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
693
CC(=O)N[C@@H]1[C@@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)O)C[C@@H]1O
RDKit 3D 21 21 0 0 1 0 0 0 0 0999 V2000 2.1083 2.2330 -4.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2961 1.7789 -3.1983 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9517 2.5533 -2.5115 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5762 0.4367 -3.2841 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4850 -0.2503 -2.3643 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4087 -1.7588 -2.6807 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0515 -2.0590 -4.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4982 -1.5356 -4.0773 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5502 -0.1560 -3.7319 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9372 0.2579 -2.4937 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8156 -0.1006 -1.2812 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2973 0.3175 -1.4050 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5148 1.7995 -1.7406 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1910 2.6160 -0.6151 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9079 0.0454 -0.1372 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2219 0.5730 -0.1586 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0509 -1.5841 -5.5205 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7216 -2.5173 -5.8992 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7059 -0.5537 -6.2961 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3243 -2.3167 -3.2574 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0525 -2.2048 -2.7703 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 4 2 1 0 5 4 1 6 6 5 1 0 7 6 1 0 8 17 1 0 8 7 1 0 8 9 1 0 8 20 1 1 10 9 1 6 10 5 1 0 10 11 1 0 11 16 1 1 12 11 1 0 12 15 1 1 13 12 1 0 13 14 1 0 18 17 2 0 19 17 1 0 6 21 1 6 M END
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CC(=O)N[C@@H](CCCN)C(=O)O
RDKit 3D 12 11 0 0 1 0 0 0 0 0999 V2000 1.0561 0.4230 -0.8955 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5126 0.1723 -1.2359 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1085 0.8251 -2.1036 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1277 -0.8165 -0.5410 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5750 -1.0709 -0.5934 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0419 -1.8011 0.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3638 -3.1513 0.9539 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9164 -3.8478 2.2029 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6540 -3.0635 3.4194 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9972 -1.8029 -1.8958 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6272 -2.8365 -1.8988 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6503 -1.1840 -3.0301 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 5 4 1 0 5 6 1 1 6 7 1 0 7 8 1 0 8 9 1 0 10 5 1 0 11 10 2 0 12 10 1 0 M END
907
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N/C=N/[C@@H](CCC(=O)O)C(=O)O
RDKit 3D 12 11 0 0 1 0 0 0 0 0999 V2000 1.0213 0.3601 -0.7446 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2237 -0.1725 -1.9377 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2337 0.2711 -1.9038 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6728 1.1394 -1.1921 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0553 -0.3658 -2.7839 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5434 0.1261 -0.8636 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8222 -1.3895 -0.9356 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5506 -2.1458 -0.0333 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3442 -1.8029 -2.1040 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1076 0.7731 -2.0430 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6818 1.9072 -1.8955 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2889 2.5745 -2.9163 N 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 1 1 6 7 6 1 0 7 8 2 0 9 7 1 0 10 11 2 0 10 6 1 0 12 11 1 0 M END
909
3.960385
4.566548
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-6.797404
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6.585155
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698
CSCC[C@H](NC=O)C(=O)O
RDKit 3D 11 10 0 0 1 0 0 0 0 0999 V2000 0.9175 0.4891 -2.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7330 0.6890 -2.1220 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2287 -0.8198 -1.1764 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7353 -1.1053 -1.3035 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1939 -1.8626 -2.5584 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6758 -3.3266 -2.5747 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9455 -3.7731 -1.7182 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1248 -4.0777 -3.5847 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 -1.1430 -3.7931 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4913 -1.3472 -4.9583 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3349 -2.2294 -5.1450 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 5 4 1 1 6 5 1 0 6 7 2 0 8 6 1 0 9 5 1 0 10 9 1 0 11 10 2 0 M END
911
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699
CNCCc1cnc[nH]1
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 2.4946 2.0844 -1.4805 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3540 2.1483 -0.0237 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0719 1.0762 0.6911 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5784 1.3663 0.8259 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8921 2.5711 1.6598 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8408 2.8329 2.6232 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7269 4.1225 3.0956 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7152 4.6398 2.4287 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1811 3.7502 1.5432 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 1 0 5 6 2 0 6 7 1 0 8 7 2 0 9 5 1 0 9 8 1 0 M END
912
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701
CN[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 3.2056 3.3483 1.8445 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9581 2.4584 0.7064 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9064 1.0192 1.0163 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8490 0.6537 2.0959 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4092 0.9291 1.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3048 2.0736 2.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6135 1.9230 1.6029 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7787 0.6625 1.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9159 0.0457 0.5315 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7794 -1.2588 0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5405 -1.9291 0.1355 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4131 -1.3113 0.6601 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5206 0.0064 1.1415 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5930 0.2542 -0.2798 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8625 -0.9137 -0.4368 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9705 0.9914 -1.2173 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 3 4 1 1 5 6 2 0 5 4 1 0 7 6 1 0 8 13 2 0 8 7 1 0 9 8 1 0 10 11 1 0 10 9 2 0 11 12 2 0 12 13 1 0 13 5 1 0 14 3 1 0 15 14 2 0 16 14 1 0 M END
914
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5.471736
3.065715
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5.268124
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704
CN1CNc2nc[nH]c2[C@@H]1N
RDKit 3D 11 12 0 0 1 0 0 0 0 0999 V2000 1.0938 0.1567 -0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5397 0.0543 -0.1467 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1684 1.2023 -0.7945 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5804 1.2693 -0.4141 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2016 0.0500 -0.6864 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4932 -1.1231 -0.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0201 -1.2716 -0.6122 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4439 -1.8627 -1.8290 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4504 -2.0892 -1.0450 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6517 -1.4484 -1.1071 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5428 -0.1479 -0.8900 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 4 1 0 3 2 1 0 5 4 1 0 6 5 2 0 6 7 1 0 7 2 1 0 7 8 1 6 9 6 1 0 10 9 1 0 10 11 2 0 11 5 1 0 M END
917
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708
CN1C(=O)NCC[C@@H]1N
RDKit 3D 9 9 0 0 1 0 0 0 0 0999 V2000 1.2068 0.2007 0.5086 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4423 0.0764 -0.2512 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1695 -1.2067 -0.1155 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3840 -1.2400 -1.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1615 0.0666 -0.9813 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2491 1.1455 -1.3213 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9849 1.2491 -0.7669 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3775 2.3168 -0.7794 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3544 -2.3826 -0.3729 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 4 5 1 0 4 3 1 0 6 5 1 0 6 7 1 0 7 2 1 0 8 7 2 0 3 9 1 6 M END
921
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710
[Na+]
RDKit 3D 1 0 0 0 0 0 0 0 0 0999 V2000 0.9008 -0.0117 0.0045 Na 0 0 0 0 0 15 0 0 0 0 0 0 M END
923
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O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c21
RDKit 3D 20 22 0 0 1 0 0 0 0 0999 V2000 -2.4522 0.8263 -0.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4468 -0.5181 0.2062 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2437 -1.2421 -0.1440 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0638 -0.5740 -0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0709 -1.3846 0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3242 -0.7845 0.1233 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4513 0.6060 0.1983 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3132 1.4073 0.1444 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0152 0.8400 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2082 1.6465 -0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2676 2.8638 -0.1009 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4165 2.7559 0.2044 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4740 -1.5098 0.1804 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6296 -1.3982 -0.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7073 -2.0894 -1.3314 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8217 -2.8655 -1.6418 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8871 -2.9522 -0.7382 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8239 -2.2661 0.4786 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6996 -1.5030 0.7799 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0084 -3.6934 -0.9866 O 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 1 2 1 0 3 4 1 0 3 2 1 0 4 9 2 0 4 5 1 0 5 6 2 0 6 13 1 0 6 7 1 0 8 7 2 0 8 12 1 0 9 8 1 0 10 11 2 0 10 9 1 0 2 14 1 6 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 17 1 0 M END
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NC(=O)c1cccnc1
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 -0.8093 1.1794 0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5730 1.3185 0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3627 0.1686 -0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7089 -1.0726 -0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6148 -1.2214 -0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3504 -0.1070 0.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8588 0.1778 -0.1986 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4779 -0.7770 -0.6479 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4905 1.3354 0.1986 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 4 5 1 0 5 6 2 0 6 1 1 0 7 3 1 0 7 9 1 0 8 7 2 0 M END
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[O]C(=O)c1cccnc1
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 -0.7655 1.1634 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6249 1.2537 -0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3928 0.0884 -0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7003 -1.1234 0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6374 -1.2420 0.1266 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3433 -0.1020 0.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9438 0.1408 -0.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5147 -0.9760 -0.1053 O 0 0 0 0 0 1 0 0 0 0 0 0 3.4235 1.2970 -0.2564 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 3 2 0 2 1 1 0 3 4 1 0 4 5 2 0 6 5 1 0 7 8 1 0 7 3 1 0 9 7 2 0 M RAD 1 8 2 M END
937
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O=C(O)c1cccnc1
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 -0.8126 1.1726 0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5704 1.3144 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 0.1640 -0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7197 -1.0819 -0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6031 -1.2309 0.0435 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3461 -0.1166 0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8600 0.1853 -0.1883 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5001 -0.7189 -0.6674 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4907 1.2984 0.2781 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 1 1 0 3 4 1 0 3 2 2 0 4 5 2 0 5 6 1 0 7 3 1 0 7 9 1 0 8 7 2 0 M END
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NC(=O)C1=CN([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)C=CC1
