.410473 | -5.92664 | -1.036754 | 4.889886 | -45,302.162449 |
2,508 | COc1ccc(C[C@H](C)NC[C@H](O)c2ccc(O)c(NC=O)c2)cc1 | RDKit 3D
25 26 0 0 1 0 0 0 0 0999 V2000
5.0643 1.6420 -2.3749 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1479 1.2950 -1.1996 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1076 2.4177 -0.9076 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7165 3.7305 -0.4648 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2855 3.8720 0.8132 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8623 5.0663 1.2244 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8856 6.1712 0.3603 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3223 6.0570 -0.9143 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7482 4.8439 -1.3086 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4713 7.3020 0.8576 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5154 8.4512 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5739 -0.0480 -1.3420 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9774 -0.5624 -2.5655 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5360 -0.1238 -2.9693 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3990 1.1426 -3.8001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2077 1.3830 -4.9176 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0140 2.5058 -5.7267 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9893 3.4209 -5.4262 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1762 3.1969 -4.3109 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3808 2.0693 -3.5229 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7727 4.5177 -6.1942 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8344 2.7730 -6.8727 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8464 1.9712 -7.9992 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6884 2.0319 -8.8702 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8739 -1.2142 -3.6370 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
7 10 1 0
7 6 2 0
8 7 1 0
9 8 2 0
9 4 1 0
11 10 1 0
12 2 1 0
13 12 1 0
14 13 1 0
15 20 1 0
15 14 1 0
16 15 2 0
17 18 2 0
17 16 1 0
18 19 1 0
19 20 2 0
21 18 1 0
22 17 1 0
23 22 1 0
24 23 2 0
14 25 1 6
M END
| 3,410 | -0.347168 | 2.065263 | 0.899414 | -5.488536 | -0.808178 | 4.680358 | -31,261.378294 |
2,512 | [O]C(=O)P([O])([O])=O | RDKit 3D
7 6 0 0 0 0 0 0 0 0999 V2000
0.8906 -0.2091 0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6164 -1.4362 0.2954 O 0 0 0 0 0 1 0 0 0 0 0 0
-0.0319 0.6642 -0.1478 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7795 0.3922 -0.0843 P 0 0 0 0 0 0 0 0 0 0 0 0
2.9365 0.9660 -1.5334 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9363 1.4771 1.0348 O 0 0 0 0 0 1 0 0 0 0 0 0
3.6859 -0.8571 0.1639 O 0 0 0 0 0 1 0 0 0 0 0 0
1 2 1 0
3 1 2 0
4 1 1 0
4 7 1 0
4 6 1 0
5 4 2 0
M RAD 3 2 2 6 2 7 2
M END
| 3,414 | -0.544989 | -0.251857 | 0.047876 | 10.005626 | 16.354042 | 6.348416 | -20,551.583273 |
2,514 | CC/C(=C(/CC)c1ccc(OP(=O)(O)O)cc1)c1ccc(OP(=O)(O)O)cc1 | RDKit 3D
28 29 0 0 0 0 0 0 0 0999 V2000
3.3051 0.0603 -1.0445 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7570 -0.0589 0.3884 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9629 1.1888 1.2334 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9470 1.9679 1.6736 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1328 3.1449 2.6189 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8376 4.5119 1.9772 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5255 1.7068 1.2793 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4321 1.3374 2.2387 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7634 1.1201 1.8877 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1492 1.2818 0.5598 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2316 1.6599 -0.4148 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0972 1.8705 -0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4991 1.1420 0.2119 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1834 -0.2491 -0.2064 P 0 0 0 0 0 0 0 0 0 0 0 0
-5.6228 -0.1263 -0.4968 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1924 -0.7317 -1.3828 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8376 -1.3052 0.9778 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3936 1.4760 1.5707 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0462 2.6197 1.0854 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3883 2.8732 1.3703 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1003 1.9570 2.1409 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4848 0.8100 2.6362 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1429 0.5754 2.3463 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4334 2.1725 2.5063 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5871 2.5852 1.4348 P 0 0 0 0 0 0 0 0 0 0 0 0
9.5972 1.8494 0.1617 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4563 4.1827 1.2783 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8852 2.4675 2.3871 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 18 1 0
3 4 2 0
4 5 1 0
6 5 1 0
7 4 1 0
7 8 2 0
9 8 1 0
10 9 2 0
11 12 2 0
11 10 1 0
12 7 1 0
13 10 1 0
14 13 1 0
14 17 1 0
15 14 2 0
16 14 1 0
18 23 2 0
19 20 2 0
19 18 1 0
20 21 1 0
21 24 1 0
21 22 2 0
23 22 1 0
25 28 1 0
25 24 1 0
26 25 2 0
27 25 1 0
M END
| 3,416 | 1.817144 | -1.60964 | 4.084396 | -6.040927 | -0.628583 | 5.412344 | -53,982.249787 |
2,516 | O=C(O)c1ccccc1OP(=O)(O)O | RDKit 3D
14 14 0 0 0 0 0 0 0 0999 V2000
-1.9598 -0.2973 -0.6641 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8881 0.5337 -1.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4230 0.1148 -0.7832 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6520 -1.1398 -0.2268 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4068 -1.9917 0.1325 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7170 -1.5422 -0.0949 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2542 -3.3227 0.8090 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1722 -3.9074 1.3279 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0064 -3.8613 0.8577 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9777 -1.5766 -0.0762 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8961 -1.0203 1.1849 P 0 0 0 0 0 0 0 0 0 0 0 0
3.0463 0.4397 1.2718 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2457 -1.7332 2.4558 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2291 -1.8710 0.8823 O 0 0 0 0 0 0 0 0 0 0 0 0
1 6 2 0
2 3 2 0
2 1 1 0
3 4 1 0
4 10 1 0
4 5 2 0
5 7 1 0
6 5 1 0
7 9 1 0
7 8 2 0
10 11 1 0
11 12 2 0
11 13 1 0
14 11 1 0
M END
| 3,418 | 0.756717 | 1.43277 | -3.57058 | -7.453198 | -1.817721 | 5.635478 | -28,945.964465 |
2,517 | C[C@@H]1O[C@@H]1P([O])([O])=O | RDKit 3D
8 8 0 0 1 0 0 0 0 0999 V2000
1.2049 0.5322 -0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6454 0.0960 -0.0291 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2644 -0.9051 -0.9273 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5604 0.5568 -1.0205 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4189 -1.9569 -2.2815 P 0 0 0 0 0 0 0 0 0 0 0 0
