Datasets:
maomlab
/
Molecule3D

Dataset card Data Studio Files Community
1
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
345
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
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RDKit 3D 7 6 0 0 1 0 0 0 0 0999 V2000 1.1633 -0.3614 0.8149 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2931 0.2360 -0.0174 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1330 -0.0439 -1.5151 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2991 0.4132 -2.3988 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7019 -0.2359 -3.3341 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8421 1.6062 -2.0817 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.6777 0.1216 O 0 0 0 0 0 0 0 0 0 0 0 0 2 7 1 0 2 1 1 1 3 2 1 0 4 6 1 0 4 3 1 0 5 4 2 0 M END
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C[C@H](NC(C)(C)C)C(=O)c1cccc(Cl)c1
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C[C@H](NC(C)(C)C)[C@H](O)c1cccc(Cl)c1
RDKit 3D 16 16 0 0 1 0 0 0 0 0999 V2000 1.8631 -0.1909 -1.7956 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2227 0.3378 -0.3956 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2836 1.4711 -0.4770 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6608 0.9828 -0.9114 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0975 1.1417 -2.2313 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3540 0.6670 -2.6034 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0327 -1.6927 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7574 -0.1202 -0.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5048 0.3525 0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8903 0.8757 -4.2692 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7575 2.4645 -1.3545 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0772 0.8380 0.3716 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3682 -0.0474 1.3187 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8538 0.7489 1.8111 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1140 -1.3840 0.7062 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2878 -0.3381 2.5209 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 12 1 0 3 2 1 0 4 3 1 0 4 9 2 0 5 4 1 0 6 5 2 0 6 7 1 0 7 8 2 0 8 9 1 0 10 6 1 0 3 11 1 6 12 13 1 0 13 14 1 0 13 16 1 0 15 13 1 0 M END
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RDKit 3D 20 23 0 0 1 0 0 0 0 0999 V2000 1.8346 -1.2413 -0.4936 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7583 -0.0354 -0.2687 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4475 1.0446 -1.3533 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6628 1.8238 -1.8773 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7211 0.8996 -2.5159 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8279 -0.4784 -1.7506 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2722 -0.4258 -0.3148 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0045 0.5478 0.6684 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8937 1.3361 1.4136 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5995 0.5444 1.1700 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4234 -0.4703 2.1646 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2409 -1.0962 -1.7971 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9789 -0.7275 -3.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1673 0.7693 -3.1276 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0659 1.5763 -2.7675 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2477 2.9625 -2.7445 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4776 3.5442 -3.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5571 2.7327 -3.4118 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3972 1.3441 -3.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7922 3.2320 -3.7315 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 10 1 0 3 2 1 0 4 3 1 0 5 4 1 1 5 6 1 0 6 7 1 0 7 2 1 0 7 8 1 1 8 9 1 0 10 9 1 0 10 11 1 1 6 12 1 1 13 12 1 0 14 13 1 0 14 15 2 0 15 16 1 0 15 5 1 0 17 16 2 0 18 17 1 0 19 18 2 0 19 14 1 0 20 18 1 0 M END
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RDKit 3D 12 12 0 0 1 0 0 0 0 0999 V2000 0.6901 1.2451 -0.2199 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8039 1.2737 0.1762 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5489 -0.0442 -0.2162 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7337 -1.2333 0.2845 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1896 -1.9754 1.1370 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7056 -1.3266 -0.2183 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4237 -0.0259 0.2380 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5970 -0.0680 1.6547 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3820 -2.4696 0.2178 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8438 -0.0668 0.3134 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4253 2.4092 -0.3715 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8188 1.4614 -1.6325 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 7 1 0 3 2 1 0 3 4 1 0 3 10 1 1 4 5 2 0 6 9 1 1 6 7 1 0 6 4 1 0 7 8 1 1 2 11 1 6 1 12 1 6 M END
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NC(=O)NC(=O)C(=O)O
