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
4,381
O=C(O)C(O)(O)C(O)(O)C(=O)O
RDKit 3D 12 11 0 0 0 0 0 0 0 0999 V2000 0.8606 0.2097 0.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0081 0.6187 1.0080 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4642 -0.8612 -0.8073 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9021 -0.4934 -2.2562 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3647 -0.9377 -2.5239 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2932 -0.4837 -1.8826 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5363 -1.8073 -3.5113 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0924 -1.1580 -3.1886 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7794 0.9003 -2.3453 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0713 -2.0985 -0.5251 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9273 -0.9679 -0.7960 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1274 0.5567 0.3588 O 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 1 2 2 0 3 11 1 0 3 10 1 0 3 1 1 0 4 3 1 0 5 4 1 0 5 6 2 0 7 5 1 0 8 4 1 0 9 4 1 0 M END
6,439
-2.651796
-1.685525
-2.823125
-7.722591
-1.001379
6.721212
-20,621.403172
4,383
OCC(F)(F)C(F)F
RDKit 3D 8 7 0 0 0 0 0 0 0 0999 V2000 1.2461 0.3254 0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8489 -0.2367 -1.3391 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7890 0.7824 -2.4787 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1345 1.7370 -2.1789 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0072 1.3805 -2.5927 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7015 -1.2267 -1.7272 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4049 -0.7979 -1.2320 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1549 -0.6564 1.0276 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 2 7 1 0 2 1 1 0 3 4 1 0 3 2 1 0 5 3 1 0 6 2 1 0 M END
6,441
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0.436772
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1.515674
9.379764
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4,384
CC(C)(CO)[N+](=O)[O-]
RDKit 3D 8 7 0 0 0 0 0 0 0 0999 V2000 0.9786 -0.0045 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5096 0.0108 0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0603 0.8682 1.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0703 -1.4242 0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4726 -1.5035 0.1849 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9770 0.6964 -1.2754 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8312 0.1301 -1.9640 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4854 1.7826 -1.5499 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 4 1 0 2 3 1 0 4 5 1 0 6 2 1 0 7 6 1 0 8 6 2 0 M CHG 2 6 1 7 -1 M END
6,442
-1.982962
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1.772921
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5.488536
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4,386
COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@H](C2)N(C)CC[C@@]314
RDKit 3D 23 27 0 0 1 0 0 0 0 0999 V2000 3.6606 0.3424 -1.1499 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4203 0.8633 0.1862 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0087 1.1846 0.4149 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7689 1.5874 1.8733 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7976 2.6636 2.3278 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5476 3.1872 3.7488 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4955 1.9740 4.6444 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5917 1.6151 5.3650 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8393 1.1968 4.5047 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3873 0.9255 3.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2143 2.1484 2.1315 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3390 1.9375 0.5895 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1714 3.3143 -0.1799 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1026 4.2561 0.3697 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5469 3.9213 1.5866 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6996 4.7007 2.3537 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2698 5.9304 1.8461 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7753 6.2902 0.5766 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6850 5.4939 -0.1405 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4257 6.6833 2.6064 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0117 7.9382 2.0927 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4478 4.1270 3.5996 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1161 3.1882 2.5378 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 12 1 0 3 4 1 0 5 4 1 6 5 15 1 0 5 6 1 0 6 7 1 0 7 8 2 0 9 7 1 0 10 9 1 0 11 5 1 0 11 23 1 1 11 10 1 0 12 11 1 0 13 14 1 0 12 13 1 6 14 15 2 0 15 16 1 0 16 22 1 0 17 16 2 0 17 20 1 0 18 17 1 0 19 14 1 0 19 18 2 0 21 20 1 0 6 22 1 6 M END
6,445
3.494383
0.011203
-4.095074
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5.137509
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4,387
C[C@]1(O)CC[C@H]2[C@@H]3CC[C]4[CH]C(=O)CC[C@@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
RDKit 3D 24 27 0 0 1 0 0 0 0 0999 V2000 1.0468 0.0879 -0.4861 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5650 -0.0607 -0.2564 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3205 0.0497 -1.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4581 1.4920 -2.2705 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9554 2.5367 -1.1934 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0311 3.0817 -1.2360 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9256 2.3407 -0.1150 C 0 0 0 0 0 3 0 0 0 0 0 0 3.2528 1.1301 0.4302 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6459 0.8978 0.9882 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7547 -0.3995 1.7888 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2985 -1.6107 0.9619 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8280 -1.4108 0.5061 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1770 -2.6733 -0.1505 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4670 -3.9749 0.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9509 -4.1740 0.9804 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4250 -2.9206 1.7541 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8030 -3.3273 2.3109 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6475 -4.8443 2.6194 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2766 -5.3094 2.0115 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2227 -5.4942 3.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3866 -6.5443 1.2918 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8019 -4.4372 -0.2887 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4495 -2.7799 -1.5472 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0790 -1.2797 1.7166 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 8 1 0 2 12 1 0 3 2 1 0 4 3 1 0 4 5 1 0 5 7 1 0 6 5 2 0 8 7 1 0 8 9 1 0 9 10 1 0 11 16 1 0 11 10 1 1 12 11 1 0 12 24 1 1 13 12 1 0 13 14 1 0 14 15 1 0 15 22 1 6 15 16 1 0 15 19 1 0 16 17 1 6 17 18 1 0 19 21 1 0 19 18 1 0 19 20 1 1 13 23 1 6 M RAD 2 7 2 8 2 M END
6,446
-0.013162
-4.665906
1.307069
-5.796025
-1.210907
4.585118
-30,068.176732
4,389
CCOc1ccc2c3c1O[C@H]1[C@H](O)C=C[C@@H]4[C@@H](C2)N(C)CC[C@@]341
RDKit 3D 23 27 0 0 1 0 0 0 0 0999 V2000 10.3063 -0.0302 -2.9982 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3909 -0.6498 -4.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0027 -0.3695 -3.7905 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5585 0.9053 -4.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8158 1.6496 -5.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2763 2.9186 -5.3202 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3178 3.4564 -4.4751 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5373 4.6814 -4.9416 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7529 5.0967 -6.4537 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2452 3.8804 -7.2701 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6225 3.4822 -6.6609 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5687 4.7286 -6.5774 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9483 5.9934 -7.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6567 6.2657 -6.5491 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0266 7.4658 -7.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2768 2.2620 -7.3517 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4988 1.2443 -6.3151 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4076 1.6974 -8.4942 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8973 2.8315 -9.3553 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3313 3.9009 -8.7783 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1318 0.7827 -9.3042 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0381 2.7088 -3.3193 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6801 1.4872 -3.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 4 3 1 0 4 23 2 0 5 4 1 0 6 5 2 0 6 7 1 0 7 22 2 0 8 7 1 0 9 8 1 1 10 11 1 0 10 9 1 0 11 12 1 1 11 6 1 0 13 12 1 0 13 14 1 0 14 9 1 0 15 14 1 0 16 11 1 0 16 17 1 1 17 5 1 0 18 16 1 0 19 20 2 0 19 18 1 0 10 20 1 6 18 21 1 6 22 23 1 0 M END
6,449
0.042296
1.640752
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-5.47221
0.084355
5.556565
-27,707.227931
4,390
CCN(CC)CC[C@]1(c2ccccc2)C(=O)Oc2ccccc21
RDKit 3D 23 25 0 0 1 0 0 0 0 0999 V2000 3.2460 -0.6076 1.9627 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6920 0.8176 1.9032 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9989 1.5154 0.6522 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2021 2.7303 0.4623 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7617 2.4400 0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4251 1.6939 0.3733 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1814 2.6446 1.3314 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7348 2.6962 1.1298 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3665 3.6627 2.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3199 5.0464 2.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0069 5.6520 3.3094 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7307 4.8820 4.2247 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7900 3.4886 4.1053 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0984 2.9239 3.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0582 1.5629 2.7861 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3062 1.3521 1.6461 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1405 0.2430 1.2134 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1419 2.9968 -0.3201 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1331 2.2650 -0.9864 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5239 2.6058 -2.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9321 3.6835 -2.9396 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9399 4.4179 -2.2885 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5508 4.0774 -0.9937 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 3 1 0 6 7 1 0 8 18 1 0 8 7 1 6 8 16 1 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 13 12 1 0 14 13 2 0 15 14 1 0 16 15 1 0 17 16 2 0 19 18 2 0 20 19 1 0 21 22 1 0 21 20 2 0 22 23 2 0 23 18 1 0 M END
6,453
-0.061174
3.763661
0.272839
-5.412344
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4.666753
-26,699.213686
4,391
C=CCC1([C@H]2C=CCC2)C(=O)NC(=O)NC1=O
RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 1.6439 1.3175 -1.3909 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3533 0.1916 -1.2979 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8590 -0.3924 -0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3983 -0.2347 0.1927 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1014 -0.9130 -0.9866 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8367 -2.0491 -1.3350 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0987 -0.1960 -1.6340 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4774 1.1252 -1.4186 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3527 1.6712 -2.0574 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7593 1.7633 -0.4166 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7230 1.2512 0.3535 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1297 1.9763 1.1312 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8732 -1.0276 1.4852 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2708 -0.5498 2.8435 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4304 0.1159 3.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6613 -0.3123 2.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3668 -0.9300 1.7266 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 11 1 0 13 4 1 6 5 4 1 0 6 5 2 0 7 8 1 0 7 5 1 0 8 10 1 0 9 8 2 0 10 11 1 0 11 12 2 0 13 17 1 0 13 14 1 0 14 15 1 0 16 15 1 0 17 16 2 0 M END
6,454
-0.135517
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1.146154
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5.553844
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4,392
CCC1(C(C)C)C(=O)NC(=O)NC1=O
RDKit 3D 14 14 0 0 0 0 0 0 0 0999 V2000 1.4409 -0.2904 0.9636 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8274 0.1789 0.5132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9408 1.6668 0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4378 1.8774 -0.2545 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2685 1.9251 0.6340 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8515 1.9628 -1.5803 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0746 1.9116 -2.7302 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5405 1.9765 -3.8487 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7142 1.7840 -2.4802 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0678 1.7861 -1.2479 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8519 1.8316 -1.2076 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4060 2.7185 1.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9341 2.5489 2.4824 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6496 4.1564 0.5582 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 3 12 1 0 4 3 1 0 4 5 2 0 6 4 1 0 7 9 1 0 7 6 1 0 8 7 2 0 9 10 1 0 10 11 2 0 10 3 1 0 12 13 1 0 14 12 1 0 M END