1.1862 -1.1257 -2.7154 O 0 0 0 0 0 1 0 0 0 0 0 0
3.5228 -2.1133 -3.3402 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1185 -3.2062 -1.4271 O 0 0 0 0 0 1 0 0 0 0 0 0
2 1 1 6
3 2 1 0
4 3 1 0
4 2 1 0
5 8 1 0
3 5 1 6
6 5 1 0
7 5 2 0
M RAD 2 6 2 8 2
M END
| 3,421 | 0.39603 | 4.532683 | 5.389358 | 4.8273 | 10.294067 | 5.466767 | -20,667.279358 |
2,518 | C[C@@](O)(/C=C/[C@H]1CC=CC(=O)O1)[C@@H](C[C@H](O)/C=C/C=C/C=C/CO)OP(=O)(O)O | RDKit 3D
29 29 0 0 1 0 0 0 0 0999 V2000
-1.5808 -0.4717 0.5271 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1815 -1.0945 0.4134 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2177 -2.6056 0.2659 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2346 -3.3292 -0.2075 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2741 -4.8270 -0.3384 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1398 -5.6073 0.3211 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4571 -7.0772 0.2837 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7247 -7.5018 0.2128 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8627 -6.5554 0.2832 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0069 -6.8996 0.4721 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5647 -5.2242 0.2018 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6044 -0.3757 -0.7223 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1093 -0.6499 -0.8457 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6609 -2.0123 -1.3423 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0576 -2.4623 -2.6514 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7175 -2.5060 -3.8223 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1599 -2.8563 -5.1283 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9450 -3.3974 -5.3968 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4748 -3.6944 -6.7351 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7287 -4.2245 -7.0241 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2086 -4.5276 -8.4126 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5943 -5.8942 -8.5654 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0828 -1.9233 -1.3872 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1001 -0.6638 -1.9560 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1560 0.4059 -3.1545 P 0 0 0 0 0 0 0 0 0 0 0 0
0.9665 1.3693 -3.2200 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4080 -0.5419 -4.4253 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6185 1.0601 -2.9547 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5837 -0.7709 1.5873 O 0 0 0 0 0 0 0 0 0 0 0 0
2 3 1 0
2 1 1 1
2 29 1 0
4 3 2 0
5 4 1 1
5 11 1 0
5 6 1 0
7 6 1 0
8 9 1 0
8 7 2 0
9 10 2 0
11 9 1 0
12 2 1 0
12 13 1 6
14 13 1 0
15 14 1 0
16 15 2 0
17 16 1 0
18 17 2 0
19 18 1 0
20 19 2 0
21 20 1 0
22 21 1 0
14 23 1 6
24 12 1 0
25 28 1 0
25 24 1 0
26 25 2 0
27 25 1 0
M END
| 3,422 | 3.958802 | 0.709137 | 0.144754 | -5.934803 | -1.71976 | 4.215044 | -47,854.160908 |
2,520 | Cc1[nH]c(C)c(C(=O)c2ccccc2Cc2ccccc2)c1C | RDKit 3D
23 25 0 0 0 0 0 0 0 0999 V2000
2.6103 -5.5410 -0.8174 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4061 -5.3124 0.4380 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3955 -6.1463 0.9128 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9269 -5.5541 2.0517 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3304 -4.3596 2.3154 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3532 -4.1706 1.3322 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5212 -2.9632 1.2984 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8763 -1.9333 1.8835 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1838 -2.9929 0.6043 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2949 -4.0281 0.9401 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9989 -4.0617 0.4290 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4104 -3.0614 -0.4540 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5308 -2.0388 -0.8006 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7674 -1.9720 -0.2754 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6691 -0.8228 -0.7136 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1768 0.5410 -0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7004 1.4823 -1.1710 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2445 2.7332 -0.7465 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2613 3.0580 0.6094 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7386 2.1255 1.5350 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1916 0.8773 1.1107 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7492 -3.5130 3.4734 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9216 -7.4585 0.4247 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 6 1 0
3 4 1 0
4 5 1 0
5 22 1 0
6 5 2 0
7 6 1 0
7 8 2 0
9 10 2 0
9 7 1 0
11 10 1 0
12 11 2 0
13 12 1 0
13 14 2 0
14 9 1 0
15 14 1 0
15 16 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
23 3 1 0
M END
| 3,424 | 1.808477 | -4.297475 | 0.202169 | -5.485815 | -0.990494 | 4.495321 | -25,656.96419 |
2,522 | CC(C)=CCC/C(C)=C\CC/C(C)=C\CSc1ncn[nH]1 | RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
7.0890 2.1346 -6.6957 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0969 3.0916 -6.0798 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1291 2.7469 -5.2157 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8009 1.3762 -4.6845 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5032 0.7952 -5.3113 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0744 -0.5238 -4.7020 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0028 -0.6786 -3.9061 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0198 0.3673 -3.4496 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2696 0.8223 -1.9851 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2143 1.7850 -1.4791 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3198 3.1221 -1.5663 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4648 3.8835 -2.1577 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4491 4.6619 -0.7800 S 0 0 0 0 0 0 0 0 0 0 0 0
3.4461 5.7677 -1.7204 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5832 5.8152 -3.0392 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4642 6.8455 -3.2120 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8855 7.4338 -2.1070 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2155 6.7276 -1.1511 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0199 1.1498 -0.8868 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9487 -1.7101 -5.0405 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2669 4.5290 -6.5128 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
5 6 1 0
5 4 1 0
6 7 2 0
7 8 1 0
8 9 1 0
9 10 1 0
10 19 1 0
11 10 2 0
12 11 1 0
12 13 1 0
14 18 1 0
14 13 1 0
15 14 2 0
16 15 1 0
16 17 2 0
17 18 1 0
20 6 1 0
21 2 1 0
M END
| 3,427 | -1.227374 | -1.599886 | 0.932644 | -5.970178 | -0.185037 | 5.78514 | -33,373.693176 |