RDKit 3D 9 8 0 0 0 0 0 0 0 0999 V2000 0.8672 0.8491 -0.3769 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5010 1.8609 -0.9793 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1873 -0.1938 0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0965 -1.2115 0.6379 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4169 0.1741 -0.2985 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1258 0.5122 -0.0246 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3542 1.2181 -0.2481 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3925 0.7321 0.1557 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2133 2.3900 -0.9078 N 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 1 3 1 0 2 1 2 0 3 4 2 0 5 3 1 0 7 6 1 0 7 8 2 0 9 7 1 0 M END
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NCC[C@H](N)C(=O)O
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RDKit 3D 10 9 0 0 1 0 0 0 0 0999 V2000 1.0104 -0.1587 -0.0373 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7777 1.3028 0.2844 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6965 2.1039 0.2536 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6326 1.7561 0.6885 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4973 0.9698 0.9770 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7596 3.0859 0.7426 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5248 -0.4217 -1.4985 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5411 -0.0457 -1.9131 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4204 -1.1003 -2.2223 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3802 -0.4874 0.1013 O 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 6 1 2 1 0 2 4 1 0 3 2 2 0 4 6 1 0 4 5 2 0 7 1 1 0 8 7 2 0 9 7 1 0 M END
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4.227078
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407
O=C(O)C[C@H](O)C(=O)O
RDKit 3D 9 8 0 0 1 0 0 0 0 0999 V2000 0.7936 0.1275 0.2738 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2422 -1.2954 0.4625 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3757 -2.2559 0.8831 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5179 -2.1395 0.4868 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9839 -3.2289 1.7065 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8296 -1.3663 1.3962 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3151 0.6225 1.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5593 1.0507 2.4653 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6278 0.4773 1.8608 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 7 1 0 2 3 1 0 2 6 1 1 3 5 1 0 4 3 2 0 7 9 1 0 7 8 2 0 M END
525
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0.132092
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413
NC1(C(=O)O)CC1
RDKit 3D 7 7 0 0 0 0 0 0 0 0999 V2000 0.4539 1.0197 0.2342 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6734 0.1445 -0.2135 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7174 -0.4476 -0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4536 -0.7430 -1.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3370 -0.0705 -2.3498 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2450 -1.8250 -1.2772 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0260 -1.3849 1.0099 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 3 1 1 0 3 7 1 0 4 6 1 0 4 3 1 0 5 4 2 0 M END
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5.32825
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415
O=Cc1ccc([N+](=O)[O-])cc1
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.7403 1.1896 -0.1535 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6466 1.2640 -0.1587 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3771 0.0771 -0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7702 -1.1737 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6208 -1.2321 0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3788 -0.0569 -0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8635 -0.1304 -0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5937 0.8371 -0.1288 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8523 0.1473 -0.0804 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3689 1.2599 -0.1607 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4711 -0.9127 -0.0058 O 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 8 7 2 0 9 3 1 0 9 11 1 0 10 9 2 0 M CHG 2 9 1 11 -1 M END
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416
O=C(O)C[C@H]1C=CC(=O)O1
RDKit 3D 10 10 0 0 1 0 0 0 0 0999 V2000 1.2528 -0.2492 0.1758 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9339 1.0469 0.1836 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5406 1.1844 0.1964 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2421 2.1576 0.1879 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0643 -0.1084 0.2176 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0007 -1.0822 0.1835 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1598 -1.9854 -1.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4422 -2.8283 -1.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4418 -3.9912 -1.3900 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5837 -2.1875 -0.7474 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 1 2 2 0 2 3 1 0 3 5 1 0 4 3 2 0 6 5 1 0 6 7 1 6 8 7 1 0 8 10 1 0 9 8 2 0 M END
542
5.301141
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417
O=C(O)C[C@]1(C(=O)O)C=CC(=O)O1