RDKit 3D 18 19 0 0 1 0 0 0 0 0999 V2000 1.4596 -1.2493 2.5588 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4676 -0.7981 1.7032 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2582 -0.8120 0.3211 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0365 -1.2727 -0.1571 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0848 -1.7198 0.6844 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2693 -1.7094 2.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2326 -2.2336 0.0830 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0353 -3.5964 -0.6092 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4399 -4.6071 0.4847 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4797 -3.8199 1.3218 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1718 -2.4066 1.0808 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9253 -4.1046 0.9495 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0186 -4.1464 -0.4773 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8722 -5.8417 -0.0221 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2812 -3.7404 -1.0864 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2138 -0.2939 -0.7373 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7785 -0.0111 -1.8424 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5113 -0.1397 -0.3640 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 4 5 1 0 5 6 1 0 6 1 2 0 7 5 1 1 7 11 1 0 8 7 1 0 8 9 1 0 9 10 1 0 11 10 1 0 10 12 1 6 13 12 1 0 9 14 1 6 8 15 1 1 16 18 1 0 16 3 1 0 17 16 2 0 M END
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CN1CCC[C@@H]1c1cccnc1
RDKit 3D 12 13 0 0 1 0 0 0 0 0999 V2000 1.2250 -0.0484 -0.3016 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6285 0.0899 0.0518 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8588 1.0347 1.1465 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3075 0.7632 1.6018 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6248 -0.6531 1.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2811 -1.1570 0.4700 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4374 -2.1546 -0.6573 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2183 -3.5206 -0.4486 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3770 -4.4676 -1.3815 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7648 -4.0660 -2.5973 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0019 -2.7294 -2.9262 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8373 -1.7608 -1.9398 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 6 1 0 2 3 1 0 3 4 1 0 5 4 1 0 6 5 1 0 7 8 2 0 6 7 1 6 9 8 1 0 10 9 2 0 11 10 1 0 11 12 2 0 12 7 1 0 M END
942
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721
[O][N+](=O)[O-]
RDKit 3D 4 3 0 0 0 0 0 0 0 0999 V2000 1.0365 0.0872 -0.0046 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4171 0.4426 1.0076 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4171 -0.2681 -1.0168 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2752 0.0873 -0.0046 O 0 0 0 0 0 1 0 0 0 0 0 0 1 4 1 0 1 2 1 0 3 1 2 0 M CHG 2 1 1 2 -1 M RAD 1 4 2 M END
943
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5.904871
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722
O=[N+]([O-])O
RDKit 3D 4 3 0 0 0 0 0 0 0 0999 V2000 0.9955 -0.0818 0.0449 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2390 -0.6432 -0.7259 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3799 0.6649 1.0700 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1974 -0.0575 0.0784 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 1 3 1 0 2 1 2 0 M CHG 2 1 1 4 -1 M END
944
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-2.084392
6.838221
-7,643.094652
723
[NH][O]
RDKit 3D 2 1 0 0 0 0 0 0 0 0999 V2000 0.9627 -0.1012 -0.0880 N 0 0 0 0 0 2 0 0 0 0 0 0 2.1687 -0.0648 -0.0452 O 0 0 0 0 0 1 0 0 0 0 0 0 1 2 1 0 M RAD 2 1 2 2 2 M END
945
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3.755171
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724
[O][N][O]
RDKit 3D 3 2 0 0 0 0 0 0 0 0999 V2000 0.9582 -0.0574 -0.0535 N 0 0 0 0 0 2 0 0 0 0 0 0 0.3464 -0.5513 0.9458 O 0 0 0 0 0 1 0 0 0 0 0 0 2.2279 -0.0874 0.0072 O 0 0 0 0 0 1 0 0 0 0 0 0 1 3 1 0 1 2 1 0 M RAD 3 1 2 2 2 3 2 M END
946
-0.128039
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725
N#N
RDKit 3D 2 1 0 0 0 0 0 0 0 0999 V2000 0.9404 0.0370 -0.0685 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0458 0.0370 -0.0685 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 M END
947
-0.000002
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[N][N][O]
RDKit 3D 3 2 0 0 0 0 0 0 0 0999 V2000 0.9736 -0.0714 -0.0465 N 0 0 0 0 0 1 0 0 0 0 0 0 2.0975 -0.0714 -0.0465 N 0 0 0 0 0 2 0 0 0 0 0 0 3.2948 -0.0714 -0.0465 O 0 0 0 0 0 1 0 0 0 0 0 0 1 2 1 0 2 3 1 0 M RAD 3 1 3 2 2 3 2 M END
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0
0
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NC[C@@H](O)c1ccc(O)c(O)c1
RDKit 3D 12 12 0 0 1 0 0 0 0 0999 V2000 -1.1279 0.4544 -0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4231 1.6639 -0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9653 1.6590 -0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6653 0.4406 -0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9584 -0.7561 -0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4461 -0.7625 -0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2078 -2.0909 -0.0991 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9313 -2.9326 1.1673 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6421 -2.3047 2.2901 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6069 -1.9123 -0.2171 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0307 0.4326 -0.1156 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7598 2.7878 -0.0317 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 12 1 0 3 2 1 0 4 3 2 0 5 4 1 0 5 6 2 0 6 1 1 0 7 6 1 0 7 8 1 0 8 9 1 0 7 10 1 1 11 4 1 0 M END
951
0.5968
1.563685
2.421518
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OC[C@@H]1OC[C@@H](O)[C@@H]1O
RDKit 3D 9 9 0 0 1 0 0 0 0 0999 V2000 -0.6042 -1.0027 -0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1834 0.4014 0.2883 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0658 1.3485 -0.2203 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1750 0.4770 0.0068 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7406 -0.7958 -0.5099 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4654 0.8522 -0.7046 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4720 -0.1236 -0.4902 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2369 1.6728 -1.5938 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4783 0.5682 1.6675 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 9 1 1 3 4 1 0 3 2 1 0 5 1 1 0 5 4 1 0 6 7 1 0 4 6 1 6 3 8 1 6 M END
952
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N[C@@H](CCOP(=O)(O)O)C(=O)O
RDKit 3D 12 11 0 0 1 0 0 0 0 0999 V2000 1.6459 0.4303 0.7196 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2918 -0.1293 -0.6515 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7296 -1.5043 -0.7114 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1217 -2.2122 -2.1117 P 0 0 0 0 0 0 0 0 0 0 0 0 2.4529 -3.6372 -1.9318 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8893 -1.9163 -3.1173 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2206 -1.2227 -2.7445 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1454 0.3844 1.0908 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9660 1.2338 0.1176 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1373 2.4265 0.2063 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5273 0.5095 -0.9042 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 0.8438 2.4689 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 5 2 0 4 3 1 0 6 4 1 0 7 4 1 0 8 12 1 1 9 10 2 0 9 8 1 0 11 9 1 0 M END
953
0.055126
3.345371
0.470079
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731
N[C@@H](CCOC(=O)CCC(=O)O)C(=O)O
RDKit 3D 15 14 0 0 1 0 0 0 0 0999 V2000 2.8358 -0.1757 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7951 0.9360 -0.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0541 1.2094 1.0183 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0436 0.3597 1.2919 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2112 -0.6284 0.6315 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7049 0.7382 2.5557 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6585 2.2219 2.9211 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2781 3.0946 1.8347 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7857 2.6652 0.8293 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2462 4.4324 2.0680 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9915 -1.0627 -1.2442 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2229 -1.9853 -1.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3317 -1.5515 -0.8412 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9341 -3.2854 -1.1644 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7928 -1.8817 -1.5080 N 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 6 1 0 5 4 2 0 6 7 1 0 8 10 1 0 8 7 1 0 9 8 2 0 11 12 1 0 11 1 1 0 12 13 2 0 14 12 1 0 11 15 1 1 M END
954
-2.908042
3.433548
3.550523
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6.443656
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732
O=C(O)CCC(=O)c1ccccc1C(=O)O
RDKit 3D 16 16 0 0 0 0 0 0 0 0999 V2000 -1.0515 -1.8138 -1.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4019 -1.8610 -0.6764 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8528 -1.1852 0.4537 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9975 -0.4162 1.2546 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6127 -0.3746 0.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1734 -1.0948 -0.2112 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4178 0.3969 1.6762 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1543 1.4829 2.2063 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8235 -0.1684 1.8081 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8541 0.7696 2.4663 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7778 0.8331 3.9959 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6117 0.3314 4.7104 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7144 1.4843 4.5093 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7231 0.1915 2.4573 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6770 -0.3856 2.9310 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3410 1.3826 2.9220 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 14 1 0 5 4 1 0 5 7 1 0 6 5 2 0 7 9 1 0 7 8 2 0 9 10 1 0 10 11 1 0 11 13 1 0 11 12 2 0 14 16 1 0 14 15 2 0 M END
955
1.146798
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4.370148
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733
CCCCCCCCO
RDKit 3D 9 8 0 0 0 0 0 0 0 0999 V2000 8.5548 3.0485 -1.6339 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6036 2.0510 -0.9647 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0700 0.9823 -1.9286 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1253 -0.0207 -1.2497 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4448 -1.0624 -2.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3346 -2.2023 -2.6996 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1666 -1.9158 -3.9636 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3421 -1.7429 -5.2352 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6569 -2.9672 -5.4931 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 4 1 0 3 2 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 M END
957
-0.331396
1.098906
-0.825237
-7.096729
1.964662
9.061391
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735
O
RDKit 3D 1 0 0 0 0 0 0 0 0 0999 V2000 0.9785 0.0224 0.0995 O 0 0 0 0 0 0 0 0 0 0 0 0 M END
962
1.209694
0.193564
-1.699929
-7.923955
1.703433
9.627388
-2,079.193529
737
CCCCCCCC/C=C/CCCCCCCC(=O)O
RDKit 3D 20 19 0 0 0 0 0 0 0 0999 V2000 8.5456 -6.9576 -7.2354 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7777 -6.3913 -7.9492 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0774 -6.6083 -7.1614 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3543 -6.1468 -7.8856 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4832 -4.6523 -8.2444 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6711 -3.6757 -7.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3866 -3.1760 -6.3845 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6683 -2.1435 -5.2742 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4222 -1.6700 -4.5767 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9820 -0.4084 -4.5425 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7293 0.0476 -3.8418 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6520 0.6435 -4.7738 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0496 1.9576 -5.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9169 2.5558 -6.3052 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2921 3.8767 -6.9895 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1495 4.4589 -7.8315 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4891 5.8100 -8.4954 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6476 5.7174 -9.4642 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7278 6.2509 -9.3418 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3480 4.9273 -10.5308 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 5 4 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 14 1 0 16 15 1 0 17 16 1 0 18 19 2 0 18 17 1 0 20 18 1 0 M END
965
-1.233197
-1.064831
-0.227069
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0.269393
6.653184
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738
O=C(O)c1cc(=O)[nH]c(=O)[nH]1
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.7920 1.1858 0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5625 1.2146 0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2970 0.0580 -0.0039 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7467 -1.2200 -0.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4148 -2.2310 -0.1144 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6441 -1.2067 -0.0229 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5005 -0.0957 0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7120 -0.2279 0.0669 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4386 2.4452 0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6423 2.3420 0.0744 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8404 3.6446 0.1823 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 2 9 1 0 3 2 1 0 4 6 1 0 4 3 1 0 5 4 2 0 6 7 1 0 7 8 2 0 7 1 1 0 9 11 1 0 10 9 2 0 M END
