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
7,085
CC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@@H]3C=C(Cl)C4=CC(=O)[C@@H]5C[C@@H]5[C@@]4(C)[C@@H]3CC[C@@]21C
RDKit 3D 29 33 0 0 1 0 0 0 0 0999 V2000 3.3743 2.7222 6.1157 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6237 1.4389 5.3522 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0049 0.4200 5.5919 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7273 1.3904 4.2604 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3723 2.7152 3.8145 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7231 2.3243 3.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0773 0.8957 3.6794 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9541 0.5187 4.7077 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6955 -1.0019 4.7367 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0139 -1.7698 4.5498 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6512 -1.5895 3.1462 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3808 -0.1434 2.5591 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4697 -0.1403 1.3475 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6154 -1.1053 0.4328 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5068 -2.2398 0.7227 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4435 -2.6790 -0.1426 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5197 -3.6203 0.2305 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5098 -3.7595 -0.4775 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3694 -4.3431 1.5249 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1454 -5.2373 1.6784 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2279 -3.9574 2.4523 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3101 -2.7652 2.1457 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8414 -3.2629 2.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7694 -1.0527 -1.1156 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.4118 0.9747 6.1149 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1639 0.7204 3.0942 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9877 1.1940 2.6133 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4233 2.1649 3.0713 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4795 0.3451 1.4747 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 2 1 1 0 4 26 1 6 4 8 1 0 4 2 1 0 5 4 1 0 7 6 1 6 6 5 1 0 7 8 1 0 8 9 1 0 8 25 1 1 10 9 1 0 11 10 1 1 12 11 1 0 12 7 1 0 12 13 1 6 14 15 1 0 14 13 2 0 15 22 1 0 16 17 1 0 16 15 2 0 17 19 1 0 18 17 2 0 19 20 1 6 19 21 1 0 21 20 1 6 22 23 1 6 22 21 1 0 22 11 1 0 24 14 1 0 27 28 2 0 27 26 1 0 29 27 1 0 M END
9,880
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1.673048
3.76568
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7,088
FC(F)(F)[C@@]1(F)OC1(F)F
RDKit 3D 10 10 0 0 1 0 0 0 0 0999 V2000 -0.0857 0.9254 -0.1396 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8771 -0.2970 -0.0984 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4689 -0.3410 0.2277 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7424 -0.5897 0.8707 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2392 -0.9035 -1.2277 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0693 2.0113 0.9299 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4393 1.5159 2.1152 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1622 2.5289 1.0393 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9176 2.9926 0.5831 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3170 1.4155 -1.3247 F 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 6 1 2 1 0 1 3 1 0 1 6 1 0 2 3 1 0 2 4 1 0 5 2 1 0 6 8 1 0 6 7 1 0 9 6 1 0 M END
9,883
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0.22603
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1.061244
10.484547
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7,094
CO[C@H](O)C(F)(F)F
RDKit 3D 8 7 0 0 1 0 0 0 0 0999 V2000 4.9124 0.9390 -0.4687 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1980 0.9061 -1.7011 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1353 0.0038 -1.7067 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3449 0.2798 -2.9946 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0007 1.5711 -3.1071 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0802 -0.0609 -4.0785 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2193 -0.4567 -3.0154 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5338 -1.3377 -1.6569 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 3 8 1 6 4 3 1 0 5 4 1 0 6 4 1 0 7 4 1 0 M END
9,892
1.458169
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1.967383
9.853243
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7,095
COC(=O)C(F)(F)F
RDKit 3D 8 7 0 0 0 0 0 0 0 0999 V2000 1.1321 0.3447 0.1641 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5573 0.2914 0.3864 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0300 -0.8926 0.7797 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3945 -1.8993 0.9629 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5591 -0.7987 0.9792 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1607 -0.4315 -0.1666 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8538 0.1146 1.9219 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0482 -1.9805 1.3600 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 8 1 0 5 7 1 0 6 5 1 0 M END
9,893
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1.708225
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CC1=C(C=O)C(C)(C)CCC1
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 0.9760 -0.2656 -0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4786 -0.0793 -0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1420 1.1091 0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6803 1.2226 -0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3240 -0.1409 -0.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6720 -1.3136 0.3606 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2067 -1.4074 -0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2010 1.7063 1.3602 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1241 2.2312 -1.1028 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3623 2.3578 0.1701 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8262 3.4704 0.3725 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 10 1 0 4 3 1 0 4 8 1 0 5 4 1 0 5 6 1 0 7 2 1 0 7 6 1 0 9 4 1 0 10 11 2 0 M END
9,895
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5.104856
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7,098
C=CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21C
RDKit 3D 22 25 0 0 1 0 0 0 0 0999 V2000 0.5410 1.3960 -1.8397 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3190 0.1600 -1.3304 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3221 -0.9085 -0.8429 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4390 -0.4567 0.4214 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4952 -0.0250 1.5726 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5373 1.0246 1.1005 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2638 0.4969 -0.1458 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3739 1.3508 -0.7822 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5370 0.7573 -2.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3573 -0.2397 -2.4558 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8815 -1.7143 -2.3962 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9373 -2.7557 -2.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9455 -3.1792 -4.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8864 0.0056 -3.7796 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5010 1.3734 2.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7353 1.8875 3.4733 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6553 0.9302 3.9188 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5426 0.5458 5.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5708 -0.3161 5.7362 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7560 -0.3501 4.7645 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2691 -0.6257 3.3385 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2960 0.4573 2.8252 C 0 0 2 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 2 7 1 0 3 4 1 0 5 4 1 6 5 22 1 0 6 5 1 0 6 15 1 1 7 6 1 0 7 8 1 6 9 8 1 0 10 14 1 6 10 11 1 0 10 9 1 0 10 2 1 0 12 11 1 0 13 12 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 20 19 1 0 21 20 1 0 22 21 1 1 22 17 1 0 M END
9,896
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0.163268
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7,100
CC[C@H](F)C(=O)O
RDKit 3D 7 6 0 0 1 0 0 0 0 0999 V2000 1.0713 -0.2458 0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5920 -0.1209 -0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0285 1.0014 -0.9844 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5581 0.7810 -2.4275 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8618 -0.2057 -3.0506 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7907 1.7626 -2.9323 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5070 2.2348 -0.5276 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 7 1 1 3 2 1 0 4 3 1 0 5 4 2 0 6 4 1 0 M END
9,898
0.171636
0.981515
2.95904
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7.548438
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7,101
O=C(O)c1ccccc1C(F)(F)F
RDKit 3D 13 13 0 0 0 0 0 0 0 0999 V2000 -0.5742 -1.2293 0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4005 -0.1079 0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8427 1.1654 -0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5404 1.3311 -0.1225 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3869 0.2009 -0.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8031 -1.0706 -0.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8968 0.1911 -0.2899 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4566 -0.6759 -0.9184 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6150 1.1331 0.3540 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0741 2.7366 -0.2459 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1037 3.6481 -0.4168 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7480 3.1105 0.8966 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9463 2.8687 -1.2604 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 2 1 0 4 3 2 0 5 4 1 0 5 6 2 0 6 1 1 0 7 5 1 0 7 9 1 0 8 7 2 0 10 4 1 0 10 12 1 0 11 10 1 0 13 10 1 0 M END
9,899
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7,102
C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CF
RDKit 3D 26 29 0 0 1 0 0 0 0 0999 V2000 2.3540 -0.5913 2.1167 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5329 -0.2436 1.1682 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3353 -0.9483 -0.2049 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5187 -2.4691 -0.1621 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8698 -2.8546 0.4072 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4588 -3.8795 0.0899 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4132 -1.9311 1.4183 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8274 -0.7777 1.8054 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4360 0.0112 2.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6213 1.4804 2.5499 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2801 2.0997 2.1432 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6321 1.3266 0.9479 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2883 2.0139 0.5801 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4407 3.5220 0.2823 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0962 4.2856 1.4372 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4362 3.5804 1.7676 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1437 4.5602 2.7209 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7225 5.9638 2.1928 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6354 5.7374 1.1000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5482 6.8204 1.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1407 7.3113 2.1488 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9865 7.2485 -0.2365 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9082 8.0835 -0.0540 F 0 0 0 0 0 0 0 0 0 0 0 0 4.1825 5.8098 -0.2239 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1424 4.3501 2.6521 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7226 1.3819 -0.5714 O 0 0 0 0 0 0 0 0 0 0 0 0 2 8 1 0 2 1 1 1 3 4 1 0 3 2 1 0 4 5 1 0 5 7 1 0 6 5 2 0 7 8 2 0 8 9 1 0 10 9 1 0 11 10 1 6 12 2 1 0 12 11 1 0 12 13 1 1 14 13 1 0 14 15 1 0 15 16 1 0 15 25 1 1 16 11 1 0 16 17 1 1 18 17 1 0 19 24 1 6 19 20 1 0 19 15 1 0 19 18 1 0 20 21 2 0 22 23 1 0 22 20 1 0 13 26 1 6 M END
9,900
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C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
RDKit 3D 23 26 0 0 1 0 0 0 0 0999 V2000 2.2792 0.0277 2.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 0.1067 1.3112 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1804 -0.7737 0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2655 -2.2812 0.3269 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5972 -2.6715 0.9465 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0977 -3.7759 0.7803 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2207 -1.6580 1.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7196 -0.4232 2.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3646 0.4862 3.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6277 1.8921 2.4913 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3452 2.5120 1.9218 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7410 1.5844 0.8274 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5140 2.2281 0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7835 3.6526 -0.3918 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3397 4.5622 0.7159 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6038 3.8954 1.3093 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2456 4.9988 2.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8785 6.3260 1.4572 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9399 5.9498 0.2653 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7051 5.8415 -0.9906 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3205 5.7903 -2.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9680 6.9921 0.1295 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2457 4.8403 1.7689 C 0 0 0 0 0 0 0 0 0 0 0 0 2 8 1 0 2 1 1 1 3 4 1 0 3 2 1 0 4 5 1 0 5 7 1 0 6 5 2 0 7 8 2 0 8 9 1 0 10 9 1 0 11 10 1 6 12 2 1 0 12 11 1 0 12 13 1 1 14 13 1 0 14 15 1 0 15 16 1 0 15 23 1 1 16 11 1 0 16 17 1 1 18 17 1 0 19 20 1 0 19 15 1 0 19 18 1 0 21 20 3 0 19 22 1 6 M END
9,901
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CC[C@](C)(O)C1=C[C@@H]2CC[C@H]3CC(=O)/C(=C\O)C[C@]3(C)[C@@H]2C[C@@H]1C
