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
3,899,488
C=C1N=C(Cl)C=NC1=O
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 0.8801 0.0382 -0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9546 0.1155 -0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2284 0.0426 -0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1764 -1.1358 -0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9853 1.3425 -0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1098 -2.6216 -0.0600 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.4120 1.2795 -0.0521 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9034 -1.1862 -0.0559 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4308 2.4232 -0.0459 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 2 7 2 0 3 5 1 0 4 8 2 0 4 2 1 0 5 9 2 0 6 4 1 0 7 5 1 0 8 3 1 0 M END
75,273,624
-0.378691
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3,899,490
CC(C)N1C(=O)OC(=O)[C@H]2CC[C@@H](C)N[C@@H]21
RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 3.8529 -0.6699 -0.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3183 -0.4745 -0.2357 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3701 4.3298 1.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0239 4.7163 2.3299 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0892 3.7548 3.5217 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6829 0.1819 0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8513 4.2076 1.1381 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6668 2.3569 3.0619 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4653 1.8613 1.8497 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7957 1.3232 4.1579 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7534 -0.4027 2.3979 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4047 2.8386 0.7737 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8636 0.5646 1.4429 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8199 1.5529 5.3372 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5360 -1.5786 2.2202 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9181 0.0196 3.7292 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 2 6 1 0 4 5 1 0 6 13 1 0 7 3 1 1 7 4 1 0 8 5 1 1 8 10 1 0 9 8 1 0 10 14 2 0 11 16 1 0 12 7 1 0 9 12 1 6 13 9 1 0 13 11 1 0 15 11 2 0 16 10 1 0 M END
75,273,631
1.539143
4.764441
-4.517172
-6.699443
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6.302157
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3,899,491
CCCN1C(=O)OC(=O)[C@H]2CC[C@@H](C)N[C@@H]21
RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 1.7797 -0.3841 0.4892 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3054 -0.6913 -3.8555 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2539 -0.0056 0.3182 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5112 1.8223 -4.3265 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4343 2.2247 -3.1699 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4152 1.3975 -0.2817 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5758 0.6633 -3.9418 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5839 2.5274 -1.9346 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6505 1.3681 -1.5670 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4084 2.8799 -0.7191 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3873 2.4619 0.6203 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 1.0262 -2.7160 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8127 1.8241 -0.4403 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5638 3.2108 -0.7238 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8400 2.7431 1.6608 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7411 2.8027 0.4839 O 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 4 7 1 0 4 5 1 0 8 5 1 6 6 3 1 0 7 2 1 1 7 12 1 0 8 9 1 0 8 10 1 0 9 13 1 0 10 16 1 0 11 15 2 0 9 12 1 6 13 6 1 0 13 11 1 0 14 10 2 0 16 11 1 0 M END
75,273,634
-2.507858
-3.777845
-5.080969
-6.677674
-0.416334
6.26134
-20,822.512839
3,899,492
C#CCN1C(=O)OC(=O)[C@H]2CC[C@@H](C)N[C@@H]21
RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 6.2032 -1.1875 -0.2246 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2754 3.5667 -0.2927 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1205 -0.6753 -0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1232 4.9283 0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8624 4.6822 1.5041 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8207 -0.0101 0.0923 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7885 3.7190 -0.6674 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0610 3.3891 1.6622 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7465 2.1980 0.9849 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7816 3.0295 3.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2176 0.7706 2.3035 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9769 2.5006 -0.4218 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8351 1.0454 1.1124 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8774 3.7629 4.0469 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5703 -0.2181 2.5531 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3681 1.7269 3.3090 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 3 0 3 6 1 0 4 5 1 0 8 5 1 1 6 13 1 0 7 12 1 0 7 2 1 1 7 4 1 0 8 10 1 0 9 13 1 0 9 8 1 0 10 16 1 0 10 14 2 0 11 15 2 0 11 16 1 0 9 12 1 6 13 11 1 0 M END
75,273,636
3.530314
1.540841
-5.359176
-6.748423
-0.546949
6.201475
-20,754.639955
3,899,493
CSC1=NC2=NC(=O)OC(=O)[C@@H]2C=N1
RDKit 3D 14 15 0 0 1 0 0 0 0 0999 V2000 1.5251 0.2094 -0.4877 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7268 4.0061 -1.3008 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4035 3.9095 -2.7699 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8360 2.5503 -3.1257 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5992 4.2655 -3.6544 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3791 2.2051 -0.9105 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5490 2.7956 -5.3063 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2368 3.2174 -0.4199 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2163 1.8209 -2.1434 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8899 2.0761 -4.3273 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4900 4.9935 -3.3043 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4098 2.6601 -6.4863 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5597 3.7339 -4.8961 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5557 1.4207 0.4062 S 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 2 8 2 0 3 2 1 1 4 3 1 0 4 9 1 0 5 11 2 0 5 3 1 0 6 8 1 0 6 14 1 0 7 13 1 0 7 10 1 0 9 6 2 0 10 4 2 0 12 7 2 0 13 5 1 0 M END
75,273,638
-3.355786
-0.15132
4.854334
-7.45592
-3.409587
4.046333
-28,785.50097
3,899,498
OC1=NN[C@H](c2cnc(C3CC3)nc2)CC1
RDKit 3D 16 18 0 0 1 0 0 0 0 0999 V2000 -1.7916 0.2106 1.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4964 0.5910 0.4599 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9402 -2.9167 -5.7722 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2952 -1.6094 -6.2548 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6609 -0.7791 -2.9632 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8399 -2.9432 -2.5355 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0263 -0.8242 0.2895 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5117 -2.0931 -3.4208 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0539 -2.6135 -4.7508 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3364 -0.5279 -6.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5531 -1.2652 -1.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1906 -0.3607 -1.7852 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3614 -2.5565 -1.3517 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0192 -1.7415 -5.4236 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5433 -0.5617 -6.0106 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9455 0.6262 -7.0467 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 9 1 0 4 3 1 0 5 12 2 0 6 13 1 0 7 2 1 0 7 1 1 0 8 5 1 0 8 6 2 0 9 8 1 1 10 4 1 0 10 15 2 0 11 7 1 0 12 11 1 0 13 11 2 0 14 9 1 0 15 14 1 0 16 10 1 0 M END
75,273,654
2.338462
-2.084957
-0.585431
-5.52119
-1.050359
4.470831
-19,639.931981
3,899,499
Cc1ncc([C@@H]2C=CC(=O)N=N2)cn1
RDKit 3D 14 15 0 0 1 0 0 0 0 0999 V2000 0.8732 0.1521 0.1848 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0553 -0.2367 -1.7366 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8457 -1.3029 -1.9164 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2405 -0.8516 -0.8109 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3791 1.1230 0.4736 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3697 0.1378 0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0531 0.1380 -0.2524 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5678 0.1294 -0.3753 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2360 -2.1203 -0.7654 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -0.8604 -0.6755 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0554 1.1363 0.6256 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1005 -0.6915 0.7684 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8326 -1.6816 0.5903 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8870 -3.1392 -0.8377 O 0 0 0 0 0 0 0 0 0 0 0 0 2 8 1 0 3 2 2 0 3 9 1 0 4 10 2 0 4 7 1 0 5 11 1 0 6 1 1 0 6 11 2 0 7 5 2 0 8 7 1 6 8 12 1 0 9 13 1 0 10 6 1 0 13 12 2 0 14 9 2 0 M END
75,273,655
-1.159325
3.62892
-3.084163
-6.348416
-2.819099
3.529317
-17,467.537195
3,899,500
[NH]C1=NC=C([C@@H]2C=CC(=O)N=N2)CN1
RDKit 3D 14 15 0 0 1 0 0 0 0 0999 V2000 -0.2887 -0.0329 0.4173 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1605 -0.8534 -0.1835 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9501 -1.5382 2.3533 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4749 0.7682 2.2966 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8617 -0.3672 1.6596 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1848 -0.2625 0.3056 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6657 -1.9803 -0.9734 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1167 -0.4096 4.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6541 -0.4143 5.3613 N 0 0 0 0 0 2 0 0 0 0 0 0 2.5589 -1.5623 3.5662 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0519 0.7694 3.4575 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6135 -1.4371 -0.5144 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7973 -2.1985 -1.0690 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3701 -2.7697 -1.5640 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 10 1 0 4 11 1 0 5 4 2 0 5 3 1 0 6 1 1 0 6 5 1 1 7 2 1 0 8 9 1 0 10 8 1 0 11 8 2 0 12 6 1 0 13 7 1 0 13 12 2 0 14 7 2 0 M RAD 1 9 2 M END
75,273,656
-2.284027
-0.204827
0.756651
-6.14161
-2.889849
3.251761
-17,903.162396
3,899,501
OC1=NN[C@H](c2cncnc2)CC1
RDKit 3D 13 14 0 0 1 0 0 0 0 0999 V2000 0.4253 1.4552 -0.5402 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9659 1.1279 0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3085 -0.3641 2.4161 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5320 1.5953 1.9315 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3437 0.8243 4.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7487 0.5418 1.4449 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4541 0.4175 -0.0490 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2019 -0.3640 0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -0.2316 3.7183 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8379 1.7525 3.2226 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9792 -0.8936 -0.4947 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3282 -1.2737 -0.1654 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4772 -0.7968 0.2718 O 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 1 2 1 0 3 9 2 0 4 10 1 0 6 4 2 0 6 3 1 0 7 6 1 1 8 2 1 0 8 13 1 0 9 5 1 0 10 5 2 0 11 12 1 0 11 7 1 0 12 8 2 0 M END
75,273,657
-0.492769
3.224633
-1.623309
-5.613709
-1.213628
4.400081
-16,464.105841
3,899,502
O[C]1[N]CC[C@@H](C2CCCCC2)N1
RDKit 3D 13 14 0 0 1 0 0 0 0 0999 V2000 0.6042 1.4752 -0.8205 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4925 0.3456 -0.2798 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7408 1.5234 -0.0816 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7729 -1.0153 -0.3269 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4657 0.1703 -0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9878 -1.4948 2.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5417 -0.2253 3.1792 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6336 -1.0355 0.3252 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5980 -1.2917 1.8585 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3762 0.2854 3.7680 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.6013 0.3660 4.1211 N 0 0 0 0 0 2 0 0 0 0 0 0 0.1469 -0.2828 2.6326 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6022 0.8356 4.5390 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 4 2 1 0 4 8 1 0 5 3 1 0 5 8 1 0 6 7 1 0 7 11 1 0 9 8 1 6 9 6 1 0 9 12 1 0 10 11 1 0 10 13 1 0 12 10 1 0 M RAD 2 10 2 11 2 M END