967
-1.223403
1.887137
0.115564
-7.442314
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4.737502
-16,418.676075
739
O=C(O)c1cc(=O)[nH]c(=O)n1[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O
RDKit 3D 24 25 0 0 1 0 0 0 0 0999 V2000 1.5114 1.2982 5.6958 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5751 1.5356 4.3627 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7570 1.4192 3.6326 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9613 1.1589 4.2966 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0541 1.1443 3.7393 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8538 0.9021 5.6471 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6999 0.9157 6.4467 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7492 0.6562 7.6357 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7469 1.2660 2.1469 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4307 2.4154 1.3465 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9985 1.6176 0.1466 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3988 0.2962 0.8075 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3814 0.0523 1.7974 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4412 -0.9174 -0.1061 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5880 -0.7364 -0.9698 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7712 -1.6854 -2.2528 P 0 0 0 0 0 0 0 0 0 0 0 0 4.6818 -1.7982 -3.2379 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1335 -1.0808 -2.8601 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1801 -3.0877 -1.5369 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9698 1.3403 -0.7982 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3945 3.1628 2.0423 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3699 2.1142 3.6737 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4070 2.8564 2.7164 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7753 1.7507 4.2836 O 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 2 1 2 0 3 4 1 0 3 2 1 0 4 6 1 0 5 4 2 0 6 7 1 0 7 8 2 0 9 3 1 1 10 21 1 1 10 9 1 0 11 12 1 0 11 10 1 0 12 13 1 0 13 9 1 0 12 14 1 6 15 14 1 0 16 19 1 0 16 15 1 0 17 16 2 0 18 16 1 0 11 20 1 6 22 24 1 0 22 2 1 0 23 22 2 0 M END
968
-1.428948
0.302134
1.252351
-6.95523
-2.587803
4.367427
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740
O=C(O)CC(=O)C(=O)O
RDKit 3D 9 8 0 0 0 0 0 0 0 0999 V2000 1.2257 0.1252 0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4958 -0.6410 1.1905 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0447 -0.1427 2.1611 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3872 -2.1794 1.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9355 -2.7982 0.1485 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3681 -2.7378 1.9726 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7702 -0.0644 0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5094 0.8575 0.3445 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2144 -1.2890 -0.1891 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 4 2 1 0 4 6 1 0 5 4 2 0 7 1 1 0 7 8 2 0 9 7 1 0 M END
970
-3.737551
-0.252201
-0.005409
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4.413687
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742
O=C(O)C[C@H](C(=O)O)C(=O)C(=O)O
RDKit 3D 13 12 0 0 1 0 0 0 0 0999 V2000 0.7533 -0.0827 0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2850 -1.1457 -0.9527 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9389 -2.5124 -0.7999 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3320 -3.5617 -0.9100 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4762 -2.6037 -0.6101 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2047 -1.6420 -0.5325 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8956 -3.8669 -0.5498 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2531 -1.2687 -1.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8735 -0.9088 -1.9907 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8634 -1.7444 0.0765 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6945 -0.5634 1.4976 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3309 -1.6784 1.8437 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1074 0.3629 2.3682 O 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 2 3 1 0 2 1 1 1 3 5 1 0 4 3 2 0 5 7 1 0 5 6 2 0 8 2 1 0 8 10 1 0 9 8 2 0 11 12 2 0 11 13 1 0 M END
972
1.941645
1.147236
2.917961
-7.469525
-2.887128
4.582397
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743
NC(=O)C(=O)O
RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 1.1529 0.0427 -0.3083 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6407 1.0331 -0.8240 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4859 -1.3379 -0.4965 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9241 -2.3601 -0.0231 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6160 -1.2434 -1.2380 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2709 -0.0011 0.4335 N 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 2 1 2 0 3 1 1 0 3 4 2 0 5 3 1 0 M END
974
2.256494
1.698935
1.172439
-7.377006
-1.616356
5.76065
-9,754.258667
745
O=O
RDKit 3D 2 1 0 0 0 0 0 0 0 0999 V2000 0.9286 -0.0880 0.0331 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1446 -0.0880 0.0331 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 M END
977
0
0
0
-6.808289
-4.879001
1.929287
-4,088.71263
748
O=[N+]([O-])c1ccc(O)cc1
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.7583 1.1821 0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6288 1.2571 0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3945 0.0850 -0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7656 -1.1653 -0.1514 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6189 -1.2418 -0.1642 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3696 -0.0668 -0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8300 -0.1438 -0.0887 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4612 0.9111 0.0034 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3467 -1.2578 -0.1933 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7526 0.0957 -0.0424 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 10 1 0 3 2 1 0 4 3 2 0 5 4 1 0 5 6 2 0 6 1 1 0 7 6 1 0 7 8 1 0 9 7 2 0 M CHG 2 7 1 8 -1 M END
980
5.072717
1.647516
0.160013
-6.919855
-2.220449
4.699406
-13,931.386197
749
Nc1c(C(=O)N[C@@H](CC(=O)O)C(=O)O)ncn1[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O
RDKit 3D 30 31 0 0 1 0 0 0 0 0999 V2000 -1.2547 -0.0814 0.3339 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2656 0.7365 0.1037 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5591 0.0695 -0.7887 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0350 -1.1718 -1.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1386 -1.2661 -0.3775 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0926 -2.3475 -0.4084 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7391 -2.6324 -1.8148 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5355 -4.1615 -2.0127 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0521 -4.6740 -0.6297 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4190 -3.5500 -0.0097 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1531 -5.2709 0.2348 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2895 -4.3619 0.2342 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5409 -4.5549 1.2243 P 0 0 0 0 0 0 0 0 0 0 0 0 -6.6304 -3.5964 0.9708 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9732 -6.1139 1.0974 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7863 -4.5341 2.6465 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6465 -4.8586 -2.5352 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2670 -1.8405 -2.8694 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4627 -2.1529 -1.9873 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8082 0.5961 -1.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4896 -0.0539 -2.1546 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1656 1.8351 -0.9128 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4200 2.4443 -1.2873 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4221 2.8019 -2.7999 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8067 2.9814 -3.3948 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8019 3.2710 -2.7563 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9145 2.8179 -4.7248 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6277 3.6663 -0.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7836 4.0085 0.4344 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7853 4.3125 -0.4937 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 1 1 0 6 5 1 6 6 10 1 0 7 6 1 0 8 7 1 0 8 9 1 0 9 10 1 0 9 11 1 1 12 11 1 0 12 13 1 0 13 16 1 0 14 13 2 0 15 13 1 0 8 17 1 1 7 18 1 6 19 4 1 0 20 22 1 0 20 3 1 0 21 20 2 0 23 22 1 0 23 28 1 0 23 24 1 6 25 24 1 0 25 26 2 0 27 25 1 0 28 29 2 0 30 28 1 0 M END
981
-3.967865
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-0.183624
-5.989226
-0.653073
5.336153
-53,605.367864
750
O=P(O)(O)OP(=O)(O)OP(=O)(O)O
RDKit 3D 13 12 0 0 0 0 0 0 0 0999 V2000 4.3515 1.3407 0.8468 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8576 0.9510 0.4144 P 0 0 0 0 0 0 0 0 0 0 0 0 6.6656 2.0517 -0.1195 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4241 0.1096 1.6283 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5581 -0.2141 -0.7568 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1322 -1.7430 -0.5652 P 0 0 0 0 0 0 0 0 0 0 0 0 5.2387 -2.2543 0.8329 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6656 -1.8618 -1.1761 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0497 -2.5545 -1.6034 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4755 -3.2898 -1.0926 P 0 0 0 0 0 0 0 0 0 0 0 0 8.4861 -2.3109 -0.6806 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9234 -4.3749 -0.0480 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8327 -4.1877 -2.3602 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 5 6 1 0 5 2 1 0 6 7 2 0 8 6 1 0 9 10 1 0 9 6 1 0 10 11 2 0 10 12 1 0 13 10 1 0 M END
983
-5.815846
-2.537575
-2.308128
-8.636894
-0.380959
8.255934
-48,424.351118
756
Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.6837 1.2206 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7194 1.1972 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4244 -0.0122 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7206 -1.2259 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6866 -1.2128 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3827 0.0021 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1168 0.0604 0.0007 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5683 -2.7071 -0.0004 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5829 -2.7342 -0.0009 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1602 0.0018 -0.0001 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5499 2.7373 0.0010 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3980 2.3620 0.0015 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 1 12 1 0 2 1 1 0 2 3 2 0 2 11 1 0 3 4 1 0 4 5 2 0 6 5 1 0 6 7 1 0 8 5 1 0 9 4 1 0 10 3 1 0 M END
992
0.508726
1.838489
-0.001706
-6.816452
-1.444925
5.371527
-70,896.952679
757
OC[C@@H]1O[C@@H](O)[C@@H](O)[C@@H]1O
RDKit 3D 10 10 0 0 1 0 0 0 0 0999 V2000 1.1764 -0.1378 -0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3062 -1.3641 -0.3009 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0549 -2.6473 -0.7685 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3729 -3.7316 0.0700 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1115 -2.9980 1.3954 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3768 -1.7144 0.9243 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8263 -3.6075 2.2007 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8770 -4.1511 -0.4761 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4332 -2.6742 -0.4051 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3862 0.9353 0.4424 O 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 2 1 1 1 2 6 1 0 3 9 1 1 3 2 1 0 3 4 1 0 4 5 1 0 5 7 1 1 6 5 1 0 4 8 1 6 M END
993
0.878323
-0.361595
-2.467095
-7.004211
0.914303
7.918513
-15,581.571368
759
c1ccc2c(c1)ccc1ccccc12
RDKit 3D 14 16 0 0 0 0 0 0 0 0999 V2000 3.5620 -0.3034 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8839 -1.5364 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5011 -1.5755 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7286 -0.3903 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4222 0.8571 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8368 0.8715 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6803 2.0853 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6793 2.0858 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4221 0.8581 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8367 0.8734 -0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5627 -0.3009 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8854 -1.5344 -0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5027 -1.5744 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7293 -0.3898 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 2 0 4 3 2 0 4 5 1 0 5 7 1 0 6 1 1 0 6 5 2 0 8 7 2 0 9 10 1 0 9 14 2 0 9 8 1 0 11 12 1 0 11 10 2 0 12 13 2 0 14 13 1 0 14 4 1 0 M END
995
0.000001
-0.041005
0.003307
-5.727997
-0.993216
4.734781
-14,681.593768
761
O=C(O)C(=O)Cc1ccccc1
RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 -1.6740 0.1931 -0.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9041 1.3558 -0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4879 1.2751 -0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1228 0.0268 -0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3457 -1.1363 -0.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0456 -1.0539 -0.1387 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6446 -0.0769 0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1828 -0.1458 -1.3688 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4230 -1.1772 -1.9733 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4099 1.1914 -2.1193 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2528 2.2760 -1.6114 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8184 0.9989 -3.3772 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 4 3 2 0 4 7 1 0 5 4 1 0 6 1 1 0 6 5 2 0 8 7 1 0 9 8 2 0 10 11 2 0 10 8 1 0 12 10 1 0 M END