RDKit 3D 24 26 0 0 1 0 0 0 0 0999 V2000 1.3091 -1.3683 1.7625 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4513 0.0601 -0.0881 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3220 -1.3057 0.6000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9654 -2.4262 -0.4025 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7662 -2.3400 -1.7104 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4072 -1.0037 -2.4069 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4663 0.1463 -1.4301 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2088 0.9443 1.1403 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8272 1.1352 1.7735 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6570 1.3188 0.7782 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8583 2.6138 -0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5097 1.5363 1.6345 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0437 -1.0454 -3.1473 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -2.2742 -4.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1774 -3.5548 -3.2659 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6207 -3.5563 -2.6830 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8923 -4.9328 -1.9709 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6859 -5.8387 -1.7956 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4830 -6.4652 -0.6182 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4792 -7.3390 -0.3745 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7829 -6.0119 -2.9663 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0010 -6.9406 -3.0988 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8611 -4.8737 -3.9887 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6941 -3.4280 -3.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 3 1 1 1 4 3 1 0 5 4 1 1 6 5 1 0 6 7 1 0 7 2 2 0 8 9 1 0 10 2 1 0 10 12 1 0 10 9 1 0 10 11 1 6 6 13 1 1 15 14 1 6 14 13 1 0 15 16 1 0 16 24 1 6 16 17 1 0 16 5 1 0 17 18 1 0 18 19 2 0 19 20 1 0 21 18 1 0 22 21 2 0 23 15 1 0 23 21 1 0 M END
9,902
2.356239
1.679427
1.39147
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7,105
C[C@@]12CC[C@@H]3[C@@H](CCC4=CC(=O)CC[C@H]43)[C@@H]1CC[C@@H]2O
RDKit 3D 20 23 0 0 1 0 0 0 0 0999 V2000 0.4620 0.9274 0.7183 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8476 0.2634 0.6339 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8574 -1.0382 1.4739 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1853 -2.2215 0.7603 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8892 -2.5060 -0.5779 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8190 -1.2780 -1.5156 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3529 0.0003 -0.8233 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9113 0.0418 -0.7303 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2641 0.7430 0.6029 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9292 1.2608 1.1461 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0102 1.3973 2.5595 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4112 -1.0646 -2.1376 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4064 -2.3723 -2.2912 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4905 -3.5661 -2.4532 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4642 -4.3523 -3.5491 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3079 -5.5499 -3.7115 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2676 -6.2359 -4.7242 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2008 -5.9086 -2.5286 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6359 -4.6701 -1.7383 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4326 -3.8214 -1.2896 C 0 0 1 0 0 0 0 0 0 0 0 0 2 1 1 6 2 10 1 0 2 3 1 0 4 3 1 0 5 4 1 1 6 7 1 0 6 5 1 0 7 8 1 1 7 2 1 0 8 9 1 0 9 10 1 0 10 11 1 1 6 12 1 1 13 12 1 0 14 13 1 0 14 20 1 0 15 14 2 0 16 15 1 0 16 18 1 0 17 16 2 0 18 19 1 0 20 19 1 6 20 5 1 0 M END
9,904
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3.386718
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5.104856
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7,106
O=C(c1ccccc1)C(F)(F)F
RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 -1.5360 0.0397 -0.2922 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8970 1.2346 0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4848 1.2659 0.2206 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2392 0.0909 0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5874 -1.1080 -0.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7912 -1.1330 -0.4543 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7137 0.0339 0.2266 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3718 -0.9777 0.0865 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4686 1.3397 0.6029 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0158 1.8287 1.7798 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7784 1.1241 0.7143 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2710 2.2895 -0.3394 F 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 7 9 1 0 8 7 2 0 9 11 1 0 9 10 1 0 12 9 1 0 M END
9,905
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Fc1c(F)c(F)c(C(F)(F)F)c(F)c1F
RDKit 3D 15 15 0 0 0 0 0 0 0 0999 V2000 -0.6494 1.2394 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7477 1.1897 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4239 -0.0308 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7085 -1.2238 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6852 -1.1987 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3452 0.0243 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6816 0.0212 -0.0030 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3744 -2.3419 -0.0003 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3532 -2.3892 0.0029 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7590 -0.0546 0.0033 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4943 2.2961 0.0007 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4522 2.5221 -0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6770 3.6165 -0.0055 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2482 2.5824 -1.0906 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2487 2.5863 1.0827 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 11 1 0 2 3 1 0 3 10 1 0 4 3 2 0 4 9 1 0 5 4 1 0 6 1 1 0 6 5 2 0 7 6 1 0 8 5 1 0 12 1 1 0 12 15 1 0 13 12 1 0 14 12 1 0 M END
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C[C@]12CC[C@H]3[C@H](CC[C@H]4C[C@@H](F)CC[C@@]43C)[C@H]1CC[C@@H]2O
RDKit 3D 21 24 0 0 1 0 0 0 0 0999 V2000 2.7717 -0.5630 -1.8937 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1201 -0.2474 -1.2068 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8749 0.7983 -0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4446 2.1829 -0.5987 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4315 2.7227 -1.6259 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6726 1.7395 -2.7651 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1327 0.3766 -2.2175 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5233 -0.6210 -3.3156 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2110 -1.8457 -2.6987 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4101 -2.5440 -1.5727 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8024 -1.5116 -0.5678 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9271 -2.2194 0.5111 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0766 -3.7474 0.5076 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7136 -4.3800 -0.8552 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4211 -3.6299 -2.0572 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1157 -4.7420 -2.9022 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4680 -6.0615 -2.4606 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2561 -5.8320 -0.9610 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3751 -6.7468 -0.3184 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1837 -4.3797 -1.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9394 3.9276 -2.1479 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 11 1 0 2 3 1 0 4 3 1 0 5 4 1 0 7 6 1 6 6 5 1 0 7 2 1 0 8 9 1 0 8 7 1 0 10 9 1 6 10 11 1 0 11 12 1 6 13 12 1 0 14 20 1 6 14 13 1 0 15 10 1 0 15 14 1 0 16 17 1 0 15 16 1 1 17 18 1 0 18 14 1 0 18 19 1 6 5 21 1 6 M END
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Cc1c2cccc(F)c2nc2c1ccc1ccccc12
RDKit 3D 20 23 0 0 0 0 0 0 0 0999 V2000 0.8324 0.0562 -0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3442 0.0832 -0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0719 1.3015 -0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4765 2.6008 -0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2506 3.7346 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6668 3.6566 -0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2617 2.4256 -0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5103 1.2088 -0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1876 0.0498 -0.0284 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4981 -1.0887 -0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0590 -1.1275 -0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4070 -2.4144 -0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1188 -3.5719 -0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5582 -3.5766 -0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2940 -4.7812 -0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6783 -4.7630 -0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3651 -3.5354 -0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6632 -2.3409 -0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2544 -2.3394 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6007 2.3344 -0.0279 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 8 1 0 3 2 2 0 4 3 1 0 5 4 2 0 5 6 1 0 6 7 2 0 7 20 1 0 8 9 2 0 8 7 1 0 10 9 1 0 10 11 2 0 11 12 1 0 11 2 1 0 13 12 2 0 14 19 2 0 14 13 1 0 15 14 1 0 16 15 2 0 17 16 1 0 17 18 2 0 18 19 1 0 19 10 1 0 M END
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7,114
O/N=C(/c1ccccc1)[C@@H](O)c1ccccc1
RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 -1.5612 -2.1134 -0.0964 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2905 -1.2951 1.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1558 -0.4815 1.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7222 -0.4741 -0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4425 -1.2962 -1.1808 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6893 -2.1113 -1.1872 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9414 0.4522 -0.1438 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4926 0.8314 1.2386 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1644 0.0254 1.9844 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3064 -1.2512 1.3942 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3034 2.2028 1.7768 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1991 2.9823 1.3941 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0135 4.2608 1.9208 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9305 4.7856 2.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0345 4.0199 3.2169 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2202 2.7428 2.6966 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9779 -0.0498 -0.9773 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 5 4 1 0 6 5 2 0 6 1 1 0 7 4 1 0 7 8 1 0 8 11 1 0 8 9 2 0 10 9 1 0 11 16 1 0 12 11 2 0 12 13 1 0 13 14 2 0 14 15 1 0 16 15 2 0 7 17 1 6 M END
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COc1ccc2c(c1)c(CCN)c(C)n2Cc1ccccc1
RDKit 3D 22 24 0 0 0 0 0 0 0 0999 V2000 0.7811 0.1771 0.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2672 0.3096 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0454 1.4453 -0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4145 1.0050 -0.1747 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4032 -0.4159 -0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0787 -0.8246 -0.0530 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6251 -2.1983 0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3405 -2.6872 1.4675 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0304 -2.1766 2.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7791 -2.6729 3.8532 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8380 -3.6860 4.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1443 -4.1988 2.9473 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3931 -3.6985 1.6688 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5856 -1.1530 -0.2109 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7946 -0.4639 -0.3106 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8191 0.9464 -0.3414 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6366 1.6826 -0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9734 1.6876 -0.4358 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2077 1.0018 -0.5098 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5879 2.8761 -0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5165 3.4802 -1.5061 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1574 4.9016 -1.4370 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 5 2 0 4 3 1 0 5 6 1 0 6 2 1 0 6 7 1 0 7 8 1 0 8 13 1 0 8 9 2 0 9 10 1 0 10 11 2 0 12 11 1 0 13 12 2 0 14 5 1 0 15 14 2 0 16 15 1 0 16 17 2 0 17 4 1 0 18 16 1 0 19 18 1 0 20 3 1 0 21 22 1 0 21 20 1 0 M END
9,925
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7,116
CN(C)Cc1cc(-c2ccccc2)oc1-c1ccccc1
RDKit 3D 21 23 0 0 0 0 0 0 0 0999 V2000 1.0338 -1.3300 2.1737 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4429 -1.6876 2.0665 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6614 -2.6461 0.9896 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2711 -0.4808 1.9269 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7553 -0.7308 1.9369 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5783 -0.9780 3.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8782 -1.0548 2.5879 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8994 -0.8621 1.2322 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6145 -0.6596 0.7985 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1926 -0.9182 0.5651 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2926 -0.6803 -0.8185 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5258 -0.7345 -1.4605 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6863 -1.0259 -0.7384 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5980 -1.2629 0.6347 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3663 -1.2108 1.2831 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3633 -1.1101 4.4558 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4064 -0.8270 5.3586 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2015 -0.9336 6.7311 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9553 -1.3207 7.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9186 -1.6123 6.3425 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1158 -1.5169 4.9659 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 5 1 0 4 2 1 0 5 6 2 0 6 16 1 0 7 6 1 0 8 7 1 0 9 8 2 0 9 5 1 0 10 8 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 21 1 0 16 17 2 0 17 18 1 0 18 19 2 0 20 19 1 0 21 20 2 0 M END
9,927
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7,117
CN(C)CCc1cc(-c2ccccc2)oc1-c1ccccc1
RDKit 3D 22 24 0 0 0 0 0 0 0 0999 V2000 5.0783 1.2809 -0.8925 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2989 -0.1561 -0.9998 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3065 -0.4460 -2.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6435 -0.7746 0.2799 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4612 -0.8226 1.2695 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7935 -1.6289 2.4972 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3663 -1.2283 3.6879 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5964 -2.3325 4.4748 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1685 -3.4415 3.7992 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6724 -3.0508 2.5826 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2988 -4.7281 4.4698 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7856 -4.8116 5.7868 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9061 -6.0466 6.4196 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5444 -7.2206 5.7562 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0595 -7.1479 4.4475 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9381 -5.9173 3.8094 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8048 0.0459 4.2584 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1638 1.2596 3.9501 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6077 2.4598 4.5013 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6894 2.4754 5.3837 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3217 1.2745 5.7136 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8878 0.0738 5.1583 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 5 6 1 0 6 10 1 0 6 7 2 0 7 17 1 0 7 8 1 0 9 11 1 0 9 8 1 0 10 9 2 0 11 12 2 0 12 13 1 0 14 13 2 0 15 14 1 0 16 15 2 0 16 11 1 0 17 22 1 0 18 17 2 0 18 19 1 0 19 20 2 0 20 21 1 0 22 21 2 0 M END