6,455
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4,394
OC(c1ccccc1)(c1ccccc1)c1ccccc1
RDKit 3D 20 22 0 0 0 0 0 0 0 0999 V2000 -1.6647 -0.8518 -0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0262 -0.3902 0.9632 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0085 0.5548 0.8692 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3910 1.0652 -0.3791 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2479 0.5890 -1.5286 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2708 -0.3608 -1.4345 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5706 2.0575 -0.3978 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9853 2.4870 -1.8229 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1559 3.3105 -2.5999 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5302 3.6936 -3.8869 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7490 3.2690 -4.4214 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5869 2.4630 -3.6529 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2076 2.0768 -2.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2850 3.3196 0.4345 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0083 3.8324 0.5869 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2272 5.0119 1.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8441 5.6909 1.8817 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1373 5.1831 1.7366 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3570 4.0105 1.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6751 1.4088 0.2648 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 20 1 0 7 14 1 0 8 7 1 0 9 8 2 0 10 9 1 0 11 10 2 0 11 12 1 0 12 13 2 0 13 8 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 18 17 1 0 19 18 2 0 M END
6,457
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4,396
CCCCOc1ccc(C(=O)OCCCN(CC)CC)cc1
RDKit 3D 22 22 0 0 0 0 0 0 0 0999 V2000 0.1078 0.3665 -2.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4325 -0.2142 -3.4201 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6532 0.5650 -2.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9668 -0.0177 -3.4164 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0282 0.7766 -2.8829 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3136 0.4509 -3.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6946 -0.6250 -3.9962 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0471 -0.8647 -4.2337 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0323 -0.0466 -3.6697 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6383 1.0288 -2.8548 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2983 1.2772 -2.6113 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4837 -0.2622 -3.8957 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3624 0.4355 -3.4212 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7283 -1.3271 -4.6980 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1148 -1.6177 -4.9853 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7471 -2.4642 -3.8844 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1966 -2.8528 -4.2096 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3407 -3.5971 -5.4651 N 0 0 0 0 0 0 0 0 0 0 0 0 15.6934 -3.5174 -6.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9690 -2.1849 -6.7304 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8128 -4.9659 -5.4189 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5476 -5.9733 -4.5159 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 4 3 1 0 4 5 1 0 6 5 1 0 6 11 2 0 7 6 1 0 8 7 2 0 8 9 1 0 9 10 2 0 10 11 1 0 12 9 1 0 12 13 2 0 14 12 1 0 15 14 1 0 15 16 1 0 17 16 1 0 18 21 1 0 18 17 1 0 19 18 1 0 20 19 1 0 21 22 1 0 M END
6,462
-2.245785
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-0.772803
4.772877
-26,771.038022
4,397
O=C(O)C(O)(c1ccccc1)c1ccccc1
RDKit 3D 17 18 0 0 0 0 0 0 0 0999 V2000 -1.6088 -0.7037 0.2224 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9073 -0.0547 1.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3947 0.4043 1.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0084 0.2183 -0.2248 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2912 -0.4297 -1.2454 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0044 -0.8895 -1.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4571 0.6170 -0.5326 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5492 1.5655 -1.7372 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2381 1.1960 -2.8967 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3013 2.0705 -3.9849 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6832 3.3183 -3.9226 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9993 3.6913 -2.7627 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9313 2.8227 -1.6758 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1764 1.3053 0.6686 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7359 2.2692 1.2502 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3555 0.7507 0.9798 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2079 -0.5856 -0.8486 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 14 1 0 8 13 1 0 8 7 1 0 9 8 2 0 10 11 2 0 10 9 1 0 11 12 1 0 12 13 2 0 14 16 1 0 14 15 2 0 17 7 1 0 M END
6,463
-1.888614
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CCC1(CC)C(=O)CCNC1=O
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RDKit 3D 19 22 0 0 1 0 0 0 0 0999 V2000 1.8751 -2.2792 -1.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8779 -1.6091 -0.2922 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2772 -0.7252 0.7093 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3356 0.0557 1.4998 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4425 -0.8764 2.0597 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5753 -0.0586 2.7691 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8221 0.1282 1.8924 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4429 -1.2323 1.5047 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3614 -2.2991 1.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0363 -1.6098 0.8247 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9526 -2.4941 0.1981 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5373 -3.6094 1.1803 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3341 -3.1306 2.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7804 -1.8673 3.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5395 -1.4789 4.3596 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8959 -2.3243 5.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4722 -3.5904 4.8469 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6941 -3.9702 3.5301 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6520 -1.9668 6.5627 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 11 1 0 2 3 1 0 3 4 1 0 5 4 1 6 5 6 1 0 5 14 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 1 10 5 1 0 11 10 1 0 11 12 1 1 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 19 1 0 17 16 1 0 18 17 2 0 M END
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RDKit 3D 18 20 0 0 0 0 0 0 0 0999 V2000 1.4050 0.8909 -0.5884 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0851 1.0226 0.1807 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9263 -0.0476 -0.2583 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4163 -1.5101 -0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9007 -1.5752 -0.9231 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9476 -0.5391 -0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4825 -2.4939 -0.6403 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8376 -2.3560 -0.2876 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8053 -3.2593 -0.7278 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4481 -4.3346 -1.5415 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1119 -4.4907 -1.9053 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1474 -3.5845 -1.4592 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0825 -1.7990 1.3419 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3884 -3.1678 1.6022 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0736 -3.2661 2.9709 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1259 -2.8240 4.0906 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4578 -1.4466 3.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0777 -1.4287 2.3553 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 1 2 1 0 3 4 1 0 3 2 1 0 4 13 1 0 5 6 1 0 5 4 1 0 7 8 2 0 7 4 1 0 9 8 1 0 10 9 2 0 11 10 1 0 11 12 2 0 12 7 1 0 13 14 1 0 13 18 1 0 14 15 1 0 15 16 1 0 17 16 1 0 18 17 1 0 M END
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RDKit 3D 19 20 0 0 1 0 0 0 0 0999 V2000 4.5463 -0.9412 1.8567 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7479 -0.6140 0.9832 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8317 -1.5036 -0.1562 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1132 -1.1641 -1.2485 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4082 -0.1774 -1.3042 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3388 -2.1602 -2.4080 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2005 -3.5981 -1.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0683 -4.7533 -2.8449 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7416 -4.7345 -3.6355 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7029 -3.9291 -4.8584 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4032 -2.6420 -4.8045 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2528 -1.8691 -3.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0962 -4.6639 -6.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7512 -1.8342 -2.9505 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0042 -0.5520 -3.4688 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2630 -0.2014 -3.9533 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3076 -1.1271 -3.9319 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0768 -2.3988 -3.4111 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8150 -2.7456 -2.9211 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 2 0 6 14 1 0 6 7 1 0 6 4 1 1 8 7 1 0 9 8 1 0 10 11 1 0 10 9 1 0 11 12 1 0 12 6 1 0 13 10 1 0 14 19 1 0 15 14 2 0 16 17 2 0 16 15 1 0 17 18 1 0 18 19 2 0 M END
6,469
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CCC(=O)O[C@@]1(c2ccccc2)CCN(C)C[C@@H]1C
RDKit 3D 19 20 0 0 1 0 0 0 0 0999 V2000 1.9164 -0.1137 0.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4388 0.0851 0.3454 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1431 -0.2870 -0.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6295 -1.3731 -1.1742 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1143 0.7511 -1.8203 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7591 0.6387 -3.1468 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0580 -0.4533 -3.9788 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5527 -0.1630 -4.1411 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2618 1.1396 -4.7340 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9397 2.2110 -4.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4675 2.0393 -3.7761 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3137 2.3225 -5.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3382 1.1730 -6.1868 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2599 0.4261 -2.9332 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9988 -0.5133 -3.6611 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3764 -0.6430 -3.4721 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0406 0.1631 -2.5496 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3142 1.1022 -1.8137 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9403 1.2324 -2.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 0 4 3 2 0 5 3 1 0 6 14 1 0 6 5 1 1 7 6 1 0 8 7 1 0 9 8 1 0 9 10 1 0 10 11 1 0 11 6 1 0 11 12 1 6 13 9 1 0 14 19 2 0 15 16 2 0 15 14 1 0 16 17 1 0 17 18 2 0 19 18 1 0 M END
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RDKit 3D 21 22 0 0 1 0 0 0 0 0999 V2000 0.6302 -1.5028 -0.4949 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0109 -2.2391 -1.7951 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9165 -3.7719 -1.6824 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3509 -4.4300 -0.5851 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2813 -5.8268 -0.5461 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7824 -6.5842 -1.6022 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3539 -5.9370 -2.7019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4173 -4.5469 -2.7407 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0902 -1.7340 -2.9201 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2384 -2.1728 -2.9962 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1061 -1.6863 -3.9718 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6362 -0.7487 -4.8902 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3202 -0.2980 -4.8403 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5351 -0.7913 -3.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7223 -0.1307 -6.1315 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3410 -1.8753 -2.2013 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3977 -2.1298 -1.2812 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7040 -1.9773 -2.0607 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8787 -2.1717 -1.2122 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0485 -2.5628 -1.9885 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1751 -1.0051 -0.3891 C 0 0 0 0 0 0 0 0 0 0 0 0 2 9 1 0 2 3 1 0 2 1 1 1 3 4 2 0 4 5 1 0 6 5 2 0 7 6 1 0 8 7 2 0 8 3 1 0 10 9 2 0 11 10 1 0 12 13 1 0 12 11 2 0 13 14 2 0 14 9 1 0 15 12 1 0 16 2 1 0 16 17 1 0 18 17 1 0 18 19 1 0 19 21 1 0 20 19 1 0 M END
6,475