997
-1.107316
-1.825976
1.236926
-6.797404
-2.473515
4.323889
-15,604.333541
762
O=CCc1ccccc1
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 -1.5212 -0.0204 0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8293 1.1927 0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5632 1.2041 -0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2851 0.0047 -0.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5816 -1.2059 -0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8121 -1.2201 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8006 0.0310 -0.1423 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3863 0.1923 1.2549 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1663 1.0598 1.5746 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 5 1 0 4 3 2 0 5 6 2 0 6 1 1 0 7 4 1 0 7 8 1 0 8 9 2 0 M END
998
-1.937397
-1.552731
-1.092994
-6.585155
-0.832668
5.752487
-10,473.105264
763
O=C(O)Cc1ccccc1
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.9947 0.0591 0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2609 1.2393 0.2541 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1326 1.2086 0.1848 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8163 -0.0002 -0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0656 -1.1794 -0.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3281 -1.1509 -0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3274 -0.0340 -0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0570 -0.2550 1.2682 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2593 -0.2955 1.3422 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2852 -0.4036 2.3695 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 4 1 0 7 8 1 0 8 9 2 0 8 10 1 0 M END
999
-4.551054
0.408415
-1.939327
-6.876317
-0.685727
6.19059
-12,520.610422
764
NC[C@@H](O)c1ccccc1
RDKit 3D 10 10 0 0 1 0 0 0 0 0999 V2000 -2.1461 -0.2467 -0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5656 0.9684 0.3248 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1752 1.1044 0.3548 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6526 0.0291 0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0603 -1.1903 -0.3401 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3269 -1.3298 -0.3688 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1762 0.1726 0.0248 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7587 0.1073 -1.4061 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4368 1.3711 -2.0825 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6126 1.3762 0.6281 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 4 7 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 10 1 6 8 7 1 0 9 8 1 0 M END
1,000
-0.213407
-0.821356
-2.986683
-6.459983
0.029933
6.489915
-12,012.043232
766
O=C1NC(=O)[C@H](c2ccccc2)N1
RDKit 3D 13 14 0 0 1 0 0 0 0 0999 V2000 -1.4318 0.0208 0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7319 1.2293 0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6557 1.2336 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3579 0.0290 -0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6548 -1.1793 -0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7354 -1.1819 0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8731 0.0661 -0.2229 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5617 0.2066 1.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3443 1.0562 1.9952 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4729 -0.8258 1.2262 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4863 -1.6433 0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2220 -2.5855 -0.1242 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4974 -1.1416 -0.7357 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 5 1 0 4 3 2 0 5 6 2 0 6 1 1 0 7 4 1 1 7 8 1 0 8 10 1 0 8 9 2 0 11 10 1 0 12 11 2 0 13 7 1 0 13 11 1 0 M END
1,002
-1.737574
0.685106
-1.708062
-6.821894
-0.590487
6.231407
-16,538.076309
767
[O]P(=O)(O)O
RDKit 3D 5 4 0 0 0 0 0 0 0 0999 V2000 1.1078 0.1301 -0.1103 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6685 -0.4470 0.1261 P 0 0 0 0 0 0 0 0 0 0 0 0 2.6780 -1.3021 1.3633 O 0 0 0 0 0 1 0 0 0 0 0 0 2.8011 -1.5169 -1.1631 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5769 0.7241 -0.1292 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 2 2 0 M RAD 1 3 2 M END
1,003
-1.59712
-0.550081
-1.71427
-1.420434
6.54978
7.970215
-17,512.909955
768
O=P(O)(O)O
RDKit 3D 5 4 0 0 0 0 0 0 0 0999 V2000 1.5513 0.2443 -0.0021 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8078 -0.7346 -0.2893 P 0 0 0 0 0 0 0 0 0 0 0 0 2.8085 -2.0148 0.4411 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8078 -0.8810 -1.8905 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0636 0.2455 -0.0017 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 5 1 0 2 3 2 0 4 2 1 0 M END
1,004
0.009916
2.106813
-0.492691
-8.302194
0.517016
8.81921
-17,527.639779
771
N[C@H](C(=O)O)[C@@H](O)COP(=O)(O)O
RDKit 3D 13 12 0 0 1 0 0 0 0 0999 V2000 1.1348 0.0110 -0.7297 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4204 -0.7838 -1.8125 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6802 -2.2978 -1.6958 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0406 -3.0930 -2.8663 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6556 -3.9518 -3.4554 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2311 -2.7939 -3.1757 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1090 -2.5552 -1.5560 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9954 -0.5989 -1.6874 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6784 1.3801 -0.9030 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3310 2.6063 -0.1042 P 0 0 0 0 0 0 0 0 0 0 0 0 0.7546 3.9140 -0.4631 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1886 2.0836 1.4142 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9337 2.4910 -0.3395 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 8 1 1 2 1 1 0 3 7 1 6 4 3 1 0 5 4 2 0 6 4 1 0 9 1 1 0 9 10 1 0 10 12 1 0 11 10 2 0 13 10 1 0 M END
1,007
2.534127
2.08133
2.771094
-7.061354
0.247624
7.308978
-29,420.704813
773
NC(=O)c1ncn([C@@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@@H]2O)c1NC=O
RDKit 3D 24 25 0 0 1 0 0 0 0 0999 V2000 3.1486 -2.4798 0.6299 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9516 -1.8506 1.4435 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1831 -1.4884 2.5362 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8798 -1.9166 2.3567 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8670 -2.5717 1.1283 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6941 -3.0934 0.4439 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9674 -3.9939 -0.7721 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3982 -4.7040 -0.9143 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9660 -4.6847 0.5480 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0352 -3.9264 1.3295 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3722 -4.0777 0.6093 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7887 -3.9197 1.9729 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8354 -2.4172 2.5867 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.8605 -1.5035 1.9252 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3624 -1.9353 2.3851 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7273 -2.6410 4.1421 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1591 -3.9563 -1.8562 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9949 -4.9111 -0.4396 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7241 -1.8241 3.1294 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6756 -2.0472 4.4678 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3774 -2.1038 5.1126 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7670 -0.7162 3.6577 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1573 -0.4632 4.6976 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0409 -0.3005 3.4199 N 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 1 2 2 0 2 3 1 0 3 22 1 0 4 3 2 0 4 19 1 0 5 4 1 0 6 5 1 1 6 10 1 0 7 18 1 1 7 6 1 0 8 7 1 0 8 9 1 0 9 11 1 6 9 10 1 0 11 12 1 0 12 13 1 0 13 16 1 0 14 13 2 0 15 13 1 0 8 17 1 6 19 20 1 0 20 21 2 0 22 23 2 0 24 22 1 0 M END
1,011
-0.348673
-5.177308
-7.422271
-6.005553
-0.492526
5.513027
-44,287.800493
774
NCCOP(=O)(O)O
RDKit 3D 8 7 0 0 0 0 0 0 0 0999 V2000 1.9418 -0.1532 -0.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8605 -0.6950 0.7096 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3127 0.1504 0.5460 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5372 0.0218 1.5781 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.3334 0.3332 3.0038 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6122 0.9763 0.8542 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0296 -1.5047 1.3028 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3932 1.1545 0.2643 N 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 1 2 1 0 3 2 1 0 3 4 1 0 4 5 2 0 6 4 1 0 7 4 1 0 M END
1,015
0.411046
-1.990758
-3.996011
-6.552502
0.81362
7.366122
-21,173.08518
776
O=C(O)c1ccccc1C(=O)O
RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.5094 -1.1562 0.2732 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3254 -0.0497 0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7403 1.1904 -0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6585 1.3559 -0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4975 0.2279 0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8736 -1.0052 0.2757 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0277 0.1264 0.1376 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5183 -0.8399 0.6849 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8026 1.0639 -0.3979 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1380 2.7332 -0.4954 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2465 3.0587 -0.9064 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1989 3.6798 -0.3057 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 4 3 1 0 4 5 2 0 5 7 1 0 5 6 1 0 7 8 2 0 9 7 1 0 10 12 1 0 10 4 1 0 11 10 2 0 M END
1,017
-5.729048
2.240548
-0.93238
-7.129383
-2.253103
4.87628
-16,582.145613
779
NCc1[nH]cc(CCC(=O)O)c1CC(=O)O
RDKit 3D 16 16 0 0 0 0 0 0 0 0999 V2000 -1.2344 -0.0780 0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3460 0.9745 -0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9713 0.4050 -0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8305 -0.9780 -0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5192 -1.2470 -0.0381 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8080 -2.1157 0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1230 -1.7675 -0.5691 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2567 1.2019 -0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9599 1.0740 1.2739 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7735 1.8522 2.1958 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7713 0.0268 1.4089 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7280 2.4298 0.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2684 3.1434 1.3514 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7621 2.3933 2.5873 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9407 2.2600 2.8329 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 1.8626 3.3909 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 2 12 1 0 3 4 2 0 3 8 1 0 3 2 1 0 4 5 1 0 4 6 1 0 5 1 1 0 7 6 1 0 8 9 1 0 9 11 1 0 9 10 2 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 M END
1,021
2.330501
-5.762221
-7.623783
-5.825958
0.046259
5.872217
-21,766.742588
780
O=P(O)(O)OP(=O)(O)O
RDKit 3D 9 8 0 0 0 0 0 0 0 0999 V2000 2.0092 -1.4225 0.5590 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0628 -0.6387 -0.3314 P 0 0 0 0 0 0 0 0 0 0 0 0 4.1094 -1.3986 -1.0684 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1239 0.3062 -1.2072 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7874 0.3906 0.7321 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8040 -0.3595 1.7946 P 0 0 0 0 0 0 0 0 0 0 0 0 4.0647 -1.4148 2.5261 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0509 -0.7692 0.8811 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3766 0.8182 2.6967 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 5 1 0 3 2 2 0 4 2 1 0 5 6 1 0 6 7 2 0 6 9 1 0 8 6 1 0 M END
1,023
1.446894
2.998977
-2.249188
-8.67499
0.038096
8.713085
-32,976.283359
781
O=C(O)c1cc(C(=O)O)c2c(n1)C(=O)C(=O)c1cc(C(=O)O)[nH]c1-2
RDKit 3D 24 26 0 0 0 0 0 0 0 0999 V2000 2.4480 -1.1461 -0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0552 -1.2649 0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2585 -0.0774 -0.0669 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9809 1.1496 -0.2297 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3095 2.5136 -0.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9676 3.5219 -0.4410 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2294 2.5875 -0.2628 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8020 3.6597 -0.3471 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8844 1.3028 -0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1960 0.0704 -0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1477 -0.8883 0.1326 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4016 -0.3326 0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2662 1.0403 -0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5594 -1.2400 0.2784 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4301 -2.4401 0.3632 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7844 -0.6654 0.3105 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3054 1.2194 -0.3111 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0294 0.1040 -0.2394 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5263 0.2639 -0.3419 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2842 -0.6772 -0.2907 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9278 1.5327 -0.4929 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5358 -2.6620 0.1902 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6263 -3.0200 0.2743 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5290 -3.5670 0.2542 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 22 1 0 3 10 1 0 3 2 1 0 4 3 2 0 5 7 1 0 5 4 1 0 6 5 2 0 7 9 1 0 8 7 2 0 9 13 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 14 1 0 13 12 2 0 14 16 1 0 14 15 2 0 17 18 2 0 17 4 1 0 18 1 1 0 19 20 2 0 19 18 1 0 21 19 1 0 22 24 1 0 22 23 2 0 M END