2,525 | CO[C@@H]1[C@@H](OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CC[C@]2(CO2)[C@@H]1[C@@]1(C)O[C@H]1CC=C(C)C | RDKit 3D
33 35 0 0 1 0 0 0 0 0999 V2000
-4.5115 -9.0351 -0.4248 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0589 -7.6728 -0.8912 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0808 -7.4503 -1.7836 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2390 -8.4613 -2.5210 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6175 -8.5720 -3.9930 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8911 -8.0454 -5.1850 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8175 -9.4377 -4.8036 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7067 -7.8461 -6.4507 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5724 -7.2882 -4.9772 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7518 -5.8125 -4.5588 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5799 -5.0901 -4.1936 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7932 -5.4869 -5.0607 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8521 -6.9516 -5.5327 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4939 -7.3622 -6.0796 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2475 -7.1753 -7.5186 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4801 -8.4852 -6.9687 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8361 -5.0569 -2.7551 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2234 -6.1311 -2.0343 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3641 -7.2610 -2.4718 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4495 -5.7397 -0.6283 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8396 -6.6639 0.2769 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1108 -6.4617 1.6861 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0622 -5.2845 2.3648 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3448 -5.1673 3.7674 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2981 -3.9923 4.4499 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5681 -3.7950 5.8598 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9468 -4.7170 6.7718 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1734 -4.3107 8.1809 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0386 -3.1836 8.6009 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5595 -5.3059 9.0305 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3484 -5.1003 -5.6471 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1665 -4.0117 -5.2583 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8044 -6.5200 -0.2606 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
2 33 1 0
3 2 2 0
4 3 1 0
5 4 1 1
6 8 1 6
6 9 1 0
6 7 1 0
6 5 1 0
7 5 1 0
9 10 1 0
10 11 1 0
11 17 1 1
12 11 1 0
13 12 1 0
14 15 1 6
14 13 1 0
9 14 1 6
15 16 1 0
16 14 1 0
17 18 1 0
18 20 1 0
19 18 2 0
20 21 2 0
21 22 1 0
22 23 2 0
23 24 1 0
24 25 2 0
25 26 1 0
26 27 2 0
27 28 1 0
28 29 2 0
28 30 1 0
31 32 1 0
10 31 1 6
M END
| 3,430 | -1.07567 | 2.34732 | -0.600075 | -6.234128 | -3.080329 | 3.1538 | -41,841.606716 |
2,527 | Cc1nc2c([nH]1)c(=O)n(C)c(=O)n2Cc1ccco1 | RDKit 3D
19 21 0 0 0 0 0 0 0 0999 V2000
1.3481 0.1183 -0.6113 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8004 0.3964 -0.4037 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7485 -0.5377 -0.3194 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9046 0.1636 -0.1449 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6808 1.5216 -0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3138 1.6532 -0.2866 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7042 2.5022 0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5443 3.7182 0.1115 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9714 1.8839 0.2385 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2502 0.5038 0.2201 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3876 0.0885 0.3842 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1677 -0.3566 0.0172 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4039 -1.8103 -0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4445 -2.3314 -1.4681 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5203 -2.9480 -2.2603 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1608 -3.1964 -3.5179 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4260 -2.7082 -3.3969 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6188 -2.1792 -2.1572 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1343 2.7500 0.4561 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 6 1 0
3 4 1 0
4 5 2 0
4 12 1 0
5 7 1 0
6 5 1 0
7 8 2 0
7 9 1 0
9 19 1 0
10 9 1 0
10 11 2 0
12 10 1 0
13 12 1 0
14 13 1 0
15 14 2 0
16 17 2 0
16 15 1 0
17 18 1 0
18 14 1 0
M END
| 3,433 | -4.666048 | -0.7283 | -1.01124 | -5.872217 | -0.83539 | 5.036827 | -24,740.917193 |
2,530 | [O]C(=O)c1cc2cc(Cc3cccnc3)ccc2o1 | RDKit 3D
19 21 0 0 0 0 0 0 0 0999 V2000
4.3933 0.9984 -3.5348 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9220 0.1753 -2.5143 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7227 0.7123 -1.2373 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0311 2.0685 -1.0698 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4859 2.8780 -2.0351 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6577 2.3381 -3.2477 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1688 -0.1131 -0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6482 -1.5531 -0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7788 -2.5974 -0.3657 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2361 -3.9255 -0.3313 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5804 -4.1623 0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4655 -3.1439 0.3738 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9826 -1.8354 0.3285 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8507 -5.4920 0.0239 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6806 -6.1403 -0.3620 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6879 -5.2265 -0.5830 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6687 -7.6776 -0.4787 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5462 -8.1119 -0.8330 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7450 -8.2508 -0.2124 O 0 0 0 0 0 1 0 0 0 0 0 0
1 6 2 0
1 2 1 0
2 3 2 0
3 4 1 0
3 7 1 0
5 4 2 0
6 5 1 0
7 8 1 0
8 13 2 0
9 10 2 0
9 8 1 0
10 11 1 0
11 12 2 0
13 12 1 0
14 11 1 0
15 14 1 0
16 15 2 0
16 10 1 0
17 15 1 0
17 19 1 0
18 17 2 0
M RAD 1 19 2
M END
| 3,436 | 0.079677 | 18.187508 | -1.786259 | -1.240839 | 1.325194 | 2.566034 | -23,349.889939 |
2,534 | C/C(=C(\CCO)SSC[C@H]1CCCO1)N(C=O)Cc1cnc(C)nc1N | RDKit 3D
26 27 0 0 1 0 0 0 0 0999 V2000
7.7346 5.0252 3.3166 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5992 4.4020 2.2513 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9689 3.7088 1.2889 N 0 0 0 0 0 0 0 0 0 0 0 0
8.7721 3.1447 0.3776 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1600 3.2160 0.3804 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7097 4.0095 1.4259 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9180 4.5842 2.3552 N 0 0 0 0 0 0 0 0 0 0 0 0
