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
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-31.99
538
[O]C(=O)[C@@H](O)[C@@H](O)COP(=O)(O)O
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O=C[C@@H](O)CO
RDKit 3D 6 5 0 0 1 0 0 0 0 0999 V2000 1.5567 0.0191 -0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7030 1.0855 -0.8680 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0805 1.1842 -2.3281 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3031 0.8640 -3.2053 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6604 0.7454 -0.7307 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1209 -0.1203 1.1880 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 2 5 1 6 2 1 1 0 3 2 1 0 4 3 2 0 M END
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O=C(O)CO
RDKit 3D 5 4 0 0 0 0 0 0 0 0999 V2000 0.9010 -0.1824 -0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2345 0.5004 -1.3057 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5774 -0.0529 -2.0045 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6160 1.7789 -1.4804 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9783 0.5964 0.4258 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 2 1 1 0 3 2 2 0 4 2 1 0 M END
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O=CC(=O)O
RDKit 3D 5 4 0 0 0 0 0 0 0 0999 V2000 1.0969 -0.1008 0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5060 0.8637 -0.3820 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6286 -0.1061 0.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2425 -1.0509 0.5684 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1791 1.0298 -0.3056 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 2 1 2 0 3 4 2 0 5 3 1 0 M END
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585
NC(N)=NCC(=O)O
RDKit 3D 8 7 0 0 0 0 0 0 0 0999 V2000 1.5596 0.3303 1.5963 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2967 -0.1571 0.8647 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8092 -0.0623 1.3417 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5428 -0.6924 -0.3394 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7294 0.0926 0.7737 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8804 0.5304 1.1429 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1862 1.1243 2.3576 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9731 0.4289 0.2894 N 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 2 0 5 1 1 0 6 7 1 0 8 6 1 0 M END
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Nc1nc(=O)c2[nH]cnc2[nH]1
RDKit 3D 11 12 0 0 0 0 0 0 0 0999 V2000 -2.2963 -0.0702 -0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5481 -1.1684 -0.0028 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2778 -0.6809 -0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2304 0.6940 -0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5583 1.0725 -0.0463 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0073 1.4560 -0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0548 2.6807 -0.0077 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1524 0.6417 -0.0151 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0740 -0.6587 0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9045 -1.3940 0.0024 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2335 -1.4081 0.1107 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 2 1 0 3 10 1 0 4 6 1 0 4 3 2 0 5 4 1 0 5 1 1 0 6 8 1 0 6 7 2 0 8 9 2 0 9 11 1 0 10 9 1 0 M END
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Nc1nc(=O)c2ncn([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c2[nH]1
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N[C@H](C=O)Cc1cnc[nH]1
RDKit 3D 10 10 0 0 1 0 0 0 0 0999 V2000 0.2981 -0.4625 0.6444 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7565 0.1787 0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4795 -0.8314 -0.5703 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8468 -2.0066 -0.2905 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2368 -1.8224 0.4362 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1536 1.6180 -0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6686 1.8560 0.1630 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9315 3.3479 0.3376 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6329 3.9950 -0.4085 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4564 1.2499 -0.9157 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 4 1 0 3 2 1 0 4 5 2 0 5 1 1 0 6 2 1 0 6 7 1 0 7 8 1 0 9 8 2 0 7 10 1 6 M END
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1.707061
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594
N[C@H](CO)Cc1cnc[nH]1
RDKit 3D 10 10 0 0 1 0 0 0 0 0999 V2000 0.9202 -0.0097 0.6066 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3555 0.2216 0.1416 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8526 -1.0334 -0.1490 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1191 -1.9395 0.1581 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2097 -1.3570 0.6141 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1452 1.4728 -0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6198 1.3782 0.3548 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3174 2.7430 0.3041 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3729 3.1495 -1.0611 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3201 0.3609 -0.4598 N 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 2 1 2 0 3 2 1 0 3 4 1 0 4 5 2 0 6 2 1 0 6 7 1 0 8 7 1 0 9 8 1 0 7 10 1 6 M END
776
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3.375187
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1.295262
6.702164
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595
Cc1ncc(CO)c(N)n1