1,024
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0.537815
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3.344279
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782
NC1=N[C@H]2NC=C([C@@H](O)[C@@H]3O[P@]([O])(=O)OC[C@H]3O)N[C@H]2C(=O)N1
RDKit 3D 23 25 0 0 1 0 0 0 0 0999 V2000 3.0592 -1.8250 -1.4395 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0591 -2.8703 -1.9629 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6126 -2.3400 -1.9524 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5419 -1.0872 -2.6378 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4821 0.1762 -1.9594 P 0 0 2 0 0 0 0 0 0 0 0 0 1.4238 1.3078 -2.9225 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9622 -0.5922 -2.1338 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1342 0.2297 -0.5004 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.3655 -3.2903 -2.6775 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8065 -2.9427 -2.3713 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6441 -3.8099 -1.7712 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9801 -3.4363 -1.4365 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0985 -2.0044 -1.1440 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5623 -1.2440 -2.3898 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2315 -1.6597 -2.7415 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5644 -1.4031 -3.5468 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3023 -1.4893 -4.7264 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8964 -1.3647 -3.1167 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2693 -1.4776 -1.7741 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4760 -1.6883 -0.7933 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6468 -1.3575 -1.5778 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0761 -3.2924 -4.0748 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1656 -4.0768 -1.1938 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 2 23 1 1 4 5 1 0 3 4 1 6 5 6 2 0 5 8 1 0 7 5 1 0 7 1 1 0 9 10 1 0 9 3 1 0 10 11 2 0 11 12 1 0 13 12 1 6 13 20 1 0 14 13 1 0 14 15 1 6 15 10 1 0 16 18 1 0 16 14 1 0 17 16 2 0 18 19 1 0 19 21 1 0 19 20 2 0 9 22 1 6 M RAD 1 8 2 M END
1,025
-12.222535
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3.101546
-1.86398
2.0082
3.87218
-41,684.776574
783
NC1=N[C@H]2NC=C([C@@H](O)[C@@H]3O[P@](=O)(O)OC[C@H]3O)N[C@H]2C(=O)N1
RDKit 3D 23 25 0 0 1 0 0 0 0 0999 V2000 -1.2665 -5.7853 -3.2555 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7559 -4.5242 -2.5458 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4126 -3.3812 -3.5338 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2567 -3.4017 -4.6985 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3254 -4.7418 -5.6398 P 0 0 1 0 0 0 0 0 0 0 0 0 -0.5827 -4.7280 -6.9067 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7841 -5.8734 -4.6111 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9091 -4.9056 -5.7749 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5580 -1.9856 -2.8688 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9798 -1.6936 -2.4239 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3398 -1.6137 -1.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6839 -1.4383 -0.7316 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5785 -0.8661 -1.7375 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3127 -1.5921 -3.0787 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9267 -1.4630 -3.4594 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8169 -3.0391 -2.9757 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3093 -4.0100 -3.5321 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9628 -3.1783 -2.2354 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5191 -2.1206 -1.4821 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9570 -0.9899 -1.2849 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7433 -2.4420 -0.9283 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3782 -1.8852 -1.8085 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3834 -4.7617 -1.7050 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 23 1 6 3 9 1 0 3 2 1 0 3 4 1 6 5 6 2 0 5 4 1 0 5 7 1 0 7 1 1 0 8 5 1 0 9 10 1 0 9 22 1 1 10 11 2 0 11 12 1 0 13 20 1 0 13 12 1 1 14 16 1 0 14 13 1 0 14 15 1 1 15 10 1 0 16 18 1 0 17 16 2 0 18 19 1 0 19 20 2 0 19 21 1 0 M END
1,026
-6.621582
0.088093
5.992102
-4.838184
-1.142878
3.695306
-41,699.324495
784
CC(=O)[C@H]1CC[C@@H]2[C@H]3CC=C4C[C@H](O)CC[C@@]4(C)[C@@H]3CC[C@@]12C
RDKit 3D 23 26 0 0 1 0 0 0 0 0999 V2000 13.4785 -7.5560 7.2982 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8932 -6.2182 6.8801 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6046 -5.2395 6.7258 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3834 -6.1627 6.6561 C 0 0 1 0 0 0 0 0 0 0 0 0 10.7677 -4.8075 7.1367 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3893 -3.9945 5.8660 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1005 -4.7392 4.7257 C 0 0 1 0 0 0 0 0 0 0 0 0 11.0014 -6.2315 5.1274 C 0 0 1 0 0 0 0 0 0 0 0 0 11.9293 -7.0333 4.1967 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5580 -6.8089 2.7172 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5315 -5.3182 2.2988 C 0 0 2 0 0 0 0 0 0 0 0 0 10.6976 -4.4432 3.2741 C 0 0 2 0 0 0 0 0 0 0 0 0 10.9032 -2.9565 2.9419 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8842 -2.6774 1.4663 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9550 -3.6054 0.5034 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1198 -5.1038 0.7996 C 0 0 1 0 0 0 0 0 0 0 0 0 12.2605 -5.6548 -0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1411 -5.2775 -1.5959 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0579 -3.7614 -1.7817 C 0 0 2 0 0 0 0 0 0 0 0 0 10.8895 -3.2000 -0.9564 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9712 -3.3852 -3.1544 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7924 -5.8319 0.4652 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5618 -6.7904 5.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 2 1 6 4 5 1 0 6 5 1 0 7 8 1 0 7 6 1 1 8 23 1 1 8 4 1 0 9 8 1 0 10 9 1 0 11 10 1 1 11 12 1 0 12 7 1 0 12 13 1 6 14 13 1 0 15 16 1 0 15 14 2 0 16 22 1 6 16 11 1 0 17 16 1 0 18 17 1 0 19 18 1 0 19 20 1 0 20 15 1 0 19 21 1 6 M END
1,027
-2.55403
-2.885762
1.050001
-6.157936
-0.351027
5.80691
-26,393.624942
786
NC[C@@H](O)CC[C@H](N)C(=O)O
RDKit 3D 11 10 0 0 1 0 0 0 0 0999 V2000 1.3763 -0.1454 -0.5487 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5941 1.1739 0.2139 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6467 2.1711 -0.3317 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3120 2.5918 -1.7787 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7393 3.6279 -2.0340 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6702 1.7384 -2.7588 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7005 3.3163 0.5769 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5651 -1.1049 -0.5908 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1982 -2.4970 -1.1476 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3299 -3.3309 -0.3253 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5781 -0.5044 -1.4262 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 0 3 7 1 1 4 3 1 0 5 4 2 0 6 4 1 0 8 1 1 0 9 8 1 0 9 10 1 0 8 11 1 6 M END
1,029
1.746335
-4.206473
2.334326
-6.454541
0.631304
7.085845
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787
C[C@H](O)CO
RDKit 3D 5 4 0 0 1 0 0 0 0 0999 V2000 0.9658 0.0649 0.1621 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4855 0.0280 0.0534 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9999 0.0188 -1.3886 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4120 0.0730 -1.4181 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0984 1.1276 0.7520 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 5 1 0 3 2 1 0 4 3 1 0 M END
1,030
-2.392835
0.954731
0.307447
-6.971557
1.64901
8.620567
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788
CCCO
RDKit 3D 4 3 0 0 0 0 0 0 0 0999 V2000 1.0330 -0.0180 -0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5633 -0.0368 -0.0903 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0949 -0.9241 -1.2169 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5163 -0.9980 -1.2460 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 M END
1,031
-0.887155
1.459598
-0.039575
-7.102171
2.100719
9.20289
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790
CCC(=O)OP(=O)(O)O
RDKit 3D 9 8 0 0 0 0 0 0 0 0999 V2000 1.0367 -0.4020 0.8314 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5413 -0.4044 0.5672 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9833 0.6926 -0.3665 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2540 1.5549 -0.8238 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3131 0.6096 -0.6418 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1948 1.6841 -1.5860 P 0 0 0 0 0 0 0 0 0 0 0 0 6.3168 1.0072 -2.2496 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1023 2.3885 -2.4886 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6147 2.7863 -0.4839 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 3 1 0 6 5 1 0 6 9 1 0 7 6 2 0 8 6 1 0 M END
1,034
-1.653252
-0.863394
3.665571
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7.436872
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793
O=c1[nH]cc([C@@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@@H]2O)c(=O)[nH]1
RDKit 3D 21 22 0 0 1 0 0 0 0 0999 V2000 0.4072 1.0786 1.6203 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4924 1.8895 1.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8819 1.8327 1.4485 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7930 2.5492 1.0285 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1474 0.8769 2.4343 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2476 0.0348 3.0781 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5564 -0.7567 3.9472 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0533 0.2017 2.6158 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0898 2.7729 -0.1532 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5335 4.2812 -0.0643 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7852 5.0245 -0.3677 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8004 4.0551 0.2437 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3456 2.7898 -0.2788 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2463 4.2629 -0.1403 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0290 3.2917 0.5924 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5859 3.0686 0.3162 P 0 0 0 0 0 0 0 0 0 0 0 0 6.1912 2.0066 1.1407 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7330 2.8301 -1.2851 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1482 4.5737 0.4728 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0044 5.2000 -1.7608 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9678 4.6804 1.2168 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 2 3 1 0 2 1 2 0 3 5 1 0 4 3 2 0 5 6 1 0 6 7 2 0 8 6 1 0 9 10 1 0 9 2 1 1 10 21 1 1 11 10 1 0 11 12 1 0 13 9 1 0 13 12 1 0 12 14 1 6 14 15 1 0 16 19 1 0 16 15 1 0 16 17 2 0 18 16 1 0 11 20 1 6 M END
1,042
2.021979
-0.67502
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-1.412271
5.412344
-40,238.566785
795
c1ncc2[nH]cnc2n1
RDKit 3D 9 10 0 0 0 0 0 0 0 0999 V2000 0.9679 1.4111 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2534 0.7469 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2535 -0.6713 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8747 -1.3889 -0.0012 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9843 -0.6498 -0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0945 0.6956 -0.0086 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5493 -1.1568 0.0026 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2960 -0.0811 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5885 1.1000 -0.0005 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 9 1 0 3 7 1 0 4 3 2 0 5 4 1 0 6 1 1 0 6 5 2 0 8 7 2 0 9 8 1 0 M END
1,044
-3.252572
4.670818
0.000184
-6.840942
-1.376896
5.464046
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796
NCCCCN
RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 1.2516 -0.0866 -0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7785 -0.1797 1.4396 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0654 -1.5273 2.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3797 -2.6259 1.4172 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7678 0.0753 -0.1857 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2413 1.3162 0.4444 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 3 1 0 5 1 1 0 5 6 1 0 M END
1,045
0.050738
-0.041403
0.014765
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2.149699
8.288588
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798
O=C(O)c1cnccn1
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 -1.3104 -0.0684 0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6538 1.1625 0.1417 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6786 1.2381 0.1218 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3468 0.0822 0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6857 -1.1457 -0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6490 -1.2253 -0.0743 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8518 0.1690 -0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5629 -0.8032 -0.1213 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3242 1.4214 0.0856 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 4 1 0 7 9 1 0 8 7 2 0 M END