12.0397 4.2780 1.5200 N 0 0 0 0 0 0 0 0 0 0 0 0
10.9718 2.6078 -0.7403 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6330 1.2911 -0.4820 N 0 0 0 0 0 0 0 0 0 0 0 0
12.9024 1.2203 -0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5998 2.1760 0.3339 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9783 0.0918 -0.9047 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4333 -0.6402 -1.9467 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7976 -1.9539 -2.3606 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9020 -1.8254 -3.5950 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8138 -0.9688 -3.2620 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8325 -0.1899 -2.9919 S 0 0 0 0 0 0 0 0 0 0 0 0
12.1302 1.4975 -4.1045 S 0 0 0 0 0 0 0 0 0 0 0 0
13.6716 2.5073 -4.1982 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1109 3.2347 -2.9371 C 0 0 1 0 0 0 0 0 0 0 0 0
15.4306 4.0039 -3.0974 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3001 5.0584 -1.9889 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7964 5.3806 -2.0186 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1422 4.2359 -2.5961 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7503 -0.2979 -0.1064 C 0 0 0 0 0 0 0 0 0 0 0 0
2 7 2 0
2 1 1 0
3 2 1 0
4 5 1 0
4 3 2 0
5 6 2 0
6 8 1 0
6 7 1 0
9 10 1 0
9 5 1 0
10 11 1 0
11 12 2 0
13 10 1 0
13 26 1 0
14 13 2 0
15 14 1 0
16 17 1 0
16 15 1 0
18 14 1 0
19 18 1 0
20 19 1 0
21 20 1 6
21 25 1 0
22 21 1 0
22 23 1 0
24 23 1 0
25 24 1 0
M END
| 3,441 | 2.192737 | -2.411517 | -2.757979 | -5.700785 | -1.594587 | 4.106198 | -51,824.312592 |
2,535 | CCCCc1ccc(C(=O)O)nc1 | RDKit 3D
13 13 0 0 0 0 0 0 0 0999 V2000
0.8950 0.0711 1.0983 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4192 0.1430 0.9618 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0248 1.3694 1.6556 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5604 1.4406 1.5201 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1561 2.6508 2.1991 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6382 2.5787 3.5146 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1445 3.6199 4.1784 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1958 4.8052 3.5515 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7492 4.9950 2.2446 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2243 3.8989 1.5664 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7774 5.9457 4.3476 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8850 7.0701 3.9128 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1638 5.5960 5.5857 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
5 6 2 0
6 7 1 0
8 7 2 0
8 11 1 0
9 8 1 0
10 5 1 0
10 9 2 0
11 13 1 0
12 11 2 0
M END
| 3,442 | -2.638955 | -5.17267 | -2.927871 | -7.162037 | -1.668058 | 5.493979 | -16,166.832989 |
2,536 | Clc1ccc([C@]2(Cn3cncn3)C[C@@H](Br)CO2)c(Cl)c1 | RDKit 3D
20 22 0 0 1 0 0 0 0 0999 V2000
-1.1323 -1.6796 -0.6145 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5273 -0.2362 -0.2560 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4935 0.5969 -1.0079 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6887 -0.1952 -1.0089 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3152 -1.5681 -1.2043 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3974 -2.3954 -0.4702 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4251 -2.2170 0.9688 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0418 -1.2739 1.7171 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8510 -1.5084 3.0092 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0806 -2.6308 2.9909 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7938 -3.1067 1.7881 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3860 -1.9172 -2.7060 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0499 -3.1314 -3.2683 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0484 -3.3957 -4.6344 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6041 -2.4328 -5.4718 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0699 -1.2267 -4.9573 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9598 -0.9917 -3.5895 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7199 -2.7566 -7.1911 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.7361 -4.4241 -2.2818 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.4549 0.1298 1.7012 Br 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 20 1 1
3 2 1 0
4 3 1 0
5 12 1 0
5 4 1 0
5 1 1 0
5 6 1 1
6 7 1 0
7 8 1 0
7 11 1 0
8 9 2 0
10 9 1 0
11 10 2 0
13 12 2 0
13 19 1 0
14 13 1 0
15 16 1 0
15 14 2 0
16 17 2 0
17 12 1 0
18 15 1 0
M END
| 3,444 | -0.45367 | 1.194769 | -4.18722 | -7.006932 | -1.112946 | 5.893986 | -115,276.610937 |
2,540 | O=c1[nH]oc2c1CCNC2 | RDKit 3D
10 11 0 0 0 0 0 0 0 0999 V2000
0.9946 1.5443 -0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1562 0.6358 0.3747 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0789 -0.6559 -0.3261 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9360 -1.4756 0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2725 -0.6012 0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2710 0.7445 -0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6665 1.1639 -0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1994 2.2508 -0.1881 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3978 -0.0425 0.1897 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5098 -1.1570 0.0835 O 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0
1 2 1 0
3 4 1 0
3 2 1 0
5 10 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
M END
| 3,448 | 2.888043 | -3.14042 | 0.201836 | -6.337532 | -0.536064 | 5.801467 | -13,424.402322 |
2,545 | Fc1ccc(C(OCCN2CCN(CCCc3ccccc3)CC2)c2ccc(F)cc2)cc1 | RDKit 3D
33 36 0 0 0 0 0 0 0 0999 V2000
0.1317 1.3983 1.1867 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3993 1.4017 1.3084 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9780 0.4162 0.3898 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4361 -0.9172 0.6684 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0955 -0.9039 0.5481 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7458 0.0888 1.4089 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8789 -0.3111 2.8135 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0630 -1.2621 3.0334 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2334 -1.6565 4.5141 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4062 -2.5856 4.7465 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6900 -2.0765 4.9851 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7798 -2.9293 5.1639 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6034 -4.3130 5.1075 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3301 -4.8345 4.8727 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2438 -3.9766 4.6950 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4384 0.4373 0.3824 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9872 1.5640 -0.4918 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4059 1.4954 -0.4284 