RDKit 3D 13 13 0 0 1 0 0 0 0 0999 V2000 0.8575 -0.7399 -0.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0257 0.5540 0.1856 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3222 1.2189 0.3384 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2654 0.1577 0.1260 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5917 -1.0410 -0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1775 -2.0701 -0.3196 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5527 2.3375 -0.6879 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9515 2.9406 -0.5684 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6864 2.7455 0.3655 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3280 3.7481 -1.5875 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4368 1.7845 1.7824 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3038 2.6678 2.1398 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3205 1.1845 2.5783 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 7 1 6 3 11 1 0 4 3 1 0 5 1 1 0 5 4 1 0 6 5 2 0 7 8 1 0 8 9 2 0 10 8 1 0 11 12 2 0 11 13 1 0 M END
543
4.340823
0.444378
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421
O=C(O)Cc1ccc(O)c(O)c1
RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 -1.2973 0.5326 -0.6149 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4341 1.6300 -0.5621 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8970 1.4523 -0.2011 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3786 0.1686 0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5120 -0.9212 0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8353 -0.7535 -0.3126 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7787 -1.9365 -0.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5163 -2.2113 0.9995 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5663 -2.8015 1.0492 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9017 -1.7889 2.1292 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6808 -0.0152 0.4565 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8327 2.4572 -0.1182 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 12 1 0 3 4 2 0 4 11 1 0 5 4 1 0 6 5 2 0 7 6 1 0 7 8 1 0 8 9 2 0 8 10 1 0 M END
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3.249812
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425
O=C(O)CC[C@H](O)CC(=O)C(=O)O
RDKit 3D 13 12 0 0 1 0 0 0 0 0999 V2000 1.0180 -1.0180 -0.1486 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2890 -1.3037 1.1669 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8886 -2.4681 1.9469 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7555 -3.2021 1.5394 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3595 -2.6693 3.1846 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3931 -0.3831 0.0640 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0968 -0.1179 -1.2753 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4456 0.5239 -1.1215 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8843 0.9969 -0.0811 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3463 0.6191 -2.3782 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0152 0.1903 -3.4559 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5100 1.2288 -2.1288 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1923 0.8337 0.7797 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 5 1 0 4 3 2 0 6 13 1 6 7 8 1 0 7 6 1 0 8 9 2 0 10 12 1 0 10 8 1 0 11 10 2 0 M END
553
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1.547178
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426
O=CCC[C@H](NC(=O)CCC(=O)O)C(=O)O
RDKit 3D 16 15 0 0 1 0 0 0 0 0999 V2000 1.3917 0.3578 0.8294 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8048 1.5217 0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6387 1.3015 -0.4438 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6358 1.2307 0.7404 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3118 1.4364 1.8889 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8897 0.9078 0.4047 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0142 2.3827 -1.3709 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0311 2.2760 -2.2554 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7924 1.2979 -2.2674 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2210 3.4299 -3.2299 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4652 2.9060 -4.6597 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8433 4.0518 -5.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0494 4.6741 -6.2479 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1605 4.4007 -5.5952 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5781 -0.9270 0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2634 -1.0951 -1.1024 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 1 3 4 1 0 4 5 2 0 6 4 1 0 7 3 1 0 8 7 1 0 9 8 2 0 10 8 1 0 11 10 1 0 12 11 1 0 13 12 2 0 14 12 1 0 15 1 1 0 16 15 2 0 M END
556
2.105927
0.151762
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428
NC(N)=NCCCC(=O)C(=O)O
RDKit 3D 12 11 0 0 0 0 0 0 0 0999 V2000 1.1381 1.2604 0.3453 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4678 2.3235 1.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0378 1.7184 2.5521 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8179 0.8500 2.6594 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6436 2.2723 3.8576 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2943 3.2829 3.9487 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3191 1.4895 4.9099 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4912 0.8186 0.9179 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3395 0.5372 2.3343 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3049 0.0162 3.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4886 -0.4975 2.4871 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2337 -0.0752 4.3894 N 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 0 5 7 1 0 8 9 1 0 9 10 2 0 10 12 1 0 11 10 1 0 M END