9,929
0.376382
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7,118
CN(C)CCCc1cc(-c2ccccc2)oc1-c1ccccc1
RDKit 3D 23 25 0 0 0 0 0 0 0 0999 V2000 0.7905 -0.1917 -1.5358 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2170 -0.0905 -1.2576 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4957 1.0593 -0.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7490 -1.3394 -0.7078 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2775 -1.4501 -0.7885 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8100 -1.3930 -2.2349 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3104 -1.4302 -2.3276 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1457 -2.4995 -2.5852 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4495 -2.0617 -2.6144 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4576 -0.7172 -2.3666 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1661 -0.2946 -2.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7505 -0.0469 -2.3396 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9441 -0.7683 -2.5237 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1755 -0.1179 -2.4964 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2439 1.2605 -2.2851 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0638 1.9860 -2.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8306 1.3421 -2.1276 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9483 -3.9168 -2.8756 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8026 -4.6100 -2.4415 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6266 -5.9581 -2.7471 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5940 -6.6504 -3.4772 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7442 -5.9786 -3.8983 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9207 -4.6295 -3.6049 C 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 6 5 1 0 7 6 1 0 7 11 1 0 8 7 2 0 9 8 1 0 9 10 1 0 10 12 1 0 10 11 2 0 12 17 2 0 13 14 2 0 13 12 1 0 14 15 1 0 15 16 2 0 17 16 1 0 18 8 1 0 18 19 2 0 20 19 1 0 21 20 2 0 22 23 2 0 22 21 1 0 23 18 1 0 M END
9,931
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O=C(O)c1ccccc1F
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.6245 -1.2426 -0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4214 -0.0978 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8292 1.1610 0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5551 1.2433 0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3900 0.1264 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7615 -1.1259 -0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8979 0.1447 -0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5443 -0.8736 -0.0929 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5150 1.3409 0.0878 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1031 2.4944 0.1884 F 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 1 2 1 0 2 3 2 0 4 3 1 0 4 10 1 0 5 4 2 0 6 5 1 0 7 5 1 0 7 9 1 0 8 7 2 0 M END
9,935
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7,124
O=[N+]([O-])c1ccc(F)cc1O
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.4028 -0.0623 -0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7681 1.1625 -0.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6335 1.2424 -0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4307 0.0703 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7753 -1.1696 0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6052 -1.2101 0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2132 -2.4036 0.0764 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7645 0.0710 0.0410 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2411 2.5495 -0.1727 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5247 3.5398 -0.2678 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4922 2.6251 -0.1319 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 8 1 0 4 5 2 0 6 5 1 0 6 7 1 0 9 11 1 0 9 3 1 0 10 9 2 0 M CHG 2 9 1 11 -1 M END
9,937
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7,126
CCC(=O)N1[C@@H]2CC[C@H]1CN(C/C=C/c1ccccc1)C2
RDKit 3D 21 23 0 0 1 0 0 0 0 0999 V2000 2.7056 -1.6465 -1.8284 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8585 -1.5908 -0.3087 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8188 -2.6633 0.2148 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4680 -3.3793 -0.5444 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8884 -2.8076 1.5738 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4087 -1.9251 2.6454 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0517 -2.9535 3.7476 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0257 -4.1426 3.4902 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8333 -3.7140 2.2415 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0867 -2.8836 2.5995 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7903 -1.7185 3.4396 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5801 -0.9943 3.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0735 -1.8118 4.8724 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3610 -0.4611 5.4715 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7529 0.0221 6.5658 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9940 1.3105 7.2338 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2009 1.6657 8.3391 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3854 2.8784 9.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3721 3.7666 8.5729 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1721 3.4279 7.4774 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9877 2.2168 6.8181 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 4 3 2 0 5 9 1 0 5 6 1 0 6 12 1 1 6 7 1 0 8 7 1 0 9 10 1 1 9 8 1 0 10 11 1 0 11 13 1 0 12 11 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 19 18 2 0 20 19 1 0 21 16 1 0 21 20 2 0 M END
9,942
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7,127
O=C(CF)Nc1ccc(-c2ccccc2)cc1
RDKit 3D 17 18 0 0 0 0 0 0 0 0999 V2000 -1.5421 -1.2039 1.1993 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3936 -1.7510 1.7742 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4016 1.2937 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0108 -0.4996 0.2253 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1551 0.0418 -0.3433 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4164 -0.3049 0.1386 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3533 -0.1298 -0.2879 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6369 1.1763 -0.7194 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8894 1.5421 -1.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9101 0.5826 -1.2702 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6474 -0.7271 -0.8432 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3911 -1.0740 -0.3618 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2064 0.8649 -1.7482 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7099 2.0397 -2.2239 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1205 3.1061 -2.3317 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1748 1.9508 -2.6528 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7041 0.6715 -2.4726 F 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 8 7 2 0 9 8 1 0 10 9 2 0 10 11 1 0 11 12 2 0 12 7 1 0 13 10 1 0 14 13 1 0 15 14 2 0 16 17 1 0 16 14 1 0 M END
9,945
0.812755
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7,128
O[C@H](CF)c1ccccc1
RDKit 3D 10 10 0 0 1 0 0 0 0 0999 V2000 -1.5935 -0.0858 0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9522 1.1290 0.3727 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4332 1.2235 0.2507 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2024 0.1129 -0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5480 -1.1001 -0.3808 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8395 -1.1976 -0.2555 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7074 0.2929 -0.2836 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5469 -0.9539 -0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3533 -1.8648 -1.0789 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0477 0.8345 -1.5611 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 9 8 1 0 7 10 1 6 M END
9,946
-0.467693
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1.349115
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6.481752
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7,129
O=C(CF)c1ccccc1
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.7159 -0.1107 -0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0935 1.0263 0.4822 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2976 1.0982 0.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0798 0.0292 0.0782 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4432 -1.1107 -0.4439 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9440 -1.1818 -0.4976 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5710 0.0409 0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2214 -0.8493 -0.4584 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3702 1.2158 0.6447 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7849 1.8172 1.7536 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 4 1 0 7 9 1 0 8 7 2 0 9 10 1 0 M END
9,947
-1.761689
1.106288
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5.232749
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7,130
O=C(Cc1ccccc1)c1ccccc1
RDKit 3D 15 16 0 0 0 0 0 0 0 0999 V2000 -1.4586 1.6121 2.4299 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1197 1.9981 2.4957 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8556 1.2588 1.8234 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5086 0.1278 1.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8401 -0.2508 1.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8149 0.4854 1.6852 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5662 -0.6675 0.3215 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4924 -2.1684 0.6211 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8782 -2.9022 -0.1407 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1503 -2.7200 1.8483 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1310 -4.1124 2.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7323 -4.6856 3.1488 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3563 -3.8733 4.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3748 -2.4879 3.9312 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7781 -1.9131 2.8093 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 2 1 0 4 3 2 0 5 4 1 0 5 6 2 0 6 1 1 0 7 8 1 0 7 4 1 0 8 10 1 0 9 8 2 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 14 13 1 0 15 14 2 0 M END
9,948
1.328693
1.105997
2.218919
-6.43005
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4.873559
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7,131
CCCN(CCC)CCCOC(=O)c1ccc(F)cc1
RDKit 3D 20 20 0 0 0 0 0 0 0 0999 V2000 6.8481 1.2558 -4.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7557 -0.1787 -3.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5752 -0.2126 -1.9627 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2493 -1.5377 -1.4266 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2632 -2.5685 -1.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6540 -2.3826 -1.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5940 -3.5434 -1.3808 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7943 -1.4589 -0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0920 -2.7337 0.4497 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4306 -2.5142 1.8075 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8765 -3.7456 2.3234 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6135 -4.0540 1.9426 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9375 -3.3513 1.2156 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1515 -5.3464 2.5195 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8577 -5.7808 2.1971 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3675 -6.9805 2.7023 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1902 -7.7368 3.5325 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4782 -7.3328 3.8708 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9570 -6.1298 3.3589 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7246 -8.9000 4.0259 F 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 8 1 0 5 4 1 0 5 6 1 0 7 6 1 0 8 9 1 0 9 10 1 0 10 11 1 0 12 11 1 0 12 14 1 0 13 12 2 0 14 19 2 0 15 14 1 0 15 16 2 0 16 17 1 0 17 18 2 0 17 20 1 0 19 18 1 0 M END
9,950
2.215584
0.36873
0.455858
-5.518469
-1.183695
4.334774
-25,284.9571
7,132
CCCCN(CCCC)CCCOC(=O)c1ccc(F)cc1
RDKit 3D 22 22 0 0 0 0 0 0 0 0999 V2000 2.5575 -2.3605 0.2471 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8268 -1.6611 -0.2491 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6650 -0.1416 -0.3718 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9119 0.5721 -0.9168 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2625 0.1715 -2.2858 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4318 0.8414 -3.2926 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5176 0.2013 -4.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4488 0.7098 -5.6666 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5758 2.1926 -6.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7006 0.2062 -2.5537 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3770 1.5967 -2.5627 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8774 1.4701 -2.8045 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5435 2.7527 -2.7572 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5591 3.4664 -3.9077 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0460 3.0849 -4.9433 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2810 4.7598 -3.7635 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8600 5.1729 -2.5548 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5265 6.3929 -2.4758 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6045 7.1871 -3.6161 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0395 6.8040 -4.8291 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3760 5.5832 -4.8949 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2507 8.3660 -3.5415 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 5 1 0 11 10 1 0 12 13 1 0 12 11 1 0 14 16 1 0 14 13 1 0 15 14 2 0 16 17 2 0 17 18 1 0 19 22 1 0 19 18 2 0 20 19 1 0 21 20 2 0 21 16 1 0 M END
9,952
-0.003787
-0.174181
1.344029
-5.518469
-1.213628
4.304841
-27,424.512297
7,133
Nc1cc(NCCc2ccc(O)c(O)c2)ccn1