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 1.0880 -0.0918 0.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5901 0.0022 0.0885 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1348 1.2143 -0.0693 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4769 1.2560 -0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2925 0.1424 0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6002 -1.0827 0.1901 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2674 -1.1523 0.2147 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2919 -2.2721 0.3861 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7981 0.2089 0.1071 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3298 -0.1788 1.3714 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 7 2 0 3 2 1 0 4 3 2 0 4 5 1 0 5 9 1 0 5 6 2 0 6 7 1 0 6 8 1 0 9 10 1 0 M END
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0.639121
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5.942966
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596
N[C@@H](CCS)C(=O)O
RDKit 3D 8 7 0 0 1 0 0 0 0 0999 V2000 1.2341 0.4698 0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7319 1.7863 -0.5723 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3758 3.3544 0.1703 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7495 0.1747 -0.0720 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1966 0.3440 -1.5449 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6898 -0.2738 -2.4513 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1877 1.2351 -1.7655 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5138 0.8858 0.9440 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 4 1 1 0 4 8 1 1 5 4 1 0 6 5 2 0 7 5 1 0 M END
778
-0.039978
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3.592065
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N[C@@H](CCO)C(=O)O
RDKit 3D 8 7 0 0 1 0 0 0 0 0999 V2000 0.9533 0.4207 -0.1745 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6246 1.5715 -1.1437 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6207 2.6059 -1.1554 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4562 0.0761 -0.0671 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1382 -0.2061 -1.4243 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5126 -1.3210 -1.7091 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3097 0.8314 -2.2554 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1265 1.2106 0.6262 N 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 2 1 1 0 3 2 1 0 4 8 1 6 5 4 1 0 6 5 2 0 7 5 1 0 M END
779
-1.803378
1.164588
4.580462
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600
O=C(O)CC[C@@H]1NC(=O)NC1=O
RDKit 3D 12 12 0 0 1 0 0 0 0 0999 V2000 1.5601 -0.4586 -0.1551 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8294 -1.7266 -0.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8805 -2.9054 0.3242 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9081 -3.4288 0.6906 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3030 -3.3817 0.7765 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0926 -0.5534 -0.0933 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7242 0.8514 0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4780 1.8104 -0.6864 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6034 0.7772 1.0681 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5845 -0.4791 1.7331 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2608 -0.7737 2.6948 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6547 -1.2244 1.0624 N 0 0 0 0 0 0 0 0 0 0 0 0 6 1 1 1 2 1 1 0 2 3 1 0 3 4 2 0 3 5 1 0 6 7 1 0 6 12 1 0 7 9 1 0 8 7 2 0 9 10 1 0 10 11 2 0 12 10 1 0 M END
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601
[HH].[HH]
RDKit 3D 2 0 0 0 0 0 0 0 0 0999 V2000 1.1510 -0.0372 -0.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8938 -0.0372 -0.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 M END
783
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0
0
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O=c1nc[nH]c2nc[nH]c12
RDKit 3D 10 11 0 0 0 0 0 0 0 0999 V2000 -2.3146 -0.0581 -0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5704 -1.1570 -0.0387 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2982 -0.6725 -0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2483 0.7070 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5756 1.0853 0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9829 1.4730 -0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0366 2.6954 0.0174 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1388 0.6518 -0.0246 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0450 -0.6388 -0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8851 -1.3738 -0.0521 N 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 2 3 1 0 2 1 2 0 3 4 2 0 4 6 1 0 4 5 1 0 6 7 2 0 8 6 1 0 9 8 2 0 10 9 1 0 10 3 1 0 M END
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CC[C@@H](C)[C@H](N)C(=O)O
RDKit 3D 9 8 0 0 1 0 0 0 0 0999 V2000 3.0136 0.8347 1.2356 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4736 0.1317 -0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1454 -1.2123 -0.3565 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4303 -1.8867 -1.5407 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6726 -1.0693 -0.5993 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3001 -2.4800 -0.6895 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2344 -3.2826 0.2100 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9298 -2.7796 -1.8512 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9550 -0.1511 -1.6968 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 3 4 1 6 5 3 1 0 6 5 1 0 6 7 2 0 8 6 1 0 5 9 1 6 M END
791
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O=C(O)[C@@H](O)Cc1cnc[nH]1
RDKit 3D 11 11 0 0 1 0 0 0 0 0999 V2000 -0.3319 -0.6459 0.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8200 0.3915 -0.1656 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0805 -0.1842 -1.3978 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7425 -1.5034 -1.3111 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2836 -1.8185 -0.1182 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1013 1.8303 0.1371 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6013 2.1047 0.3469 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4174 1.8419 -0.9359 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9957 2.0518 -2.0535 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6476 1.3698 -0.7022 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1510 1.3494 1.4280 O 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 2 1 2 0 3 4 1 0 3 2 1 0 4 5 2 0 5 1 1 0 6 7 1 0 7 11 1 1 8 10 1 0 8 7 1 0 9 8 2 0 M END