558
3.00777
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4.835463
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430
O=C(O)C[C@H](O)[C@H](O)C(=O)CO
RDKit 3D 12 11 0 0 1 0 0 0 0 0999 V2000 2.1974 0.0949 0.2172 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8799 -0.6519 0.4013 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9377 -1.8544 1.3761 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4327 -1.4417 2.7585 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6067 -1.1557 2.9453 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4426 -1.3214 3.9035 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0849 -0.9621 5.0943 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4051 -2.3457 1.4219 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0739 0.2954 0.8611 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2918 -0.7633 -0.4008 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1291 -1.8792 -0.8336 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5139 -0.1806 -0.4742 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 9 1 1 2 3 1 0 3 8 1 1 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 10 1 1 0 11 10 2 0 12 10 1 0 M END
560
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0.453123
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433
CSCCC(=O)O
RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 1.5211 -0.2314 -0.2454 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3295 -0.2107 -0.4984 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8754 -0.1476 1.2519 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4007 -0.1148 1.3076 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9172 -0.0497 2.7411 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2175 -0.0244 3.7212 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2723 -0.0198 2.8678 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 7 1 0 5 6 2 0 M END
563
0.100831
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0.14422
6.304878
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434
NCCCCCC(=O)O
RDKit 3D 9 8 0 0 0 0 0 0 0 0999 V2000 1.5096 -0.1118 0.2056 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6448 1.0523 0.7025 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8214 0.6612 0.8962 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6912 1.8133 1.3852 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2980 2.9297 1.6095 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0094 1.5099 1.5672 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9777 0.2832 0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8602 -0.8513 -0.5281 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3985 -1.3089 -1.8459 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 6 1 0 4 5 2 0 7 1 1 0 8 7 1 0 9 8 1 0 M END
564
1.733451
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436
Oc1ccccc1-c1cccc(O)c1O
RDKit 3D 15 16 0 0 0 0 0 0 0 0999 V2000 -0.7319 -0.0768 1.3096 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4966 0.0463 0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8587 0.1765 -1.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5346 0.1900 -1.1513 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3369 0.0706 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6585 -0.0670 1.2232 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8257 0.1151 -0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6168 -0.6181 -0.9054 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0217 -0.6092 -0.8044 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6536 0.1357 0.1857 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8769 0.8852 1.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4895 0.8775 0.9773 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7522 -1.3433 -1.6883 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1257 -1.4356 -1.9004 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1730 0.3421 -2.3727 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 4 5 1 0 5 6 2 0 6 1 1 0 7 5 1 0 7 12 2 0 8 9 2 0 8 7 1 0 9 10 1 0 10 11 2 0 12 11 1 0 13 9 1 0 14 8 1 0 15 4 1 0 M END
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-4.14728
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437
O=C(O)C(=O)/C=C/C=C(/O)c1ccccc1
RDKit 3D 16 16 0 0 0 0 0 0 0 0999 V2000 -2.3181 0.3756 0.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3597 0.9947 1.3103 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0049 0.8850 1.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4094 0.1563 -0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5642 -0.4740 -0.9244 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9170 -0.3606 -0.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8389 -0.0062 -0.4657 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8072 0.9557 -0.4577 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5881 2.3511 -0.2595 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5778 3.2888 -0.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2670 4.6853 -0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1404 5.1742 0.1300 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4581 5.6703 0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6146 5.3456 -0.1286 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0476 6.9282 0.2112 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2235 -1.2542 -0.8517 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 2 1 0 4 3 2 0 5 6 2 0 5 4 1 0 6 1 1 0 7 8 2 0 7 4 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 13 1 0 11 12 2 0 13 15 1 0 14 13 2 0 16 7 1 0 M END