RDKit 3D 18 19 0 0 0 0 0 0 0 0999 V2000 1.8736 -3.6882 -0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6089 -4.6378 -0.9749 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2620 -4.9298 -2.2866 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1748 -4.2725 -2.8925 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4504 -3.3331 -2.1681 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7883 -3.0277 -0.8396 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0332 -2.0260 -0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3819 -2.5818 0.4402 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1792 -3.7148 1.3251 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2194 -4.3778 1.9462 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5149 -3.8535 2.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4989 -4.5814 2.7209 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2788 -5.7688 3.3048 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0306 -6.2540 3.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9811 -5.6280 2.5647 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7809 -4.0650 2.8712 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8357 -4.5504 -4.1824 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9116 -5.8389 -3.0928 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 16 1 0 12 13 2 0 14 13 1 0 15 14 2 0 17 4 1 0 18 3 1 0 M END
9,954
3.523994
0.300809
-2.610042
-5.33071
-0.168711
5.162
-22,289.228636
7,135
Nc1cccnc1N
RDKit 3D 8 8 0 0 0 0 0 0 0 0999 V2000 -1.1777 -0.6835 0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0140 -1.4182 0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2317 -0.7480 0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1956 0.6693 -0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0666 1.3718 -0.0578 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0984 0.7024 -0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4104 1.3655 -0.0317 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4873 -1.3835 0.0472 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 2 1 0 3 8 1 0 4 7 1 0 4 3 2 0 5 4 1 0 5 6 2 0 6 1 1 0 M END
9,956
1.429307
-1.913538
0.133213
-5.300778
-0.027211
5.273566
-9,768.936873
7,136
Cc1ccc(N)cc1F
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 0.8944 0.1203 0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3968 0.0483 -0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1707 1.2096 -0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5533 1.2191 -0.1731 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2433 -0.0021 -0.2458 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4986 -1.1926 -0.2228 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1087 -1.1541 -0.1283 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6412 -0.0266 -0.2792 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5306 2.4032 -0.0151 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 3 9 1 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 M END
9,957
1.568237
-1.107047
-1.282158
-5.428671
0.206807
5.635478
-11,596.253814
7,137
Cc1ccc(O)c(O)c1
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 1.0416 -0.0244 0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5477 -0.0074 -0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2477 1.2038 -0.1683 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6331 1.2188 -0.2979 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3597 0.0195 -0.3376 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6728 -1.1882 -0.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2829 -1.1981 -0.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7199 0.0331 -0.4627 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3941 2.3660 -0.3940 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 5 6 1 0 6 7 2 0 7 2 1 0 8 5 1 0 9 4 1 0 M END
9,958
-1.516139
2.112859
0.086542
-5.447719
0.299325
5.747045
-11,483.175065
7,138
COC(=O)CF
RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 3.8094 -1.5527 0.8229 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6366 -0.6559 0.0592 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0190 0.4560 -0.3932 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8608 0.7323 -0.2041 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0174 1.2976 -1.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4088 2.4370 -1.6405 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 4 2 0 3 2 1 0 5 3 1 0 6 5 1 0 M END
9,959
1.936826
-2.436871
0.807914
-7.69538
0.076192
7.771572
-10,003.074665
7,140
CCOC(=O)C(F)F
RDKit 3D 8 7 0 0 0 0 0 0 0 0999 V2000 3.2791 0.5456 -1.6621 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1753 0.2704 -0.1706 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2308 -1.1565 0.1060 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4505 -1.6986 0.2272 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5068 -1.1290 0.1064 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3021 -3.1932 0.5596 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5245 -3.7687 0.5823 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7332 -3.3078 1.7954 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 6 1 0 5 4 2 0 6 7 1 0 6 8 1 0 M END
9,961
-2.459678
1.387522
-1.577019
-7.855927
-0.506132
7.349795
-13,773.352432
7,141
C[Si](C)(F)c1ccccc1
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 3.7679 -0.0501 -1.6843 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8400 0.0608 -0.0535 Si 0 0 0 0 0 4 0 0 0 0 0 0 0.9784 0.0255 -0.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4046 -1.2593 1.1576 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0056 -0.9000 2.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4309 -1.8713 3.2853 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2632 -3.2250 2.9905 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6688 -3.6041 1.7848 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2455 -2.6296 0.8808 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2213 1.4899 0.6453 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 10 1 0 2 4 1 0 3 2 1 0 4 5 2 0 5 6 1 0 7 6 2 0 8 7 1 0 9 4 1 0 9 8 2 0 M END
9,962
-0.38088
-1.586915
-0.691967
-6.76475
-0.3347
6.43005
-19,072.657786
7,142
O=C(O)c1cccc(C(F)(F)F)c1
RDKit 3D 13 13 0 0 0 0 0 0 0 0999 V2000 -0.9438 1.1573 0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4453 1.2790 0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2495 0.1398 -0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6487 -1.1242 -0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7343 -1.2422 -0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5354 -0.1015 0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4049 -2.5909 -0.1423 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5217 -3.5987 -0.2736 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1281 -2.8240 0.9774 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2668 -2.6633 -1.1820 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7468 0.1991 -0.1993 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4080 -0.6801 -0.6961 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3524 1.3117 0.2964 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 4 5 1 0 5 6 2 0 6 1 1 0 7 5 1 0 7 9 1 0 8 7 1 0 10 7 1 0 11 3 1 0 11 13 1 0 12 11 2 0 M END
9,963
-2.89332
3.79413
1.640664
-7.594698
-1.850374
5.744323
-20,622.030201
7,144
O=C(O)c1ccc(C(F)(F)F)cc1
RDKit 3D 13 13 0 0 0 0 0 0 0 0999 V2000 -0.6027 1.2182 -0.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7895 1.2943 -0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5458 0.1233 -0.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9134 -1.1240 -0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4729 -1.1958 0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2438 -0.0252 -0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7378 -0.1739 0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2855 -1.1496 0.4852 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4758 0.8585 -0.4565 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0518 0.1702 -0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5237 1.4321 -0.1954 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5884 -0.4078 0.9687 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5337 -0.5014 -1.1986 F 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 6 7 1 0 7 8 2 0 9 7 1 0 10 3 1 0 10 12 1 0 11 10 1 0 13 10 1 0 M END
9,966
1.366306
2.192656
-1.316656
-7.632794
-1.95922
5.673574
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7,146
O=C(O)c1cccc(F)c1
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.8349 1.1704 0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5533 1.2909 -0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3567 0.1429 -0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7622 -1.1248 -0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6183 -1.2154 0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4334 -0.0887 0.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1930 -2.4329 0.0324 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8543 0.1974 -0.1805 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5212 -0.7078 -0.6203 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4541 1.3390 0.2526 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 7 1 0 5 6 1 0 8 3 1 0 8 10 1 0 9 8 2 0 M END
9,968
-3.545895
2.942137
1.418455
-7.287209
-1.610914
5.676295
-14,151.082872
7,147
Nc1ccc(C(=O)O)cc1F
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.3913 0.0030 -0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7395 1.2327 -0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6630 1.3017 -0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3610 0.0789 -0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7323 -1.1444 -0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6718 -1.2005 -0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3042 -2.5519 -0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7202 -3.5626 0.2569 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6119 -2.6218 -0.4423 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7168 0.1507 -0.0072 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3624 2.4902 0.0335 N 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 3 11 1 0 4 10 1 0 5 4 2 0 6 7 1 0 6 5 1 0 7 8 2 0 9 7 1 0 M END
9,971
-0.218142
6.410536
-1.95056
-6.128004
-1.102061
5.025943
-15,657.406509
7,148
NNC(=O)c1ccc(F)cc1
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.5368 1.2707 0.0825 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8505 1.2810 0.2139 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5444 0.0880 0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8997 -1.1062 -0.2671 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4850 -1.0999 -0.3999 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2182 0.0808 -0.2139 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7049 0.0044 -0.3739 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2598 -0.9045 -0.9852 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4299 1.0206 0.2107 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8417 0.9327 0.2568 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8851 0.0914 0.1692 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 11 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 9 1 0 8 7 2 0 9 10 1 0 M END
9,972
0.488806
1.428832
0.891054
-6.889923
-1.112946
5.776977
-15,115.982077
7,150
Fc1cccc(CCl)c1
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 -0.8061 1.1675 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5864 1.2299 -0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3484 0.0544 -0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6996 -1.1859 -0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6878 -1.2215 -0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4596 -0.0654 0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3060 -2.4205 0.0082 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8462 0.1182 -0.1446 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6074 0.1849 1.5256 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 7 1 0 5 6 1 0 8 3 1 0 8 9 1 0 M END
9,974
-0.79412
1.104635
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-6.865432
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5.874938
-22,596.146155
7,151
COc1cccc(F)c1
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 2.5038 -1.2826 0.6495 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1453 0.0735 0.4338 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9080 1.0439 1.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4957 2.3602 0.7577 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2187 3.4026 1.3117 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3400 3.1997 2.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7327 1.8858 2.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0315 0.8026 1.8149 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8169 4.6678 1.0635 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 3 8 2 0 4 3 1 0 4 5 2 0 5 6 1 0 6 7 2 0 8 7 1 0 9 5 1 0 M END
9,975
0.884176
-2.544781
0.556215
-6.098071
-0.059865
6.038206
-12,136.414574
7,153
O=C(CF)Nc1ccccn1
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.8948 -1.4192 0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6200 -0.2229 0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9028 0.9671 -0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4354 1.0329 -0.0877 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1171 -0.1157 -0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4906 -1.3766 -0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5111 -0.0608 -0.1191 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4146 1.0017 -0.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6060 0.7604 -0.2016 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8737 2.4300 -0.1937 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9423 3.2953 -0.2441 F 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 5 1 0 8 7 1 0 9 8 2 0 10 8 1 0 11 10 1 0 M END
9,977
-5.083764
-3.106293
0.227662
-6.547059
-1.083013
5.464046
-15,116.639434
7,154
O=C(O)[C@@H](F)Cc1ccccc1
RDKit 3D 12 12 0 0 1 0 0 0 0 0999 V2000 -2.3797 0.3336 0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5122 1.1707 -0.6142 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1332 0.9783 -0.5318 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3992 -0.0498 0.2585 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4796 -0.8861 0.9595 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8599 -0.6959 0.8765 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8968 -0.2668 0.3278 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4516 -1.0822 -0.8431 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8563 -2.4934 -0.9031 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9862 -3.2717 0.0098 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1939 -2.7867 -2.0325 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1782 -0.4205 -2.0590 F 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 3 2 0 2 1 1 0 3 4 1 0 4 7 1 0 4 5 2 0 6 5 1 0 8 7 1 0 9 8 1 0 9 10 2 0 11 9 1 0 8 12 1 6 M END
9,978
0.222961
2.929285
-0.56094
-6.800125
-0.244902
6.555223
-16,290.688341
7,156
CCN[C@@H](C)Cc1ccccc1
RDKit 3D 12 12 0 0 1 0 0 0 0 0999 V2000 0.9139 0.2023 -0.5006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3549 0.1203 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0534 -1.0052 -0.6237 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4943 -1.0800 -0.3471 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7448 -1.4593 1.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1094 -2.1167 -1.3172 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6191 -2.2115 -1.2641 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2582 -3.2904 -0.6389 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6512 -3.3679 -0.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4325 -2.3629 -1.1531 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8102 -1.2830 -1.7833 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4184 -1.2115 -1.8379 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 4 1 0 3 2 1 0 4 5 1 1 6 7 1 0 6 4 1 0 7 8 2 0 8 9 1 0 10 9 2 0 11 10 1 0 12 11 2 0 12 7 1 0 M END