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RDKit 3D 15 16 0 0 1 0 0 0 0 0999 V2000 1.3344 0.0537 0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8618 0.0816 -0.1626 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5578 1.2102 0.6463 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3218 0.5264 1.7686 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9182 1.0495 2.6864 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2367 -0.8490 1.5559 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4408 -1.2004 0.4735 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2098 -2.3540 0.1634 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8656 -1.8368 2.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1037 0.1850 -1.6759 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0352 1.4467 -2.2885 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2004 1.5903 -3.6656 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4392 0.4699 -4.4626 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4988 -0.7895 -3.8675 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3266 -0.9347 -2.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 2 10 1 0 2 1 1 6 2 7 1 0 2 3 1 0 3 4 1 0 4 5 2 0 6 4 1 0 6 9 1 0 7 6 1 0 8 7 2 0 11 10 2 0 12 11 1 0 13 14 1 0 13 12 2 0 14 15 2 0 15 10 1 0 M END
6,476
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CC1(C)C(=O)N(Br)C(=O)N1Br
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 1.0032 0.0632 -0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5260 0.1067 -0.2107 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1206 1.2777 0.6167 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7846 2.4351 0.5512 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1147 0.7197 1.3975 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2173 -0.7027 1.2857 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0281 -1.4012 1.8354 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1714 -1.0458 0.4482 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1546 -2.7731 -0.2980 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.1734 1.6851 2.5926 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.9592 0.2912 -1.6744 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 8 1 0 2 3 1 0 3 5 1 0 4 3 2 0 5 10 1 0 6 5 1 0 6 7 2 0 8 6 1 0 9 8 1 0 11 2 1 0 M END
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RDKit 3D 18 18 0 0 1 0 0 0 0 0999 V2000 2.9115 0.3285 -1.6438 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5220 0.1251 -0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9980 0.2515 -0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1118 -1.2255 0.4136 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7082 -1.4009 1.9181 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1488 -2.7250 2.6006 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4826 -2.5980 3.3631 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0277 -3.2404 3.4147 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1149 -4.6666 3.6891 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7476 -2.4800 4.6252 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4977 -2.3366 -0.3421 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9902 -3.1969 -0.9351 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6456 -1.2476 0.2432 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3075 -2.2401 -0.4892 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6994 -2.2311 -0.6141 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4549 -1.2264 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8060 -0.2287 0.7182 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4182 -0.2415 0.8456 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 11 1 6 4 5 1 0 5 6 1 0 6 7 1 1 6 8 1 0 8 9 1 0 8 10 1 0 12 11 3 0 13 4 1 0 13 18 2 0 14 13 1 0 15 14 2 0 15 16 1 0 16 17 2 0 17 18 1 0 M END
6,481
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RDKit 3D 12 11 0 0 0 0 0 0 0 0999 V2000 0.9627 -0.4557 -0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4771 -0.1919 -0.0848 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9602 0.7481 -1.2198 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6934 0.1734 -2.6189 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2059 0.9860 -3.8107 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2991 2.1352 -1.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2541 2.3652 -1.6564 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8515 2.9963 -0.1430 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3948 4.2850 0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0663 4.9084 1.0805 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2235 4.6873 -0.2663 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9758 0.8974 -0.9698 Br 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 6 1 0 3 12 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 8 1 0 7 6 2 0 8 9 1 0 9 10 2 0 11 9 1 0 M END
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RDKit 3D 15 14 0 0 1 0 0 0 0 0999 V2000 3.0278 0.6816 3.1418 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2470 -0.5243 2.2117 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9851 -0.7419 1.3555 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5517 -0.3122 1.3834 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3968 -1.5804 1.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6553 -1.0997 0.2535 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8341 -2.3139 2.2907 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5858 -2.5331 0.1105 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3981 -3.6345 -0.3620 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0770 -4.8848 0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1537 -5.1389 0.8011 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0504 -5.9102 -0.5101 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3144 -5.9534 0.3741 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3840 -7.2860 -0.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3120 0.5348 0.2545 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 1 0 5 4 1 0 5 7 1 0 6 5 1 0 8 5 1 0 9 10 1 0 9 8 1 0 10 11 2 0 12 10 1 0 12 13 1 0 14 12 1 0 4 15 1 6 M END
6,490
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CC1(C)NC(=O)NC1=O
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 1.0600 0.0225 0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5741 -0.0086 -0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2593 1.1535 0.6045 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0228 2.3358 0.4701 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1833 0.5734 1.4447 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2132 -0.8378 1.3604 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9671 -1.5710 1.9647 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2193 -1.1643 0.4743 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8922 0.0994 -1.6526 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 8 1 0 2 3 1 0 3 5 1 0 4 3 2 0 6 5 1 0 6 7 2 0 8 6 1 0 9 2 1 0 M END
6,491
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RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 2.4681 -0.2867 -1.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2748 0.0082 0.1577 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8793 -1.0435 1.1176 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6584 -0.6110 2.5752 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3543 -2.4710 0.8674 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8381 -2.6616 0.9807 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2959 -1.1587 0.8751 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 5 6 1 0 5 3 1 0 7 3 1 0 M END
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RDKit 3D 7 6 0 0 1 0 0 0 0 0999 V2000 2.9903 0.3662 -1.2883 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5762 0.0502 0.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1388 -1.2875 0.6959 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7131 -1.4959 2.1628 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6603 -2.4181 -0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2255 -3.3383 -0.7662 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5741 -1.3006 0.6025 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 1 1 6 5 3 0 7 3 1 0 M END
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COC(C)(C)OC
RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 1.0366 0.1191 0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5546 0.3073 0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0389 0.5095 1.5461 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0858 -0.8705 -0.4900 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5018 -0.9865 -0.5052 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9913 1.4725 -0.5841 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6112 1.5753 -1.9493 C 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 M END
6,495
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COS(=O)(=O)OC
RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 1.0880 0.3456 -0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4574 0.0182 0.2849 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7811 0.0166 1.8705 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2003 1.1996 2.4899 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5280 -1.2960 2.4473 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3712 0.2122 1.6404 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2049 -0.1887 2.7565 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 5 2 0 3 4 2 0 6 3 1 0 6 7 1 0 M END
6,497
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CCO[P@@](=O)(C#N)N(C)C
RDKit 3D 10 9 0 0 0 0 0 0 0 0999 V2000 1.4983 1.7275 -0.9664 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6116 2.3693 -0.1567 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9209 1.9812 -0.6711 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7012 0.7246 -0.0443 P 0 0 1 0 0 0 0 0 0 0 0 0 4.3342 0.3499 1.3443 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3137 -0.6339 -1.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0401 -1.5282 -1.8570 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2702 1.0697 -0.4792 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7966 2.4320 -0.3485 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2720 0.0140 -0.2949 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 0 3 4 1 0 4 6 1 6 4 5 2 0 7 6 3 0 8 9 1 0 8 10 1 0 8 4 1 0 M END
6,500
1.465673
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CCOC(=O)[C@@H]1O[C@]1(C)c1ccccc1
RDKit 3D 15 16 0 0 1 0 0 0 0 0999 V2000 3.1459 -0.2349 -1.9095 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5214 -0.1300 -1.2686 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8734 -1.3523 -0.5716 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4141 -1.4795 0.6808 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7699 -0.6443 1.2837 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7728 -2.7928 1.3178 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3066 -4.1122 0.7957 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6710 -3.6902 0.6669 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0944 -5.2385 1.7924 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5260 -4.2154 -0.4881 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1898 -4.2852 -1.7178 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4653 -4.4231 -2.9024 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0707 -4.4862 -2.8716 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4026 -4.4123 -1.6476 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1264 -4.2831 -0.4621 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 6 4 1 6 7 10 1 0 7 6 1 0 7 9 1 1 8 7 1 0 8 6 1 0 10 15 1 0 11 10 2 0 12 13 2 0 12 11 1 0 13 14 1 0 14 15 2 0 M END
6,501
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CC(CO)(CO)CO
RDKit 3D 8 7 0 0 0 0 0 0 0 0999 V2000 1.0442 0.0408 0.0982 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5808 0.0763 0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0250 1.0027 -1.1037 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4430 1.0460 -1.2917 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1076 0.6207 1.4008 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5296 0.7745 1.4405 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1079 -1.3584 -0.1836 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5354 -1.4544 -0.1642 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 5 1 0 3 2 1 0 4 3 1 0 5 6 1 0 7 8 1 0 7 2 1 0 M END
6,502
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CCOC(=O)CC(CC(=O)OCC)(OC(C)=O)C(=O)OCC
RDKit 3D 22 21 0 0 0 0 0 0 0 0999 V2000 5.6647 -4.6266 -4.4515 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4206 -3.8711 -4.8924 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4191 -2.5160 -4.3764 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0567 -1.5864 -5.1189 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6032 -1.8160 -6.1777 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0014 -0.2192 -4.4606 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3421 0.1627 -3.7689 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2807 1.6201 -3.2794 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5414 2.0511 -2.5529 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3704 1.3012 -2.0798 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6044 3.3953 -2.4836 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7267 3.9604 -1.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4325 4.0520 -0.2705 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5147 -0.7575 -2.5393 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8457 -0.5892 -1.5410 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3792 -1.7557 -2.7340 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6154 -2.6296 -1.5988 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7009 -2.0606 -0.6989 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4592 -0.0736 -4.6437 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5440 0.5541 -5.8469 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8104 1.4465 -6.2125 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6705 -0.0367 -6.6548 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 4 6 1 0 4 3 1 0 5 4 2 0 6 7 1 0 7 8 1 0 7 14 1 0 8 9 1 0 9 11 1 0 9 10 2 0 11 12 1 0 12 13 1 0 14 15 2 0 16 14 1 0 16 17 1 0 17 18 1 0 19 7 1 0 20 19 1 0 21 20 2 0 22 20 1 0 M END