793
0.032001
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0.982733
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610
O=C(O)C(=O)Cc1cnc[nH]1
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 0.5449 0.0562 0.3194 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6868 0.4449 -0.1561 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3177 -0.7359 -0.5037 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4589 -1.7548 -0.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6793 -1.3121 0.2825 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2731 1.8046 -0.3609 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7674 1.9179 -0.2188 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5633 0.9976 -0.3360 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3418 3.3351 0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6456 4.3123 0.1525 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6771 3.3421 0.0832 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 4 1 0 3 2 1 0 4 5 2 0 5 1 1 0 6 7 1 0 6 2 1 0 7 9 1 0 8 7 2 0 9 11 1 0 9 10 2 0 M END
794
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O=c1nc[nH]c2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O
RDKit 3D 23 25 0 0 1 0 0 0 0 0999 V2000 1.4905 -0.2220 3.2013 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5319 -0.9014 3.7232 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8429 -0.5226 3.5623 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7317 -1.1742 4.0771 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0287 0.6806 2.7466 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0671 1.3279 2.2168 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3542 0.9003 2.4047 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3911 2.4128 1.5089 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7868 2.3519 1.6414 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1839 1.3476 2.3697 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4102 3.2307 0.6225 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2004 4.5895 0.2496 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0679 5.3512 -0.1771 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1157 4.8377 0.8440 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6203 3.5639 1.3212 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5036 4.6089 0.2582 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9334 5.8523 -0.3474 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4710 6.3426 -0.1594 P 0 0 0 0 0 0 0 0 0 0 0 0 6.0633 5.9672 1.1360 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2513 5.8059 -1.4585 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3323 7.9138 -0.5054 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3640 4.9653 -1.5104 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8497 5.2254 1.3322 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 2 1 0 3 4 2 0 5 3 1 0 6 7 1 0 6 5 2 0 7 1 1 0 8 9 1 0 8 6 1 0 9 10 2 0 10 5 1 0 11 15 1 0 11 8 1 1 12 11 1 0 12 23 1 1 13 12 1 0 13 14 1 0 14 15 1 0 14 16 1 6 17 18 1 0 17 16 1 0 18 19 2 0 20 18 1 0 21 18 1 0 13 22 1 6 M END
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7.060564
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RDKit 3D 13 12 0 0 1 0 0 0 0 0999 V2000 1.0606 0.7615 0.4125 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4475 0.0838 1.6618 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7261 0.9000 2.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1561 1.4837 3.5362 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9971 0.9298 3.3859 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9776 -0.1114 1.4253 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5373 0.5419 0.2274 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2982 0.0949 1.0800 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9527 0.8765 -1.0072 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5966 0.9678 -1.3979 P 0 0 0 0 0 0 0 0 0 0 0 0 5.1773 2.2654 -1.0176 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1873 -0.3924 -0.8196 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5173 0.6424 -2.9593 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 5 1 0 3 4 2 0 2 6 1 6 7 1 1 0 7 8 2 0 9 7 1 0 10 11 2 0 10 9 1 0 10 12 1 0 13 10 1 0 M END
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NC(=O)NCCC[C@H](N)C(=O)O
RDKit 3D 12 11 0 0 1 0 0 0 0 0999 V2000 0.9739 -0.1070 0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2884 -1.3271 -0.3712 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1384 -1.5903 0.1428 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1696 -0.5915 -0.4387 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9142 0.5604 -0.7117 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3926 -1.1175 -0.5922 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6502 -2.9564 -0.1008 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3043 0.2486 -0.4086 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0936 0.6937 -1.7817 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1170 0.6160 -2.7061 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1659 0.0173 -2.5074 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8566 1.3008 -3.8929 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 4 3 1 0 5 4 2 0 6 4 1 0 3 7 1 6 8 1 1 0 9 8 1 0 10 11 2 0 10 9 1 0 12 10 1 0 M END
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O=C1O[C@@H]([C@@H](O)CO)C(=O)C1=O