9,982
0.119913
0.737267
-0.406868
-5.907592
0.040817
5.948409
-13,174.663203
7,159
CCC[C@H]1CCCCN1
RDKit 3D 9 9 0 0 1 0 0 0 0 0999 V2000 1.3082 1.6291 1.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5095 0.7492 2.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5572 0.6738 0.9364 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7393 -0.2796 1.2397 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7166 -0.3988 0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6085 0.8450 -0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3198 1.1660 1.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3044 1.2749 2.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5245 0.0363 2.4456 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 4 3 1 6 3 2 1 0 4 9 1 0 5 4 1 0 6 5 1 0 6 7 1 0 7 8 1 0 8 9 1 0 M END
9,985
-0.643341
0.580272
0.001615
-5.681737
2.046296
7.728033
-10,063.968482
7,160
C[C@H](N)Cc1ccc(F)cc1
RDKit 3D 11 11 0 0 1 0 0 0 0 0999 V2000 0.7711 0.2316 0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2918 0.0700 0.0888 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9194 0.0292 -1.3343 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5032 -1.1521 -2.1841 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0391 -2.4269 -1.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6538 -3.5331 -2.7013 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7175 -3.3543 -3.7132 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1642 -2.1099 -3.9862 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5634 -1.0171 -3.2154 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3404 -4.4190 -4.4547 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8556 1.1244 0.9420 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 11 1 0 3 2 1 0 4 5 2 0 4 3 1 0 6 5 1 0 7 6 2 0 8 7 1 0 8 9 2 0 9 4 1 0 10 7 1 0 M END
9,986
0.997231
1.33566
-0.240082
-6.125283
-0.269393
5.85589
-13,735.496348
7,161
COc1ccc(F)cc1
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 2.4045 -0.8102 1.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8239 0.0539 -0.0202 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2164 -0.5078 -1.2037 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6220 0.3953 -2.1985 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0411 -0.0667 -3.4405 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0521 -1.4380 -3.6834 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6561 -2.3481 -2.7162 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2349 -1.8826 -1.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4594 -1.8894 -4.8923 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 7 1 0 7 8 2 0 8 3 1 0 9 6 1 0 M END
9,987
-0.760703
-0.482574
2.056171
-5.850448
-0.228576
5.621872
-12,136.36374
7,162
CCOC(=O)CF
RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 3.1605 -0.0382 -1.6489 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1946 0.3642 -0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1580 -0.8017 0.6818 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3333 -1.3798 0.9526 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4169 -1.0175 0.5459 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1971 -2.5924 1.8633 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8991 -2.8407 2.2498 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 6 1 0 5 4 2 0 6 7 1 0 M END
9,988
-0.444242
0.581346
-0.638271
-7.578371
0.111567
7.689937
-11,072.999866
7,163
CC(C)=CCC/C(C)=C\C(=O)O
RDKit 3D 12 11 0 0 0 0 0 0 0 0999 V2000 3.2949 3.1712 -2.2152 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5273 2.7942 -1.4288 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5526 2.5354 -0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4183 2.5622 0.8755 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6251 3.6648 1.9515 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4875 3.7106 2.9444 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4133 2.9580 4.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4371 1.9884 4.5145 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4034 1.6173 3.8822 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2370 1.4789 5.7672 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3690 4.6623 2.6075 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7907 2.7150 -2.2537 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 8 10 1 0 9 8 2 0 11 6 1 0 12 2 1 0 M END
9,989
-3.434694
2.781365
-0.403926
-6.174263
-1.115667
5.058596
-14,724.925892
7,165
O=C(CF)OCCF
RDKit 3D 8 7 0 0 0 0 0 0 0 0999 V2000 1.8144 -1.6297 -0.6443 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6252 -2.6675 -1.7312 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3790 -2.5203 -2.3221 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8324 -0.2859 -1.1730 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0070 0.1417 -1.6565 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0310 -0.5067 -1.6970 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9447 1.5686 -2.1806 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7304 2.1750 -1.9585 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 1 1 0 5 4 1 0 6 5 2 0 7 8 1 0 7 5 1 0 M END
9,992
1.008156
-0.651086
0.868409
-7.801504
-0.136057
7.665447
-13,772.973306
7,169
C#CC#C
RDKit 3D 4 3 0 0 0 0 0 0 0 0999 V2000 1.0603 0.0321 0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2537 0.0321 0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6242 0.0321 0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8176 0.0321 0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 3 0 M END
9,997
0.000043
-0
-0
-7.023258
-0.560555
6.462704
-4,176.41041
7,171
N#CC#N
RDKit 3D 4 3 0 0 0 0 0 0 0 0999 V2000 1.0009 0.0821 -0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1582 0.0821 -0.0566 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3826 0.0821 -0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5416 0.0821 -0.0566 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 1 3 1 0 3 4 3 0 M END
9,999
-0.000034
-0
-0
-10.046443
-2.552428
7.494015
-5,051.916457
7,172
FC(F)(F)CCCl
RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 1.2480 0.1740 0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9916 1.6778 0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7551 2.0343 0.4213 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7047 -0.1474 -0.1363 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5170 0.4119 0.7897 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9217 -1.4770 -0.1171 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0949 0.3168 -1.3449 F 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 1 1 0 4 5 1 0 7 4 1 0 M END
10,000
0.097875
-0.085304
-0.008007
-8.367501
0.23946
8.606961
-23,849.731917
7,173
NCCC(F)(F)F
RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 1.2008 -0.4264 -0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9469 -0.3825 -1.5702 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4586 -0.6986 -1.8388 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -0.0727 0.3151 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5124 -0.9363 -0.2264 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9545 1.1664 -0.1147 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8004 -0.0982 1.6542 F 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 2 1 1 0 3 2 1 0 4 7 1 0 5 4 1 0 6 4 1 0 M END
10,001
-1.318632
-1.30306
-1.586772
-6.702164
1.953777
8.655942
-12,849.455618
7,174
FC(F)(F)CC(Cl)Cl
RDKit 3D 8 7 0 0 0 0 0 0 0 0999 V2000 1.0714 -0.0176 -0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5396 1.1822 0.7461 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2224 1.3813 0.3994 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8186 1.0333 2.5163 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5891 -0.1148 -0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1365 1.0599 -0.4753 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1424 -0.4501 1.0922 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9489 -1.0532 -0.9856 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 4 1 0 3 2 1 0 5 1 1 0 5 7 1 0 6 5 1 0 8 5 1 0 M END
10,002
-0.317642
-0.131466
-1.221854
-8.577029
-0.680285
7.896744
-36,355.679673
7,179
CC(C)(N)Cc1ccc(Cl)cc1
RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 0.5640 0.3255 0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0987 0.1836 0.2821 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6939 0.5393 1.6519 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5207 -1.2499 -0.1612 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0687 -2.4002 0.7124 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8615 -2.8527 1.7773 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4601 -3.9130 2.5897 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2427 -4.5402 2.3323 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4340 -4.1255 1.2762 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8555 -3.0629 0.4767 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7257 -5.8831 3.3473 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7181 1.0916 -0.7079 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 4 2 1 0 4 5 1 0 5 6 2 0 6 7 1 0 8 7 2 0 8 11 1 0 9 8 1 0 10 5 1 0 10 9 2 0 12 2 1 0 M END
10,007
-0.592138
2.04399
-1.222012
-6.364743
-0.312931
6.051812
-24,611.269604
7,181
Nc1cccnc1
RDKit 3D 7 7 0 0 0 0 0 0 0 0999 V2000 -0.7460 1.1655 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6408 1.2793 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4193 0.1132 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7308 -1.1148 0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5966 -1.2286 0.0545 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3239 -0.1041 0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8128 0.1568 0.0584 N 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 3 7 1 0 4 5 2 0 6 5 1 0 M END
10,009
2.316192
1.938621
-1.198737
-5.766092
-0.372796
5.393297
-8,262.416021
7,183
C[C@@H](CCCCCF)CC(=O)O
RDKit 3D 12 11 0 0 1 0 0 0 0 0999 V2000 1.4346 1.5453 0.3718 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1207 0.0495 0.5319 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2410 -0.7250 1.2602 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5161 -0.3228 2.7174 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6711 -1.1177 3.3424 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9471 -0.7320 4.8013 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0977 -1.5164 5.4105 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2904 -1.1218 6.7327 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2499 -0.1677 1.1966 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4291 0.2021 0.3004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3573 0.4404 -0.8789 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6431 0.2224 0.9201 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 9 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 10 12 1 0 10 9 1 0 11 10 2 0 M END
10,011
0.857026
-1.272977
1.918057
-7.447756
0.212249
7.660005
-16,421.88488
7,190
NCCCF
RDKit 3D 5 4 0 0 0 0 0 0 0 0999 V2000 1.1309 -0.1466 0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8406 -1.4211 0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6087 -1.6277 1.0055 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6143 0.1152 -0.0976 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2363 0.2798 1.1423 F 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 1 0 M END
10,019
-0.483342
-0.270478
-0.016768
-6.351137
2.250382
8.601519
-7,448.037032
7,193
FCCCCBr
RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 1.3089 0.0934 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8671 -1.3817 -0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3150 -2.1792 1.1701 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6193 -4.0417 1.0987 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8043 0.3314 -0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4924 -0.1798 0.9723 F 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 1 1 0 5 6 1 0 M END
10,022
-0.145844
3.015496
-1.407122
-7.371564
-0.081634
7.28993
-77,034.522877
7,194
FCCCCCl
RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 1.3461 -0.1896 -0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4606 0.6047 1.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1342 1.1034 1.8103 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9681 -0.2602 2.3179 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7022 -0.5854 -0.6078 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4655 0.5574 -0.8555 F 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 1 1 0 6 5 1 0 M END
10,023
0.489403
0.247872
-0.387037
-8.000147
0.685727
8.685874
-19,518.197979
7,195
CCOCOCC
RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 0.5336 -1.6647 -0.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9404 -1.7649 -1.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8647 -1.5441 0.0454 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2097 -1.5805 -0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6593 -2.8491 -0.7521 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7377 -3.7946 0.3153 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2614 -5.1040 -0.2494 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 5 6 1 0 7 6 1 0 M END
10,024
-0.188329
-0.261922
0.000875
-7.1702
2.601408
9.771608
-9,474.744616
7,196
NCCCCCCF
RDKit 3D 8 7 0 0 0 0 0 0 0 0999 V2000 0.9636 -0.0524 0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4106 -1.2470 -0.7455 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1223 -1.2815 -0.7917 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6607 -2.4680 -1.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0541 -2.4426 -1.5743 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4957 -0.0143 0.0894 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0480 1.1732 0.8806 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5156 1.1826 0.8408 N 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 7 1 0 8 7 1 0 M END
10,025
1.57367
0.27892
1.506947
-6.315762
2.201401
8.517164
-10,657.364521
7,200
CCCCCCCCCF
RDKit 3D 10 9 0 0 0 0 0 0 0 0999 V2000 9.6921 -0.1935 -0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3436 -0.8762 -0.3065 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1325 0.0650 -0.1661 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7633 0.5238 1.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7104 -0.3395 1.9918 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1046 -1.7340 2.5221 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9898 -1.7453 3.7901 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5139 -1.7764 3.5767 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0310 -3.1195 3.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7322 -4.1128 4.0191 F 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 5 6 1 0 6 7 1 0 8 7 1 0 9 8 1 0 9 10 1 0 M END