570
-6.23746
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438
NC(=O)CCCC[C@@H](CCS)SC(=O)CCC(=O)O
RDKit 3D 19 18 0 0 1 0 0 0 0 0999 V2000 0.9597 0.9557 -1.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9052 1.4949 -0.5577 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3122 2.9513 -0.8004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3748 3.4301 0.1902 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1370 2.6698 0.7691 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4138 4.7858 0.3848 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4764 -0.4850 -1.4041 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5628 -1.5763 -1.3379 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9737 -2.9603 -1.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0214 -4.0076 -0.6175 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2985 -5.6275 -0.1141 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6751 -1.6120 -2.8349 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5777 -2.0304 -4.1966 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3787 -2.1917 -4.0893 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3244 -2.1942 -5.5159 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3978 -2.0117 -6.7171 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0835 -2.3537 -8.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1853 -2.8436 -8.1377 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2995 -2.0521 -9.0843 O 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 1 2 1 0 3 2 1 0 3 4 1 0 4 6 1 0 4 5 2 0 8 7 1 6 8 9 1 0 9 10 1 0 10 11 1 0 12 8 1 0 13 14 2 0 13 12 1 0 15 13 1 0 16 15 1 0 17 16 1 0 18 17 2 0 19 17 1 0 M END
571
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CN(CC(=O)O)/C(N)=N\P(=O)(O)O
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Nc1ccnc(=O)[nH]1
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RDKit 3D 6 5 0 0 1 0 0 0 0 0999 V2000 0.9853 0.1079 0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5191 0.0855 -0.0773 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0210 -1.3703 -0.1667 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4879 -1.8579 -1.1656 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8966 -2.1172 0.9652 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9336 0.9025 -1.2085 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 3 2 1 0 3 5 1 0 4 3 2 0 6 2 1 0 M END
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CCOP(=O)(O)OCC
RDKit 3D 9 8 0 0 0 0 0 0 0 0999 V2000 1.0910 -1.2358 -1.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5679 -1.5802 -1.8262 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1903 -0.7123 -0.8472 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7048 -0.9001 -0.3746 P 0 0 0 0 0 0 0 0 0 0 0 0 5.1356 0.0873 0.6341 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8355 -2.4464 0.1266 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4757 -0.9536 -1.7818 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9245 -1.0302 -1.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3951 -0.9007 -3.2227 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 6 1 0 4 5 2 0 7 4 1 0 8 7 1 0 9 8 1 0 M END
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Nc1nc(=O)c2c([nH]1)NCC([C@H](O)[C@H](O)CO)=N2
RDKit 3D 18 19 0 0 1 0 0 0 0 0999 V2000 2.1882 0.9579 0.3332 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1854 -0.5656 0.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0865 -1.2288 0.2966 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1265 -0.5376 0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1377 0.7555 -0.2349 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0179 1.5102 -0.3670 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3318 1.3572 -0.5877 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5096 0.6392 -0.3989 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5735 -0.5755 0.0329 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3965 -1.2699 0.3885 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4369 -2.4213 0.7898 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6591 1.3563 -0.6729 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5170 -1.2867 0.2048 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4877 -2.7706 0.6043 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1656 -3.0711 2.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2509 -4.4660 2.3042 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5990 -3.4930 -0.2558 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9530 -1.1636 -1.1554 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 4 10 1 0 5 4 2 0 6 5 1 0 6 1 1 0 7 8 1 0 7 5 1 0 8 9 2 0 9 10 1 0 10 11 2 0 12 8 1 0 13 2 1 0 13 14 1 0 14 15 1 0 15 16 1 0 14 17 1 6 13 18 1 6 M END
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Nc1nc(=O)c2c([nH]1)NCC([C@H](O)[C@H](O)COP(=O)(O)O)=N2