RDKit 3D 12 12 0 0 1 0 0 0 0 0999 V2000 1.0793 -0.9991 -0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4107 -0.4319 1.2051 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3267 -0.4387 2.4283 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4044 0.6379 2.3023 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3936 0.5976 1.6121 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9662 1.7693 3.2396 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4548 2.8625 3.3538 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7716 1.2073 4.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1562 1.7287 4.9078 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5505 -0.0737 3.5998 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0581 0.9284 1.0021 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1560 -0.7362 -1.1053 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 10 1 1 4 3 1 0 4 6 1 0 5 4 2 0 6 7 2 0 6 8 1 0 8 9 2 0 10 8 1 0 2 11 1 6 12 1 1 0 M END
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O=C1C=C2N[C@@H](C(=O)O)C=C2CC1=O
RDKit 3D 14 15 0 0 1 0 0 0 0 0999 V2000 1.3083 1.3875 -0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1061 0.8959 0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2694 1.5687 0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4362 0.6101 0.1406 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7649 -0.6931 0.2173 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3892 -0.5394 0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5491 -1.5171 -0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9670 -1.1910 -0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8515 -2.0199 -0.2491 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3648 0.2936 0.1536 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5033 0.5715 0.4531 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3706 0.8857 1.3439 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1646 1.7912 1.3300 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1960 0.0719 2.3970 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 10 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 12 1 1 6 2 1 0 6 5 1 0 7 6 2 0 8 7 1 0 8 10 1 0 9 8 2 0 10 11 2 0 12 14 1 0 13 12 2 0 M END
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CNC[C@H](O)c1ccc(O)c(O)c1
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N[C@@H](C[C@H](O)C(=O)O)C(=O)O
RDKit 3D 11 10 0 0 1 0 0 0 0 0999 V2000 1.3233 -0.3933 0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8542 -1.7519 -0.4779 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5497 -2.0909 0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5375 -2.0517 -0.6495 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6254 -2.4092 1.3558 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9209 -1.7174 -1.9455 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8065 -0.1325 -0.1964 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6780 -1.2014 0.5002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4200 -1.6651 1.5907 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7441 -1.5650 -0.2218 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1292 -0.0730 -1.5824 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 3 5 1 0 4 3 2 0 2 6 1 6 7 1 1 0 7 8 1 0 8 9 2 0 10 8 1 0 7 11 1 6 M END
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C[C@H](O)[C@H](O)[C@H](O)C(=O)CO
RDKit 3D 11 10 0 0 1 0 0 0 0 0999 V2000 1.3648 1.9908 0.1806 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7401 0.9553 -0.8766 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7578 -0.0984 -0.4015 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0468 0.5262 0.1710 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1464 -0.5224 0.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1953 -0.3877 -0.2599 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9791 -1.6918 1.3052 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1331 -2.4891 1.3506 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5120 1.5493 -0.6764 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1832 -0.9040 0.6172 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6047 0.1504 -1.2447 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 1 3 4 1 0 3 10 1 1 4 5 1 0 5 7 1 0 6 5 2 0 7 8 1 0 4 9 1 6 11 2 1 0 M END
841
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646
N[C@@H](CCC(=O)OP(=O)(O)O)C(=O)O
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N[C@@H](CCC=O)C(=O)O
RDKit 3D 9 8 0 0 1 0 0 0 0 0999 V2000 1.2378 -0.0631 0.3708 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2447 0.9100 -0.3232 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2497 0.5079 -0.4001 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4340 -0.9175 -0.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7229 -1.1118 -2.1300 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2557 -1.9549 -0.1235 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9583 0.8069 0.8490 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9517 -0.3145 1.8306 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0331 -1.0153 2.2289 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 2 1 1 0 3 2 1 0 3 7 1 1 4 3 1 0 4 6 1 0 5 4 2 0 8 9 2 0 M END
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3.100914
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2.577976
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Nc1ccccc1C(=O)C[C@H](N)C(=O)O
RDKit 3D 15 15 0 0 1 0 0 0 0 0999 V2000 -0.8110 -1.6820 0.4839 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7521 -0.6378 0.5447 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3708 0.6716 0.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0221 1.0098 0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9499 -0.0458 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5076 -1.3755 0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3644 0.2402 -0.2337 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7749 1.4059 -0.4187 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3706 -0.9073 -0.2583 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7987 -0.5338 -0.7197 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6050 0.1569 0.4064 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5359 -0.3874 0.9585 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2119 1.3951 0.7396 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4590 -1.7398 -1.2145 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3056 2.3088 -0.1529 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 2 1 0 4 3 2 0 5 4 1 0 5 6 2 0 6 1 1 0 7 5 1 0 8 7 2 0 9 7 1 0 10 9 1 0 10 11 1 0 11 13 1 0 11 12 2 0 10 14 1 1 15 4 1 0 M END