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RDKit 3D 11 10 0 0 0 0 0 0 0 0999 V2000 0.6683 0.1474 0.2785 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8691 -0.9063 1.3751 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4471 -1.4176 1.9754 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2405 -2.4673 3.0748 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5503 -2.9721 3.6576 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2952 -3.9189 4.6473 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9832 0.6468 -0.3333 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7784 1.7133 -1.4178 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0963 2.2167 -2.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7886 1.1508 -2.8593 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9385 0.7981 -2.7206 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 7 1 1 0 8 7 1 0 9 8 1 0 10 11 2 0 10 9 1 0 M END
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RDKit 3D 15 14 0 0 0 0 0 0 0 0999 V2000 1.9418 -2.2042 -2.5088 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2324 -2.0737 -1.1698 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1480 -1.8639 -1.4439 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9699 -1.8865 -0.3062 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7904 -0.7940 0.5569 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2408 0.4500 0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1111 1.5369 1.0779 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2184 1.9529 1.3251 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9647 1.1351 2.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1791 1.9096 2.6703 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8087 2.9474 3.5156 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3170 -2.4076 -2.2410 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0994 -2.5491 -3.4086 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5379 -2.7699 -2.9671 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3277 -2.9226 -4.1007 F 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 1 2 1 0 3 2 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 13 14 1 0 13 12 1 0 15 14 1 0 M END
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RDKit 3D 3 2 0 0 0 0 0 0 0 0999 V2000 1.0321 -0.0518 0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3388 -0.0521 0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6456 -0.0524 0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 2 0 M END
10,037
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RDKit 3D 5 4 0 0 0 0 0 0 0 0999 V2000 0.9953 -0.0078 0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5356 -0.0079 0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0489 1.2983 0.7331 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0489 -1.2107 0.9123 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0490 -0.1110 -1.3501 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 2 4 1 0 5 2 1 0 M END
10,041
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RDKit 3D 10 11 0 0 1 0 0 0 0 0999 V2000 1.6390 0.9582 -0.5612 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9454 0.9556 0.2533 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7459 0.9473 1.8067 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9713 2.2889 2.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6326 3.2481 1.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7053 2.3422 0.2975 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7236 2.0599 1.3997 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1600 1.2318 2.2873 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2519 2.9089 -1.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7947 -0.2171 -0.2685 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 6 3 8 1 0 5 4 1 0 6 9 1 6 6 5 1 0 6 7 1 0 7 8 2 0 10 2 1 0 M END
10,047
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C[C@@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@H]2CC[C@@]2(C)[C@@H](c3ccc(=O)oc3)[C@@H](O)C[C@@]12O
RDKit 3D 29 33 0 0 1 0 0 0 0 0999 V2000 2.3565 0.0911 2.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5918 0.2023 1.6441 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2427 1.1706 0.4778 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0454 2.6283 0.9292 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2787 3.1865 1.6546 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7060 2.2462 2.7916 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8696 0.7874 2.3298 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4590 -0.0942 3.4584 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9225 -1.5344 3.4858 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6957 -2.1674 2.0935 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0091 -1.1856 1.0596 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9303 -1.9041 0.2319 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5016 -3.2297 -0.2863 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6618 -4.2602 0.8542 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0024 -3.5659 2.2392 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9361 -4.5784 2.9754 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0888 -5.8216 2.0737 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8035 -5.3311 0.6334 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0364 -4.9170 -0.1543 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0925 -5.2233 -1.4764 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1076 -4.8981 -2.2981 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2454 -4.1901 -1.8514 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0943 -3.9204 -2.6671 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2359 -3.8898 -0.4348 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1937 -4.2355 0.3668 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3672 -6.4424 2.1480 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7540 -3.4194 2.9392 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3281 -5.0438 0.9649 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3572 3.4467 0.7488 O 0 0 0 0 0 0 0 0 0 0 0 0 2 7 1 0 2 1 1 1 3 4 1 0 3 2 1 0 4 5 1 0 5 6 1 0 7 6 1 1 7 8 1 0 8 9 1 0 10 15 1 0 10 9 1 1 11 2 1 0 11 10 1 0 11 12 1 1 13 12 1 0 13 14 1 0 14 28 1 1 14 15 1 0 15 27 1 1 15 16 1 0 17 26 1 6 17 16 1 0 18 14 1 0 18 17 1 0 19 25 1 0 18 19 1 1 20 19 2 0 21 22 1 0 21 20 1 0 22 24 1 0 23 22 2 0 24 25 2 0 5 29 1 6 M END
10,059
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4.699406
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7,220
C[C@@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@H]2CC[C@@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@@]12O
RDKit 3D 28 32 0 0 1 0 0 0 0 0999 V2000 2.4838 0.0496 2.6068 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6572 0.1907 1.6012 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2192 1.1520 0.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0290 2.6063 0.9168 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3042 3.1670 1.5381 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7946 2.2584 2.6694 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9631 0.8010 2.2073 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6313 -0.0663 3.3024 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1302 -1.5187 3.3534 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8424 -2.1546 1.9733 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0701 -1.1860 0.9874 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9583 -1.9258 0.2255 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5257 -3.2358 -0.3352 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7977 -4.2636 0.7847 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1959 -3.5707 2.1510 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1936 -4.5667 2.8351 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3605 -5.7824 1.8997 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9651 -5.2894 0.4865 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1461 -4.8105 -0.3453 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1495 -5.0160 -1.6885 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.6491 -2.5176 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3134 -4.0012 -2.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1448 -3.6956 -2.8807 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3559 -3.8008 -0.6257 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3316 -4.1859 0.1817 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9864 -3.4585 2.9252 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5098 -5.1052 0.9749 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0122 4.4882 1.9943 O 0 0 0 0 0 0 0 0 0 0 0 0 2 7 1 0 2 1 1 1 3 4 1 0 3 2 1 0 4 5 1 0 5 28 1 1 5 6 1 0 7 6 1 1 7 8 1 0 8 9 1 0 10 15 1 0 10 9 1 1 11 2 1 0 11 10 1 0 11 12 1 1 13 12 1 0 13 14 1 0 14 27 1 1 14 15 1 0 15 16 1 0 15 26 1 1 17 16 1 0 18 14 1 0 18 17 1 0 19 25 1 0 18 19 1 1 20 19 2 0 21 22 1 0 21 20 1 0 22 24 1 0 23 22 2 0 24 25 2 0 M END
10,060
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4.626338
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C[C@]1(O)CC[C@H]2[C@@H]3CC[C]4[CH]C(=O)CC[C@@]4(C)[C@@]3(F)C(=O)C[C@@]21C
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10,065
0.031325
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2.674304
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10,066
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CCC(=O)C(c1ccccc1)(c1ccccc1)[C@@H](C)CN(C)C
RDKit 3D 23 24 0 0 1 0 0 0 0 0999 V2000 1.7176 -1.7624 -0.3911 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9071 -0.8162 -0.5783 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5832 -0.4534 0.7478 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9145 -0.3481 1.7584 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1137 -0.0968 0.7441 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9514 -1.2380 0.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2423 -1.0114 -0.3618 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0371 -2.0627 -0.8205 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5631 -3.3744 -0.7822 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2898 -3.6216 -0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5002 -2.5666 0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1179 1.2003 -0.1122 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4236 1.2001 -1.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3231 2.3624 -2.2502 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8999 3.5575 -1.6707 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5677 3.5719 -0.3158 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6674 2.4093 0.4475 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5764 0.1637 2.2342 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5611 -1.0953 3.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9656 0.8340 2.3243 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2743 1.3166 3.6762 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7091 1.4711 3.8742 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5761 2.5514 4.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 3 4 2 0 5 3 1 0 5 18 1 0 6 11 1 0 6 5 1 0 7 6 2 0 8 9 2 0 8 7 1 0 9 10 1 0 10 11 2 0 12 17 1 0 12 5 1 0 13 12 2 0 14 15 2 0 14 13 1 0 15 16 1 0 16 17 2 0 18 20 1 0 18 19 1 1 20 21 1 0 21 22 1 0 21 23 1 0 M END
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1.440952
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10,073
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1.166298
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10,074
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COc1ccc2c3c1O[C@@H]1C(OC(C)=O)=CC[C@H]4[C@H](C2)N(C)CC[C@@]314
RDKit 3D 25 29 0 0 1 0 0 0 0 0999 V2000 1.0105 0.8842 2.3153 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2159 1.2953 3.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1964 1.9005 4.1693 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3594 0.8828 2.4995 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5946 1.0569 3.1379 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5282 1.8045 2.5386 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9533 1.9181 3.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3005 0.6281 3.7850 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6968 0.4917 4.4371 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9342 -0.9906 4.9414 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6662 -1.7954 5.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4418 -1.1409 5.1558 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2738 0.3272 4.9011 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7781 0.4058 4.4825 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2274 -0.9533 4.5404 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2344 -1.7972 4.9545 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1701 -3.1920 5.0526 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3891 -3.8644 5.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6162 -3.1971 5.2749 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0446 -3.9515 4.8773 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8281 -3.4470 5.4285 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5006 1.2502 6.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9505 1.2920 6.6046 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8515 1.5200 5.4780 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2259 1.7362 5.9002 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 4 5 1 0 5 14 1 0 6 7 1 0 6 5 2 0 8 7 1 1 8 9 1 0 8 13 1 0 9 10 1 1 9 24 1 0 10 11 1 0 11 19 2 0 12 11 1 0 13 12 1 0 13 22 1 1 14 15 1 6 14 13 1 0 15 16 1 0 16 17 1 0 16 12 2 0 17 18 2 0 18 19 1 0 20 17 1 0 20 21 1 0 22 23 1 0 24 25 1 0 24 23 1 0 M END
10,075
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RDKit 3D 23 25 0 0 0 0 0 0 0 0999 V2000 -0.2703 -0.0627 0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8021 0.8276 0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0489 0.4689 -0.4736 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1787 -0.8073 -1.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0993 -1.6837 -1.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1469 -1.3376 -0.5371 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3383 -2.3179 -0.5715 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5884 -2.7598 -2.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -3.9468 -2.5482 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2581 -4.2928 -3.8856 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9877 -3.4579 -4.7439 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5148 -2.2662 -4.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3120 -1.9257 -2.8852 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2398 -3.8298 -6.0715 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1636 -3.5120 0.3823 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0516 -3.7064 1.2086 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0157 -4.7809 2.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0388 -5.6995 2.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1655 -5.5047 1.3732 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2210 -4.4333 0.4923 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0033 -6.7442 3.1221 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5475 -1.6301 -0.1731 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1482 1.3338 -0.3889 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 23 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 22 1 0 7 15 1 0 8 7 1 0 9 8 2 0 10 9 1 0 11 12 1 0 11 10 2 0 12 13 2 0 13 8 1 0 14 11 1 0 15 20 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 21 1 0 19 18 1 0 20 19 2 0 M END