1,047
-4.284288
2.100847
0.277035
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4.957914
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799
c1cn[nH]c1
RDKit 3D 5 5 0 0 0 0 0 0 0 0999 V2000 -1.1926 0.0195 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3665 1.1267 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9053 0.6480 0.0060 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9701 -0.7011 0.0071 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3071 -1.0825 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 3 4 1 0 5 4 2 0 M END
1,048
-0.443832
2.24305
-0.005692
-6.62053
0.655794
7.276324
-6,155.177068
800
c1ccncc1
RDKit 3D 6 6 0 0 0 0 0 0 0 0999 V2000 -1.4112 -0.0767 -0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7624 1.1573 0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6333 1.1734 0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3905 0.0691 0.0603 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7523 -1.1079 0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6373 -1.2365 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 1 2 1 0 2 3 2 0 3 4 1 0 5 4 2 0 6 5 1 0 M END
1,049
-2.187843
-0.113623
-0.061347
-6.873596
-0.609535
6.264061
-6,756.178004
801
Cc1ncc(CO)c(C=O)c1O
RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 1.0065 -0.0561 -0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5098 -0.0584 -0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1552 1.0998 0.0092 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5023 1.1090 0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2910 -0.0295 -0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6278 -1.2824 -0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -1.2909 -0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 -2.4197 -0.1652 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3508 -2.5553 -0.1409 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7899 -3.6522 -0.2197 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7940 0.0980 -0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3439 -0.5970 1.0725 O 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 4 2 0 6 5 1 0 7 6 2 0 7 2 1 0 8 7 1 0 9 6 1 0 10 9 2 0 11 5 1 0 11 12 1 0 M END
1,050
3.151233
1.160246
-0.895857
-6.402839
-2.253103
4.149736
-16,073.070427
802
Cc1ncc(COP(=O)(O)O)c(C=O)c1O
RDKit 3D 16 16 0 0 0 0 0 0 0 0999 V2000 0.5083 -0.2689 -0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0100 -0.2837 0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6617 0.8679 0.1278 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0081 0.8675 0.1894 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7863 -0.2775 0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1180 -1.5250 0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7080 -1.5231 -0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9810 -2.6437 -0.1089 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8341 -2.8004 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2716 -3.8954 -0.0820 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2848 -0.1651 0.2069 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7521 -0.8007 1.4302 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3523 -0.9310 1.6504 P 0 0 0 0 0 0 0 0 0 0 0 0 9.1353 0.2088 1.1431 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4098 -1.2941 3.2223 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7691 -2.3504 1.0105 O 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 4 2 0 5 11 1 0 6 5 1 0 7 2 1 0 7 6 2 0 8 7 1 0 9 6 1 0 10 9 2 0 11 12 1 0 12 13 1 0 13 15 1 0 14 13 2 0 16 13 1 0 M END
1,051
-1.023384
-0.719195
1.512207
-6.699443
-2.579639
4.119804
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804
Cc1ncc(COP(=O)(O)O)c(CN)c1O
RDKit 3D 16 16 0 0 0 0 0 0 0 0999 V2000 0.8784 0.0595 -0.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3775 0.0661 -0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0164 1.2360 -0.1759 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3484 1.2459 -0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1273 0.1018 0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4763 -1.1447 0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0745 -1.1494 0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3473 -2.2902 0.1714 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2208 -2.4610 0.2999 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5488 -3.3458 1.2805 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6198 0.2410 0.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0632 -0.1767 1.5397 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6134 -0.2433 1.9168 P 0 0 0 0 0 0 0 0 0 0 0 0 8.8793 -0.6398 3.3118 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1783 -1.1961 0.7382 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2458 1.1923 1.4898 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 7 2 0 3 2 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 11 1 0 6 9 1 0 7 8 1 0 7 6 1 0 9 10 1 0 11 12 1 0 12 13 1 0 13 14 2 0 15 13 1 0 16 13 1 0 M END
1,053
3.752366
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808
Oc1cccc(O)c1O
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 -1.1953 -0.6937 0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0051 -1.4092 0.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2110 -0.7108 0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2182 0.6819 -0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0124 1.3893 -0.0974 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2002 0.6982 -0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0250 2.7505 -0.1811 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3840 1.4093 -0.1273 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4612 -1.2929 0.0454 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 9 1 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 4 1 0 M END
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[O][P@@](=O)(O)OP(=O)(O)O
RDKit 3D 9 8 0 0 0 0 0 0 0 0999 V2000 2.0186 1.0024 0.2074 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0617 -0.1450 0.6457 P 0 0 0 0 0 0 0 0 0 0 0 0 2.9122 -0.5846 2.0476 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9430 -1.3452 -0.4263 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5052 0.5243 0.2867 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7508 1.0635 -1.3008 P 0 0 1 0 0 0 0 0 0 0 0 0 3.7972 2.2083 -1.5038 O 0 0 0 0 0 1 0 0 0 0 0 0 6.2807 1.6265 -1.1661 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7346 -0.1844 -2.1553 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 4 2 1 0 5 2 1 0 6 9 2 0 6 8 1 0 6 5 1 0 7 6 1 0 M RAD 1 7 2 M END
1,058
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812
[O]P([O])([O])=O
RDKit 3D 5 4 0 0 0 0 0 0 0 0999 V2000 1.3697 -0.1016 -0.5415 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6754 0.1311 0.3519 P 0 0 0 0 0 0 0 0 0 0 0 0 2.6754 1.6273 0.9164 O 0 0 0 0 0 1 0 0 0 0 0 0 2.6754 -0.8998 1.5745 O 0 0 0 0 0 1 0 0 0 0 0 0 3.9811 -0.1016 -0.5415 O 0 0 0 0 0 1 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 5 2 1 0 M RAD 3 3 2 4 2 5 2 M END
1,061
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813
COc1c(O)c(C)c(C/C=C(\C)CCC=C(C)C)c(O)c1OC
RDKit 3D 23 23 0 0 0 0 0 0 0 0999 V2000 2.7571 0.4543 -2.5319 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3150 -0.2244 -1.2982 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3697 0.4101 -0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8916 -0.3025 1.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3725 -1.6097 0.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3291 -2.2394 -0.3478 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7865 -1.5413 -1.4367 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7593 -2.2165 -2.6356 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7697 -3.5371 -0.4718 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0163 -3.6837 -1.1591 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9288 -2.1900 2.0233 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2522 -3.3575 2.5168 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9664 0.2840 2.2844 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8643 1.8246 0.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3686 1.8886 0.4292 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 2.2610 1.5389 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3824 2.7056 2.8193 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8052 2.2571 1.5595 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4151 1.0608 2.3352 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9194 1.0726 2.3008 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7894 1.1827 3.3169 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4122 1.2996 4.7734 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2783 1.1951 3.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 14 1 0 3 4 1 0 4 13 1 0 5 4 2 0 5 11 1 0 6 5 1 0 7 2 1 0 7 6 2 0 8 7 1 0 9 6 1 0 10 9 1 0 11 12 1 0 14 15 1 0 15 16 2 0 16 18 1 0 16 17 1 0 18 19 1 0 20 19 1 0 20 21 2 0 21 22 1 0 23 21 1 0 M END
1,062
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O=C(O)[C@]1(O)C[C@@H](O)[C@@H](O)[C@H](O)C1
RDKit 3D 13 13 0 0 1 0 0 0 0 0999 V2000 0.7558 1.2462 -0.2248 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7221 1.2761 0.1655 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4577 0.0338 -0.3515 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8018 -1.2688 0.1356 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6965 -1.3001 -0.1948 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4426 -0.0331 0.2708 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8987 -0.1087 -0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1968 0.1164 -1.3914 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7977 -0.4899 0.6816 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4543 -0.0871 1.7311 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0648 -1.4369 1.5340 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8217 0.0875 0.0488 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3020 2.4545 -0.3634 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 6 1 0 3 12 1 1 3 4 1 0 3 2 1 0 4 11 1 1 5 4 1 0 5 6 1 0 6 7 1 0 6 10 1 1 7 9 1 0 8 7 2 0 2 13 1 6 M END
1,064
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816
C=C[C@H]1CN2CC[C@@H]1C[C@H]2[C@@H](O)c1ccnc2ccc(OC)cc12
RDKit 3D 24 27 0 0 1 0 0 0 0 0999 V2000 -0.6154 1.4210 3.1571 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7478 1.0352 3.2343 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7100 1.9565 2.9291 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0206 1.5369 3.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1069 2.4022 2.8025 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4883 2.0446 2.9409 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4320 3.0154 2.6785 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0328 4.3038 2.2549 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7789 4.6701 2.0898 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8179 3.7416 2.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4650 4.1352 2.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4271 3.2726 2.4835 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 0.6561 3.3400 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4295 -0.1586 2.1059 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3405 -0.5400 1.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5479 -2.0175 0.6686 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0131 -2.2203 0.2296 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9371 -1.9042 1.4472 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1546 -1.3685 2.5791 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2237 -2.4171 3.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2311 -2.8842 1.9200 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3016 -4.3660 1.6694 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2582 -5.1969 1.6948 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0563 0.7749 4.2323 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 4 2 0 3 2 1 0 5 6 2 0 5 4 1 0 6 13 1 0 7 6 1 0 8 7 2 0 9 8 1 0 9 10 2 0 10 5 1 0 11 10 1 0 11 12 2 0 12 3 1 0 13 24 1 1 14 19 1 0 14 13 1 0 14 15 1 1 16 15 1 1 16 21 1 0 17 16 1 0 17 18 1 0 19 18 1 0 19 20 1 0 21 20 1 0 22 23 2 0 21 22 1 6 M END
1,065
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817
O=C(O)c1cccnc1C(=O)O
RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 -1.1075 -0.6068 0.1976 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0620 -1.3498 0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2969 -0.6949 0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2878 0.7056 0.1032 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1621 1.4209 0.2418 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0079 0.7809 0.3024 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5442 1.5332 -0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6165 1.0553 -0.3574 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3467 2.8470 0.1063 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5434 -1.5270 -0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7676 -2.2567 -1.0198 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3103 -1.4526 1.0225 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 1 1 0 3 2 2 0 3 4 1 0 4 5 2 0 5 6 1 0 7 4 1 0 7 9 1 0 8 7 2 0 10 3 1 0 10 12 1 0 11 10 2 0 M END
1,066
-4.828802
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818
CSC
RDKit 3D 3 2 0 0 0 0 0 0 0 0999 V2000 0.9880 -0.0857 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8072 -0.0099 -0.1302 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2650 -0.8593 1.4202 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 M END
1,068
-0.994383
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820