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CC(C)(CO)[C@H](O)C(=O)O
RDKit 3D 10 9 0 0 1 0 0 0 0 0999 V2000 0.8130 -0.2825 0.1945 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3529 -0.1929 0.2474 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7668 0.4310 1.5961 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9707 -1.5955 0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6541 -2.1559 -1.1425 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8419 0.6952 -0.9360 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3811 0.7667 -1.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1857 0.8148 -0.2125 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7514 0.8046 -2.4060 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2560 0.3226 -2.1918 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 2 1 0 5 4 1 0 6 2 1 0 7 6 1 0 7 8 2 0 9 7 1 0 6 10 1 6 M END
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RDKit 3D 9 9 0 0 1 0 0 0 0 0999 V2000 0.7295 1.2628 -0.4514 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6201 1.2885 0.2798 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3852 -0.0100 0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5795 -1.1792 0.4230 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7259 -1.2757 -0.2545 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5328 0.0234 -0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5169 -2.4413 0.3558 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4001 -3.0258 -0.2231 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1687 -2.7169 1.6301 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 1 2 1 0 3 2 1 0 3 4 1 0 5 6 1 0 5 7 1 1 5 4 1 0 7 9 1 0 8 7 2 0 M END
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O=C(CO)[C@@H](O)[C@@H](O)COP(=O)(O)O
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850
2.184208
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5.885823
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654
N[C@@H](C[SeH])C(=O)O
RDKit 3D 7 6 0 0 1 0 0 0 0 0999 V2000 0.8481 -0.0210 0.4661 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4378 -1.4821 0.2248 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9363 -2.3489 1.4028 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2082 -2.7980 2.2518 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2776 -2.5625 1.4636 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0007 -1.5594 0.0321 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1413 1.0944 -1.0265 Se 0 0 0 0 0 2 0 0 0 0 0 0 2 1 1 0 2 3 1 0 3 5 1 0 3 4 2 0 2 6 1 1 7 1 1 0 M END
851
2.035153
0.352319
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5.703506
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C[C@H](C(=O)O)[C@H](N)C(=O)O
RDKit 3D 10 9 0 0 1 0 0 0 0 0999 V2000 1.4347 -0.3523 -0.6803 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.3526 0.3315 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1492 0.1713 1.7275 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3636 0.3969 2.6693 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7958 1.5092 2.8786 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9038 -0.6844 3.2473 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 1.4039 1.5711 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1798 -1.7658 0.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1109 -2.4901 1.3887 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7550 -2.2434 -0.7077 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 8 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 3 7 1 6 8 9 2 0 10 8 1 0 M END
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RDKit 3D 5 4 0 0 1 0 0 0 0 0999 V2000 0.9459 0.0700 0.2376 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4637 0.0877 0.0119 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8810 -1.0273 -0.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5120 -0.8053 -1.9423 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8851 1.3305 -0.4897 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 3 2 1 0 4 3 2 0 5 2 1 0 M END
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RDKit 3D 18 19 0 0 1 0 0 0 0 0999 V2000 3.2702 1.5479 -1.3042 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1530 1.3518 -0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0215 2.0451 1.0422 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9668 3.1167 1.2349 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5557 2.5560 1.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7818 2.7095 2.3516 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5692 2.2347 2.5611 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2765 2.4534 3.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6434 1.9411 3.8864 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2333 1.5817 5.1988 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5940 2.8085 4.5577 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5203 1.6747 6.5287 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4879 2.0426 7.6641 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7905 2.1734 9.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7195 2.4928 10.1675 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9209 2.6137 10.0738 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0716 1.9143 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7759 1.5236 -1.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 9 8 1 1 9 11 1 0 9 10 1 0 10 12 1 1 11 10 1 0 12 13 1 0 13 14 1 0 14 15 1 0 16 15 2 0 17 5 1 0 18 17 2 0 M END
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CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O