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0780 2.4927 -1.1893 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9578 2.2278 -2.6865 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3557 0.9893 -3.2112 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2511 0.7230 -4.5732 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7457 1.7138 -5.4114 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3398 2.9498 -4.9276 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4457 3.1950 -3.5559 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6451 1.4610 -6.7334 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.5283 2.5518 -0.7119 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4597 3.3420 -1.3998 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7774 3.4489 -0.9597 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1588 2.7473 0.1786 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2636 1.9530 0.8819 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9446 1.8633 0.4325 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4361 2.8412 0.6089 F 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 6 1 0
3 4 1 0
3 2 1 0
5 4 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 2 0
11 12 1 0
13 12 2 0
14 13 1 0
15 10 1 0
15 14 2 0
16 3 1 0
17 18 1 0
17 16 1 0
19 27 1 0
19 18 1 0
20 19 1 0
21 20 2 0
22 21 1 0
23 24 1 0
23 22 2 0
24 25 2 0
25 20 1 0
26 23 1 0
27 32 2 0
28 29 2 0
28 27 1 0
29 30 1 0
30 33 1 0
30 31 2 0
32 31 1 0
M END
| 3,455 | 1.346056 | 0.441075 | 0.764406 | -5.404181 | -0.446267 | 4.957914 | -40,017.675985 |
2,546 | c1ccc(CCCN2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)cc1 | RDKit 3D
31 34 0 0 0 0 0 0 0 0999 V2000
0.2619 1.4325 0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1968 1.3542 0.4873 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7761 0.0635 0.1063 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9862 -1.0325 0.6769 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4753 -0.9384 0.2075 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1108 0.3475 0.5094 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5593 0.4923 1.9001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9121 -0.1921 2.1367 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4384 -0.0316 3.5799 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6191 -0.7645 4.6243 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6886 -2.1621 4.7313 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9269 -2.8508 5.6743 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0769 -2.1522 6.5354 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0009 -0.7623 6.4450 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7670 -0.0778 5.4986 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1965 -0.0254 0.4340 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9308 -1.0404 -0.4406 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2999 -1.0027 -0.0614 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1447 -1.8639 -0.8143 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8952 -3.3308 -0.4720 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6038 -4.2718 -1.4634 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3899 -5.6134 -1.1316 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4549 -6.0208 0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7343 -5.0828 1.1992 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9544 -3.7490 0.8647 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5936 -1.4526 -0.5600 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6297 -2.1451 -1.2013 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9593 -1.7770 -1.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2744 -0.7126 -0.1566 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2484 -0.0216 0.4866 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9144 -0.3857 0.2843 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 6 1 0
3 16 1 0
3 2 1 0
3 4 1 0
5 6 1 0
5 4 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 2 0
10 15 1 0
11 12 1 0
12 13 2 0
14 13 1 0
15 14 2 0
17 18 1 0
17 16 1 0
19 26 1 0
19 20 1 0
19 18 1 0
20 25 2 0
21 22 2 0
21 20 1 0
22 23 1 0
23 24 2 0
25 24 1 0
26 31 2 0
27 28 2 0
27 26 1 0
28 29 1 0
29 30 2 0
31 30 1 0
M END
| 3,456 | 0.436552 | -0.586167 | 0.247047 | -5.259961 | -0.163268 | 5.096692 | -34,617.098788 |
2,547 | CCOCn1c(Cc2cc(C)cc(C)c2)c(C(C)C)c(=O)[nH]c1=O | RDKit 3D
24 25 0 0 0 0 0 0 0 0999 V2000
1.1497 0.7160 -2.0487 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0514 -0.4006 -1.5521 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3941 0.0995 -1.5286 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3427 -0.7626 -0.9583 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6906 -1.9169 -1.8101 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5011 -1.7784 -2.9502 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8286 -2.8510 -3.7357 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2614 -4.1648 -3.4100 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4119 -5.2010 -4.0473 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4728 -4.1911 -2.2534 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1294 -3.1418 -1.4311 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3963 -3.2823 -0.4626 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7244 -2.7720 -4.9694 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9348 -3.7257 -4.8844 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9244 -3.0059 -6.2673 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9638 -0.3622 -3.2381 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1675 0.1204 -2.4306 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2800 1.4829 -2.1285 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3911 1.9868 -1.4435 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3978 1.0942 -1.0582 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3091 -0.2743 -1.3349 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1867 -0.7473 -2.0256 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3947 -1.2235 -0.8814 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4903 3.4562 -1.1027 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
5 11 1 0
5 4 1 0
6 5 1 0
7 8 1 0
7 6 2 0
8 10 1 0
9 8 2 0
10 11 1 0
11 12 2 0
13 14 1 0
13 7 1 0
15 13 1 0
16 6 1 0
16 17 1 0
17 18 2 0
17 22 1 0
18 19 1 0
19 24 1 0
19 20 2 0
21 20 1 0
21 23 1 0
22 21 2 0
M END
| 3,457 | 1.028117 | 3.727172 | 0.443151 | -6.302157 | -0.976889 | 5.325268 | -29,249.801099 |
2,548 | CC(C)=CCC/C(C)=C\CC/C(C)=C\CCC(=O)OC/C=C(\C)CCC=C(C)C | RDKit 3D
29 28 0 0 0 0 0 0 0 0999 V2000