10,084
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CCN1CCC[C@H](OC(=O)[C@](O)(c2ccccc2)C2CCCC2)C1
RDKit 3D 24 26 0 0 1 0 0 0 0 0999 V2000 2.3603 1.4128 -2.1449 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6278 1.1385 -0.6632 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8084 1.8537 -0.1615 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8313 2.0537 1.2912 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2183 0.7967 2.0938 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5668 0.2441 1.6009 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5261 0.0505 0.0857 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0938 1.3385 -0.6329 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8531 -0.2757 -0.4174 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2108 -1.5794 -0.4767 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4933 -2.4962 -0.1408 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6246 -1.7302 -1.0815 C 0 0 1 0 0 0 0 0 0 0 0 0 9.3418 -2.9232 -0.4078 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7696 -3.1767 -0.9416 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4488 -3.9360 0.2073 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9627 -3.1854 1.4607 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5037 -2.7679 1.1374 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4511 -1.9592 -2.5977 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1703 -1.1845 -3.5134 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0374 -1.4042 -4.8862 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1821 -2.3989 -5.3609 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4600 -3.1750 -4.4521 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5918 -2.9575 -3.0809 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3959 -0.5661 -0.8138 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 6 5 1 0 7 6 1 0 8 3 1 0 8 7 1 0 7 9 1 6 10 9 1 0 10 11 2 0 12 18 1 0 12 24 1 6 12 10 1 0 12 13 1 0 13 17 1 0 14 13 1 0 14 15 1 0 15 16 1 0 17 16 1 0 19 18 2 0 20 19 1 0 21 20 2 0 21 22 1 0 22 23 2 0 23 18 1 0 M END
10,086
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O=C(O)C1(O)c2ccccc2-c2ccccc21
RDKit 3D 17 19 0 0 0 0 0 0 0 0999 V2000 -3.0051 -1.1436 0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4186 0.1909 0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4760 1.2267 0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1295 0.8974 0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7067 -0.4437 -0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6468 -1.4730 -0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7666 -0.4730 -0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6655 -1.5385 -0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0363 -1.2628 -0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5029 0.0543 0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6018 1.1265 0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2428 0.8502 -0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0755 1.8330 -0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0876 2.7148 -1.2861 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0584 2.2501 -2.3961 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1365 4.0398 -1.0528 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1008 2.7495 1.0993 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 5 1 0 7 12 2 0 8 7 1 0 8 9 2 0 9 10 1 0 10 11 2 0 12 13 1 0 12 11 1 0 13 4 1 0 13 17 1 0 14 16 1 0 14 13 1 0 15 14 2 0 M END
10,087
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CCC(=O)C(C[C@@H](C)N1CCOCC1)(c1ccccc1)c1ccccc1
RDKit 3D 26 28 0 0 1 0 0 0 0 0999 V2000 0.8079 0.8115 3.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0893 0.1281 3.6034 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9295 -0.4308 2.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4216 -0.6839 1.3803 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4615 -0.7004 2.7132 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0439 -1.3154 1.3944 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5777 -1.4977 1.2451 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0849 -2.7243 2.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8513 -1.5754 -0.2148 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8946 -0.2628 -0.8755 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2641 0.4163 -0.7648 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2944 -0.4193 -1.2849 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3297 -1.6708 -0.6079 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9742 -2.3818 -0.7036 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1618 0.6530 2.9498 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3538 0.7644 3.6846 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0173 1.9858 3.8097 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5102 3.1307 3.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3403 3.0356 2.4416 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6800 1.8112 2.3183 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4619 -1.6604 3.9276 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1436 -3.0179 3.7421 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0275 -3.8942 4.8207 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2131 -3.4360 6.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5016 -2.0881 6.3329 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6154 -1.2132 5.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 5 1 0 3 2 1 0 4 3 2 0 5 15 1 0 5 21 1 0 6 5 1 0 7 6 1 0 7 8 1 1 9 7 1 0 10 11 1 0 10 9 1 0 12 11 1 0 12 13 1 0 14 13 1 0 14 9 1 0 15 16 2 0 16 17 1 0 18 17 2 0 19 18 1 0 20 19 2 0 20 15 1 0 21 26 1 0 22 21 2 0 22 23 1 0 23 24 2 0 24 25 1 0 26 25 2 0 M END
10,089
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CCC(=O)C(CCN(C)C)(c1ccccc1)c1ccccc1
RDKit 3D 22 23 0 0 0 0 0 0 0 0999 V2000 1.3664 -0.4788 -2.5242 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2571 0.7639 -2.6701 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1211 0.9858 -1.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5996 1.0160 -0.3289 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6781 1.1147 -1.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2499 1.5538 -0.1988 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7785 1.6177 -0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2321 2.1713 1.1781 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0007 1.2721 2.3011 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6357 2.5555 1.1137 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1024 -0.3162 -1.9924 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1652 -0.7246 -3.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4564 -2.0448 -3.6831 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6852 -3.0003 -2.6937 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6107 -2.6189 -1.3542 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3167 -1.2992 -1.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0218 2.2113 -2.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2163 3.3590 -2.6823 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5422 4.4210 -3.5258 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6961 4.3671 -4.3078 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5213 3.2455 -4.2264 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1894 2.1831 -3.3833 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 3 4 2 0 5 3 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 10 8 1 0 11 5 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 5 1 0 18 17 2 0 19 18 1 0 20 21 1 0 20 19 2 0 21 22 2 0 22 17 1 0 M END
10,090
1.27983
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COC1=CC(=O)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@@H](C)C1
RDKit 3D 24 26 0 0 1 0 0 0 0 0999 V2000 0.9782 2.0592 0.2367 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9627 0.9104 -0.0396 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2547 1.4069 -0.7201 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1982 2.0803 0.2375 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1788 1.8718 1.5783 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2262 0.9660 2.2044 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1492 0.7998 3.4116 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 0.1395 1.2465 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0382 -1.2239 0.9771 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0523 -1.3564 0.3134 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2302 -2.2042 1.6872 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1321 -1.5259 2.2349 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1145 -0.2063 1.9551 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1435 -2.1724 2.9649 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2863 -3.5606 3.1573 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3862 -4.2635 2.6216 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3628 -3.5920 1.8796 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4418 -4.1821 1.3248 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6272 -5.5800 1.5045 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6909 -4.1561 3.8743 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6200 -5.5529 4.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2166 -1.3004 3.6128 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0615 2.8828 -0.4119 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0825 3.5399 0.3395 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 8 1 0 3 2 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 8 9 1 0 8 13 1 1 8 6 1 0 9 11 1 0 10 9 2 0 11 17 1 0 11 12 2 0 12 14 1 0 13 12 1 0 14 15 2 0 14 22 1 0 15 20 1 0 16 15 1 0 17 16 2 0 18 19 1 0 18 17 1 0 20 21 1 0 23 4 1 0 23 24 1 0 M END
10,097
1.172164
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CC1=CC[C@@]23C[C@@H]1C(C)(C)[C@@H]2CC[C@H]3C
RDKit 3D 15 17 0 0 1 0 0 0 0 0999 V2000 3.0695 -1.2255 1.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6760 -0.4119 0.0057 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2587 -0.9601 -1.3143 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0217 0.1809 -2.3146 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4133 1.4373 -1.5096 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0525 1.1070 -0.0084 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2279 1.4982 0.9149 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4375 2.9950 0.9517 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6148 3.8728 0.3597 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3999 3.3597 -0.4091 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8952 2.0856 0.2915 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7679 2.8325 -1.8482 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7627 3.7309 -2.6023 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4885 2.7375 -2.7044 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8204 5.3628 0.4435 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 3 2 1 0 5 4 1 6 4 3 1 0 5 6 1 0 6 2 1 0 6 11 1 0 6 7 1 1 7 8 1 0 9 15 1 0 9 8 2 0 10 11 1 0 10 9 1 0 12 5 1 0 10 12 1 6 13 12 1 0 14 12 1 0 M END
10,099
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CCC(=O)O[C@](Cc1ccccc1)(c1ccccc1)[C@H](C)CN(C)C
RDKit 3D 25 26 0 0 1 0 0 0 0 0999 V2000 6.4759 0.4712 -5.3616 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3227 0.5208 -3.8427 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3485 1.4217 -3.1761 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1746 2.0857 -3.7616 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2062 1.3700 -1.8294 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0224 2.2244 -0.9558 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5100 1.8495 0.4735 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0251 1.9482 0.7578 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5036 3.0437 1.4594 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1428 3.1254 1.7587 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2768 2.1061 1.3613 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7836 1.0044 0.6682 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1449 0.9258 0.3735 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7132 3.6919 -1.2962 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3875 4.0672 -1.5731 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0559 5.3888 -1.8663 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0419 6.3758 -1.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3617 6.0194 -1.6166 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6926 4.6932 -1.3298 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5353 1.8201 -1.0947 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7351 0.3167 -1.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3921 2.2158 0.1397 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8302 2.1014 -0.1197 N 0 0 0 0 0 0 0 0 0 0 0 0 12.5905 1.9643 1.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3565 3.1936 -0.9282 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 4 3 2 0 6 5 1 0 6 7 1 1 7 8 1 0 8 9 2 0 9 10 1 0 11 10 2 0 12 11 1 0 13 12 2 0 13 8 1 0 14 6 1 0 15 14 2 0 16 15 1 0 17 16 2 0 17 18 1 0 18 19 2 0 19 14 1 0 20 6 1 0 20 22 1 0 20 21 1 1 23 22 1 0 23 24 1 0 25 23 1 0 M END
10,100
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CC(C)C1(C(C)C)OC[C@H](CO)O1
RDKit 3D 13 13 0 0 1 0 0 0 0 0999 V2000 3.8096 0.0040 -1.2431 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8573 0.1065 -0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4642 -0.4099 -0.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4284 -0.6062 1.2164 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4823 -0.4656 2.2833 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2045 -1.7537 2.8307 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4920 -2.7040 1.6687 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5397 -2.0220 0.9673 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9868 -4.1048 2.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2396 -4.0927 2.6855 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8221 -0.0771 1.6585 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8674 1.4588 1.7462 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2721 -0.6640 3.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 4 1 0 3 2 1 0 4 11 1 0 4 5 1 0 5 6 1 0 7 9 1 1 7 6 1 0 8 4 1 0 8 7 1 0 9 10 1 0 11 12 1 0 11 13 1 0 M END
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CC(C)[C@]12CC[C@](C)(CC1)O2
RDKit 3D 11 12 0 0 1 0 0 0 0 0999 V2000 1.9257 -0.4219 -1.2632 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4324 0.0304 0.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2873 0.7311 0.8746 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0458 -1.1271 0.9284 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5517 -0.7897 2.3639 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4025 -2.1591 3.0828 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8737 -3.0616 1.9395 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0481 -2.1414 1.1917 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0335 -3.3299 0.9475 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1714 -1.9544 0.2383 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0661 -4.2709 2.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 2 1 6 4 8 1 0 4 5 1 0 5 6 1 0 7 11 1 1 7 6 1 0 8 7 1 0 9 7 1 0 10 4 1 0 10 9 1 0 M END