RDKit 3D 20 19 0 0 0 0 0 0 0 0999 V2000 4.9285 -0.1042 -0.7251 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1196 0.9195 0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3797 0.8109 1.5668 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4421 0.6377 2.5022 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6856 0.5267 3.9935 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1008 0.1972 4.3855 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8751 0.9345 5.1857 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2732 0.5640 5.6224 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3180 1.5805 5.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0249 2.3132 6.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0825 3.3298 5.7504 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6621 4.7815 6.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6419 5.3727 5.0973 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2851 5.8556 3.7872 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2812 6.2470 2.6886 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5317 5.0696 2.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4609 4.1176 1.2531 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7163 2.9270 0.6721 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8185 1.7932 1.0746 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8630 3.2042 -0.3544 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 9 8 1 0 9 10 2 0 11 12 1 0 11 10 1 0 13 12 1 0 14 13 1 0 15 14 1 0 16 15 1 0 17 16 1 0 18 19 2 0 18 17 1 0 20 18 1 0 M END
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N[C@@H](CCC[C@H](N)C(=O)O)C(=O)O
RDKit 3D 13 12 0 0 1 0 0 0 0 0999 V2000 1.1921 0.0160 -0.2314 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1600 -1.1053 -1.2775 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2466 -1.6796 -1.5510 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1642 -0.5866 -2.1416 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6556 0.2950 -1.4729 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3293 -0.6811 -3.4683 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1561 -2.7850 -2.5240 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6165 0.5160 0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7066 1.7435 0.9771 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1377 1.3974 2.3673 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8279 1.0050 3.2771 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7954 1.5256 2.5377 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0954 2.1913 1.0469 N 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 2 1 1 0 3 2 1 0 4 3 1 0 4 5 2 0 6 4 1 0 3 7 1 6 8 9 1 0 9 13 1 1 9 10 1 0 10 12 1 0 10 11 2 0 M END
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665
NCCCC[C@H](N)C(=O)O
RDKit 3D 10 9 0 0 1 0 0 0 0 0999 V2000 1.1728 -0.3479 -0.2362 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5783 -1.4205 -1.1576 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9410 -1.2697 -1.3754 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3945 -0.0389 -2.0287 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6860 -0.4634 0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5937 -0.3942 -1.2409 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3157 0.8860 -2.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3534 1.0112 -2.7807 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2198 1.8567 -1.8624 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0073 -0.3750 -0.8131 N 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 2 1 1 0 3 2 1 0 4 3 1 0 6 10 1 1 6 5 1 0 7 9 1 0 7 6 1 0 8 7 2 0 M END
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667
O=CCC(=O)O
RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 1.1450 -0.2389 0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4598 -1.5638 0.2321 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0091 -2.5850 0.6076 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6591 -0.1141 0.2747 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2185 0.9382 0.0902 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3031 -1.2052 0.7070 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 4 1 0 2 3 2 0 4 6 1 0 5 4 2 0 M END
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OC[C@@H]1O[C@@H](OC[C@@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O
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669
O=C(O)CCc1ccccc1O
RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 -1.0503 -1.2530 0.2754 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0079 -0.2429 0.3411 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6224 1.0945 0.2348 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2759 1.4226 0.0649 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7128 0.4195 -0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2945 -0.9131 0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1701 0.7930 -0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5554 1.3231 -1.5978 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6197 0.2796 -2.7087 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5623 0.1563 -3.4518 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5304 -0.5201 -2.8560 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1535 2.7200 -0.0338 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 4 1 0 5 6 2 0 6 1 1 0 7 5 1 0 8 7 1 0 9 8 1 0 10 9 2 0 11 9 1 0 12 4 1 0 M END
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C/C(=C\C(=O)O)C(=O)O
RDKit 3D 9 8 0 0 0 0 0 0 0 0999 V2000 0.9638 0.6440 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3773 0.1329 -0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7452 -1.1295 -0.3713 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8346 -2.2718 -0.6662 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6281 -2.2197 -0.7559 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4646 -3.4626 -0.8467 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5276 1.0895 0.1774 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6902 0.7605 0.1514 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1950 2.3735 0.4507 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 7 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 4 1 0 7 9 1 0 8 7 2 0 M END