6,504
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CCOC(=O)CC(O)(CC(=O)OCC)C(=O)OCC
RDKit 3D 19 18 0 0 0 0 0 0 0 0999 V2000 2.0603 -3.6983 4.7491 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5293 -2.3345 4.3348 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6151 -1.3994 4.1164 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1805 -1.4050 2.8948 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8072 -2.1054 1.9747 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3195 -0.4016 2.8168 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6662 -1.0742 2.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6726 -1.6176 1.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9670 -2.3289 0.6869 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7875 -2.6928 1.5177 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1069 -2.5273 -0.6306 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2958 -3.2337 -1.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0972 -4.7401 -1.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7445 0.0338 2.5601 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9806 0.8117 1.6566 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3425 0.0524 3.7598 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3470 1.0772 3.9676 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7162 2.3787 4.4381 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8510 -2.1038 3.4038 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 7 14 1 0 7 6 1 0 7 19 1 0 8 7 1 0 9 8 1 0 9 10 2 0 11 9 1 0 12 13 1 0 12 11 1 0 14 16 1 0 15 14 2 0 16 17 1 0 17 18 1 0 M END
6,506
0.722078
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CCCCOC(=O)CC(O)(CC(=O)OCCCC)C(=O)OCCCC
RDKit 3D 25 24 0 0 0 0 0 0 0 0999 V2000 2.5539 5.1177 -2.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9438 4.3161 -1.6153 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6692 4.4397 -0.2638 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0570 3.8157 -0.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9897 4.6672 -0.9023 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2336 4.1857 -1.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6054 3.1196 -0.6054 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1163 5.1734 -1.7924 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0253 4.5729 -2.8762 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0645 3.5489 -2.3485 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5826 2.1185 -2.1852 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8659 1.5420 -2.9794 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1329 1.5381 -1.1075 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7240 0.1748 -0.8515 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4547 -0.2925 0.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0636 -1.7140 0.8361 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4844 -2.8202 -0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1655 3.9845 -4.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9652 3.8401 -3.9843 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9412 3.7274 -5.0856 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2843 3.0924 -6.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3579 2.6280 -7.1843 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2484 1.5045 -6.6369 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3318 1.0702 -7.6283 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7340 5.7050 -3.3954 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 5 4 1 0 6 5 1 0 6 7 2 0 8 6 1 0 9 10 1 0 9 8 1 0 10 11 1 0 11 13 1 0 12 11 2 0 13 14 1 0 14 15 1 0 15 16 1 0 17 16 1 0 18 19 2 0 18 9 1 0 20 18 1 0 21 20 1 0 22 23 1 0 22 21 1 0 24 23 1 0 25 9 1 0 M END
6,507
1.138817
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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 0.7316 1.2342 -0.1969 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7035 1.2270 0.3334 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4653 -0.0171 -0.1227 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7322 -1.3084 0.2514 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7168 -1.2988 -0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4772 -0.0429 0.2449 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8918 -0.0563 -0.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0805 0.0562 -1.5621 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8800 -0.2230 0.5168 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6391 -0.0560 1.6728 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7177 -1.4548 1.6831 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7420 -0.0771 0.5082 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4869 2.3316 -0.1308 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 1 2 1 0 3 4 1 0 3 2 1 0 3 12 1 1 4 11 1 1 5 6 1 0 5 4 1 0 6 7 1 0 6 10 1 1 7 9 1 0 8 7 2 0 2 13 1 6 M END
6,508
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O=C(O)CCS
RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 1.0975 -0.1118 0.1116 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7002 0.2683 1.5371 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0984 0.0820 1.8740 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6078 -0.0403 -0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4012 0.2653 0.7554 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0375 -0.3548 -1.3507 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 1 1 0 4 5 2 0 6 4 1 0 M END
6,514
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CCO[Si](CC)(OCC)OCC
RDKit 3D 12 11 0 0 0 0 0 0 0 0999 V2000 1.3123 2.1138 0.8778 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8253 2.2542 0.8235 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4152 0.9510 0.8615 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0458 0.6695 0.9362 Si 0 0 0 0 0 4 0 0 0 0 0 0 5.2571 -1.1517 1.3243 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5506 -1.6076 2.6137 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8283 1.0925 -0.4745 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5288 0.5460 -1.7583 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4034 1.2215 -2.8032 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6681 1.6701 2.1031 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0556 1.9501 2.2926 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2005 3.0625 3.3194 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 3 4 1 0 4 5 1 0 4 10 1 0 5 6 1 0 7 4 1 0 8 7 1 0 9 8 1 0 10 11 1 0 11 12 1 0 M END
6,515
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C=C[Si](OCC)(OCC)OCC
RDKit 3D 12 11 0 0 0 0 0 0 0 0999 V2000 1.1258 -1.0240 1.8804 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.0678 2.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2431 -1.0536 0.7377 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8919 -1.0976 0.5270 Si 0 0 0 0 0 4 0 0 0 0 0 0 5.1652 -1.0370 -1.3127 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1894 -0.9597 -2.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6608 0.1396 1.3156 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4434 1.5247 1.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5221 2.3347 1.7512 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5907 -2.4332 1.2188 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2515 -3.7620 0.8151 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2760 -4.7304 1.3846 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 0 4 3 1 0 4 10 1 0 4 7 1 0 5 4 1 0 6 5 2 0 8 7 1 0 8 9 1 0 11 10 1 0 11 12 1 0 M END
6,516
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O=[N+]([O-])OCC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-]
RDKit 3D 21 20 0 0 0 0 0 0 0 0999 V2000 1.0276 -0.1634 -0.3414 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4342 0.5826 -1.5586 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6402 2.0818 -1.2459 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2637 2.8192 -2.4222 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4533 4.2354 -2.2896 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1278 4.8324 -3.2807 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9005 4.6331 -1.2365 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1499 0.1747 -2.8611 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5373 0.5262 -2.6818 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3538 0.2517 -3.8219 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5027 0.5660 -3.6473 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8095 -0.2467 -4.7823 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0610 0.1947 -1.6717 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7104 0.7382 -2.8316 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4595 1.9458 -2.6143 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9515 2.3535 -3.6296 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5199 2.3806 -1.4834 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8198 -1.5698 -0.5734 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3615 -2.4083 0.4552 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9058 -1.8546 1.3847 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1833 -3.5763 0.2312 O 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 5 7 1 0 6 5 2 0 8 9 1 0 8 2 1 0 10 11 1 0 10 9 1 0 12 10 2 0 13 2 1 0 14 15 1 0 14 13 1 0 15 17 1 0 16 15 2 0 18 1 1 0 18 19 1 0 19 20 1 0 21 19 2 0 M CHG 8 5 1 7 -1 10 1 11 -1 15 1 17 -1 19 1 20 -1 M END
6,518
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OOC1(OOC2(O)CCCCC2)CCCCC1
RDKit 3D 17 18 0 0 0 0 0 0 0 0999 V2000 -1.1908 -3.0318 -1.9361 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7439 -3.7231 -0.6806 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6477 -3.9276 0.3755 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0744 -2.6160 0.7297 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5913 -1.8974 -0.5215 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4994 -1.7050 -1.5863 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1717 -2.8427 1.5795 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8358 -1.6665 1.3115 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3195 -2.2723 2.5674 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.2328 3.4278 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1303 -1.9737 4.7306 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8771 -2.4417 5.4872 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1172 -1.2927 5.7111 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4770 -0.5933 4.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7749 -0.1001 3.6512 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9068 -0.5843 2.8446 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9583 -1.5568 2.6060 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 1 2 1 0 2 3 1 0 3 4 1 0 4 8 1 0 4 7 1 0 5 4 1 0 6 5 1 0 8 9 1 0 9 10 1 0 10 15 1 0 10 11 1 0 11 12 1 0 12 13 1 0 14 13 1 0 15 14 1 0 16 10 1 0 17 16 1 0 M END
6,521
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C#CC1(O)CCCCC1
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 0.8721 0.0500 0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0795 0.0737 0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5570 0.0624 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0771 -1.3469 -0.3799 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7625 -1.7248 -1.8352 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3035 -0.6725 -2.8157 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7938 0.7346 -2.4654 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1050 1.1006 -1.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0610 0.4620 1.2753 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 3 0 3 2 1 0 3 9 1 0 4 3 1 0 5 4 1 0 6 7 1 0 6 5 1 0 7 8 1 0 8 3 1 0 M END
6,525
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CCC(C)(CC)OC(N)=O
RDKit 3D 10 9 0 0 0 0 0 0 0 0999 V2000 0.8960 0.2421 0.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4105 0.0934 -0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8491 -0.9152 -1.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3549 -2.3401 -0.8256 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4389 -0.4276 -2.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9007 -1.3006 -3.6811 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3213 -0.8927 -1.1749 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0870 -1.3303 -0.1465 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6985 -1.7445 0.9308 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4106 -1.2754 -0.5121 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 3 1 0 6 5 1 0 7 3 1 0 7 8 1 0 8 9 2 0 10 8 1 0 M END
6,526
0.674974
1.416529
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1.515674
8.530769
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4,443
Cc1ccc(OP(=O)(Oc2ccccc2)Oc2ccccc2)cc1