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RDKit 3D 20 20 0 0 0 0 0 0 0 0999 V2000 1.8333 2.1566 -2.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8208 2.5134 -0.9472 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6335 1.6425 0.2031 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6123 0.4394 0.5655 P 0 0 0 0 0 0 0 0 0 0 0 0 3.2163 -0.2966 1.7782 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8151 -0.4572 -0.7623 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0091 -1.6551 -0.9397 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 -2.4618 -2.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0465 1.2279 0.5768 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2617 0.5767 0.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2316 0.8866 -0.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0342 1.9960 -1.5461 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.4868 -0.4248 1.7191 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3647 -0.1298 3.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5895 -1.1000 4.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9538 -2.3857 3.6658 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1000 -2.7134 2.3202 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8600 -1.7300 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2370 -3.6073 4.8917 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.9778 1.4891 3.6267 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 4 9 1 0 4 5 2 0 6 4 1 0 7 6 1 0 8 7 1 0 9 10 1 0 10 13 1 0 11 10 2 0 12 11 1 0 13 14 2 0 14 20 1 0 14 15 1 0 16 15 2 0 16 19 1 0 17 16 1 0 18 13 1 0 18 17 2 0 M END
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RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 0.9911 -0.0656 -0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4949 -0.0279 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1927 1.1121 -0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7033 1.2347 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3531 -0.1359 -0.3342 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6818 -1.2736 0.4094 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2895 -2.0644 1.1055 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1731 -1.3655 0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1074 1.6829 1.4184 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1942 2.2848 -1.0229 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 9 1 0 5 4 1 0 5 6 1 0 6 7 2 0 8 6 1 0 10 4 1 0 M END
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RDKit 3D 5 4 0 0 0 0 0 0 0 0999 V2000 1.0203 -0.1164 0.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2279 -0.0790 0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6832 -0.0228 0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3118 0.8665 -0.4617 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2989 -1.0696 0.6576 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 3 0 3 2 1 0 3 5 1 0 4 3 2 0 M END
10,110
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RDKit 3D 5 4 0 0 0 0 0 0 0 0999 V2000 1.0611 -0.0365 0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5105 -0.0052 0.0532 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0989 0.0496 -1.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5244 -0.0495 -2.3517 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4883 0.2272 -1.1425 N 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 3 1 0 M END
10,111
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NC(=O)C(N)=O
RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 1.2760 0.4183 -0.1192 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8142 1.1155 0.7771 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6670 0.4066 -1.5409 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1276 -0.2920 -2.4367 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3899 1.2382 -1.6344 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3344 -0.4114 -0.0264 N 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 1 2 2 0 3 1 1 0 4 3 2 0 5 3 1 0 M END
10,113
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RDKit 3D 22 24 0 0 1 0 0 0 0 0999 V2000 0.5772 0.3910 0.5936 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0221 0.6328 0.0892 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8076 1.4238 1.1666 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3138 1.4010 0.8968 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8814 -0.0334 0.9389 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9292 -1.0342 0.2972 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6953 -0.7091 -0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4151 -2.4666 0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8737 -2.6073 -0.2182 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7822 -1.6501 0.5742 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3481 -0.1570 0.3635 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2875 0.7560 1.1909 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7781 0.4967 0.9396 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1450 -0.9563 1.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3194 -1.9815 0.4306 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8547 -2.0343 -1.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4913 -3.3537 1.1395 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3944 -3.4914 2.3353 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7300 -4.4503 0.3698 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3607 0.2792 -1.1201 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9291 1.4512 -1.1906 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4440 1.1496 -2.3831 C 0 0 0 0 0 0 0 0 0 0 0 0 2 21 1 0 2 1 1 1 2 3 1 0 5 4 1 6 4 3 1 0 6 5 1 0 7 2 1 0 7 6 2 0 8 6 1 0 9 8 1 0 10 9 1 6 11 20 1 6 11 10 1 0 11 5 1 0 11 12 1 0 13 12 1 0 13 14 1 0 15 16 1 6 15 10 1 0 15 17 1 0 15 14 1 0 17 18 2 0 19 17 1 0 22 21 2 0 M END
10,116
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RDKit 3D 22 24 0 0 1 0 0 0 0 0999 V2000 0.4934 -1.3618 -1.1303 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7822 -0.6999 -0.7009 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5500 -1.1299 0.3321 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1966 -2.3022 1.2288 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5022 -1.9741 2.6983 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9907 -1.6452 2.9260 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5588 -0.8247 1.7804 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8586 -0.5518 0.6588 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.3965 1.9222 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3488 0.1545 3.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8445 -0.8017 4.4107 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2882 -0.9798 4.3288 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8339 -1.9504 5.4461 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3411 -1.5616 6.8388 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8709 -1.5045 6.8681 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4613 -0.5079 5.8347 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2819 0.9376 6.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9666 -0.8664 5.6897 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3621 -2.0011 5.5721 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8705 0.1506 5.6621 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5161 0.3567 4.4402 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1245 0.4946 -1.5621 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 8 1 0 3 4 1 0 4 5 1 0 6 5 1 6 6 12 1 0 7 9 1 0 7 6 1 0 8 7 2 0 9 10 1 0 11 10 1 6 11 16 1 0 12 11 1 0 12 21 1 6 12 13 1 0 13 14 1 0 14 15 1 0 16 18 1 0 16 17 1 1 16 15 1 0 19 18 2 0 20 18 1 0 22 2 1 0 M END
10,117
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C[C@@]12CC[C@H](O)C[C@]1(O)CC[C@@H]1[C@H]2CC[C@@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@@]12O
RDKit 3D 29 33 0 0 1 0 0 0 0 0999 V2000 1.9427 -0.3404 0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4176 0.1274 0.0879 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5794 1.3441 -0.8502 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0851 2.6339 -0.1815 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0533 3.0597 0.9406 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6643 1.8023 1.6631 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8302 0.4906 1.5809 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6597 -0.7306 2.0949 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5209 -1.8481 1.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2963 -1.1299 -0.3062 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5697 -0.8916 -1.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5807 -1.1570 -2.4331 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6482 -0.9971 -3.2384 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8920 -0.5270 -2.7646 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7894 -0.4051 -3.5633 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9199 -0.2575 -1.3407 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8227 -0.4321 -0.5573 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6116 0.6153 2.3313 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1311 2.1505 3.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7223 3.5616 3.1157 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6930 4.6864 2.8281 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5131 4.2057 1.8657 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0740 5.3999 0.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1160 6.7441 1.6918 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5657 7.1342 2.0394 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4403 5.8889 2.2339 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1914 7.8687 0.9772 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2681 3.7844 2.6822 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1770 5.1804 4.0815 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 7 1 0 3 4 1 0 3 2 1 0 5 4 1 1 5 6 1 0 5 22 1 0 6 19 1 1 7 6 1 0 7 8 1 0 7 18 1 1 9 8 1 0 10 2 1 0 10 9 1 0 11 17 1 0 10 11 1 1 12 11 2 0 13 14 1 0 13 12 1 0 14 16 1 0 15 14 2 0 16 17 2 0 19 20 1 0 21 20 1 0 21 29 1 1 22 28 1 1 22 21 1 0 23 24 1 0 23 22 1 0 24 25 1 0 25 26 1 0 26 21 1 0 25 27 1 6 M END
10,120
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CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)\C=C\C=C(C)/C=C/C1=C(C)CCCC1(C)C
RDKit 3D 40 40 0 0 0 0 0 0 0 0999 V2000 8.3497 8.1461 0.6688 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9471 7.5934 2.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6220 6.6273 2.6951 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0821 6.0020 4.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6238 6.4398 4.2777 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3892 7.9236 4.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6640 8.2130 2.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9913 6.4256 5.1833 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0797 4.4557 3.9241 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9209 6.0956 2.2448 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9550 6.8077 1.7456 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2830 6.3047 1.3731 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6155 5.1284 0.7643 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8646 4.0505 0.1403 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5460 3.9608 -0.1872 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9392 2.8501 -0.8853 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5931 2.8007 -1.1606 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5788 3.7502 -0.8135 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2613 3.6003 -1.1476 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2461 4.5452 -0.7994 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9032 4.4950 -1.0825 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2616 3.3603 -1.8455 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0643 5.5780 -0.6302 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7180 5.6991 -0.8212 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9556 6.8146 -0.3409 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3891 7.0431 -0.4711 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3242 6.0941 -1.1813 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9406 8.2573 0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2519 8.6174 0.0873 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8737 9.8103 0.6435 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3640 11.0449 0.8724 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9508 11.4556 0.5398 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2386 12.1167 1.4898 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6751 13.2469 0.5149 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5764 12.7633 -0.5882 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8113 13.1805 -0.9093 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5758 14.2734 -0.2022 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5545 12.5543 -2.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8137 1.6980 -1.3247 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3997 7.2625 1.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 7 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 8 1 0 6 5 1 0 7 6 1 0 9 4 1 0 10 3 1 0 11 10 2 0 12 40 1 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 16 15 1 0 17 16 2 0 17 18 1 0 19 18 2 0 19 20 1 0 21 20 2 0 21 23 1 0 22 21 1 0 24 23 2 0 24 25 1 0 26 25 2 0 26 28 1 0 27 26 1 0 29 28 2 0 29 30 1 0 30 31 2 0 31 33 1 0 32 31 1 0 34 33 1 0 35 34 1 0 36 35 2 0 36 37 1 0 38 36 1 0 39 16 1 0 M END
10,121
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C=C(C)[C@@H]1CC[C@@]2(C)CCC=C(C)[C@@H]2C1
RDKit 3D 15 16 0 0 1 0 0 0 0 0999 V2000 1.5337 -0.0894 1.2844 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4566 0.5051 0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3838 1.4106 0.5942 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3275 2.0906 -0.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9673 1.8250 -1.8355 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5275 0.3653 -2.0763 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2514 0.1165 -1.2162 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6751 -1.2949 -1.4553 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3080 -1.4929 -2.9466 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5221 -1.2038 -3.8585 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1508 0.1678 -3.5626 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6734 -2.8487 -3.2201 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5874 -2.9369 -3.6586 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5012 -4.0917 -2.9838 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6863 -0.5839 -1.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 2 1 1 0 4 3 1 0 5 4 1 0 6 5 1 0 6 15 1 1 6 7 1 0 7 2 1 0 7 8 1 1 9 8 1 0 10 11 1 0 10 9 1 0 11 6 1 0 12 14 1 0 9 12 1 1 13 12 2 0 M END
10,123
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