CC1=C(/C=C/C(C)=C\C=C\C(C)=C/CO)C(C)(C)CCC1
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 0.2150 -0.3642 0.9456 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6805 -0.5511 0.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4217 0.3016 -0.1279 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8740 -0.0197 -0.5577 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2383 -1.4877 -0.2357 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7652 -1.9224 1.1485 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2414 -1.8337 1.2064 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8462 0.9401 0.1698 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0553 0.1750 -2.0825 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8996 1.6030 -0.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2547 2.5039 0.1892 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7292 3.7897 -0.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1268 4.6650 0.6137 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0762 4.5177 2.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7148 5.4456 2.7927 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9488 5.3549 4.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5908 6.3186 4.9334 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1972 7.6023 4.4433 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5317 7.7669 4.9318 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4400 4.1262 4.9532 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8491 4.1572 -1.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 7 1 0 3 2 2 0 4 5 1 0 4 3 1 0 4 8 1 0 5 6 1 0 6 7 1 0 9 4 1 0 10 3 1 0 10 11 2 0 12 11 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 16 20 1 0 18 19 1 0 18 17 1 0 21 12 1 0 M END
1,071
0.94898
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O=P(O)(O)OC[C@@H]1O[C@@H](OP(=O)(O)O)[C@@H](O)[C@@H]1O
RDKit 3D 18 18 0 0 1 0 0 0 0 0999 V2000 0.9580 -1.2779 0.2975 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2668 -2.6168 0.0950 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0252 -3.6114 -0.8327 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2956 -4.8365 0.0760 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3153 -4.6249 1.2366 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1966 -3.2456 1.4001 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9396 -5.2102 0.8019 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2164 -5.0322 1.7797 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.9361 -5.1333 3.2262 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9350 -3.6499 1.3320 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1533 -6.1299 1.0773 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2142 -6.0955 -0.5359 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2720 -3.1323 -1.3068 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9838 -0.6115 -0.9927 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4904 0.9257 -1.1027 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.7873 1.2682 -0.4544 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.7928 -0.5598 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5596 1.1018 -2.7061 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 6 1 0 3 4 1 0 3 2 1 0 4 5 1 0 5 6 1 0 5 7 1 6 7 8 1 0 8 9 2 0 10 8 1 0 11 8 1 0 4 12 1 6 3 13 1 1 14 1 1 0 15 14 1 0 15 17 1 0 15 16 2 0 18 15 1 0 M END
1,073
-0.50848
1.811094
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7.559323
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CC(=O)S[C@H](CCS)CCCCC(N)=O
RDKit 3D 15 14 0 0 1 0 0 0 0 0999 V2000 1.8779 0.9844 1.9188 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2874 0.9569 1.3619 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2179 0.4128 1.9136 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4302 1.8051 -0.2328 S 0 0 0 0 0 0 0 0 0 0 0 0 5.2059 1.4556 -0.6524 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3117 0.8554 -2.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9260 1.7834 -3.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9928 1.0714 -4.5855 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6579 1.9927 -5.7643 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8699 1.2975 -7.1091 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7956 0.5247 -7.3112 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9513 1.6006 -8.0784 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0968 2.6962 -0.4506 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2070 3.1511 1.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2527 4.6499 1.2380 S 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 13 1 6 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 2 0 12 10 1 0 13 14 1 0 14 15 1 0 M END
1,076
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0.897069
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C[S@@H](CCC(=O)C(=O)O)C[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1O
RDKit 3D 27 29 0 0 1 0 0 0 0 0999 V2000 3.5377 3.5303 3.8483 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5320 2.7683 5.1792 S 0 0 1 0 0 0 0 0 0 0 0 0 3.7725 1.0979 5.3302 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3965 0.2954 6.4693 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6162 -0.9894 6.6922 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5919 -1.2696 6.1030 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2087 -1.9509 7.7439 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2376 -1.6877 8.3159 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4840 -3.0502 7.9313 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1985 2.4563 4.4525 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2709 1.9457 2.9943 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6540 3.0471 1.9853 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1892 2.9398 1.9444 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4428 1.4290 2.1612 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3153 0.9742 2.9308 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5927 0.6698 0.9429 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6852 0.4014 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1544 -0.4031 -1.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4371 -0.7077 -0.5704 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7321 -0.0699 0.6328 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8618 -0.1421 1.3373 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7509 -0.9462 0.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6226 -1.6189 -0.4152 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4677 -1.5205 -1.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3413 -2.1941 -2.2608 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7765 3.5320 0.8211 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1831 4.3147 2.4098 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 1 0 5 7 1 0 6 5 2 0 7 9 1 0 7 8 2 0 10 2 1 0 11 10 1 1 12 27 1 1 12 11 1 0 13 12 1 0 13 14 1 0 14 15 1 0 15 11 1 0 14 16 1 6 17 16 1 0 18 19 1 0 18 17 2 0 19 20 2 0 20 16 1 0 20 21 1 0 22 21 2 0 23 22 1 0 24 19 1 0 24 23 2 0 25 24 1 0 13 26 1 6 M END
1,077
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827
C[S@@H](CC[C@H](N)C(=O)O)C[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1O
RDKit 3D 27 29 0 0 1 0 0 0 0 0999 V2000 5.8563 3.7340 1.1514 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0426 2.2816 0.4077 S 0 0 1 0 0 0 0 0 0 0 0 0 4.3503 2.9297 -1.1863 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2395 3.9863 -1.1126 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8742 3.5451 -0.5328 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8763 3.6264 1.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8930 3.4784 1.6612 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6944 3.8584 1.5518 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7039 4.2804 -1.0183 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4685 1.3354 -0.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1499 0.4945 0.7975 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2822 -0.3812 0.2192 C 0 0 2 0 0 0 0 0 0 0 0 0 9.5427 0.4553 0.5091 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1882 1.2030 1.8158 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7592 1.3484 1.7777 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6267 0.5431 3.0238 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2822 -0.6982 3.5651 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8181 -0.9263 4.7338 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5512 0.2175 5.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4426 1.1475 3.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0014 2.3576 3.9095 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7307 2.6090 5.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9374 1.8239 6.0711 N 0 0 0 0 0 0 0 0 0 0 0 0 11.3555 0.6091 6.1052 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5557 -0.1782 7.1795 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7413 -0.2688 0.5004 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0562 -0.6322 -1.1513 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 4 5 1 0 5 6 1 0 6 8 1 0 6 7 2 0 5 9 1 6 10 2 1 0 11 10 1 6 11 15 1 0 12 13 1 0 12 11 1 0 13 14 1 0 14 16 1 1 15 14 1 0 16 17 1 0 16 20 1 0 17 18 2 0 18 19 1 0 19 24 2 0 20 19 1 0 21 20 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 13 26 1 1 12 27 1 6 M END
1,079
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N[C@@H](CSCC(=O)O)C(=O)O
RDKit 3D 11 10 0 0 1 0 0 0 0 0999 V2000 0.6222 0.5017 -0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6229 0.9365 1.3495 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5302 -0.0350 2.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2639 -1.1951 2.3201 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7223 0.4890 2.5391 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9320 2.3460 1.4551 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2290 0.7472 -1.0039 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1136 -0.8571 -0.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6026 -0.6017 -0.4533 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4299 -0.7363 -1.3205 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9514 -0.1990 0.7862 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 6 1 6 2 3 1 0 3 4 2 0 3 5 1 0 7 8 1 0 7 1 1 0 8 9 1 0 9 11 1 0 10 9 2 0 M END
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C[C@@](O)(CC(=O)O)C(=O)O
RDKit 3D 10 9 0 0 1 0 0 0 0 0999 V2000 0.9967 -0.1742 -0.1947 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5173 0.0352 -0.1150 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2510 -1.1483 0.5658 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7504 -2.5671 0.2469 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4125 -3.3244 1.1271 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7216 -2.9300 -1.0431 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0580 0.2893 -1.5363 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2656 -0.6080 -2.3327 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2560 1.5643 -1.8564 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8197 1.2495 0.5974 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 7 1 0 2 3 1 0 2 10 1 0 4 3 1 0 4 5 2 0 6 4 1 0 8 7 2 0 9 7 1 0 M END
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6.424608
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C[C@H](O)C(=O)SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O
RDKit 3D 25 24 0 0 1 0 0 0 0 0999 V2000 3.5335 -6.2229 2.3165 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7501 -5.2575 1.1379 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8659 -3.8195 1.6634 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9531 -3.3244 1.8824 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3032 -2.9872 1.9435 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8779 -1.4230 2.7089 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7330 -1.3772 4.2483 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2950 -1.6482 4.7247 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0068 -2.6696 5.3397 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3832 -0.6948 4.3948 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0051 -0.8000 4.8027 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6451 0.5248 5.1776 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7461 0.6236 5.6603 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8612 1.5904 4.8758 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5898 -2.3347 4.9080 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9072 -2.0824 5.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4439 -1.0422 4.7402 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6736 -3.1481 5.9031 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0085 -2.7427 7.3565 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6959 -1.3724 7.4914 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0903 -1.0972 8.9565 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4622 -1.5064 9.9061 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1786 -0.3206 9.0735 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8582 -1.1263 6.6231 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9177 -5.5764 0.4123 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 1 3 4 2 0 3 5 1 0 5 6 1 0 7 6 1 6 7 8 1 0 7 15 1 0 8 9 2 0 10 8 1 0 10 11 1 0 11 12 1 0 12 13 2 0 14 12 1 0 15 16 1 0 16 18 1 0 17 16 2 0 18 19 1 0 19 20 1 0 20 21 1 0 21 23 1 0 21 22 2 0 20 24 1 6 25 2 1 0 M END
1,083
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1.134372
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832
[O]S(=O)(=O)[S]
RDKit 3D 5 4 0 0 0 0 0 0 0 0999 V2000 1.1531 0.1355 -0.0671 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6613 0.1747 -0.0534 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1823 0.4244 1.3404 O 0 0 0 0 0 1 0 0 0 0 0 0 3.3765 -1.7402 -0.6915 S 0 0 0 0 0 1 0 0 0 0 0 0 3.1832 1.2106 -1.0184 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 4 2 1 0 5 2 2 0 M RAD 2 3 2 4 2 M END