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672
CSCC[C@H](N)C(=O)O
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673
CS
RDKit 3D 2 1 0 0 0 0 0 0 0 0999 V2000 1.0521 -0.0096 -0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8868 0.0540 -0.0654 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 M END
878
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0.753755
7.186527
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674
CC(=O)C=O
RDKit 3D 5 4 0 0 0 0 0 0 0 0999 V2000 1.1590 0.1580 -0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5525 -0.2840 -0.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0393 -1.3615 -0.1209 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4266 0.7086 -1.1841 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0371 1.7935 -1.5504 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 2 0 M END
880
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0.3517
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4.269466
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675
[CH3]
RDKit 3D 1 0 0 0 0 0 0 0 0 0999 V2000 1.0397 0.0537 -0.3137 C 0 0 0 0 0 3 0 0 0 0 0 0 M RAD 1 1 2 M END
881
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0.00012
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5.015058
10.73217
5.717112
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678
[Mg+2]
RDKit 3D 1 0 0 0 0 0 0 0 0 0999 V2000 0.9611 -0.0516 0.0763 Mg 0 0 0 0 0 15 0 0 0 0 0 0 M END
888
0
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52.123408
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680
O[C@H]1[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O
RDKit 3D 12 12 0 0 1 0 0 0 0 0999 V2000 0.6694 1.2570 -0.2076 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8248 1.2724 0.1815 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5450 -0.0268 -0.2496 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7954 -1.2938 0.2117 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6913 -1.2941 -0.1846 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3978 -0.0068 0.2814 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3880 -0.0430 1.7212 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3513 -2.4534 0.2780 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9459 -1.4727 1.6287 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8791 -0.0710 0.2142 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4402 2.4290 -0.3499 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8233 1.4589 -1.6197 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 6 1 0 3 2 1 0 3 4 1 0 3 10 1 1 4 9 1 1 5 4 1 0 5 8 1 1 5 6 1 0 6 7 1 1 2 11 1 6 1 12 1 6 M END
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3.130584
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681
O=C(O)c1ccccc1N[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O
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894
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682
NCCCCCC(=O)NCCCCCC(=O)O
RDKit 3D 17 16 0 0 0 0 0 0 0 0999 V2000 1.0986 5.8881 -4.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1795 4.6790 -4.2276 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2967 4.0729 -2.9057 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2382 2.8811 -3.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6478 2.5135 -4.1866 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5850 2.2447 -1.9269 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5724 1.1737 -1.8895 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0003 1.6809 -1.6374 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0790 0.5867 -1.7006 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9609 -0.5430 -0.6609 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9493 -0.0725 0.8117 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1515 0.7921 1.1661 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1007 1.9766 1.3846 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3542 0.1488 1.1929 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5806 6.5117 -5.3351 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5279 7.7021 -5.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7614 7.2951 -4.4614 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 4 3 1 0 4 6 1 0 5 4 2 0 6 7 1 0 7 8 1 0 9 8 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 14 1 0 12 13 2 0 15 16 1 0 15 1 1 0 16 17 1 0 M END
895
2.269008
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0.927971
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0.133336
6.35658
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683
COc1ccc2[nH]cc(CCNC(C)=O)c2c1
RDKit 3D 17 18 0 0 0 0 0 0 0 0999 V2000 6.3658 -1.9564 -0.6056 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7592 -1.1191 0.5136 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7399 -0.4542 0.3687 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4394 -1.1787 1.7022 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0914 -0.3327 2.8348 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7438 1.0678 2.8094 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2450 1.0494 2.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1335 0.9465 3.7713 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4290 0.9256 3.2942 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4043 1.0323 1.9166 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0436 1.1062 1.5245 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7195 1.2308 0.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7567 1.2766 -0.7704 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1095 1.1894 -0.3573 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4453 1.0693 0.9803 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5874 1.4038 -2.1255 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2667 1.5420 -2.6192 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 4 1 0 3 2 2 0 4 5 1 0 6 5 1 0 7 6 1 0 7 8 2 0 9 8 1 0 10 9 1 0 11 10 2 0 11 7 1 0 12 11 1 0 13 14 1 0 13 12 2 0 14 15 2 0 15 10 1 0 16 13 1 0 17 16 1 0 M END
896
3.293692