RDKit 3D 22 23 0 0 1 0 0 0 0 0999 V2000 0.7708 1.4383 -0.9613 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2115 0.0673 -0.4454 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3725 -0.8070 -0.0355 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9841 -0.4894 0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3848 0.8243 -0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4798 1.8144 -0.2857 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7029 1.1518 0.2067 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5931 0.1360 0.5345 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2787 -1.1150 0.6001 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9516 -1.5184 0.4107 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6664 -2.7169 0.5334 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8698 0.5636 0.8336 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6993 -0.2310 -0.5655 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1021 -1.7132 -0.3813 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8154 -2.2504 1.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8918 -3.6851 1.0798 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5227 -4.5498 1.1337 P 0 0 0 0 0 0 0 0 0 0 0 0 1.7895 -5.9989 1.0883 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7670 -4.0431 2.4860 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6186 -3.8979 -0.0112 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5276 -2.4584 -1.4397 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1063 0.1843 -1.8718 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 2 0 3 4 1 0 4 10 1 0 5 4 2 0 5 7 1 0 6 5 1 0 7 8 1 0 8 9 2 0 8 12 1 0 10 11 2 0 10 9 1 0 13 2 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 19 1 0 18 17 2 0 20 17 1 0 14 21 1 6 13 22 1 6 M END
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Nc1nc(=O)c2c([nH]1)NCC([C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)=N2
RDKit 3D 30 31 0 0 1 0 0 0 0 0999 V2000 1.2861 -1.1610 0.3983 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2945 -0.5621 -0.5644 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9597 0.3707 -1.3766 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6152 0.7453 -1.4643 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3487 -0.1064 -0.9969 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0496 -1.2176 -0.2167 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6736 0.1220 -1.3073 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0044 1.2405 -2.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1499 2.1100 -2.4824 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2317 1.9410 -2.2458 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0486 2.7401 -2.6723 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3455 1.3578 -2.3715 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7449 -1.0155 -0.6183 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8727 -2.4172 -1.2746 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3461 -2.7831 -1.4116 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4448 -3.9342 -2.3098 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4168 -5.1638 -2.1012 P 0 0 1 0 0 0 0 0 0 0 0 0 6.6362 -6.0037 -3.2853 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7362 -4.6073 -1.3458 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8050 -5.9437 -0.7735 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3845 -6.7313 -0.5719 P 0 0 1 0 0 0 0 0 0 0 0 0 3.2058 -6.0597 -1.1418 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6180 -8.2258 -1.0193 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4207 -6.7510 1.0658 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6688 -7.4388 1.8864 P 0 0 0 0 0 0 0 0 0 0 0 0 6.0531 -8.7223 1.2541 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7630 -6.2745 1.9939 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1376 -7.5463 3.3774 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1709 -3.3422 -0.4638 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5217 -0.0890 -1.3392 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 4 5 2 0 5 6 1 0 6 1 1 0 7 5 1 0 8 7 1 0 9 10 1 0 9 8 2 0 10 4 1 0 11 10 2 0 12 8 1 0 13 2 1 0 14 13 1 0 14 29 1 1 15 14 1 0 16 17 1 0 16 15 1 0 17 18 2 0 17 19 1 0 17 20 1 0 20 21 1 0 21 22 2 0 21 24 1 0 23 21 1 0 24 25 1 0 25 27 1 0 25 28 1 0 26 25 2 0 13 30 1 6 M END
665
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Nc1nc(=O)c2c([nH]1)NCC(CO[P@@](=O)(O)OP(=O)(O)O)=N2
RDKit 3D 22 23 0 0 0 0 0 0 0 0999 V2000 1.6721 0.9599 -1.2664 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6533 0.1249 0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6511 0.0560 0.7884 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5354 0.7060 0.4931 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7032 1.3112 -0.7245 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2923 1.2912 -1.6580 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9257 1.8759 -1.0175 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9304 1.8319 -0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8149 1.2781 1.1113 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5960 0.6956 1.4826 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4505 0.1803 2.5971 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0901 2.4877 -0.4104 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9188 -0.5660 0.4618 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7035 -1.3035 1.6590 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2920 -0.5260 3.0239 P 0 0 1 0 0 0 0 0 0 0 0 0 2.6366 0.9299 2.9802 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8685 -0.9909 3.5064 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1955 -1.3184 4.1173 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6905 -0.7595 4.5745 P 0 0 0 0 0 0 0 0 0 0 0 0 5.7505 -1.0048 3.5848 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3726 0.7423 5.0322 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8988 -1.5298 5.9643 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 13 1 0 2 3 2 0 4 3 1 0 4 10 1 0 5 4 2 0 6 1 1 0 6 5 1 0 7 5 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 12 8 1 0 13 14 1 0 15 14 1 0 15 17 1 1 15 18 1 0 16 15 2 0 18 19 1 0 19 21 1 0 19 22 1 0 20 19 2 0 M END