RDKit 3D 24 26 0 0 0 0 0 0 0 0999 V2000 3.2546 0.3676 4.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8825 0.4940 2.8243 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9673 -0.6097 1.9654 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5075 -0.5012 0.6838 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9824 0.7387 0.2612 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9212 1.8545 1.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3715 1.7239 2.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4733 0.9371 -1.0399 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6737 0.0643 -1.6668 P 0 0 0 0 0 0 0 0 0 0 0 0 6.5782 -1.4055 -1.5606 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7459 0.6950 -3.1503 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8332 0.3989 -4.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5245 -0.9141 -4.5258 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6616 -1.1292 -5.6026 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1290 -0.0541 -6.3162 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4557 1.2525 -5.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3097 1.4859 -4.8692 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9544 0.7604 -0.9776 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2484 0.2476 -1.1655 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9725 0.6175 -2.2962 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2778 0.1453 -2.4419 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8441 -0.6779 -1.4664 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1022 -1.0305 -0.3369 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7953 -0.5677 -0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 5 6 1 0 6 7 2 0 7 2 1 0 8 5 1 0 9 10 2 0 9 8 1 0 9 18 1 0 11 9 1 0 12 11 1 0 13 12 2 0 14 13 1 0 15 16 1 0 15 14 2 0 16 17 2 0 17 12 1 0 19 18 1 0 19 24 1 0 20 19 2 0 21 20 1 0 21 22 2 0 22 23 1 0 23 24 2 0 M END
6,528
-0.022314
0.833962
0.3744
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-0.204085
6.160658
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4,444
Cc1ccc(OP(=O)(Oc2ccc(C)cc2)Oc2ccc(C)cc2)cc1
RDKit 3D 26 28 0 0 0 0 0 0 0 0999 V2000 7.9468 3.5989 3.1857 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9146 2.5840 2.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7754 1.8056 1.8284 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7174 0.8855 0.7808 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8336 0.7344 -0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9859 1.4880 0.1723 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0180 2.4053 1.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8491 -0.1202 -1.1482 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2175 -1.6075 -1.2395 P 0 0 0 0 0 0 0 0 0 0 0 0 6.3660 -2.0433 -0.1192 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4570 -1.6148 -2.6505 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0252 -1.2376 -3.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9248 0.0861 -4.2976 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4218 0.4342 -5.5519 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0162 -0.5183 -6.3925 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0952 -1.8403 -5.9380 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6038 -2.2091 -4.6847 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5610 -0.1181 -7.7441 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5048 -2.5213 -1.5950 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5948 -2.6712 -0.7285 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4289 -3.0734 0.5943 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5642 -3.2567 1.3858 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8542 -3.0575 0.8803 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9827 -2.6653 -0.4602 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8637 -2.4671 -1.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0737 -3.2431 1.7537 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 6 1 0 5 4 2 0 6 7 2 0 7 2 1 0 8 5 1 0 9 8 1 0 9 10 2 0 11 9 1 0 12 11 1 0 13 12 2 0 14 13 1 0 15 16 1 0 15 14 2 0 16 17 2 0 17 12 1 0 18 15 1 0 19 9 1 0 19 20 1 0 20 21 2 0 21 22 1 0 23 22 2 0 23 26 1 0 24 23 1 0 25 20 1 0 25 24 2 0 M END
6,529
3.615641
2.165877
-0.88851
-6.19059
-0.206807
5.983784
-39,598.636539
4,447
C=C[C@](C)(CCC=C(C)C)OC(=O)/C=C/c1ccccc1
RDKit 3D 21 21 0 0 1 0 0 0 0 0999 V2000 -2.5459 1.0727 1.7149 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4607 0.3028 1.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8384 0.7051 -0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0438 1.9717 -0.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2452 2.8176 -0.9591 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1186 4.1504 -1.7388 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2134 3.9617 -3.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8402 5.0772 -1.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0111 5.5324 -1.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3923 4.8893 -1.6017 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5593 4.4181 -2.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6989 3.3690 -2.7074 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6493 5.3746 -1.8055 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9080 5.1077 -2.1992 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1043 5.9260 -1.9974 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3359 5.4489 -2.4815 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5080 6.1845 -2.3174 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4713 7.4170 -1.6643 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2549 7.9068 -1.1769 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0857 7.1718 -1.3404 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1042 -1.0144 1.6511 C 0 0 0 0 0 0 0 0 0 0 0 0 2 21 1 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 1 0 6 7 1 6 6 10 1 0 6 8 1 0 6 5 1 0 9 8 2 0 11 13 1 0 11 10 1 0 12 11 2 0 14 15 1 0 14 13 2 0 15 20 2 0 16 17 2 0 16 15 1 0 17 18 1 0 18 19 2 0 20 19 1 0 M END
6,533
0.378833
1.563997
1.006956
-6.138888
-1.670779
4.468109
-24,187.991201
4,449
CCOP(=O)(OCC)OCC
RDKit 3D 11 10 0 0 0 0 0 0 0 0999 V2000 1.6528 2.3790 1.2726 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9782 1.8474 0.7585 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3367 0.6972 1.5597 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6912 -0.1340 1.2722 P 0 0 0 0 0 0 0 0 0 0 0 0 4.8582 -1.2500 2.2245 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6368 -0.5071 -0.2943 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9448 -1.7197 -0.6881 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2528 -1.9732 -2.1516 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8633 0.9667 1.2002 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6342 1.2468 2.3972 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8297 2.0857 1.9882 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 4 3 1 0 4 5 2 0 6 4 1 0 7 6 1 0 8 7 1 0 9 4 1 0 9 10 1 0 11 10 1 0 M END
6,535
-0.436869
2.306821
-1.862262
-7.684495
1.64901
9.333505
-23,946.157262
4,450
CCN(CC)CCOc1ccc([C@@](O)(Cc2ccc(Cl)cc2)c2ccc(C)cc2)cc1
RDKit 3D 31 33 0 0 1 0 0 0 0 0999 V2000 3.5654 -0.6585 0.7772 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3584 -1.8002 0.1157 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7819 -1.5534 -0.1485 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0613 -0.4036 -1.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4295 -0.5292 -2.4018 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6128 -1.6041 1.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0477 -3.0407 1.3439 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8111 -3.0161 2.5487 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3185 -4.1861 3.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0468 -4.0976 4.2231 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6062 -5.2351 4.7939 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4511 -6.5013 4.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7125 -6.5696 3.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1536 -5.4375 2.4234 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1251 -7.7782 4.7423 C 0 0 1 0 0 0 0 0 0 0 0 0 10.6488 -7.6067 6.1972 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3191 -8.8261 6.7944 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6346 -9.1675 6.4494 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2667 -10.2741 7.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5751 -11.0510 7.9424 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2688 -10.7377 8.3083 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6532 -9.6269 7.7303 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3689 -12.4479 8.6685 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.1669 -8.9778 4.6724 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5739 -10.1975 4.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7087 -11.2947 4.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4170 -11.2138 4.6309 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0139 -9.9879 5.1828 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8695 -8.8903 5.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4817 -12.4006 4.6149 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3111 -8.0232 3.9618 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 3 6 1 0 4 3 1 0 5 4 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 12 15 1 0 12 11 2 0 13 12 1 0 14 13 2 0 14 9 1 0 15 31 1 6 15 16 1 0 16 17 1 0 17 22 1 0 18 17 2 0 18 19 1 0 19 20 2 0 20 21 1 0 20 23 1 0 22 21 2 0 24 15 1 0 24 29 1 0 25 24 2 0 26 25 1 0 26 27 2 0 27 28 1 0 28 29 2 0 30 27 1 0 M END
6,536
-3.737845
3.064142
-3.093405
-5.733439
-0.255787
5.477652
-46,627.347747
4,452
CCCCOP(=O)(CCCC)OCCCC
RDKit 3D 16 15 0 0 0 0 0 0 0 0999 V2000 0.9005 -0.9983 -2.7309 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4127 -0.9490 -2.9693 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2119 -1.6395 -1.8574 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7199 -1.6023 -2.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0363 -2.3291 -3.2711 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5574 -2.7387 -3.6793 P 0 0 0 0 0 0 0 0 0 0 0 0 6.5621 -3.6491 -4.8505 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4960 -1.1842 -3.8253 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9830 -0.2163 -4.9116 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0631 -0.7295 -6.3607 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4818 -1.0674 -6.8317 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2178 -3.3436 -2.3202 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0803 -4.7602 -2.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0790 -5.1365 -0.9513 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8439 -4.4331 0.3912 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8571 -4.8437 1.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 4 3 1 0 5 4 1 0 6 5 1 0 6 12 1 0 7 6 2 0 8 6 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 M END
6,539
0.072799
1.820661
3.389842
-7.330747
1.597308
8.928055
-28,317.52256
4,453
CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC
RDKit 3D 26 25 0 0 0 0 0 0 0 0999 V2000 9.5620 -2.8839 -0.2312 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8152 -2.0143 -0.3844 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5708 -0.5105 -0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6823 0.1423 -1.2327 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3152 0.0066 -2.4991 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5549 0.4518 -3.6062 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6576 1.9663 -3.7877 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9326 2.2869 -4.9972 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0304 3.7283 -5.6817 P 0 0 0 0 0 0 0 0 0 0 0 0 8.1506 3.8904 -6.8570 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7873 4.8168 -4.5006 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4735 5.3758 -4.2882 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0430 5.1872 -2.8489 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7851 3.8207 -2.6049 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2200 3.5804 -1.3221 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8934 2.0986 -1.1879 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8606 1.5988 -2.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5514 0.1063 -2.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6136 3.8605 -5.9161 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1502 4.8735 -6.7932 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4518 6.1655 -6.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4612 5.9227 -5.1050 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7148 7.0274 -4.2528 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7297 6.6069 -3.1947 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3084 5.3843 -2.3623 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9929 5.5597 -1.5945 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 9 11 1 0 10 9 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 17 18 1 0 17 16 1 0 19 9 1 0 20 21 1 0 20 19 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 M END
6,540
-0.309221
2.934826
3.769491
-6.928019
1.439482
8.367501
-42,922.622439
4,454
CCO[PH]([S])(OCC)SCSC(C)C
RDKit 3D 14 13 0 0 0 0 0 0 0 0999 V2000 3.9806 0.7727 2.5757 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4738 0.6375 1.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5635 1.9697 0.5834 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9961 2.1916 -0.9768 P 0 0 0 0 0 0 0 0 0 0 0 0 4.1750 0.9877 -2.2611 S 0 0 0 0 0 1 0 0 0 0 0 0 4.6964 3.7782 -1.0917 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3323 4.2824 -1.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3943 5.7744 -1.3165 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0993 2.1730 -1.0402 S 0 0 0 0 0 0 0 0 0 0 0 0 7.5290 3.4852 0.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2812 3.4054 0.6798 S 0 0 0 0 0 0 0 0 0 0 0 0 9.3260 1.9030 1.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7997 1.5259 1.9509 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6220 2.1338 3.1078 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 7 1 0 6 4 1 0 8 7 1 0 9 4 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 M RAD 1 5 2 M END