1.6814 1.3528 6.3618 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2872 0.8228 6.5945 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7287 0.9204 5.7226 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7456 1.5664 4.3636 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7108 2.7807 4.3005 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7605 3.4378 2.9349 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7285 3.2356 2.0254 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9422 2.3521 2.1296 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9720 1.2156 1.0688 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0804 1.6935 -0.3659 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0652 1.6853 -1.2453 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6486 1.2261 -1.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3120 -0.0276 -1.8707 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1400 -0.4414 -1.7357 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9700 -0.3659 -2.6184 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3981 -0.8766 -0.4814 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7615 -1.3180 -0.2035 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9064 -2.7958 -0.4064 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6541 -3.4167 -1.3337 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4950 -2.7024 -2.3669 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6986 -4.9315 -1.3768 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8640 -5.5388 -2.5347 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9976 -7.0363 -2.6050 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0527 -7.9736 -2.4312 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4000 -7.6934 -2.1318 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3951 -9.4416 -2.5350 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4469 2.1924 -0.7791 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6098 4.3708 2.6314 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0967 0.1394 7.9287 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 29 1 0
3 2 2 0
4 3 1 0
5 4 1 0
6 5 1 0
7 8 1 0
7 6 2 0
9 8 1 0
10 9 1 0
11 12 1 0
11 10 2 0
13 14 1 0
13 12 1 0
14 16 1 0
15 14 2 0
16 17 1 0
18 17 1 0
19 18 2 0
20 19 1 0
21 19 1 0
22 21 1 0
23 22 1 0
23 24 2 0
24 25 1 0
26 24 1 0
27 10 1 0
28 6 1 0
M END
| 3,459 | -0.504591 | -0.710579 | 1.773828 | -6.010995 | 0.282998 | 6.293993 | -32,810.809445 |
2,549 | COC1=C2C[C@H](C)C[C@H](OC)[C@H](O)[C@H](C)/C=C(/C)[C@H](OC(N)=O)[C@H](OC)/C=C/C=C(/C)C(=O)NC(=CC1=O)C2=O | RDKit 3D
40 41 0 0 1 0 0 0 0 0999 V2000
9.6117 -0.8279 -0.5486 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5447 -0.6007 -1.6331 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1109 -0.4241 -1.0522 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0832 -1.5814 -0.9749 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1945 -2.5756 0.2054 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2147 -3.7832 0.1037 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5414 -4.8040 1.1761 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8506 -6.1075 1.0597 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0322 -6.8381 -0.2716 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7071 -6.9867 -1.0613 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8731 -7.5528 -2.4480 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7005 -6.8322 -3.5712 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7916 -7.3815 -4.9176 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8221 -6.7168 -6.0979 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9103 -5.2230 -6.2271 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2977 -4.5923 -7.0774 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8109 -4.6235 -5.3545 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1711 -3.2993 -5.2611 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6971 -2.2444 -5.9641 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2152 -0.9047 -5.7095 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8242 0.0608 -6.3610 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2500 -0.7172 -4.6103 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7002 -1.7690 -3.8584 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7148 -1.6785 -2.7332 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2488 -3.1060 -4.2190 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7044 -4.1325 -3.6995 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7609 0.4900 -4.3383 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3798 1.7280 -4.9677 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7266 -7.4288 -7.4232 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9152 -7.8490 -0.2468 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5320 -7.8245 -0.5542 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9709 -6.1884 -1.1488 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2797 -6.2810 -0.7546 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6407 -6.8146 0.2810 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0965 -5.7356 -1.6908 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0192 -6.9850 2.2743 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7227 -3.4138 0.2542 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5383 -3.0553 0.1791 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7581 -1.0289 -1.0730 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3791 -0.0591 -0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0
2 3 1 0
2 1 1 1
3 4 1 0
4 5 1 0
6 5 1 0
6 37 1 1
6 7 1 0
8 7 2 0
8 36 1 0
9 8 1 0
10 9 1 0
10 30 1 1
11 10 1 0
12 11 2 0
13 12 1 0
14 13 2 0
15 14 1 0
15 17 1 0
16 15 2 0
17 18 1 0
18 25 1 0
19 20 1 0
19 18 2 0
20 22 1 0
21 20 2 0
22 27 1 0
22 23 2 0
23 24 1 0
24 2 1 0
25 23 1 0
25 26 2 0
28 27 1 0
29 14 1 0
31 30 1 0
32 33 1 0
9 32 1 6
33 34 2 0
35 33 1 0
5 38 1 6
4 39 1 1
39 40 1 0
M END
| 3,460 | -0.625428 | 1.252337 | 0.205327 | -6.299436 | -3.268087 | 3.031348 | -52,126.443984 |
2,554 | CN[C@@H](C)[C@H]1CC[C@H](N)[C@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]3OC[C@@](C)(O)[C@@H](NC)[C@@H]3O)[C@@H](N)C[C@@H]2N)O1 | RDKit 3D
33 35 0 0 1 0 0 0 0 0999 V2000
-3.3710 1.1748 -8.2935 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5982 1.6387 -9.5406 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5968 2.7779 -9.2638 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1942 4.1033 -8.7510 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3129 4.2444 -7.2202 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1455 3.5868 -6.4418 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0478 3.0772 -7.3940 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5751 2.2348 -8.3901 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6601 4.1850 -7.9295 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9162 3.8462 -8.5460 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2020 4.8699 -9.6577 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2993 6.3027 -9.0846 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7748 6.3751 -7.6097 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7153 5.2178 -7.2657 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0513 3.8261 -7.4888 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0480 2.8567 -7.8310 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8908 5.2775 -8.0923 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0928 5.7738 -7.4875 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1092 4.6313 -7.3753 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5476 4.1320 -8.7640 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9408 5.3464 -9.7036 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8246 6.6664 -8.9114 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5583 6.8472 -8.2615 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0567 5.3914 -10.9495 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2946 5.2318 -10.1183 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6787 3.2179 -8.5926 N 0 0 0 0 0 0 0 0 0 0 0 0