666
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O=C(CO)COP(=O)(O)O
RDKit 3D 10 9 0 0 0 0 0 0 0 0999 V2000 1.4206 -0.1469 -0.1149 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1357 0.9751 0.8679 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8799 1.1375 1.8246 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0830 1.8459 0.6126 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5334 2.5226 1.7688 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1113 3.9017 2.3496 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.8674 4.8253 2.9424 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2639 3.4106 3.3393 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8729 4.4794 1.0295 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6878 -0.7057 0.0725 O 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 1 2 1 0 2 3 2 0 4 2 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 9 6 1 0 M END
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CC(=O)[C@H](O)COP(=O)(O)O
RDKit 3D 11 10 0 0 1 0 0 0 0 0999 V2000 3.6332 -0.5623 3.5274 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2055 -1.3830 2.3982 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2614 -1.9832 2.4884 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4302 -1.4772 1.0701 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0621 -0.1038 0.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2572 0.7024 0.4720 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4009 1.9572 -0.5111 P 0 0 0 0 0 0 0 0 0 0 0 0 5.7344 2.5826 -0.4915 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9073 1.4470 -1.9718 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1307 2.8435 -0.0498 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1713 -2.2102 0.1353 O 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 4 1 0 6 5 1 0 7 8 2 0 7 10 1 0 7 6 1 0 9 7 1 0 4 11 1 6 M END
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516
O=C(CO)CO
RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 1.0032 0.1535 -0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4748 -0.9025 0.9329 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2537 -1.6470 1.5087 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0181 -1.0347 1.1745 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2951 -1.8580 2.2735 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3588 -0.0431 -0.3143 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 4 1 0 2 3 2 0 4 5 1 0 6 1 1 0 M END
670
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Cc1nc2c(=O)[nH]c(=O)nc-2n(C[C@H](O)[C@H](O)[C@H](O)CO)c1C
RDKit 3D 23 24 0 0 1 0 0 0 0 0999 V2000 -0.1499 3.4565 -0.5492 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1530 2.6904 -0.5323 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2326 1.3347 -0.2215 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4572 0.7151 -0.2281 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6163 1.4107 -0.5789 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7459 0.7478 -0.6209 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9012 1.4271 -0.9616 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9937 0.8954 -1.0532 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7878 2.8155 -1.2200 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6454 3.5994 -1.2109 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6572 4.7909 -1.4622 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4272 2.8094 -0.8646 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2603 3.4058 -0.8406 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6317 -0.7134 0.1189 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7929 -1.5957 -1.1309 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0820 -3.0531 -0.7433 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5279 -3.9296 -1.9296 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7431 -3.3749 -2.6771 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2345 -4.4589 -3.4735 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8659 -5.1873 -1.3459 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0667 -3.0795 0.2688 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -1.5307 -2.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0133 0.5287 0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 23 1 0 4 3 1 0 4 14 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 10 1 0 9 7 1 0 10 12 1 0 11 10 2 0 12 13 2 0 12 5 1 0 13 2 1 0 15 16 1 0 15 14 1 0 16 21 1 1 17 20 1 1 17 16 1 0 18 17 1 0 19 18 1 0 15 22 1 1 M END
672
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520
CNC
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674
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526
CC/C(C)=C\CCC[C@@H](C)CCOP(=O)(O)O
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680
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NCCc1ccc(O)c(O)c1
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681
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N[C@@H](CC1=CC(=O)C(=O)C=C1)C(=O)O
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682
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