6,541
-0.829717
0.957847
4.719041
-6.255897
-0.051702
6.204196
-54,497.214691
4,455
CCOP(=O)(OCC)SCCN(CC)CC
RDKit 3D 16 15 0 0 0 0 0 0 0 0999 V2000 3.0970 0.6478 3.7007 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3168 -0.6696 2.9353 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7752 -0.5552 1.5482 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8952 0.1932 0.6466 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4947 -0.4120 0.5346 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1920 -0.2172 1.4203 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0307 -1.5009 1.3626 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8599 -1.1912 1.2863 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0803 -0.7480 -0.7522 P 0 0 0 0 0 0 0 0 0 0 0 0 6.9109 -0.1008 -1.4075 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4592 0.1006 -0.7922 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4188 1.5253 -0.5128 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8135 2.0795 -0.7326 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5499 -2.1516 -1.3850 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5433 -2.3394 -2.8289 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9113 -2.0485 -3.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 3 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 2 0 11 9 1 0 11 12 1 0 13 12 1 0 14 9 1 0 15 14 1 0 16 15 1 0 M END
6,542
0.313771
0.886148
-0.321498
-5.428671
0.402728
5.8314
-38,519.087546
4,456
CO[PH]([S])(OC)SCc1nc(N)nc(N)n1
RDKit 3D 16 16 0 0 0 0 0 0 0 0999 V2000 3.6023 -3.0431 -5.4811 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6082 -1.6596 -5.8856 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0716 -1.2367 -7.3890 P 0 0 0 0 0 0 0 0 0 0 0 0 3.1727 -2.1322 -8.8603 S 0 0 0 0 0 1 0 0 0 0 0 0 3.8970 0.3677 -7.2459 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5721 0.9276 -7.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1590 -1.4393 -7.4782 S 0 0 0 0 0 0 0 0 0 0 0 0 6.6922 -0.7070 -5.8474 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6735 -1.6346 -5.1783 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9649 -1.3795 -5.3886 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8031 -2.2528 -4.7828 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4375 -3.2978 -4.0278 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1098 -3.4311 -3.8908 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1705 -2.6331 -4.4454 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6682 -4.4457 -3.1069 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1296 -2.0315 -4.9450 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 5 1 0 3 2 1 0 4 3 1 0 5 6 1 0 7 3 1 0 7 8 1 0 8 9 1 0 9 14 2 0 10 9 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 15 1 0 14 13 1 0 16 11 1 0 M RAD 1 4 2 M END
6,543
2.159798
-1.031866
4.577998
-6.332089
-0.974168
5.357922
-48,923.195362
4,457
CC1=CC(=O)CC(C)(C)C1
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 0.8952 -0.0658 -0.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3937 0.0031 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0833 1.1130 -0.3297 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5495 1.2087 -0.2118 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1598 2.2079 -0.5679 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2608 0.0199 0.4266 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5891 -1.3411 0.1405 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0923 -1.2354 0.5192 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 -1.7021 -1.3519 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2558 -2.4382 0.9875 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 8 1 0 3 4 1 0 3 2 2 0 4 6 1 0 5 4 2 0 7 6 1 0 7 8 1 0 7 10 1 0 9 7 1 0 M END
6,544
-2.27578
-3.244726
1.088233
-6.274945
-1.159205
5.11574
-11,608.799565
4,458
CC(C)(C)OOC(C)(C)CCC(C)(C)OOC(C)(C)C
RDKit 3D 20 19 0 0 0 0 0 0 0 0999 V2000 8.4018 -8.0426 3.7722 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9941 -9.2700 2.9483 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0508 -9.6215 1.8911 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7071 -10.4737 3.8547 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7132 -9.0631 2.3161 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8547 -7.9399 1.3754 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5465 -7.3537 1.1753 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6009 -8.4046 0.5791 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0122 -6.7908 2.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8990 -6.2415 0.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7096 -5.3958 -0.3185 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0737 -4.2170 -1.2541 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8550 -4.6702 -2.4963 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8022 -3.4548 -1.6499 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9013 -3.3958 -0.4049 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3600 -2.2469 -1.2034 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8296 -1.2403 -0.2826 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6806 -0.7321 0.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9907 -1.7885 0.5589 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3206 -0.1451 -1.2383 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 4 1 0 3 2 1 0 5 2 1 0 6 5 1 0 7 6 1 0 7 9 1 0 8 7 1 0 10 7 1 0 11 10 1 0 12 15 1 0 12 11 1 0 13 12 1 0 14 12 1 0 16 15 1 0 16 17 1 0 17 19 1 0 17 18 1 0 20 17 1 0 M END
6,545
-0.213053
0.716479
0.437485
-6.051812
0.772803
6.824615
-25,331.860656
4,463
ClCC1(CCl)COC1
RDKit 3D 8 8 0 0 0 0 0 0 0 0999 V2000 -0.0799 0.5583 -0.3738 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0231 -0.2950 0.3121 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0324 -1.4673 0.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9302 -0.5925 -0.5560 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3106 -0.3688 -0.4966 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3835 -1.7378 0.0444 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2381 0.0067 1.7885 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9743 1.6517 2.0525 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 7 1 0 3 2 1 0 4 1 1 0 4 3 1 0 5 6 1 0 5 2 1 0 7 8 1 0 M END
6,550
-0.530437
-0.08149
-0.237107
-7.216459
0.296604
7.513063
-32,406.751695
4,465
C[C@H](Br)CBr
RDKit 3D 5 4 0 0 1 0 0 0 0 0999 V2000 0.8738 -0.1339 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3995 -0.1082 0.0346 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9818 -1.4703 -0.3039 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9298 -1.6152 -0.0149 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.0729 1.2851 -1.2282 Br 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 3 4 1 0 3 2 1 0 5 2 1 0 M END
6,553
-2.822821
-1.164357
1.008305
-7.442314
-0.734707
6.707606
-143,287.131546
4,467
CC(C)CBr
RDKit 3D 5 4 0 0 0 0 0 0 0 0999 V2000 0.9784 0.0317 0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5155 0.1203 0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9726 1.3546 0.8842 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0504 -1.1875 0.6798 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0333 -1.3537 0.5756 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 4 1 0 2 3 1 0 5 4 1 0 M END
6,555
-2.349808
0.547151
-0.051102
-7.38517
-0.11973
7.26544
-74,334.44745
4,468
CCC(C)C
RDKit 3D 5 4 0 0 0 0 0 0 0 0999 V2000 2.8302 -0.0176 -1.4865 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4892 -0.1262 0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0578 1.0033 0.8866 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5112 0.8954 2.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5938 1.0245 0.8975 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 5 1 0 3 4 1 0 M END
6,556
-0.04021
0.029349
-0.034939
-8.405597
2.351064
10.756661
-5,381.627005
4,469
C=CC(=C)C
RDKit 3D 5 4 0 0 0 0 0 0 0 0999 V2000 0.9643 -0.3017 0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4539 -0.1655 -0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0084 -0.2634 -1.2917 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3060 0.0802 1.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8902 0.2002 2.3674 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 4 1 0 3 2 2 0 4 5 2 0 M END
6,557
-0.231708
-0.020983
0.02581
-6.152494
-0.519737
5.632757
-5,314.668164
4,470
CC(C)CN
RDKit 3D 5 4 0 0 0 0 0 0 0 0999 V2000 0.9135 -0.0967 0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4448 -0.0092 -0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9333 0.4402 -1.4234 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9711 0.9112 1.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4385 0.9033 1.1313 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 4 1 0 3 2 1 0 4 5 1 0 M END
6,558
-0.188165
-0.279191
1.376498
-6.236849
2.22317
8.46002
-5,817.744485
4,471
CC(C)C#N
RDKit 3D 5 4 0 0 0 0 0 0 0 0999 V2000 0.9750 0.0503 -0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5158 0.0845 -0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0650 1.5236 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0186 -0.7133 1.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4095 -1.3347 1.9508 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 3 0 M END
6,559
-1.406202
2.214738
-2.94328
-8.655942
0.974168
9.630109
-5,752.027255
4,472
CC(C)CO
RDKit 3D 5 4 0 0 0 0 0 0 0 0999 V2000 0.9875 0.1062 0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5213 0.0497 0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0618 -0.8606 1.1802 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0358 -0.3879 -1.3089 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4562 -0.4190 -1.4068 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 4 2 1 0 5 4 1 0 M END
6,560
-0.793301
1.406165
0.378857
-7.113056
1.980989
9.094045
-6,358.299869
4,473
CC(C)C=O
RDKit 3D 5 4 0 0 0 0 0 0 0 0999 V2000 0.8830 0.0159 -0.0964 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4226 0.0195 -0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0101 -0.4463 -1.4153 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9188 1.4189 0.2402 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5817 1.7294 1.2043 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 4 1 0 3 2 1 0 4 5 2 0 M END
6,561
-1.479625
-1.307502
-1.934019
-6.748423
-0.568718
6.179706
-6,325.506142
4,474
C=C(C)C=O
RDKit 3D 5 4 0 0 0 0 0 0 0 0999 V2000 0.9890 0.1284 0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4893 0.0392 0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1961 -1.1007 0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2411 1.3169 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7184 2.4149 0.0057 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
6,562
0.332052
-2.795751
0.050496
-6.949788
-1.589145
5.360643
-6,292.185025
4,476
C[C@H](Cl)CCl
RDKit 3D 5 4 0 0 1 0 0 0 0 0999 V2000 0.9122 -0.0624 0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4384 -0.1002 0.0282 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9858 -0.5282 1.3832 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7762 -0.3312 1.5301 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0107 -1.2405 -1.2784 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 3 4 1 0 5 2 1 0 M END
6,564
-2.818325
1.084805
1.179907
-8.032801
0.168711
8.201511
-28,254.497939
4,480
CC[C@@H](C)O
RDKit 3D 5 4 0 0 1 0 0 0 0 0999 V2000 2.9420 -1.2026 0.9206 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5336 -0.0161 0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1031 -0.0873 -1.3806 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6302 1.0720 -2.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5328 -0.1699 -1.3706 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 5 1 0 3 2 1 0 3 4 1 6 M END
6,568
-0.844213
1.250419
0.492514
-7.110335
1.964662
9.074997
-6,358.414682
4,481
CCC(C)=O
RDKit 3D 5 4 0 0 0 0 0 0 0 0999 V2000 1.2276 0.6275 0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1331 -0.6017 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9038 -0.7560 -1.2879 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8013 0.0509 -2.1925 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8087 -1.9729 -1.4045 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 3 1 0 M END
6,569
0.202443
-1.767074
2.018698
-6.623251
-0.26395
6.359301
-6,325.845498
4,482
C=CC(C)=O
RDKit 3D 5 4 0 0 0 0 0 0 0 0999 V2000 1.0076 -0.0292 0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5242 -0.0833 -0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1705 -0.8925 0.5763 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2345 0.8693 -0.9699 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6498 1.7999 -1.7319 C 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 2 0 M END
6,570
-1.495288
2.124688
-1.717393
-6.745702
-1.548328
5.197375
-6,292.220976
4,483
CC(=O)CCl
RDKit 3D 5 4 0 0 0 0 0 0 0 0999 V2000 1.0107 -0.1554 0.2738 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4583 -0.2320 -0.1485 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9311 -1.1850 -0.7336 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3875 0.9620 0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9428 2.0090 1.5159 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 2 1 1 0 3 2 2 0 4 5 1 0 M END
6,571
-0.831596
0.853294
-0.248111
-7.156594
-0.982331
6.174263
-17,762.103627
4,484
C[C@H](O)C#N
RDKit 3D 5 4 0 0 1 0 0 0 0 0999 V2000 1.0373 0.1025 0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5700 0.0545 0.0213 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0616 -0.9871 0.9578 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4337 -1.8308 1.6629 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1212 -0.1278 -1.2733 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 3 0 5 2 1 0 M END