75,273,658
0.669477
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-1.391646
-5.8314
1.678942
7.510342
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3,899,503
OC1=NCC[C@@H](C2CCCC2)N1
RDKit 3D 12 13 0 0 1 0 0 0 0 0999 V2000 -0.6429 -1.1245 0.5627 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7647 -0.6084 0.9095 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3036 0.0272 -0.2426 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1494 0.2150 -0.3281 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9052 2.3315 -2.6311 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7769 3.7336 -2.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1457 0.9804 -0.6858 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2370 1.4109 -2.1647 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5312 3.4820 -2.2791 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5656 4.3000 -2.0997 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4817 2.1217 -2.4703 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8108 3.9421 -2.3456 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 1 1 0 4 2 1 0 5 8 1 0 5 6 1 0 7 4 1 0 7 3 1 0 8 7 1 1 9 10 2 0 10 6 1 0 11 9 1 0 11 8 1 0 12 9 1 0 M END
75,273,659
0.375769
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0.727812
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1.692548
7.442314
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3,899,504
OC1=NCC[C@@H](C2CC2)N1
RDKit 3D 10 11 0 0 1 0 0 0 0 0999 V2000 0.4525 -1.1403 0.5536 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8937 -1.0335 1.2276 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7463 -0.3037 -1.6033 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7919 -1.0682 -0.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6673 -0.3810 -0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3315 -0.8804 -1.3973 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6138 -2.9919 -1.3312 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7499 -2.5094 -1.0012 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4116 -2.3423 -1.4564 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4812 -4.3211 -1.5948 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 6 1 0 3 4 1 0 5 1 1 0 5 2 1 0 6 5 1 1 7 8 2 0 8 4 1 0 9 6 1 0 9 7 1 0 10 7 1 0 M END
75,273,660
1.525851
1.221598
-0.669234
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1.855816
7.725312
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3,899,505
O=C1C=NC(=C2CCCCN2)N=C1
RDKit 3D 13 14 0 0 0 0 0 0 0 0999 V2000 0.9657 1.2039 -0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2548 -0.0595 0.7788 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5414 1.3302 -0.2957 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7948 -1.2980 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1906 1.1872 -2.2897 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0346 -1.2425 -2.4458 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8369 -0.0484 -2.7433 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1604 0.0482 -0.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4038 0.0301 -1.4609 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5413 -1.1121 -0.5527 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0355 1.2207 -1.6805 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8824 -1.1997 -1.8362 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9313 -0.0879 -3.3171 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 1 1 0 4 2 1 0 5 11 2 0 6 12 2 0 7 6 1 0 7 5 1 0 8 10 1 0 8 3 1 0 9 8 2 0 10 4 1 0 11 9 1 0 12 9 1 0 13 7 2 0 M END
75,273,663
8.085602
-0.902829
4.112811
-5.37697
-1.942893
3.434077
-16,028.780284
3,899,506
O=C1C=NC(=C2CCNCC2)N=C1
RDKit 3D 13 14 0 0 0 0 0 0 0 0999 V2000 0.7132 1.2641 -0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4643 -0.0137 -0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4372 -0.0812 0.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6503 -1.3062 0.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1038 2.7355 2.5431 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9830 3.9786 2.5969 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7079 1.1706 0.4432 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3727 3.8965 3.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2588 2.0722 1.3284 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6793 -1.1557 -0.4361 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5820 1.8844 1.7221 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4644 3.1257 1.7757 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8674 4.7066 3.8681 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 1 7 1 0 2 4 1 0 2 7 1 0 5 8 1 0 6 8 1 0 7 9 2 0 8 13 2 0 9 11 1 0 9 12 1 0 10 4 1 0 10 3 1 0 11 5 2 0 12 6 2 0 M END
75,273,664
2.165815
-3.604
-2.022058
-6.122562
-2.873522
3.249039
-16,027.86457
3,899,507
C[C@H](/N=C(/O)C(C)(C)C)c1ccc(O)cc1
RDKit 3D 16 16 0 0 1 0 0 0 0 0999 V2000 1.3846 0.5776 0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9800 -0.2384 -0.5332 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8429 -1.5229 -2.6623 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4097 0.4944 -2.4071 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5023 -1.2796 2.6299 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2377 1.0014 2.7858 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5303 -1.3836 4.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2694 0.9128 4.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7747 0.0602 0.4710 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8524 -0.0858 1.9906 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9118 -0.2865 4.7985 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8665 -1.5523 -1.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0112 -0.7090 -1.6435 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9836 -1.2287 -0.1583 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9609 -0.3299 6.1675 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7900 -2.8628 -1.4081 O 0 0 0 0 0 0 0 0 0 0 0 0 9 1 1 1 3 13 1 0 4 13 1 0 5 7 2 0 6 8 1 0 7 11 1 0 8 11 2 0 9 10 1 0 10 5 1 0 10 6 2 0 11 15 1 0 12 14 2 0 13 12 1 0 13 2 1 0 14 9 1 0 16 12 1 0 M END
75,273,666
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RDKit 3D 14 15 0 0 1 0 0 0 0 0999 V2000 1.1841 0.1751 0.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2687 -0.7705 0.4431 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7251 -2.2226 0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9152 -1.5562 -0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2969 -1.2141 0.1362 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4193 1.1970 -0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6359 0.0229 0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6888 -1.2283 0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1891 -0.5021 0.4849 C 0 0 0 0 0 3 0 0 0 0 0 0 5.3338 0.0369 -0.0963 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8626 0.3226 -0.2146 N 0 0 0 0 0 2 0 0 0 0 0 0 6.6849 -0.1945 -0.1633 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7477 1.2307 -0.1633 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8850 -1.2637 1.3834 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 9 1 0 4 3 2 0 6 7 2 0 7 5 1 0 7 1 1 0 8 3 1 0 8 5 2 0 9 11 1 0 9 14 1 0 10 8 1 0 12 10 1 0 12 4 1 0 13 10 2 0 13 6 1 0 M RAD 2 9 2 11 2 M END
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RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 5.3299 1.1430 0.7569 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5865 -2.2681 -3.8952 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7120 -2.5268 -3.1539 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0793 -2.2087 -3.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8155 -2.2066 -1.9336 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9851 -2.7029 -0.7191 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3176 -2.3847 -1.9252 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4696 -2.3517 -2.9979 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3336 -0.7350 -1.7518 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9953 -2.6699 -1.7125 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7998 -0.2234 -0.3934 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8799 -0.5681 -1.7915 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3629 -2.7702 -1.8386 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3066 -2.8487 -0.5880 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3300 -0.6070 0.6593 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7990 0.6676 -0.4930 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 2 8 1 0 3 13 1 0 4 8 2 0 4 7 1 0 5 7 1 0 5 9 1 0 6 14 1 0 7 6 2 0 8 10 1 0 9 11 1 0 10 14 2 0 11 15 2 0 9 12 1 1 13 10 1 0 16 11 1 0 16 1 1 0 M END
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RDKit 3D 15 16 0 0 1 0 0 0 0 0999 V2000 -1.6436 1.1863 -0.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4157 0.0541 -0.2555 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9701 1.3091 -0.2984 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9080 -0.8409 0.2992 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3014 0.7636 -0.2621 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0963 0.4957 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5100 1.0474 0.0250 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4514 -0.6495 0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9147 1.7462 -1.2818 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7269 0.9635 -2.3602 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2357 2.9017 -1.4839 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2305 2.0730 -1.2389 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7201 1.8919 1.2005 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6980 -1.0830 0.0780 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6647 -1.3843 0.3347 N 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 1 2 2 0 2 14 1 0 3 5 2 0 3 6 1 0 4 15 1 0 5 8 1 0 6 7 1 0 6 4 2 0 7 13 1 1 8 14 2 0 8 15 1 0 9 12 1 0 9 7 1 0 10 9 1 0 11 9 1 0 M END
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RDKit 3D 12 14 0 0 1 0 0 0 0 0999 V2000 -1.6719 1.1527 0.1521 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3593 -0.0427 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9380 1.4169 0.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0404 -0.7257 -0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8535 2.1413 1.4465 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2946 0.7927 0.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1248 0.6465 0.1555 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4724 1.2790 0.2854 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3383 -0.6558 -0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5556 -1.1640 -0.1214 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5513 2.7423 0.1418 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8335 -1.3454 -0.1097 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 4 7 2 0 6 1 1 0 6 3 2 0 7 3 1 0 8 7 1 1 8 5 1 0 9 6 1 0 10 9 2 0 10 2 1 0 11 8 1 0 11 5 1 0 12 9 1 0 12 4 1 0 M END
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RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 1.0480 0.3467 -0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2991 -0.0250 -1.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9571 1.7415 3.3591 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8825 1.4735 4.7199 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2795 0.8647 1.5398 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5432 -0.4943 2.5305 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8473 1.0616 2.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1112 0.0763 1.3991 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5039 -0.1566 0.0202 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0453 0.3146 -2.6792 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2142 0.4373 3.9462 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5836 -1.5594 -0.4627 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8181 0.6738 5.0967 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0927 -0.3109 3.7592 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7264 1.2222 -3.4115 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0973 -0.4814 -2.9591 O 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 2 1 1 0 3 4 2 0 4 13 1 0 5 7 2 0 6 14 1 0 7 3 1 0 7 11 1 0 8 5 1 0 8 6 2 0 9 8 1 0 10 2 1 0 11 13 2 0 9 12 1 1 14 11 1 0 15 10 2 0 16 10 1 0 M END