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2.712583
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5.088529
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684
CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@H](CO)O[C@@H]1N
RDKit 3D 15 15 0 0 1 0 0 0 0 0999 V2000 0.8058 1.3568 -0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2626 1.6407 -0.3473 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6309 2.7213 -0.8201 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1383 0.6405 -0.0707 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5559 0.6702 -0.4547 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4209 1.5316 0.4695 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4068 0.9553 1.8909 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7239 -0.5568 1.9420 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9866 -1.2638 0.9244 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0767 -0.7936 -0.4204 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3756 -1.0443 -1.0039 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2334 -0.8800 1.9762 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0530 -0.0126 1.1959 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3570 1.6521 2.7035 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0585 2.9026 0.5415 O 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 2 1 1 0 3 2 2 0 5 10 1 0 5 4 1 1 5 6 1 0 6 15 1 1 6 7 1 0 7 8 1 0 7 14 1 1 8 12 1 6 9 8 1 0 10 9 1 0 10 11 1 1 13 12 1 0 M END
897
-2.820043
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0.373611
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0.130615
6.606924
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685
CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@H](COP(=O)(O)O)O[C@@H]1O
RDKit 3D 19 19 0 0 1 0 0 0 0 0999 V2000 0.5769 -3.4032 1.7183 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3366 -2.1073 1.4905 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2585 -1.1656 2.2829 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0987 -2.0754 0.3612 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7233 -0.8784 -0.2310 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7212 -0.1429 0.6794 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7889 -1.1206 1.1948 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1974 -2.0650 0.0421 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8992 -1.4761 -1.2390 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5160 -1.3241 -1.5064 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3974 -0.4088 -2.5516 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6838 -2.3959 0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0808 -3.1984 -1.0850 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5536 -4.6985 -1.3429 P 0 0 0 0 0 0 0 0 0 0 0 0 5.2478 -5.0427 -0.7457 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7171 -4.7668 -2.9503 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7286 -5.6952 -0.8822 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9076 -0.3853 1.6749 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1874 0.6487 1.7127 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 2 0 4 2 1 0 5 4 1 1 5 6 1 0 6 7 1 0 6 19 1 1 7 18 1 6 8 12 1 6 8 7 1 0 9 8 1 0 10 9 1 0 10 5 1 0 10 11 1 6 13 12 1 0 14 13 1 0 14 17 1 0 14 15 2 0 16 14 1 0 M END
898
0.346737
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-1.719164
-6.928019
-0.005442
6.922576
-37,760.146512
690
CC(=O)NCCc1c[nH]c2ccc(O)cc12
RDKit 3D 16 17 0 0 0 0 0 0 0 0999 V2000 5.6287 -0.8896 1.3105 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9382 -1.0389 -0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9116 -1.6918 -0.1924 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5423 -0.3647 -1.0681 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0762 -0.4804 -2.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5752 -1.7408 -3.1854 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0708 -1.8879 -3.2188 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9353 -1.3887 -4.1656 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2387 -1.6979 -3.8324 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2437 -2.4245 -2.6557 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8924 -2.5611 -2.2418 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6052 -3.2827 -1.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6578 -3.8340 -0.3449 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9974 -3.6785 -0.7665 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3006 -2.9766 -1.9242 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4672 -4.5564 0.8089 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 2 1 0 5 4 1 0 6 5 1 0 7 6 1 0 7 11 1 0 8 9 1 0 8 7 2 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 M END
903
3.034049
2.55797
-2.446841
-5.327989
-0.288441
5.039549
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692
CC(=O)N[C@@H](CCC=O)C(=O)O
RDKit 3D 12 11 0 0 1 0 0 0 0 0999 V2000 1.3600 -0.2347 -1.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8485 -0.3559 -0.8175 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7090 0.0019 -1.6055 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1533 -0.9472 0.4055 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5153 -0.8644 0.9318 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6802 0.0931 2.1331 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2604 -0.4120 3.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7991 -0.6472 3.7957 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9028 -0.6899 2.9718 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0937 -2.2607 1.2289 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0461 -2.4335 1.9548 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4782 -3.2773 0.6014 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 4 1 0 3 2 2 0 4 5 1 0 5 10 1 0 5 6 1 1 6 7 1 0 7 8 1 0 9 8 2 0 10 11 2 0 12 10 1 0 M END
905
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2.153408
2.619351
-7.012374
-1.376896
5.635478
-17,116.913944