8.7694 2.1692 -9.6134 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6341 3.5885 -6.5420 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4211 7.6337 -7.2256 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2733 4.8569 -10.7879 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6746 4.4745 -5.3782 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8568 0.5788 -10.2339 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6550 -0.5081 -10.7838 C 0 0 0 0 0 0 0 0 0 0 0 0
2 3 1 0
2 1 1 1
3 4 1 1
3 8 1 0
4 5 1 0
5 6 1 0
6 31 1 1
7 6 1 0
8 7 1 0
7 9 1 6
10 9 1 1
10 15 1 0
11 12 1 0
11 10 1 0
12 13 1 0
13 14 1 0
13 29 1 6
15 14 1 0
15 16 1 6
18 17 1 6
14 17 1 6
18 19 1 0
19 28 1 1
20 26 1 1
20 19 1 0
21 24 1 6
21 22 1 0
21 20 1 0
22 23 1 0
23 18 1 0
25 21 1 0
27 26 1 0
11 30 1 6
32 2 1 0
33 32 1 0
M END
| 3,467 | -2.26507 | -1.846917 | 0.228749 | -5.858611 | 1.172811 | 7.031422 | -44,255.411214 |
2,555 | CN(C)c1ccc([C](c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)cc1 | RDKit 3D
28 30 0 0 0 0 0 0 0 0999 V2000
3.1093 0.8328 1.8499 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7551 0.3369 0.5220 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1483 -0.9862 0.3956 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9868 1.0983 -0.5828 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6166 2.3733 -0.4877 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8325 3.1449 -1.6083 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4709 2.7058 -2.9107 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8594 1.4258 -2.9979 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6111 0.6543 -1.8839 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7117 3.5174 -4.0825 C 0 0 0 0 0 3 0 0 0 0 0 0
3.6557 4.9585 -3.9870 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7784 5.6161 -3.0827 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7098 6.9892 -2.9953 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5453 7.8200 -3.7969 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4921 9.1776 -3.7071 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5994 9.8217 -2.7463 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3283 10.0097 -4.5692 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4397 7.1690 -4.6955 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4766 5.7952 -4.7909 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0090 2.8877 -5.3492 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6080 3.4636 -6.5851 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8751 2.8622 -7.7954 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5997 1.6368 -7.8639 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0192 1.0599 -6.6302 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7193 1.6591 -5.4266 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8806 1.0436 -9.0570 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4643 1.6679 -10.3106 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5839 -0.2364 -9.0994 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 5 2 0
4 2 1 0
6 5 1 0
7 6 2 0
8 7 1 0
8 9 2 0
9 4 1 0
10 11 1 0
10 7 1 0
11 12 2 0
12 13 1 0
14 15 1 0
14 13 2 0
15 16 1 0
17 15 1 0
18 14 1 0
19 18 2 0
19 11 1 0
20 10 1 0
21 20 2 0
22 21 1 0
23 22 2 0
23 24 1 0
24 25 2 0
25 20 1 0
26 23 1 0
27 26 1 0
28 26 1 0
M RAD 1 10 2
M END
| 3,468 | -0.020285 | 0.002226 | 0.006254 | -7.858648 | -5.162 | 2.696648 | -30,879.07711 |
2,556 | O=C(O)c1cc(O)ccc1O | RDKit 3D
11 11 0 0 0 0 0 0 0 0999 V2000
-1.4091 -0.0786 -0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8048 1.1715 0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5868 1.2891 0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3958 0.1424 -0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7692 -1.1102 -0.0858 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6170 -1.2311 -0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2616 -2.4355 -0.1494 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9044 0.1289 -0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5289 -0.9081 -0.0892 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5502 1.3091 0.0377 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1981 2.5264 0.1091 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 11 1 0
4 3 2 0
5 4 1 0
6 5 2 0
6 1 1 0
7 6 1 0
8 4 1 0
8 10 1 0
9 8 2 0
M END
| 3,469 | -4.482018 | 2.583589 | 0.159821 | -6.152494 | -1.333358 | 4.819136 | -15,544.460509 |
2,558 | CCCCCC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C | RDKit 3D
30 33 0 0 1 0 0 0 0 0999 V2000
16.5367 -1.2049 -0.5307 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2560 -1.6276 0.1967 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5158 -0.4515 0.8448 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2326 -0.8796 1.5684 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5257 0.2695 2.3116 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0664 1.4048 1.4211 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3812 2.5692 1.5569 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2202 0.9717 0.4550 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6934 1.9718 -0.4500 C 0 0 2 0 0 0 0 0 0 0 0 0
9.7406 2.9572 0.2733 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5691 3.2402 -0.7001 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8291 2.3761 -1.9648 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7629 1.2273 -1.4877 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9214 0.1559 -0.7393 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6922 -0.3218 -1.5282 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7636 0.8352 -1.9358 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5660 1.8974 -2.7182 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6686 3.0742 -3.1227 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4813 2.5928 -3.9682 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7034 1.4848 -3.3020 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3545 1.5089 -3.2730 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5223 0.3816 -2.8159 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3022 0.4546 -2.7668 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2777 -0.8975 -2.4888 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6434 -0.6003 -1.8614 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5158 0.3323 -2.7270 C 0 0 2 0 0 0 0 0 0 0 0 0