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RDKit 3D 15 17 0 0 1 0 0 0 0 0999 V2000 -1.7738 1.0301 0.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3922 -0.2035 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6023 3.4537 -0.6453 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8858 3.7930 0.8151 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8163 1.4531 0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0371 -0.6140 -0.1893 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6987 1.9001 1.5349 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3787 0.7563 0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0467 0.7591 -0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3685 1.4918 0.0859 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3405 -0.6906 -0.1138 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3337 2.7231 -0.7153 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5260 -1.2717 -0.1555 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8682 -1.3063 -0.2395 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9251 2.6120 1.6076 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 4 1 0 4 15 1 0 6 9 2 0 7 15 1 0 8 5 2 0 8 1 1 0 10 9 1 1 9 5 1 0 10 7 1 0 11 8 1 0 12 3 1 0 12 10 1 0 13 11 2 0 13 2 1 0 14 6 1 0 14 11 1 0 M END
75,273,676
3.352981
0.26106
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RDKit 3D 15 16 0 0 1 0 0 0 0 0999 V2000 2.9625 0.8703 3.9115 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0854 0.9811 2.8752 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8827 2.1380 1.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0097 2.2517 0.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0572 7.4356 2.1212 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3266 8.5544 2.4926 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0887 5.3016 0.9386 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7107 5.5174 0.5526 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1092 6.5548 1.5259 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8695 4.7671 0.4495 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8240 3.3823 -0.1776 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8614 7.3056 1.6222 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9039 3.2767 -1.1721 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9755 8.4923 2.1917 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7200 6.7509 1.1273 N 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 6 2 0 7 9 2 0 8 15 1 0 9 12 1 0 9 5 1 0 10 8 2 0 10 7 1 0 11 10 1 0 11 4 1 0 12 14 2 0 11 13 1 6 14 6 1 0 15 12 1 0 M END
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RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 3.3320 1.3482 -2.5263 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5894 0.5097 -3.5809 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5838 0.6570 -1.1754 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3902 -1.4519 -4.4844 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5894 -0.7581 -4.3785 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1810 0.0694 -3.1719 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2992 -1.1277 -2.9268 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7085 0.5569 -1.2485 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5742 -0.9392 -3.4391 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8492 -0.3749 -1.8157 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4565 -0.6123 -1.2250 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4373 0.0504 -2.8054 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4529 -1.2206 0.1182 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6356 0.1680 -3.3528 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9615 0.7497 -1.7393 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5243 -0.6745 -4.1917 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 2 6 1 0 2 1 1 0 4 5 2 0 4 9 1 0 5 14 1 0 7 10 1 0 9 7 2 0 9 12 1 0 10 8 2 0 10 11 1 0 11 3 1 0 11 13 1 1 12 15 1 0 14 12 2 0 15 8 1 0 16 6 1 0 M END
75,273,679
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CN[C@@H](C)c1c[nH]c2nccc-2c1
RDKit 3D 13 14 0 0 1 0 0 0 0 0999 V2000 2.7974 -0.6007 1.2939 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3881 0.1020 -2.3804 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1334 3.9572 1.2057 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7787 5.2983 1.1762 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5456 1.9473 0.6282 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3409 2.7161 0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7434 0.2241 0.0002 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9557 3.2552 0.8224 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2165 1.6634 0.2252 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9922 4.3292 0.5997 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4544 -0.5063 -1.0552 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4676 5.5450 0.8054 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7288 4.0071 0.2098 N 0 0 0 0 0 0 0 0 0 0 0 0 2 11 1 0 4 3 2 0 5 8 2 0 6 13 1 0 6 9 2 0 7 9 1 0 7 1 1 1 8 3 1 0 9 5 1 0 10 12 2 0 10 8 1 0 11 7 1 0 12 4 1 0 13 10 1 0 M END
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RDKit 3D 18 20 0 0 1 0 0 0 0 0999 V2000 0.1271 0.7650 -1.4437 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9613 0.4022 0.7605 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3999 3.9370 5.1919 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3717 -0.5366 -1.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4253 -0.8845 0.6925 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7020 3.5821 5.9572 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3476 2.6788 -0.3175 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5082 3.9008 2.5689 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5809 3.1578 1.6133 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8149 1.2652 -0.3307 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0139 3.7540 3.8425 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2806 3.5986 1.4307 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2744 3.7476 0.0156 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3906 3.2866 3.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8409 5.0687 -0.2948 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2357 -1.3640 -0.3684 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8102 3.1817 5.2303 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1075 3.0104 2.8586 N 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 1 10 1 0 3 6 2 0 4 16 1 0 5 2 1 0 7 13 1 0 8 11 2 0 9 18 1 0 10 7 1 0 10 2 2 0 11 14 1 0 11 3 1 0 12 9 2 0 12 8 1 0 13 12 1 0 14 17 2 0 13 15 1 1 16 5 2 0 17 6 1 0 18 14 1 0 M END
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RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 3.2119 6.8937 -1.3542 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1385 5.4019 -2.6974 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8576 6.3190 -1.9429 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9616 4.1570 -1.9151 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3005 3.7429 -1.6492 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3311 4.8121 0.3224 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0540 5.0077 -1.8635 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0827 4.0513 -0.8101 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1420 3.1330 -0.8403 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8988 4.9702 -0.9912 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2757 5.7844 -0.6484 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0986 1.7746 -1.3454 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3422 6.5649 -0.6824 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4004 5.6487 0.3862 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8389 5.2336 0.1931 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5532 5.7333 -1.8894 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 2 7 1 0 3 13 1 0 4 7 2 0 4 8 1 0 5 10 1 0 5 9 1 0 6 14 1 0 7 11 1 0 8 6 2 0 9 8 1 0 10 15 2 0 11 14 1 0 9 12 1 6 13 11 2 0 16 1 1 0 16 10 1 0 M END
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3,899,535
N[C@H]1NNC[C@H]1C(=O)c1cccnc1
RDKit 3D 14 15 0 0 1 0 0 0 0 0999 V2000 -2.3540 -4.8422 3.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7884 -4.8652 2.7086 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6034 -4.2432 4.1436 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7490 -3.7274 1.9245 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0948 -3.7220 -1.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4938 -4.2971 1.6396 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5977 -4.6822 -0.1222 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0129 -4.2764 0.2214 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5083 -6.0557 -0.9127 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6494 -6.4580 -1.7110 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2989 -3.6895 3.1394 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1673 -4.5203 -1.7143 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6721 -5.8644 -1.8043 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7803 -3.9369 -0.6760 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 2 1 1 0 4 11 2 0 5 7 1 0 6 4 1 0 6 2 2 0 7 8 1 6 8 6 1 0 9 7 1 0 9 10 1 6 11 3 1 0 12 5 1 0 13 12 1 0 13 9 1 0 14 8 2 0 M END
75,273,787
1.229129
-0.628785
3.662272
-6.030043
-2.089834
3.940209
-17,533.730422
3,899,539
O=C1C=CN[C@H]2C[C@@H](c3ccncc3)NN12
RDKit 3D 16 18 0 0 1 0 0 0 0 0999 V2000 -0.6854 1.9361 0.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6678 0.0142 -0.2619 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0335 5.8792 2.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7857 1.0781 0.1832 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4949 -0.7539 -0.2175 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1473 5.6215 2.7765 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3977 2.5554 1.3511 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5881 1.3971 -0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8577 2.2286 -0.0671 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9674 3.9826 1.1496 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8466 5.2334 0.7585 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7142 -0.2472 0.0016 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1483 4.8075 2.3264 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7684 3.5720 -0.7484 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9840 4.5800 0.2500 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1905 5.2644 0.0932 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 2 5 1 0 2 8 2 0 3 6 2 0 5 12 2 0 8 1 1 0 9 8 1 1 9 7 1 0 10 7 1 1 10 13 1 0 11 3 1 0 12 4 1 0 13 6 1 0 14 9 1 0 14 15 1 0 15 11 1 0 15 10 1 0 16 11 2 0 M END
75,273,819
5.351044
-0.3099
4.263202
-5.649084
-0.770082
4.879001
-19,607.760206
3,899,540
[O][N]/C=C1\C=CN=C2OCCO[C@H]21
RDKit 3D 13 14 0 0 1 0 0 0 0 0999 V2000 2.3786 -0.0620 0.3134 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9719 -1.2697 -0.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0353 1.0142 0.5676 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5232 -0.0440 -0.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6310 2.1818 1.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4237 1.0084 0.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1430 0.7932 -0.3588 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2196 -0.6871 -0.4427 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6570 -1.6240 -0.4493 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8699 2.4014 1.7145 N 0 0 0 0 0 2 0 0 0 0 0 0 2.9432 3.4826 2.3074 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.9085 1.6737 0.0069 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5038 -1.0420 -0.6074 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 2 1 2 0 4 3 1 0 5 10 1 0 6 5 2 0 7 12 1 1 7 6 1 0 8 7 1 0 9 8 2 0 9 2 1 0 10 11 1 0 12 3 1 0 13 8 1 0 13 4 1 0 M RAD 2 10 2 11 2 M END
75,273,820
-4.816345
-1.202433
-2.031112
-5.526632
-2.740186
2.786446
-17,542.977958
3,899,542
CC1=NC(=O)[C@H]2N=CC(Br)=CC2=N1
RDKit 3D 13 14 0 0 1 0 0 0 0 0999 V2000 1.2098 0.4196 -1.7685 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1523 -2.6644 0.4697 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1495 -1.6742 1.5139 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3840 0.2304 -0.8572 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2804 -2.8183 1.1993 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8225 -1.3391 -0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8451 -0.2434 0.1958 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0928 1.0845 0.4745 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7917 -4.5097 1.9037 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.9590 -0.4868 1.0793 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6766 -1.1156 -0.5737 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9719 1.2730 -0.3515 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4707 1.9093 1.2689 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 2 5 2 0 4 11 1 0 4 12 2 0 5 3 1 0 5 9 1 0 6 7 1 0 6 2 1 0 7 8 1 0 7 10 1 1 8 13 2 0 10 3 2 0 11 6 2 0 12 8 1 0 M END