6,572
-2.416091
1.463843
-1.624726
-8.285867
0.244902
8.530769
-6,728.592473
4,485
CCC(Cl)Cl
RDKit 3D 5 4 0 0 0 0 0 0 0 0999 V2000 1.0532 -0.0379 -0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5828 0.0235 0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1103 1.1528 0.8905 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9073 1.0348 1.0704 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6572 2.7795 0.2390 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 5 3 1 0 M END
6,573
-1.617678
-1.808874
0.16471
-8.228723
-0.272114
7.956609
-28,254.406611
4,486
ClCC(Cl)Cl
RDKit 3D 5 4 0 0 0 0 0 0 0 0999 V2000 0.9200 -0.0288 -0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4741 1.3110 -0.6109 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3111 1.2261 -0.8911 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8875 2.6818 0.4693 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7182 -0.1577 0.0176 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 2 1 1 0 2 4 1 0 3 2 1 0 M END
6,574
-0.479923
-1.094907
-0.691392
-8.470904
-0.731986
7.738918
-39,690.648915
4,488
O=CC(Cl)Cl
RDKit 3D 5 4 0 0 0 0 0 0 0 0999 V2000 0.9371 0.0092 0.1763 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2379 -0.1428 -0.7925 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4624 -0.0507 0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1253 1.5421 0.5916 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0434 -1.3885 1.1377 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 3 4 1 0 3 5 1 0 M END
6,576
0.42852
0.047452
0.393888
-7.888581
-1.95922
5.929361
-29,197.993315
4,491
C=CC(N)=O
RDKit 3D 5 4 0 0 0 0 0 0 0 0999 V2000 1.4038 0.5561 0.6795 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6044 0.2081 0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2785 -1.0343 0.7068 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7804 -1.7866 1.5350 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5097 -1.2707 0.1544 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 2 3 1 0 3 4 2 0 5 3 1 0 M END
6,579
1.883558
1.817782
-2.373565
-6.762029
-0.838111
5.923919
-6,729.144345
4,493
C=CC(=O)O
RDKit 3D 5 4 0 0 0 0 0 0 0 0999 V2000 1.0295 -0.1097 0.1434 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3472 0.0543 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0078 1.2387 -0.6282 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1054 1.1749 -1.1276 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3150 2.4102 -0.6343 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 5 3 1 0 M END
6,581
-3.698762
-1.318668
2.240685
-7.494015
-1.523838
5.970178
-7,269.488618
4,494
CNC(C)=O
RDKit 3D 5 4 0 0 0 0 0 0 0 0999 V2000 0.9226 -0.0828 0.1236 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4456 -0.0869 0.1332 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0863 -0.4147 1.1242 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0847 0.2943 -1.0196 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5195 0.6997 -2.2919 C 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 0 M END
6,582
-1.146361
1.139557
-3.524149
-6.528011
0.976889
7.5049
-6,762.551564
4,496
CC(=O)OO
RDKit 3D 5 4 0 0 0 0 0 0 0 0999 V2000 0.9593 0.0072 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3456 0.5775 -0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0953 0.8731 0.8063 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6942 0.7381 -1.4022 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0243 1.2854 -1.5201 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 0 M END
6,585
-2.026507
-0.839895
0.713945
-7.698101
-0.304768
7.393333
-8,277.925078
4,497
COC(=O)Cl
RDKit 3D 5 4 0 0 0 0 0 0 0 0999 V2000 0.9618 0.1263 -0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3534 0.0316 0.3861 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9625 1.2039 0.5339 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5019 2.2967 0.3859 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6519 0.9094 1.0088 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 5 1 0 4 3 2 0 M END
6,586
-2.259971
-1.641407
-0.599872
-8.313078
-0.247624
8.065455
-18,739.498309
4,498
CC[N+](=O)[O-]
RDKit 3D 5 4 0 0 0 0 0 0 0 0999 V2000 0.9062 0.0265 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4326 0.0127 0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9085 -0.7820 1.2395 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0676 -1.9889 1.0790 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0589 -0.1730 2.2951 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 4 3 2 0 M CHG 2 3 1 5 -1 M END
6,587
-1.446503
1.876985
-2.81129
-7.915792
-1.801394
6.114398
-7,736.937754
4,500
CC(C)C(C)C
RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 0.9664 -0.2463 -0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4876 -0.0298 -0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9090 0.5075 -1.4782 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9928 0.8278 1.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5217 0.7680 1.2419 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5149 2.2891 1.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 4 1 0 3 2 1 0 4 5 1 0 6 4 1 0 M END
6,589
0.001727
-0.067166
0.047178
-8.190627
2.146978
10.337605
-6,451.340623
4,501
CC(C)C(=O)O
RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 1.0128 0.0150 -0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5519 0.0690 -0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1703 -1.3238 -0.3268 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0656 1.0814 -1.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7006 2.0669 -0.8523 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7649 0.8179 -2.4355 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 5 2 0 4 2 1 0 6 4 1 0 M END
6,590
-2.217328
-3.732144
0.715469
-7.178363
0.337421
7.515785
-8,372.924349
4,503
FC(F)=C(Cl)Cl
RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 1.0394 0.0851 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3723 0.8474 -0.8332 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3585 0.8667 -0.8552 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2122 1.8461 -1.9707 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4607 -0.6961 0.9246 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3540 0.0249 0.1034 F 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 1 5 1 0 2 1 2 0 3 2 1 0 4 2 1 0 M END
6,592
0.187959
-0.214177
0.24404
-7.039585
-0.326537
6.713049
-32,551.092764
4,505
FC(F)=C(F)Cl
RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 1.0658 -0.0806 0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4239 1.0670 0.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9111 1.1026 0.2217 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2099 2.5755 0.4781 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4435 -1.2292 -0.1841 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3806 -0.1956 -0.0043 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 5 1 1 0 6 1 1 0 M END
6,594
0.29724
-0.061378
-0.010676
-6.974278
0.236739
7.211017
-22,744.978518
4,506
C=C(C)C(N)=O
RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 1.1153 -0.1186 -0.0962 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6041 0.0969 -0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1929 1.2646 -0.3368 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4078 -1.1375 0.2714 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9802 -2.2600 0.0319 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6555 -0.9332 0.8133 N 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 6 1 0 5 4 2 0 M END
6,595
1.275891
2.620403
1.547565
-6.756587
-0.734707
6.02188
-7,799.048726
4,510
FC(F)=C(F)C(F)(F)Cl
RDKit 3D 9 8 0 0 0 0 0 0 0 0999 V2000 0.7204 -0.1922 0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4532 0.5859 1.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5519 1.4301 1.1574 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1973 0.5833 2.1615 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0568 -0.2779 -1.2476 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0297 0.6474 -1.2828 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7622 -0.0815 -2.3000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8082 -1.9141 -1.4468 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7760 -1.0205 0.0774 F 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 1 2 2 0 2 3 1 0 2 4 1 0 5 1 1 0 6 5 1 0 7 5 1 0 8 5 1 0 M END
6,600
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O=C(C(F)(F)F)C(F)(F)Cl
RDKit 3D 10 9 0 0 0 0 0 0 0 0999 V2000 0.9954 -0.0057 -0.2273 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5907 1.0801 -0.5348 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0494 -1.2292 -0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6104 -2.3256 -0.6483 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2004 -1.4661 1.1868 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1005 -0.9795 -0.7375 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4882 -0.2449 0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0217 0.8832 0.5890 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6110 -1.2107 1.0415 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3601 -0.7354 -1.3786 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 1 7 1 0 2 1 2 0 3 5 1 0 4 3 1 0 6 3 1 0 7 8 1 0 7 9 1 0 10 7 1 0 M END
6,601
0.283521
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C=C1CC[C@@H](C)C(C)(C)[C@H]1/C=C/C(C)=O
RDKit 3D 15 15 0 0 1 0 0 0 0 0999 V2000 2.7627 0.1797 1.7194 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5333 -0.0449 0.2151 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9233 -1.4850 -0.1627 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6078 -1.8029 -1.6319 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1996 -0.7714 -2.5625 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9822 -1.1110 -3.5916 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8081 0.6634 -2.2127 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2067 1.0202 -0.7172 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6514 2.4196 -0.3848 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7407 1.0416 -0.5573 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3281 1.6612 -3.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5747 2.4179 -4.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1905 3.3747 -4.9811 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4013 3.5164 -5.0732 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2316 4.1708 -5.8501 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 3 2 1 0 4 3 1 0 5 7 1 0 5 4 1 0 6 5 2 0 7 8 1 0 8 10 1 0 8 9 1 0 8 2 1 0 7 11 1 6 12 11 2 0 13 12 1 0 14 13 2 0 15 13 1 0 M END
6,608
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4,515
CC(=O)/C=C/[C@H]1C(C)=CC[C@H](C)C1(C)C
RDKit 3D 15 15 0 0 1 0 0 0 0 0999 V2000 1.2172 -0.3749 0.9878 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3897 -0.1293 0.0256 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4453 -1.2435 -1.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3917 -0.9606 -2.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9645 0.2264 -2.4066 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.4204 -1.4792 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4150 1.2847 -0.6329 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2155 1.4981 -1.5811 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3811 2.3926 0.4383 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9759 1.6227 -0.6437 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8170 2.6630 -0.7573 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0605 2.8609 0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7441 3.8577 -0.1618 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4684 1.8201 1.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8775 0.4604 -3.5834 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 3 2 1 0 4 3 1 0 5 4 2 0 5 6 1 0 6 10 1 1 6 7 1 0 7 2 1 0 7 9 1 0 8 7 1 0 11 10 2 0 11 12 1 0 12 14 1 0 13 12 2 0 15 5 1 0 M END
6,609
-2.583162
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0.186172
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4,520
CC(C)(O)[C@](C)(O)c1ccc(Cl)cc1
RDKit 3D 14 14 0 0 1 0 0 0 0 0999 V2000 2.8693 -1.4480 -0.4973 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3249 -0.1223 0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3570 -0.1198 1.5816 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0377 1.1172 -0.6291 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5016 2.4542 -0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5633 1.0457 -0.5204 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3306 0.6594 -1.6282 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7218 0.5870 -1.5592 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3630 0.9059 -0.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6311 1.3025 0.7516 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2407 1.3737 0.6634 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1189 0.8168 -0.2677 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7165 1.0587 -2.0208 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9503 0.0392 -0.3851 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 13 1 0 4 6 1 0 4 5 1 1 4 2 1 0 6 11 2 0 7 8 2 0 7 6 1 0 8 9 1 0 9 12 1 0 9 10 2 0 11 10 1 0 14 2 1 0 M END
6,617
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1.435638
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4,521
CC(C)(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1