1,084
-0.500142
1.338628
0.446454
4.609609
10.285904
5.676295
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CNCC(=O)O
RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 2.7115 0.7388 0.9496 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8074 -0.1593 0.5758 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3962 -1.3563 -0.1632 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5629 -1.9072 -0.9988 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5818 -3.0248 -1.4536 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5415 -1.0075 -1.1992 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 2 0 6 4 1 0 M END
1,088
-2.45219
3.375625
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O=C(O)C1=C[C@H](O)[C@H](O)[C@@H](O)C1
RDKit 3D 12 12 0 0 1 0 0 0 0 0999 V2000 -1.0173 1.0442 0.1032 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4300 1.3965 -0.2602 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4098 0.3968 0.3670 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1296 -1.0312 -0.1243 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3468 -1.3529 -0.1096 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3172 -0.4319 -0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7731 -0.7876 -0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6257 -0.0063 -0.4161 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1201 -2.0486 0.3118 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8669 -1.9742 0.6410 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2535 0.3660 1.7917 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6785 1.3313 -1.6626 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 3 11 1 1 4 5 1 0 4 3 1 0 4 10 1 1 5 6 2 0 6 1 1 0 7 6 1 0 7 9 1 0 8 7 2 0 2 12 1 6 M END
1,094
3.287587
2.201768
1.734979
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5.983784
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841
[O]S([O])=O
RDKit 3D 4 3 0 0 0 0 0 0 0 0999 V2000 1.1781 0.0027 0.0142 O 0 0 0 0 0 1 0 0 0 0 0 0 2.4876 -0.4063 -0.1682 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1492 -1.0804 0.8433 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1353 -0.1416 -1.3622 O 0 0 0 0 0 1 0 0 0 0 0 0 2 1 1 0 2 3 2 0 4 2 1 0 M RAD 2 1 2 4 2 M END
1,099
0.00114
0.004498
0.002332
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11.213812
1.518395
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843
O=C(CO)[C@@H](O)[C@@H](O)[C@@H](O)CO
RDKit 3D 12 11 0 0 1 0 0 0 0 0999 V2000 0.2152 0.2003 0.3456 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3666 0.2820 -1.1685 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4388 -1.1023 -1.8200 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3146 -1.0665 -3.3541 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3922 -0.1980 -4.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5275 -0.1130 -3.5483 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0558 0.5153 -5.2977 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1675 1.1521 -5.8610 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4798 -2.3796 -3.8803 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6394 -1.7899 -1.4630 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7482 0.9624 -1.7337 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0741 1.5521 0.7909 O 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 2 1 1 0 3 10 1 6 3 2 1 0 4 3 1 0 5 6 2 0 5 4 1 0 7 5 1 0 8 7 1 0 4 9 1 6 2 11 1 6 M END
1,101
-1.330827
0.360861
3.744327
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5.820515
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846
CCCCCCCCCCCCC/C=C/[C@H](O)[C@H](N)CO
RDKit 3D 21 20 0 0 1 0 0 0 0 0999 V2000 0.9158 -13.6667 2.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5282 -12.2633 2.0727 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0621 -12.2728 2.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6831 -10.8719 2.1673 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2165 -10.8775 2.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8284 -9.4729 2.3012 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3614 -9.4782 2.3904 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0012 -8.0896 2.5636 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8602 -7.1624 1.3467 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4966 -5.7729 1.5297 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0314 -5.7754 1.5999 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6640 -4.3760 1.6983 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3395 -3.5782 2.9828 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7707 -4.2583 4.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7098 -3.7953 5.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1632 -4.4766 6.3458 C 0 0 1 0 0 0 0 0 0 0 0 0 11.9398 -3.6143 7.6181 C 0 0 1 0 0 0 0 0 0 0 0 0 10.4696 -3.1945 7.7689 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2045 -2.6755 9.0782 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3001 -4.4530 8.7727 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5136 -5.7245 6.5065 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 9 10 1 0 9 8 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 21 1 1 16 17 1 0 17 18 1 0 17 20 1 1 18 19 1 0 M END
1,104
0.815992
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847
CC(C)=CCC/C(C)=C\CC/C(C)=C\CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
RDKit 3D 30 29 0 0 0 0 0 0 0 0999 V2000 -7.9024 0.7480 -5.2599 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8455 1.4377 -4.4317 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0947 0.8409 -3.4927 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1109 -0.5920 -3.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4778 -0.7196 -1.5303 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4701 -2.1512 -1.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4349 -2.7231 -0.3926 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1079 -2.1141 -0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8764 -2.8772 -0.5893 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7460 -2.8547 -2.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1271 -1.8737 -2.7813 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4340 -0.6580 -2.2268 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0237 -0.5049 -2.7384 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1091 -0.1973 -4.2098 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6779 -0.9103 -5.1962 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3868 -2.2298 -4.9994 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6401 -0.3956 -6.6228 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3491 -1.1604 -7.5417 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3388 -0.6274 -8.9509 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3389 -0.0407 -9.6277 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7303 0.1719 -9.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1812 0.4773 -11.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1939 0.3098 -11.7186 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1795 0.7854 -13.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8863 1.7753 -13.7144 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8922 2.6414 -12.9956 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7166 2.1025 -15.1798 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3664 -4.0227 -2.8333 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7344 -2.9349 -1.3007 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6684 2.9054 -4.7438 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 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 9 8 1 0 10 9 1 0 11 12 1 0 11 10 2 0 13 12 1 0 14 13 1 0 15 16 1 0 15 14 2 0 17 15 1 0 18 17 1 0 19 18 1 0 20 21 1 0 20 19 2 0 22 20 1 0 23 22 1 0 24 23 1 0 25 24 2 0 25 26 1 0 27 25 1 0 28 10 1 0 29 6 1 0 30 2 1 0 M END
1,105
-0.116748
0.218
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6.514406
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850
O=C(O)CCC(=O)O
RDKit 3D 8 7 0 0 0 0 0 0 0 0999 V2000 1.3559 0.0159 -0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7087 1.3716 0.2545 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8621 2.4499 -0.8267 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0851 2.8941 -1.4315 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1138 2.8765 -1.0688 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8647 -0.0217 0.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5629 0.9599 0.2594 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4381 -1.2413 0.1097 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 4 3 2 0 5 3 1 0 6 8 1 0 6 7 2 0 M END
1,110
-0.655506
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851
O=CCCC(=O)O
RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 0.9074 -0.1571 0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3757 1.0235 0.8397 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1473 1.1941 0.8132 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6869 2.1469 0.3033 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8618 0.2126 1.3973 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7527 -1.5205 0.6292 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0643 -1.7705 1.6022 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 5 1 0 4 3 2 0 6 7 2 0 M END
1,112
4.910095
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854
O=P(O)(O)OC[C@@H]1O[C@@](CO)(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O
RDKit 3D 27 28 0 0 1 0 0 0 0 0999 V2000 -4.9799 4.7569 -1.7077 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4668 4.7801 -1.9806 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6840 5.7468 -1.0709 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3435 5.1607 0.3139 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7755 3.7417 0.2014 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7273 2.8887 -0.6385 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8389 3.4814 -1.9411 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1399 1.6260 -0.8102 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9723 0.4964 -1.0974 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1991 -0.7587 -0.5640 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3164 -1.6073 0.0675 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2396 -0.5005 0.6176 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1988 0.5377 -0.3960 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6701 -0.9404 0.8217 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3966 0.1494 1.4310 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9752 0.0954 1.6547 P 0 0 0 0 0 0 0 0 0 0 0 0 -8.5324 1.2754 2.3392 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4831 -0.2415 0.1573 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2790 -1.3086 2.4213 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9535 -2.4747 -0.8470 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2871 -0.4158 0.4566 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2986 0.4726 -2.5998 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2265 -0.5695 -2.9106 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4701 3.7910 -0.3768 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4279 6.0305 0.9692 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4416 6.9465 -0.9229 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3333 4.7950 -0.3328 O 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 2 7 1 0 2 1 1 1 2 3 1 0 3 26 1 1 3 4 1 0 4 25 1 6 5 4 1 0 6 5 1 0 7 6 1 0 6 8 1 6 9 22 1 6 9 8 1 0 9 10 1 0 9 13 1 0 10 11 1 0 10 21 1 1 11 12 1 0 12 14 1 6 13 12 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 19 1 0 18 16 1 0 11 20 1 6 23 22 1 0 5 24 1 6 M END
1,116
-0.200449
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856
O=S(=O)(O)O
RDKit 3D 5 4 0 0 0 0 0 0 0 0999 V2000 1.1739 -0.0807 0.5358 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7757 -0.1124 0.2449 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3938 0.4913 1.4048 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1202 -1.4118 -0.2888 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9017 0.9224 -1.0059 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 2 0 4 2 2 0 5 2 1 0 M END
1,118
-2.173607
1.573823
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0.076192
9.181121
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858
O=C[C@H](O)C(=O)O
RDKit 3D 7 6 0 0 1 0 0 0 0 0999 V2000 1.0666 -0.1072 -0.6373 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0491 0.0710 -1.8370 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3944 -0.1278 0.1086 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5058 -1.4581 0.8896 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6970 -1.7700 1.7280 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5529 -2.2041 0.5264 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4640 0.0299 -0.7938 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 2 1 2 0 3 4 1 0 4 5 2 0 6 4 1 0 3 7 1 6 M END
1,122
0.401941
1.981578
-1.268183
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5.815073
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859
NCCS(=O)(=O)O
RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 0.6698 -0.2537 0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2514 1.1871 0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1329 -0.3165 0.0151 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6449 2.9018 0.9342 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0888 1.3514 -0.9796 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0833 0.4536 1.3976 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5453 1.3493 0.3813 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 7 1 0 3 1 1 0 5 7 2 0 7 4 1 0 7 6 2 0 M END
1,123
2.781754
0.671326
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0.832668
7.801504
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