75,273,823
-0.135883
-4.156221
-1.921473
-6.800125
-3.355164
3.444961
-84,947.75964
3,899,543
O=C1N=CC(F)=C[C@@H]1CCCO
RDKit 3D 12 12 0 0 1 0 0 0 0 0999 V2000 1.2421 -0.0329 0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5435 -0.6600 1.2612 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9770 -0.7633 -1.2746 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5529 -1.5022 2.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5374 0.6015 3.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0136 -0.7723 1.1556 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2870 -0.8261 3.2395 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6582 0.6013 0.9404 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7838 -1.3849 4.3611 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2255 1.2990 2.0439 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1836 -2.1736 -1.1887 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6609 1.1233 -0.1576 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 11 1 0 3 1 1 0 4 7 2 0 5 7 1 0 6 2 1 1 6 4 1 0 7 9 1 0 8 6 1 0 8 10 1 0 10 5 2 0 12 8 2 0 M END
75,273,825
2.555905
-1.999874
1.843915
-6.900807
-2.489842
4.410966
-16,758.324259
3,899,549
C[C@H](N)C[C@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1O
RDKit 3D 14 14 0 0 1 0 0 0 0 0999 V2000 1.3937 -0.1767 -0.2721 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5872 -0.0324 5.2855 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4077 0.1387 1.2874 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7953 0.4189 -0.1032 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8876 0.6901 4.9111 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6704 0.7237 2.4946 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7922 2.2262 4.9865 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5565 2.2599 2.4699 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9844 2.7881 3.8017 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6415 -0.0736 -1.2035 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1022 2.8129 4.8984 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7957 2.9063 2.1860 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9423 4.1992 3.8091 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4121 0.2864 3.6460 O 0 0 0 0 0 0 0 0 0 0 0 0 4 1 1 1 6 3 1 6 4 3 1 0 5 7 1 0 5 2 1 6 6 14 1 0 8 6 1 0 8 9 1 0 9 13 1 6 9 7 1 0 10 4 1 0 7 11 1 6 8 12 1 1 14 5 1 0 M END
75,274,030
0.545637
-2.470128
3.248311
-6.223244
1.374175
7.597419
-19,320.26536
3,899,550
CC[C@]12C=CC(=O)C[C@@H]1OCCO2
RDKit 3D 13 14 0 0 1 0 0 0 0 0999 V2000 6.7579 2.2183 2.6483 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4424 2.8174 2.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1757 2.9056 2.0805 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1666 2.7804 1.1819 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2197 -0.7988 1.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6996 0.3121 0.1813 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2795 1.1293 3.5857 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1620 2.1576 3.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8730 0.6995 2.2524 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3755 1.9070 1.4364 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2957 2.3484 4.2028 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8876 -0.2832 2.4063 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8070 1.4286 0.1487 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 8 1 0 4 10 1 0 4 3 2 0 5 12 1 0 6 5 1 0 8 7 1 0 8 11 2 0 9 12 1 0 9 7 1 1 10 2 1 1 10 9 1 0 13 6 1 0 13 10 1 0 M END
75,274,168
2.595354
-0.63588
-2.370197
-6.666789
-1.570097
5.096692
-16,738.246952
3,899,553
CC(C)C[C@@H](C)/C=C/[N+](=O)[O-]
RDKit 3D 11 10 0 0 1 0 0 0 0 0999 V2000 0.6918 -0.4122 0.3191 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4060 0.9270 1.6024 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5104 -1.8320 -0.2384 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7646 0.2645 -1.3483 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2966 1.4867 -1.3673 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1325 -1.0002 0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1239 0.1436 0.3114 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6094 -0.5841 -0.1185 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4292 2.2361 -2.6113 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0426 1.7268 -3.6643 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9330 3.3571 -2.5108 O 0 0 0 0 0 0 0 0 0 0 0 0 8 3 1 6 4 8 1 0 5 4 2 0 6 7 1 0 7 1 1 0 7 2 1 0 8 6 1 0 9 11 1 0 9 5 1 0 10 9 2 0 M CHG 2 9 1 11 -1 M END
75,274,366
-1.066341
-3.224337
3.512582
-7.749802
-2.280314
5.469488
-14,122.133465
3,899,555
C=CCO/C(O)=N\C1=CC(=O)[C@H]2O[C@@H]2[C@@H]1O
RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 4.3609 3.5405 -2.8699 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5460 2.4907 -3.6683 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4961 1.3772 -3.3602 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6990 -1.8701 -4.3413 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4459 -2.4086 -3.3255 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2514 -2.1987 -4.6233 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8815 -3.4729 -2.3346 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7811 -2.7528 -3.2947 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6395 -3.9221 -3.0858 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3555 -1.0238 -3.1942 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7961 -2.1713 -3.1119 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7039 -2.0378 -5.6935 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6246 -2.8229 -1.0988 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6842 -0.9101 -3.0011 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7418 0.1314 -3.4354 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2377 -3.9928 -2.7848 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 2 0 4 5 2 0 5 11 1 0 5 7 1 0 6 4 1 0 6 8 1 0 7 13 1 1 8 9 1 0 8 16 1 6 9 16 1 1 9 7 1 0 10 11 2 0 10 14 1 0 12 6 2 0 15 3 1 0 15 10 1 0 M END
75,274,419
5.685909
2.039279
2.49441
-6.264061
-1.537443
4.726618
-22,269.082318
3,899,556
CCCCCC(=O)/C=C/CCC=O
RDKit 3D 13 12 0 0 0 0 0 0 0 0999 V2000 5.3477 2.6277 0.5444 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6648 1.2619 0.4196 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1673 0.2416 1.4492 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3235 -4.8179 -0.4039 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4715 -1.1209 1.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9433 -3.8804 0.7001 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3027 -4.1770 -1.3995 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9714 -2.1653 2.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6969 -3.4863 0.9977 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7709 -5.1267 -2.4795 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4253 -2.5536 2.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4454 -6.2903 -2.5608 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3253 -2.1019 2.8249 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 4 6 1 0 5 3 1 0 5 8 1 0 6 9 2 0 7 4 1 0 9 11 1 0 10 7 1 0 11 8 1 0 11 13 2 0 12 10 2 0 M END
75,274,446
-0.812947
1.151675
-1.596764
-6.533454
-1.428598
5.104856
-15,794.54707
3,899,559
C=C1c2cc(OC)c(OC)cc2OC[C@H]1O
RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 0.9834 0.0834 0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1999 -5.5390 -1.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2722 -4.0297 -0.6676 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8264 -2.3232 -0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5021 -1.8356 -0.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1943 1.5065 -1.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3194 0.1631 -0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2364 -0.9849 -0.2317 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0145 1.5155 -0.0402 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5956 -0.7719 -0.5209 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7011 -3.3908 -0.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0713 -3.1447 -0.4201 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1628 2.6167 -0.3144 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2402 -4.6617 0.1063 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8820 -4.2376 -0.4657 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1310 0.4742 -0.7129 O 0 0 0 0 0 0 0 0 0 0 0 0 2 14 1 0 3 15 1 0 5 10 2 0 5 12 1 0 6 16 1 0 6 9 1 0 7 9 1 0 7 1 2 0 8 7 1 0 8 4 2 0 10 8 1 0 11 4 1 0 11 14 1 0 12 11 2 0 9 13 1 6 15 12 1 0 16 10 1 0 M END
75,274,457
1.175846
-0.936484
-2.430079
-5.406902
-0.715659
4.691243
-20,858.508293
3,899,561
N#C/C(=C\c1ccccc1)CN1N[N][N][C]1[NH]
RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 -1.8257 -0.5206 0.5509 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0533 -1.6191 0.1626 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2081 0.7050 0.8048 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3267 -1.5020 0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1717 0.8257 0.6701 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4058 -0.0403 0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3241 -2.2710 -0.3623 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8700 -0.3587 -0.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9667 -0.2720 0.2831 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4374 -0.8688 -0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6970 -0.4184 1.5067 C 0 0 0 0 0 3 0 0 0 0 0 0 3.3749 -3.4195 -0.5592 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5302 0.7586 1.9651 N 0 0 0 0 0 2 0 0 0 0 0 0 7.8004 -1.3134 1.6516 N 0 0 0 0 0 2 0 0 0 0 0 0 7.6016 -2.3392 0.9324 N 0 0 0 0 0 2 0 0 0 0 0 0 6.4644 -2.2055 0.2053 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7672 -1.0905 0.7029 N 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 2 1 1 0 4 2 2 0 4 9 1 0 5 3 1 0 6 9 1 0 7 10 1 0 8 10 1 0 8 17 1 0 9 5 2 0 10 6 2 0 11 14 1 0 11 13 1 0 12 7 3 0 15 14 1 0 16 17 1 0 16 15 1 0 17 11 1 0 M RAD 4 11 2 13 2 14 2 15 2 M END
75,274,470
-4.398745
2.271073
-1.216761
-6.225965
-2.274872
3.951093
-20,505.904593
3,899,563
CCCCCC(=O)/C=C/CC/C=C/C(C)=O
RDKit 3D 16 15 0 0 0 0 0 0 0 0999 V2000 6.0251 -0.1399 -5.9216 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8604 -1.7336 5.6733 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8662 -0.7694 -4.5334 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1689 0.2094 -3.3921 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7137 -0.8285 1.7886 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4805 -1.7202 1.4919 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0134 -0.4097 -1.9969 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8102 -1.5881 2.4716 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4121 -0.9744 0.7453 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3033 -1.3182 3.6882 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3194 0.5948 -0.8666 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1681 -0.7644 1.2011 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3912 -2.1428 4.2879 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0897 -0.0075 0.5152 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8817 -3.0965 3.7022 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0036 0.1100 1.0680 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 3 4 1 0 4 7 1 0 5 8 1 0 6 5 1 0 7 11 1 0 8 10 2 0 9 12 2 0 9 6 1 0 10 13 1 0 11 14 1 0 13 2 1 0 14 16 2 0 14 12 1 0 15 13 2 0 M END
75,274,476
1.395372
1.502653
-0.920586
-6.552502
-1.580981
4.97152
-18,970.776153
3,899,565
COc1ccc(OC)c(C[C@@H]2CO[C@H](C)O2)c1
RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 2.8753 0.5112 0.5402 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9247 1.7997 -8.3611 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1352 -4.4222 -4.8002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5384 -1.7794 -7.7748 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0974 -2.6725 -6.8027 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 0.0624 -6.3141 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0461 -0.2778 -4.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8673 -1.2097 -2.3737 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5458 0.4670 -0.8158 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5592 -0.8211 -5.3226 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4964 -0.4029 -7.5382 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1593 0.0084 -2.9938 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6106 -2.2036 -5.5759 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9461 0.3966 -8.5551 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1627 -3.0245 -4.5680 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1612 -0.8012 -1.0354 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5920 0.6384 -1.8429 O 0 0 0 0 0 0 0 0 0 0 0 0 3 15 1 0 4 11 2 0 4 5 1 0 5 13 2 0 6 10 2 0 12 7 1 6 8 16 1 0 9 1 1 1 10 7 1 0 11 6 1 0 12 8 1 0 12 17 1 0 13 10 1 0 13 15 1 0 14 2 1 0 14 11 1 0 16 9 1 0 17 9 1 0 M END
75,274,484
-0.094791
-0.25136
-1.458485
-5.417787
-0.14422
5.273566
-21,961.804478
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COc1ccc(OC)c2c1C[C@H](CO)O[C@H]2C
RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 0.7120 0.3321 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7815 -0.9118 -5.6385 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1336 -3.8035 0.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6863 -2.1736 -3.3571 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1505 -2.7459 -2.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4053 1.5460 -2.5884 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9535 3.7452 -1.3671 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2417 0.3503 -0.1517 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5627 2.2822 -1.5525 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2857 0.0442 -2.4435 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7613 -0.7906 -3.4791 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6868 -1.9319 -1.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7438 -0.5257 -1.2917 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1579 4.3667 -0.3746 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2849 -0.1339 -4.5644 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1663 -2.4022 0.0147 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7376 1.6878 -0.2612 O 0 0 0 0 0 0 0 0 0 0 0 0 2 15 1 0 4 5 2 0 5 12 1 0 6 10 1 0 6 9 1 0 7 14 1 0 8 1 1 6 9 7 1 1 9 17 1 0 10 13 1 0 11 4 1 0 11 10 2 0 12 16 1 0 13 12 2 0 13 8 1 0 15 11 1 0 16 3 1 0 17 8 1 0 M END
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RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 2.3204 -0.5939 1.9443 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9666 0.7377 -3.4536 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8249 0.4443 -2.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0517 1.5235 0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2217 2.5703 -0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8401 0.2680 -4.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8987 -0.7283 -0.7147 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4800 0.0396 -1.1857 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 -0.3265 0.5371 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6776 0.0965 -0.2209 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6216 -0.1818 -1.9025 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8367 2.4120 -0.5351 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3513 0.9685 -0.7489 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3475 -0.8238 -0.4688 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0928 3.3595 -0.7304 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0090 -0.2962 -3.1256 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8264 0.5653 0.5470 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 3 11 2 0 5 4 2 0 6 2 2 0 6 16 1 0 10 7 1 6 8 13 1 0 8 10 1 0 9 17 1 0 9 1 1 0 10 4 1 0 11 7 1 0 12 5 1 0 13 12 1 0 13 17 1 1 14 9 2 0 15 12 2 0 16 11 1 0 M END
75,274,534
3.884326
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RDKit 3D 17 19 0 0 1 0 0 0 0 0999 V2000 1.0021 -0.4251 0.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1685 4.8250 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6883 4.4350 -1.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2160 3.9426 1.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2553 3.1706 -1.3793 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7757 2.6749 0.9383 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3763 -0.2481 -0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2984 2.2715 -0.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9326 0.9368 -0.4676 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1945 -1.4495 -0.1711 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0192 -0.1549 -1.2957 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1501 0.9854 -1.1232 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2077 -0.1858 -0.3539 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1503 -1.4553 0.3103 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4154 -2.2734 -0.6560 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3254 -1.3994 -1.0283 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9470 -2.5063 0.4099 O 0 0 0 0 0 0 0 0 0 0 0 0 2 4 2 0 3 2 1 0 5 3 2 0 5 8 1 0 6 4 1 0 7 1 1 0 8 6 2 0 9 8 1 0 9 7 2 0 10 7 1 0 10 17 2 0 11 12 1 1 11 16 1 0 11 13 1 0 12 9 1 0 13 14 1 0 15 14 1 0 16 15 1 0 16 10 1 0 M END
75,274,540
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5.262799
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RDKit 3D 14 14 0 0 1 0 0 0 0 0999 V2000 4.2457 0.6894 -1.3012 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1274 -8.0498 -5.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0293 -7.2193 -5.2351 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8864 -7.8978 -3.8452 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6927 -6.2383 -4.3007 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5446 -6.9202 -2.9124 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6358 -1.8230 -1.3934 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8016 -2.8653 -1.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4596 -0.4974 0.5026 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0939 -5.0163 -2.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3842 -0.6277 -0.5022 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4436 -6.0824 -3.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3159 -0.3915 1.2800 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0083 -3.9161 -2.2824 O 0 0 0 0 0 0 0 0 0 0 0 0 11 1 1 6 2 4 2 0 3 2 1 0 3 5 2 0 4 6 1 0 5 12 1 0 7 11 1 0 8 7 2 0 9 13 3 0 11 9 1 0 12 6 2 0 12 10 1 0 14 10 1 0 14 8 1 0 M END
75,274,549
-3.919829
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C=C[C@@H](CC)[C@@H]1O[C@](C)(O)CC[C@H]1C
RDKit 3D 14 14 0 0 1 0 0 0 0 0999 V2000 1.5071 0.7139 -0.3939 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7345 1.9931 3.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5684 3.6795 0.5097 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5066 -1.0732 -0.4454 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4701 0.4637 0.4943 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1504 1.5689 2.6617 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2702 1.8178 0.7533 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5658 0.4359 1.3475 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8639 2.3127 1.1402 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3618 1.5052 1.1299 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8364 1.2339 0.7360 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4694 -0.5784 1.0073 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6418 -1.6624 1.8872 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1795 -0.0310 1.3176 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 9 3 1 6 5 10 1 0 6 2 1 0 7 9 1 0 7 8 1 0 10 6 1 1 11 10 1 0 11 9 1 0 11 14 1 1 12 4 1 6 12 14 1 0 12 8 1 0 12 13 1 0 M END
75,274,665
0.058205
0.716437
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CN(C)c1ccc(/C=C/c2cnco2)cc1
RDKit 3D 16 17 0 0 0 0 0 0 0 0999 V2000 2.4210 -1.9335 0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2512 0.1523 -0.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6044 2.3632 2.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7261 0.3658 2.7512 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3552 2.4723 3.8852 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8709 1.6380 1.1341 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0007 -0.3778 1.8307 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3353 3.7983 4.1536 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2675 5.7501 5.5636 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6283 4.6205 6.7199 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5592 1.7552 2.8979 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0542 0.2409 0.9821 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1472 4.4512 5.1439 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2177 5.8392 6.5699 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3425 -0.4826 0.0384 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0362 3.7133 5.9005 O 0 0 0 0 0 0 0 0 0 0 0 0 2 15 1 0 3 11 2 0 4 11 1 0 5 8 2 0 6 3 1 0 7 4 2 0 8 13 1 0 9 14 1 0 11 5 1 0 12 6 2 0 12 7 1 0 13 9 2 0 13 16 1 0 14 10 2 0 15 1 1 0 15 12 1 0 16 10 1 0 M END
75,274,734
-2.692389
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CC1(C)[C@@H](C(C#N)C#N)[C@]1(O)c1ccccc1
RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 0.8745 -0.0937 -0.8302 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1044 0.9392 -1.4819 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1318 0.7547 4.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7921 -0.2929 4.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1521 1.6363 3.1701 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6939 -0.4594 3.2264 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7475 1.4665 2.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9479 -2.2056 1.2253 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6009 -2.1357 -1.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4511 -1.3995 0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6768 0.4167 2.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9917 -0.9883 0.3304 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3252 0.1515 -0.4395 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6984 0.3122 1.0363 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3040 -2.8261 2.1384 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6869 -2.6886 -2.1921 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8852 1.0381 1.3149 O 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 2 13 1 0 3 4 2 0 5 3 1 0 6 4 1 0 7 11 1 0 7 5 2 0 8 15 3 0 9 10 1 0 12 10 1 6 10 8 1 0 11 6 2 0 12 14 1 0 13 12 1 0 13 14 1 0 14 17 1 6 14 11 1 0 16 9 3 0 M END
75,274,736
-3.852735
5.078518
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CC[C@H](SC(C)(C)C)c1ccccc1
RDKit 3D 14 14 0 0 1 0 0 0 0 0999 V2000 1.9999 -1.7472 1.2666 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6056 0.9558 -4.7155 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3122 -1.4131 -4.2501 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0987 -0.7237 -3.9393 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6121 -0.6277 0.2942 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6690 -3.3850 -0.2256 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5412 -4.0259 -0.7364 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6255 -2.0097 0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3786 -3.2949 -0.9958 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4663 -1.2834 -0.2421 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3237 -1.9158 -0.7558 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9615 -1.1487 -1.0103 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3681 -0.2798 -3.8289 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7744 0.3428 -2.1056 S 0 0 0 0 0 0 0 0 0 0 0 0 2 13 1 0 3 13 1 0 4 13 1 0 5 1 1 0 6 8 2 0 7 6 1 0 9 11 1 0 9 7 2 0 10 8 1 0 11 10 2 0 12 11 1 0 12 5 1 1 13 14 1 0 14 12 1 0 M END
75,274,762
-0.195827