RDKit 3D 21 22 0 0 0 0 0 0 0 0999 V2000 1.3454 -0.0228 0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7576 -0.3489 -0.3111 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7439 0.6650 0.3174 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0885 -1.8037 0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3943 -2.8549 -0.5364 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6345 -4.1710 -0.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5713 -4.5196 0.8194 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2597 -3.4594 1.4244 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0250 -2.1331 1.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5564 -3.8503 2.7740 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.8357 -5.7865 1.1995 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6660 -5.5920 -1.0370 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8428 -0.1968 -1.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0004 -0.6223 -2.5119 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1284 -0.4494 -3.8825 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1239 0.1455 -4.6652 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9714 0.5619 -3.9851 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8324 0.3968 -2.6081 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5550 1.3753 -4.9793 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.2107 0.3262 -5.9990 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7316 -1.0457 -4.7684 Br 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 2 1 1 0 2 3 1 0 4 9 2 0 5 6 2 0 5 4 1 0 6 7 1 0 7 11 1 0 7 8 2 0 8 10 1 0 9 8 1 0 12 6 1 0 13 2 1 0 14 13 2 0 15 14 1 0 16 17 1 0 16 15 2 0 17 18 2 0 18 13 1 0 19 17 1 0 20 16 1 0 21 15 1 0 M END
6,618
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0.46577
0.421541
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4,522
CC(C)(c1cc(Cl)c(O)c(Cl)c1)c1cc(Cl)c(O)c(Cl)c1
RDKit 3D 21 22 0 0 0 0 0 0 0 0999 V2000 1.0234 0.1228 -0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5313 0.1466 0.1553 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2717 -0.6770 -0.9253 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9840 1.6209 0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 2.1748 -0.8047 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1461 3.5265 -0.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6828 4.3855 0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 3.8152 1.2255 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5166 2.4693 1.1927 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2505 4.8341 2.5126 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9879 5.6988 0.3156 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1964 4.2052 -2.0071 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8262 -0.5018 1.5235 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1144 -0.4008 2.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4218 -1.0169 3.2725 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4762 -1.7594 3.9999 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1920 -1.8504 3.4472 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8736 -1.2367 2.2366 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9655 -2.7562 4.3058 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7404 -2.3679 5.1760 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0476 -0.8739 3.9437 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 4 1 0 2 13 1 0 3 2 1 0 4 9 2 0 5 6 2 0 5 4 1 0 6 7 1 0 7 11 1 0 7 8 2 0 8 10 1 0 9 8 1 0 12 6 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 21 1 0 15 16 2 0 16 20 1 0 17 16 1 0 17 19 1 0 18 17 2 0 M END
6,619
1.12943
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4,523
Cc1cc(C(C)(C)c2ccc(O)c(C)c2)ccc1O
RDKit 3D 19 20 0 0 0 0 0 0 0 0999 V2000 1.6246 1.3888 -1.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 0.8064 -0.8066 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9536 1.5091 0.3641 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8587 0.9637 1.2718 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4376 -0.2814 1.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1261 -1.0115 -0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2075 -0.4375 -1.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7766 -2.3655 -0.4792 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7582 -2.1251 -1.6515 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5988 -2.9398 0.6997 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6861 -3.3967 -0.8355 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6141 -3.5978 0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6116 -4.5429 -0.1746 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6863 -5.3241 -1.3428 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7363 -5.1456 -2.2407 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7236 -4.1931 -1.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7475 -6.2750 -1.6523 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4705 -4.7260 0.7994 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4197 2.7358 0.6669 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 19 1 0 3 4 1 0 5 4 2 0 6 5 1 0 7 2 1 0 7 6 2 0 8 6 1 0 8 10 1 0 9 8 1 0 11 8 1 0 11 12 2 0 13 12 1 0 13 18 1 0 14 13 2 0 15 16 2 0 15 14 1 0 16 11 1 0 17 14 1 0 M END
6,620
-1.590769
0.303622
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4,524
O=S(=O)(c1ccccc1)c1ccc(Cl)cc1
RDKit 3D 16 17 0 0 0 0 0 0 0 0999 V2000 -1.6896 -0.2022 0.1078 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0692 -0.0723 -1.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3226 -0.0616 -1.2275 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0768 -0.1853 -0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4701 -0.3035 1.1929 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9226 -0.3126 1.2701 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8759 -0.1715 -0.1669 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2371 0.5286 -1.4100 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3919 0.2525 1.1447 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3382 -1.9015 -0.3824 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 -2.4190 -1.6715 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8342 -3.7544 -1.8409 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0556 -4.5470 -0.7134 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9353 -4.0296 0.5776 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5748 -2.6936 0.7423 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5051 -6.2293 -0.9234 Cl 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 2 0 8 7 2 0 10 7 1 0 10 15 1 0 11 10 2 0 12 11 1 0 12 13 2 0 13 14 1 0 14 15 2 0 16 13 1 0 M END
6,621
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4,525
CC(C)(c1ccc(O)cc1)c1ccc(O)cc1
RDKit 3D 17 18 0 0 0 0 0 0 0 0999 V2000 1.2184 -0.3881 0.1593 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6312 -0.0460 -0.3729 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5276 0.2458 0.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1305 -1.2591 -1.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5453 -1.5488 -2.4265 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9210 -2.6618 -3.1737 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9102 -3.5253 -2.6908 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5107 -3.2576 -1.4602 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1191 -2.1396 -0.7232 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3274 -4.6340 -3.3782 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6313 1.2154 -1.2603 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7935 1.5640 -1.9663 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8653 2.7209 -2.7374 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7573 3.5706 -2.8264 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5883 3.2444 -2.1381 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5355 2.0826 -1.3672 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7623 4.7207 -3.5698 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 4 9 1 0 4 2 1 0 5 4 2 0 6 7 2 0 6 5 1 0 7 8 1 0 8 9 2 0 10 7 1 0 11 2 1 0 12 11 2 0 13 12 1 0 14 13 2 0 14 15 1 0 15 16 2 0 16 11 1 0 17 14 1 0 M END
6,623
0.341495
0.035097
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4,526
CC(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1
RDKit 3D 17 18 0 0 0 0 0 0 0 0999 V2000 1.4578 -0.9609 0.2064 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3413 0.1733 -0.3471 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5238 -0.0198 -1.8586 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7111 -0.5455 -2.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8582 -0.7642 -3.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8046 -0.4580 -4.6068 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6107 0.0668 -4.1136 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4811 0.2838 -2.7434 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9815 -0.7312 -6.3368 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7944 1.5765 -0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6527 2.6765 -0.1941 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2228 3.9733 0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9101 4.1807 0.4977 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0359 3.1110 0.6621 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4853 1.8150 0.3939 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 5.8153 0.8352 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6516 0.0520 0.2316 O 0 0 0 0 0 0 0 0 0 0 0 0 2 10 1 0 2 1 1 0 2 17 1 0 3 2 1 0 4 3 2 0 5 4 1 0 6 7 1 0 6 5 2 0 7 8 2 0 8 3 1 0 9 6 1 0 10 15 1 0 11 10 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 15 14 2 0 M END
6,624
-0.589219
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2.61941
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5.809631
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4,527
O=S(=O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1
RDKit 3D 17 18 0 0 0 0 0 0 0 0999 V2000 -0.1592 0.8146 -0.9233 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2064 1.0258 -0.7448 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7145 1.1334 0.5512 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8875 1.0230 1.6705 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4776 0.8117 1.4879 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9914 0.7176 0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7567 0.4401 -0.0397 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9265 -0.1977 -1.3545 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2666 -0.1706 1.1979 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4728 2.0901 -0.1534 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6167 2.6898 -1.4056 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1740 3.9638 -1.4961 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5794 4.6134 -0.3289 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4495 4.0111 0.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8925 2.7369 1.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2776 6.2176 -0.4398 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4319 1.4019 0.7785 Cl 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 17 1 0 3 4 2 0 5 4 1 0 6 5 2 0 7 6 1 0 7 9 2 0 8 7 2 0 10 7 1 0 10 15 1 0 11 10 2 0 12 11 1 0 12 13 2 0 13 14 1 0 14 15 2 0 16 13 1 0 M END
6,625
1.591234
2.924422
0.178701
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5.368806
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4,528
O=S(=O)(c1ccc(O)cc1)c1ccc(O)cc1
RDKit 3D 17 18 0 0 0 0 0 0 0 0999 V2000 -1.0742 -0.5329 -1.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3072 -0.4250 -1.1651 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0862 -0.4074 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4883 -0.4832 1.2556 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8961 -0.5911 1.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6786 -0.6209 0.1926 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0358 -0.7269 0.2251 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8718 -0.2672 -0.1289 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1668 0.3956 -1.4109 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3541 0.2738 1.1536 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4792 -1.9522 -0.2548 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6823 -2.5183 -1.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1556 -3.8239 -1.6136 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4252 -4.5590 -0.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2302 -3.9820 0.8107 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7591 -2.6790 0.9075 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8874 -5.8394 -0.4846 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 1 1 0 2 3 2 0 3 4 1 0 4 5 2 0 6 7 1 0 6 5 1 0 8 3 1 0 8 10 2 0 9 8 2 0 11 8 1 0 11 16 1 0 12 11 2 0 13 12 1 0 13 14 2 0 14 15 1 0 15 16 2 0 17 14 1 0 M END
6,626
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5.347037
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4,530
CC(C)(OO)c1ccccc1
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 1.1314 -0.3481 -0.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6552 -0.5512 -0.1789 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 0.3132 0.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9986 -2.0445 -0.0976 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7608 -2.8578 -1.2182 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0392 -4.2240 -1.1873 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5560 -4.8082 -0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7933 -4.0125 1.0912 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5210 -2.6426 1.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9806 -0.0594 -1.5029 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4163 -0.1360 -1.7019 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 4 1 0 2 3 1 0 4 9 2 0 5 6 2 0 5 4 1 0 6 7 1 0 7 8 2 0 9 8 1 0 10 2 1 0 11 10 1 0 M END
6,629
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1.153951
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