10.5381 0.5618 -2.6360 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9107 2.6480 -1.1487 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8923 1.9856 -1.4220 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8668 4.1284 -1.4784 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 7 2 0
6 5 1 0
8 6 1 0
9 28 1 0
9 10 1 0
9 8 1 1
11 10 1 0
12 13 1 0
12 11 1 1
13 27 1 6
13 14 1 0
13 9 1 0
15 14 1 0
16 15 1 6
17 12 1 0
17 16 1 0
17 18 1 1
19 20 1 0
19 18 1 0
20 21 2 0
20 26 1 0
21 22 1 0
22 23 2 0
22 24 1 0
24 25 1 0
26 16 1 0
26 25 1 1
29 28 2 0
30 28 1 0
M END
| 3,471 | 1.632145 | -0.08078 | -0.307361 | -6.326647 | -1.257166 | 5.069481 | -35,771.513732 |
2,559 | CCCCC[C@H](O)CC(=O)CCc1ccc(O)c(OC)c1 | RDKit 3D
21 21 0 0 1 0 0 0 0 0999 V2000
15.4485 0.9967 0.3938 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1306 1.7214 0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9867 0.7729 -0.2798 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6670 1.4977 -0.5709 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5200 0.5515 -0.9446 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1908 1.2906 -1.1844 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0581 0.3472 -1.6452 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6157 -0.6705 -0.6007 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7399 -0.4562 0.5985 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9891 -1.9565 -1.1116 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3717 -2.8364 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7967 -4.1271 -0.5568 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6087 -5.2695 -0.6764 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0951 -6.4481 -1.2077 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7527 -6.5122 -1.6333 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9462 -5.3870 -1.5148 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4679 -4.2055 -0.9794 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2512 -7.6706 -2.1490 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7809 -7.6299 -1.3712 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1282 -7.6923 -0.9308 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7828 2.0523 -0.0563 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 4 1 0
6 5 1 0
6 21 1 1
7 6 1 0
7 8 1 0
8 9 2 0
10 8 1 0
10 11 1 0
12 11 1 0
13 12 2 0
14 13 1 0
15 16 1 0
15 14 2 0
16 17 2 0
17 12 1 0
18 15 1 0
19 14 1 0
19 20 1 0
M END
| 3,473 | 1.870507 | -2.7593 | -1.747582 | -5.564728 | -0.770082 | 4.794646 | -26,241.485911 |
2,561 | CN1C(=O)[C@@]23CC4=CC=C[C@@H](O)[C@@H]4N2C(=O)[C@]1(CO)SS3 | RDKit 3D
21 24 0 0 1 0 0 0 0 0999 V2000
1.9178 0.4152 1.5461 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7292 -0.1533 0.4672 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0119 -1.5023 0.4819 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5024 -2.3159 1.2345 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0832 -1.8842 -0.5444 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1977 -3.3873 -0.8354 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5321 -3.4268 -2.3008 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2551 -4.3114 -2.9966 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5138 -4.0796 -4.4244 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2966 -2.8751 -4.9719 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8060 -1.6917 -4.1614 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9520 -2.1986 -2.9815 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8118 -1.2707 -1.8312 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4613 0.0322 -1.8572 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1843 0.6786 -2.8751 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4546 0.6770 -0.4598 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3221 0.8227 -0.0203 S 0 0 0 0 0 0 0 0 0 0 0 0
5.7065 -1.2514 0.2143 S 0 0 0 0 0 0 0 0 0 0 0 0
2.9425 2.1272 -0.5569 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6312 2.1812 -1.0675 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0775 -0.8526 -5.0332 O 0 0 0 0 0 0 0 0 0 0 0 0
2 3 1 0
2 1 1 0
3 4 2 0
5 13 1 0
5 18 1 0
5 3 1 0
5 6 1 6
7 6 1 0
8 7 2 0
9 8 1 0
10 9 2 0
10 11 1 0
11 12 1 0
12 7 1 0
12 13 1 1
14 13 1 0
14 16 1 0
15 14 2 0
16 19 1 6
16 17 1 0
16 2 1 0
17 18 1 0
20 19 1 0
11 21 1 6
M END
| 3,477 | 0.632602 | -0.965292 | 0.746514 | -6.163379 | -1.749692 | 4.413687 | -46,546.569606 |
2,562 | OC[C@H]1N=C(NO)[C@H](O)[C@H](O)[C@H]1O | RDKit 3D
13 13 0 0 1 0 0 0 0 0999 V2000
1.0949 -0.0862 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5113 1.2935 -0.3099 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2810 2.0142 -1.4261 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7353 3.4433 -1.6009 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9017 4.2265 -0.2949 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5290 3.3500 0.9038 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4117 2.0678 0.9317 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4059 4.0585 2.0738 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1725 3.3534 3.1484 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1544 5.4321 -0.3082 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6716 3.4486 -1.8742 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6908 2.0749 -1.2016 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3137 -0.7371 1.0147 O 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0
2 1 1 1
2 7 1 0
3 12 1 1
3 2 1 0
4 3 1 0
4 5 1 0
5 6 1 0
6 7 2 0
6 8 1 0
8 9 1 0
5 10 1 6
4 11 1 1
M END
| 3,479 | -0.765497 | 1.63945 | -3.766361 | -6.130725 | -0.179595 | 5.95113 | -19,629.408127 |
2,565 | N[C@@H](CCC(=O)NO)C(=O)O | RDKit 3D
11 10 0 0 1 0 0 0 0 0999 V2000
1.9640 -0.2332 0.3597 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5095 0.2046 1.7542 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1050 0.7852 1.7302 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6585 0.7121 0.7817 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2781 1.4962 2.8629 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3511 1.1533 4.0812 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3107 -0.9744 0.3395 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4647 -0.1053 0.8915 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4962 1.0998 0.7904 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4475 -0.8181 1.4628 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3606 -2.2918 1.0049 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
3 2 1 0
3 5 1 0
4 3 2 0
5 6 1 0
7 1 1 0
7 8 1 0
7 11 1 1
8 10 1 0
9 8 2 0
M END
| 3,484 | -1.779545 | -2.819272 | 1.756964 | -6.97972 | 0.005442 | 6.985163 | -16,514.729935 |
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