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RDKit 3D 15 15 0 0 1 0 0 0 0 0999 V2000 0.9539 0.3989 -0.1906 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7063 6.2965 1.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1347 0.8164 2.8858 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0784 1.4081 0.4095 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1249 2.8087 2.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4234 0.0463 -0.0019 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5774 4.7928 1.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1918 2.1127 1.3818 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0138 0.5827 1.3091 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2655 1.1511 1.6814 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5333 -1.3709 -0.0188 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0021 4.1489 0.1745 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1918 4.2433 2.1016 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4612 2.2781 2.0105 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3443 0.0701 1.4545 O 0 0 0 0 0 0 0 0 0 0 0 0 6 1 1 1 4 10 1 0 6 9 1 0 7 2 1 0 7 13 1 0 8 14 1 0 8 5 1 1 9 8 1 0 9 15 1 6 10 14 1 0 10 3 1 0 11 6 1 0 12 7 2 0 13 5 1 0 15 10 1 0 M END
75,274,842
1.47711
2.000936
1.179851
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0.125172
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CC(=O)O[C@@H](C)[C@H]1OC(C)(C)O[C@@H]1CO
RDKit 3D 15 15 0 0 1 0 0 0 0 0999 V2000 1.5330 -0.9260 -0.4732 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3698 2.9352 0.5018 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8778 1.1984 -5.1715 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7435 1.8988 -3.9758 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0990 2.1116 -2.2681 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1877 0.4483 -0.5475 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7366 1.9203 0.6649 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5922 2.0620 -2.0094 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0420 0.6369 -1.8037 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2096 1.5015 -3.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5067 3.4112 -2.6452 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1847 1.5340 1.7214 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1614 1.4749 -0.5459 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9025 2.5611 -3.1587 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3170 0.3466 -2.9927 O 0 0 0 0 0 0 0 0 0 0 0 0 2 7 1 0 3 10 1 0 4 10 1 0 8 5 1 6 6 13 1 0 6 1 1 6 7 12 2 0 8 9 1 0 9 6 1 0 10 14 1 0 10 15 1 0 11 5 1 0 13 7 1 0 14 8 1 0 9 15 1 6 M END
75,274,843
-1.636695
-0.839697
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0.204085
7.09945
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3,899,587
COC(=O)/C=C/C[C@@H]1CC[CH][N]1
RDKit 3D 12 12 0 0 1 0 0 0 0 0999 V2000 3.6143 1.2486 1.9825 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7184 -2.4327 0.9467 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8216 -2.8806 1.5715 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1607 -3.5843 1.3251 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4146 -2.2733 1.3815 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3586 -1.6274 1.8041 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5189 -4.3598 1.4609 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.5930 -3.4451 0.7749 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2047 -0.5170 1.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3592 -4.6824 1.0431 N 0 0 0 0 0 2 0 0 0 0 0 0 2.3893 -0.2174 0.1488 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7679 0.1507 2.3511 O 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 2 4 1 0 2 6 2 0 5 3 1 0 7 3 1 0 8 10 1 0 8 4 1 1 8 5 1 0 9 6 1 0 9 12 1 0 10 7 1 0 11 9 2 0 M RAD 2 7 2 10 2 M END
75,274,855
-1.566315
1.049652
1.649177
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6.035485
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C=CC1=C(C)CC[C@@H]2C(C)(C)CCC[C@@]12C
RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 0.8606 -2.1529 2.9553 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3972 -0.9149 4.4637 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7427 -1.9989 -1.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5959 0.0651 -1.8143 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9141 0.6600 0.1027 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4164 -1.1919 2.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9506 -1.8117 -1.8556 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2345 -0.6351 2.7615 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6238 -0.3173 1.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4314 -2.1924 -1.9387 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4610 -1.7773 -0.4016 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7524 -0.8499 2.9956 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8645 -0.9704 1.9808 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7907 -1.1706 0.3499 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3712 -1.2866 -1.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2738 -0.7999 0.4918 C 0 0 2 0 0 0 0 0 0 0 0 0 4 15 1 0 6 1 2 0 7 11 1 0 8 12 1 0 9 8 1 0 10 7 1 0 10 15 1 0 11 16 1 0 12 2 1 0 13 6 1 0 13 12 2 0 14 16 1 0 14 9 1 1 15 3 1 0 15 14 1 0 16 5 1 6 16 13 1 0 M END
75,274,858
0.265184
0.0492
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0.029933
5.825958
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3,899,592
C=C(CO)[C@@H](C)OCOC
RDKit 3D 10 9 0 0 1 0 0 0 0 0999 V2000 -0.0337 -0.5591 -0.9584 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2115 0.8364 1.2269 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7771 -3.1705 2.1388 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8774 0.6474 -2.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9728 -2.7514 0.6729 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2316 -0.1393 -0.8926 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1207 -0.3928 0.3183 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1103 0.7202 -3.2082 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3368 -3.0565 0.7921 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6356 -1.4641 1.1383 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 4 6 1 0 5 9 1 0 5 10 1 0 6 7 1 0 7 10 1 0 7 2 1 1 8 4 1 0 9 3 1 0 M END
75,274,890
0.753721
-1.104933
0.888235
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7.232786
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3,899,593
C=C(/C=C/CO)[C@@H](C)OCOC
RDKit 3D 12 11 0 0 1 0 0 0 0 0999 V2000 -0.2239 0.6276 -0.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5961 -0.1733 -2.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4433 1.7934 0.8465 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4303 2.6670 -2.7642 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6755 2.2756 -2.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5031 3.8813 -3.6436 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1172 1.9093 0.5094 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7918 1.1059 -1.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1732 0.4583 -1.1500 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9789 3.5732 -4.9547 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2781 2.6064 0.8029 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1796 1.4189 -0.8219 O 0 0 0 0 0 0 0 0 0 0 0 0 9 2 1 6 4 5 2 0 5 8 1 0 6 4 1 0 7 11 1 0 8 9 1 0 8 1 2 0 9 12 1 0 10 6 1 0 11 3 1 0 12 7 1 0 M END
75,274,891
0.862956
-2.366271
1.009892
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5.518469
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3,899,594
C=C([C@H]1O[C@@H]1CO)[C@@H](C)OCOC
RDKit 3D 13 13 0 0 1 0 0 0 0 0999 V2000 3.2642 1.6494 1.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2872 -1.4578 -0.4707 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8156 -1.4692 2.8848 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4753 1.9653 -3.6443 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4060 -0.7844 2.5366 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5953 0.8955 0.1661 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3387 -0.5934 0.3626 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9274 1.9322 -2.2052 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0541 1.4668 -1.1048 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9324 3.1391 -4.2997 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3868 -1.6962 2.1778 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5171 -0.9936 1.7261 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2465 2.8672 -1.3461 O 0 0 0 0 0 0 0 0 0 0 0 0 7 2 1 6 8 4 1 6 6 7 1 0 6 1 2 0 7 12 1 0 8 13 1 0 8 9 1 0 9 6 1 1 10 4 1 0 11 5 1 0 11 3 1 0 12 5 1 0 13 9 1 0 M END
75,274,892
-1.755592
-0.579065
1.150611
-6.707606
0.07075
6.778356
-17,779.463564
3,899,595
C=C([C@H](O)CCO)[C@@H](C)OCOC
RDKit 3D 13 12 0 0 1 0 0 0 0 0999 V2000 1.2656 -0.2052 0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5734 -0.5298 1.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4788 0.9245 -3.3882 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8179 2.6967 1.6664 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6496 3.6127 2.8877 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7456 -0.4149 -1.9098 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3010 0.3980 0.6305 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7335 0.1469 0.1804 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1059 1.3374 1.8193 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3219 4.0648 3.0834 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7131 1.5352 2.1169 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6220 0.8267 -2.5471 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7203 -0.6891 -0.9853 O 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 3 12 1 0 4 9 1 0 4 5 1 0 5 10 1 0 6 13 1 0 7 9 1 0 8 7 1 0 8 2 1 1 9 11 1 6 12 6 1 0 13 8 1 0 M END
75,274,893
1.236814
-1.465127
-1.825021
-6.832779
0.361911
7.19469
-17,813.233674
3,899,602
CC(=O)CCCCC[C@H](O)[C@H](O)[C@@H](C)O
RDKit 3D 15 14 0 0 1 0 0 0 0 0999 V2000 6.5104 -1.6188 0.7698 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0987 -6.7910 -7.9165 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7503 -3.2622 -2.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1875 -2.7343 -2.2198 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2361 -3.4532 -3.7594 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6248 -2.4954 -0.7742 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9586 -4.5494 -4.5542 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0651 -2.0163 -0.6292 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5126 -5.6813 -7.0414 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3388 -4.7607 -5.9447 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0087 -5.8701 -6.7758 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8227 -1.9522 -1.5792 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7587 -4.3917 -7.6066 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9461 -5.0643 -5.8602 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7540 -7.0985 -6.0720 O 0 0 0 0 0 0 0 0 0 0 0 0 9 2 1 6 3 4 1 0 4 6 1 0 5 3 1 0 6 8 1 0 7 5 1 0 8 1 1 0 9 11 1 0 10 14 1 1 10 7 1 0 11 15 1 1 11 10 1 0 12 8 2 0 13 9 1 0 M END
75,274,946
-0.782109
-2.530755
-0.135845
-6.5008
-0.163268
6.337532
-19,953.920436
3,899,606
CCCCC[C@H]1CC(=O)C[C@H](O)C1
RDKit 3D 13 13 0 0 1 0 0 0 0 0999 V2000 0.9052 0.2652 0.8276 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4283 0.2042 0.6737 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9730 -1.2290 0.6195 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4983 -1.2992 0.4659 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0310 -2.7384 0.4319 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2471 -2.2402 -0.8185 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0005 -4.3484 0.5552 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3338 -4.4927 -1.9857 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5701 -2.8649 0.4222 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9559 -3.0019 -2.1186 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7455 -5.1270 -0.7292 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5905 -2.4014 -3.2428 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1132 -6.1651 -0.7581 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 9 1 0 8 11 1 0 9 5 1 6 9 7 1 0 10 8 1 0 10 6 1 0 11 7 1 0 10 12 1 6 13 11 2 0 M END
75,274,971
1.857708
2.251404
1.505552
-6.495358
-0.468036
6.027322
-15,827.940544
3,899,608
CC[C@H]1CC=C(c2ccccc2)C(=O)C1
RDKit 3D 15 16 0 0 1 0 0 0 0 0999 V2000 0.8733 -0.4977 0.2976 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6930 0.7977 0.2981 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5905 6.9318 4.3135 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8534 5.8664 5.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8301 6.7832 2.9469 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3547 4.6629 4.6836 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3324 5.5802 2.4527 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7457 2.0653 1.1363 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1459 3.2741 1.8006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4530 0.6866 2.7572 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8813 0.7985 1.2837 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6137 4.5039 3.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1970 3.2496 2.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7301 1.9239 3.2822 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8449 1.8199 4.1183 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 11 2 1 6 3 4 2 0 5 3 1 0 6 4 1 0 7 5 2 0 7 12 1 0 8 11 1 0 8 9 1 0 9 13 2 0 10 14 1 0 11 10 1 0 12 6 2 0 13 14 1 0 13 12 1 0 14 15 2 0 M END
75,274,973
2.3849
0.038475
-2.24958
-6.193311
-1.406829
4.786483
-16,826.079673
3,899,609
OC1=N[C@H]2N[C@@H](O)N[C@H]2C(O)=N1
RDKit 3D 12 13 0 0 1 0 0 0 0 0999 V2000 0.3526 -1.4894 0.3765 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1469 -1.1383 0.2279 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2130 -0.4850 -0.3775 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4600 -2.8513 -1.3453 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4713 1.0230 -0.3746 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5502 -2.8044 -0.2590 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5684 -2.0587 -0.8493 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4472 0.2567 -0.0360 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8573 0.7109 -0.6711 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4057 -0.9409 -0.7536 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0602 -2.4294 -2.5865 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7026 2.3359 -0.5620 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 4 7 1 0 4 6 1 0 5 8 2 0 1 6 1 6 2 7 1 6 8 2 1 0 9 3 2 0 9 5 1 0 10 3 1 0 4 11 1 6 12 5 1 0 M END
75,275,021
-1.25662
-2.617758
2.434614
-6.522569
-1.178253
5.344316
-17,414.864541
3,899,611
CC1=C([CH]NN(C)C)c2ccccc2[N]1
RDKit 3D 15 16 0 0 0 0 0 0 0 0999 V2000 1.3498 0.8309 -0.2337 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6099 -3.9066 1.2084 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3610 -4.1425 -1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2910 -0.5724 -0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3562 0.8289 -0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0608 -1.2349 -0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1924 1.6008 -0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9188 -2.0274 -0.2085 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8234 0.5490 -0.1924 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8933 -0.4724 -0.1402 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4631 -0.7745 -0.1846 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9646 0.9424 -0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6082 -2.3714 -0.2875 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6887 1.5307 -0.1559 N 0 0 0 0 0 2 0 0 0 0 0 0 1.2265 -3.7117 -0.1057 N 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 3 15 1 0 4 5 2 0 6 4 1 0 7 5 1 0 8 11 1 0 9 11 2 0 9 14 1 0 10 12 1 0 10 6 2 0 11 10 1 0 12 7 2 0 13 8 1 0 13 15 1 0 14 12 1 0 15 2 1 0 M RAD 2 8 2 14 2 M END
75,275,103
-4.555741
-4.80285
0.272066
-5.333431
-1.107503
4.225928
-17,157.266548
3,899,613
OC1=NC(S)=N[C@@H]1/C=C/c1ccccc1
RDKit 3D 15 16 0 0 1 0 0 0 0 0999 V2000 -0.8090 -3.0334 0.7953 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8805 -1.6411 0.8436 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4205 -3.6529 0.5509 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2691 -0.8768 0.6492 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5669 -2.8895 0.3554 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6914 -0.6279 0.2052 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9606 -1.0152 -0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5127 -1.4840 0.4028 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0872 -0.0530 -0.2636 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5678 -0.0906 -1.7159 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2175 -0.4238 -0.4524 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3223 -0.3317 0.4743 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8365 -0.2902 -1.8125 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7653 0.0671 -2.7675 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9345 -0.7185 -0.1842 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 1 1 0 4 2 1 0 5 8 1 0 5 3 2 0 6 8 1 0 7 6 2 0 8 4 2 0 9 7 1 6 9 12 1 0 10 9 1 0 11 15 1 0 11 12 2 0 13 10 2 0 13 11 1 0 14 10 1 0 M END
75,275,187
-4.701275
-0.134443
1.143667
-6.372906
-1.428598
4.944309
-27,430.874421
3,899,614
C/C(=C\c1ccccc1)[C@H]1N=C(S)N=C1O
RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 0.5961 -0.1272 -0.7646 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0237 1.4501 4.4174 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2457 1.9452 3.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9559 0.4751 4.6197 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4934 1.4616 2.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6974 -0.0037 3.5427 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2914 -0.0808 1.1397 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9580 -0.3145 -0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4685 0.4643 2.2351 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0553 -0.7737 -1.0947 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5747 0.3653 -1.9748 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0398 -1.2493 -3.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6919 -1.7842 -2.0882 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5819 0.0613 -3.2269 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9805 1.5393 -1.4966 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8977 -2.0170 -4.7924 S 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 2 4 2 0 3 2 1 0 5 9 1 0 5 3 2 0 6 4 1 0 7 9 1 0 8 7 2 0 9 6 2 0 10 8 1 6 11 15 1 0 11 10 1 0 12 13 2 0 13 10 1 0 14 12 1 0 14 11 2 0 16 12 1 0 M END
75,275,188
-1.168038
0.50126
4.323688
-6.400118
-1.265329
5.134788
-28,500.709646
3,899,615
NN1CCN(N/C=C2\C=CC(=O)C(O)=C2)CC1
RDKit 3D 17 18 0 0 0 0 0 0 0 0999 V2000 0.6441 0.8638 0.6243 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6485 0.9144 0.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4833 -1.2325 2.3289 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0638 1.0741 2.5097 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0149 -0.8671 2.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6056 1.4797 2.3121 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3765 0.6574 -1.7252 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0548 0.6949 0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7268 0.7375 -0.3222 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0397 0.8442 -1.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0869 0.7070 -2.1511 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5485 -0.5946 3.2783 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5825 0.8355 1.2836 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1260 -0.2276 3.1793 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9179 0.4628 1.5070 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2141 0.8892 -1.5661 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2985 0.6383 -3.4561 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 14 1 0 4 14 1 0 5 3 1 0 6 4 1 0 7 9 1 0 8 13 1 0 9 8 2 0 9 1 1 0 10 2 1 0 11 7 2 0 11 10 1 0 13 15 1 0 14 12 1 0 15 5 1 0 15 6 1 0 16 10 2 0 17 11 1 0 M END
75,275,247
8.68449
-0.857103
4.732125
-5.036827
-1.589145
3.447682
-21,718.311305
3,899,616
CC1=C[C@H](N2CC=C([NH])N=C2O)C[C@@]1(C)CO
RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 1.0016 0.0222 -1.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1603 2.4603 0.8066 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5399 -0.6094 4.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3984 -0.5142 2.9966 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0915 -0.7237 0.1192 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3768 1.2963 0.2474 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9362 2.4123 -1.5678 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3151 0.2337 -0.4044 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3837 -0.1972 0.6849 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8732 -0.5798 4.9509 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7215 -0.3412 2.7911 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9330 1.6243 -0.2377 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1420 -0.6754 6.2063 N 0 0 0 0 0 2 0 0 0 0 0 0 5.9457 -0.4283 4.0521 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4994 -0.3915 2.1572 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3905 1.6718 -2.6905 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7598 -0.1769 1.9375 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 3 10 2 0 4 3 1 0 5 9 1 0 6 9 1 0 8 12 1 0 8 5 2 0 9 15 1 1 10 13 1 0 11 14 2 0 12 7 1 0 12 6 1 0 12 2 1 1 14 10 1 0 15 11 1 0 15 4 1 0 16 7 1 0 17 11 1 0 M RAD 1 13 2 M END
75,275,255
-2.82311
1.097597
-4.591473
-5.458604
-0.321094
5.137509
-21,283.900583
3,899,618
S=C1[N][C]2[N][C]3C=CC=C[C@H]3N2N1
RDKit 3D 13 15 0 0 1 0 0 0 0 0999 V2000 0.9806 0.3401 -0.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4130 1.6643 -0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2138 -0.0238 0.1823 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1214 2.6476 0.5712 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9771 0.9462 0.9181 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5737 2.4190 0.8536 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2237 1.9346 2.3312 C 0 0 0 0 0 3 0 0 0 0 0 0 5.0452 3.7894 3.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9690 0.7107 1.7318 N 0 0 0 0 0 2 0 0 0 0 0 0 5.2945 2.4272 2.8813 N 0 0 0 0 0 2 0 0 0 0 0 0 3.8287 4.0858 2.3301 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1843 2.8531 2.1272 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9531 4.9368 3.7683 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 2 4 2 0 4 6 1 0 5 3 1 0 5 9 1 0 6 5 1 0 6 12 1 1 7 9 1 0 7 10 1 0 8 13 2 0 10 8 1 0 11 8 1 0 12 11 1 0 12 7 1 0 M RAD 4 5 2 7 2 9 2 10 2 M END
75,275,257
-8.610797
-1.986812
-5.556912
-5.624593
-3.22727
2.397323
-25,186.118432
3,899,619
Fc1ccc(NC[C@H]2N=NC(S)=N2)cc1
RDKit 3D 15 16 0 0 1 0 0 0 0 0999 V2000 -1.5348 1.3030 -2.6178 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6802 0.3368 -2.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0335 0.2702 -1.8201 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1814 -0.6858 -1.6865 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0394 -2.0671 -0.3847 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1868 1.3250 -2.9427 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1821 -0.7380 -1.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2223 -3.2480 0.5802 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4949 -5.3067 0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2960 2.3218 -3.7206 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6258 -1.7673 -0.4926 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5500 -4.4482 0.1254 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6551 -3.5878 0.7217 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8140 -4.7898 0.4110 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4412 -6.9886 -0.4447 S 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 2 4 1 0 3 7 1 0 4 7 2 0 8 5 1 6 6 1 1 0 6 2 2 0 7 11 1 0 8 13 1 0 9 12 2 0 9 14 1 0 10 6 1 0 11 5 1 0 12 8 1 0 14 13 2 0 15 9 1 0 M END
75,275,258
1.197894
-1.931411
0.402337
-5.518469
-2.563312
2.955156
-28,989.479112
3,899,621
CCCN1CC[C@@H](O)[C@H](O)C1
RDKit 3D 11 11 0 0 1 0 0 0 0 0999 V2000 1.4743 -1.5336 -0.0996 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9015 -1.4500 -0.6515 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3102 -1.0954 -0.9621 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7220 -0.3518 0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9827 -1.2512 -0.2127 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6236 1.1368 -0.1874 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9409 0.2578 -0.6518 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9378 1.3752 -0.9350 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0556 -0.1626 -0.5404 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1222 0.4296 -1.4158 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5124 2.6519 -0.6339 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 4 1 0 3 7 1 0 3 5 1 0 8 7 1 0 8 11 1 1 8 6 1 0 9 5 1 0 9 6 1 0 9 4 1 0 7 10 1 6 M END
75,275,495
-1.511571
-0.087748
2.098087
-5.910313
1.703433
7.613746
-14,157.14222
3,899,623
OCCN1CC[C@@H](O)[C@H](O)C1
RDKit 3D 11 11 0 0 1 0 0 0 0 0999 V2000 0.5022 1.1183 -0.4775 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2340 0.0338 0.3239 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2441 -2.3551 0.8763 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8383 -3.6745 0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8468 -1.0919 0.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9305 1.2811 0.0286 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6506 -0.0683 0.0402 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5003 -1.2370 0.2777 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9897 -3.5857 -1.1920 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6948 2.2486 -0.6981 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9382 0.0497 0.6178 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 1 2 1 0 4 3 1 0 6 7 1 0 7 11 1 1 7 5 1 0 8 2 1 0 8 5 1 0 8 3 1 0 9 4 1 0 6 10 1 6 M END
75,275,498
1.134721
1.764003
0.137932
-6.342974
1.521116
7.86409
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RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 1.5910 0.3679 -1.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9480 -2.8082 2.7777 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6615 -2.3536 2.4864 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0535 -2.0880 2.3178 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4841 -1.1871 1.7394 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8731 -0.9259 1.5686 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0007 3.3044 2.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9500 2.3276 2.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3627 2.9881 -0.1122 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3849 0.7700 0.3897 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5848 -0.4616 1.2698 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1465 4.4939 1.7643 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4235 3.9931 0.3487 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2851 1.8598 0.8161 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1819 5.3506 2.2131 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5482 5.0951 -0.5574 O 0 0 0 0 0 0 0 0 0 0 0 0 10 1 1 6 3 2 2 0 4 2 1 0 5 3 1 0 6 4 2 0 8 7 1 0 9 13 1 0 9 14 1 0 10 14 1 0 10 11 1 0 11 6 1 0 11 5 2 0 12 15 1 1 12 7 1 0 13 12 1 0 14 8 1 0 13 16 1 6 M END
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RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 1.1467 -0.8862 -0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2780 -0.4753 0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5426 -1.1065 -0.7335 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6362 -0.3876 -2.2998 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6394 -1.1384 0.2469 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7905 -0.5009 -3.3115 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1599 0.8450 -1.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7169 0.8567 1.4953 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3482 0.0633 -1.6841 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5419 0.5667 -2.8146 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4962 1.7729 -3.7093 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6492 0.0204 0.1818 C 0 0 1 0 0 0 0 0 0 0 0 0 10.3061 0.7850 -3.7676 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4930 0.9541 -1.8867 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2161 1.7944 -3.2185 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0112 1.3845 1.7288 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8805 3.0026 -4.1423 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 3 5 2 0 6 4 1 0 7 12 1 0 8 16 1 0 9 7 1 0 9 3 1 0 10 4 1 0 10 14 1 1 11 15 1 0 12 2 1 6 12 5 1 0 12 8 1 0 13 11 2 0 13 6 1 0 9 14 1 1 15 10 1 0 17 11 1 0 M END
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RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 1.2118 0.8783 -0.5869 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2860 0.3913 -0.3188 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2529 -0.3684 -1.6021 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8894 0.3287 0.9209 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1563 -0.9756 -1.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7480 -0.1372 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6634 0.7699 0.4305 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2517 -1.2409 1.2252 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5929 0.8782 -0.8117 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6228 1.4333 0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6756 2.1877 -0.8359 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5513 -0.2615 0.0573 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0749 2.2497 -0.6170 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0140 1.0179 -0.4796 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2610 -2.1949 0.9031 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9466 1.5776 0.4219 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0902 3.1428 -1.3198 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 3 5 2 0 3 9 1 0 5 12 1 0 6 4 1 0 9 14 1 1 9 7 1 0 10 16 1 0 10 4 1 0 11 13 1 0 11 14 1 0 12 2 1 6 12 7 1 0 12 8 1 0 13 10 2 0 14 6 1 0 15 8 1 0 17 11 2 0 M END
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RDKit 3D 15 16 0 0 1 0 0 0 0 0999 V2000 1.0571 -0.4316 4.3664 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7901 -1.4401 3.4375 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8177 0.6719 3.9808 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2855 -1.3398 2.1383 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3121 0.7713 2.6775 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6967 -1.1690 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1924 -1.4997 0.1691 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 -0.2368 1.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9852 -0.7435 0.7331 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5590 -0.1707 0.2937 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1514 0.7677 0.6577 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0260 1.1368 -0.1727 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2602 1.6098 0.2998 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3145 -1.2668 1.0375 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3530 1.2768 1.0499 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 10 1 0 6 9 1 0 9 7 1 6 7 14 1 0 8 4 2 0 8 5 1 0 10 8 1 1 11 9 1 0 11 15 1 0 12 10 1 0 12 13 1 0 13 11 2 0 M END
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RDKit 3D 14 14 0 0 0 0 0 0 0 0999 V2000 -0.3850 -0.5265 -0.5978 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9521 -0.2527 -2.5618 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0908 -1.5119 -1.2857 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1890 -1.2593 -3.1561 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5757 3.3618 3.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4927 1.1704 -0.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6685 0.1254 -1.2479 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7389 2.9436 4.5672 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8205 -1.8877 -2.5437 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3723 2.5038 2.2254 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3225 2.9480 0.9515 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6872 1.6080 4.7598 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9014 3.7447 5.4669 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5858 2.0618 0.1301 O 0 0 0 0 0 0 0 0 0 0 0 0 2 7 2 0 3 1 2 0 4 2 1 0 4 9 2 0 5 8 1 0 6 14 1 0 7 1 1 0 7 6 1 0 8 12 1 0 8 13 2 0 9 3 1 0 10 5 2 0 11 10 1 0 14 11 1 0 M END
75,275,850
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RDKit 3D 13 12 0 0 0 0 0 0 0 0999 V2000 1.3017 2.5847 3.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7774 -2.2992 -4.1663 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3475 1.3124 1.1682 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7319 -1.0730 -2.2274 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4871 1.1484 -1.2273 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1566 1.9252 1.7163 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9025 -1.2737 -3.0545 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5036 0.9121 -0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5425 -0.0280 -1.3674 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0343 1.9315 1.1700 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9946 -0.6868 -2.9092 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6234 0.3026 -0.5021 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5485 0.0153 -0.6106 O 0 0 0 0 0 0 0 0 0 0 0 0 2 7 1 0 3 6 1 0 4 9 2 0 5 8 1 0 6 1 1 0 7 11 2 0 7 4 1 0 8 3 2 0 9 5 1 0 9 13 1 0 10 6 2 0 12 8 1 0 M END
75,275,854
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RDKit 3D 16 18 0 0 1 0 0 0 0 0999 V2000 2.5940 1.4495 -2.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4820 -3.2948 -0.1784 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1928 -2.7934 0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4880 -2.4025 -0.5292 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3005 0.4958 -1.1911 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9545 -1.4356 -0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5322 0.5218 -0.6381 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6580 -0.7229 0.1697 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0436 -0.6272 -0.4865 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6742 1.4130 -0.9112 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2793 -1.0854 -0.6827 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6429 -0.7292 -0.7996 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3894 -1.4481 -0.0826 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8869 0.7543 -0.6770 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6111 2.5596 -1.3166 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0344 1.4638 -1.0143 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 2 3 2 0 4 2 1 0 5 12 1 0 5 7 2 0 6 3 1 0 6 8 1 0 7 8 1 0 9 6 2 0 10 14 1 0 10 7 1 0 11 4 2 0 11 9 1 0 12 13 2 0 8 13 1 6 14 9 1 0 15 10 2 0 16 14 1 0 M END
75,276,001
1.150088
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RDKit 3D 15 15 0 0 1 0 0 0 0 0999 V2000 1.0172 -1.5877 0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5405 -1.7455 0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1877 -0.8438 -1.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5988 -2.2992 -1.5474 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2069 -1.8749 -2.0096 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4018 -1.0378 -1.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4532 -0.0700 -0.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3767 -1.1336 -3.7480 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.8307 -0.0601 -0.6283 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6528 -0.9912 -1.0773 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1937 -3.3122 -2.5213 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7010 -0.9866 -1.4655 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9458 0.6918 0.4322 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3849 -3.2177 -2.8316 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4504 -4.2033 -2.8849 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 6 1 0 5 4 1 0 5 10 1 0 6 9 2 0 7 13 2 0 5 8 1 6 9 7 1 0 10 3 1 0 10 7 1 0 4 11 1 6 12 6 1 0 14 11 1 0 15 11 2 0 M CHG 2 11 1 14 -1 M END
75,276,252
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0.423589
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RDKit 3D 15 16 0 0 1 0 0 0 0 0999 V2000 0.8124 1.1192 0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5239 1.2597 0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5557 -1.3545 0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4433 -0.2124 0.2642 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4008 0.1045 0.0152 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.7895 -1.2143 -0.1355 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7666 0.3424 0.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9697 0.2560 0.4096 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6248 -2.3012 -0.4796 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7065 -1.6264 1.3287 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3225 1.5873 -0.1933 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5951 1.5351 -0.0812 N 0 0 0 0 0 2 0 0 0 0 0 0 -3.8047 -0.4721 0.5273 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6569 -0.3543 0.4315 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4944 -0.2362 0.8084 S 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 2 1 2 0 3 4 1 0 4 14 2 0 5 2 1 0 5 7 1 0 6 5 1 0 6 3 2 0 7 13 1 0 8 13 1 0 8 15 2 0 9 6 1 0 11 12 1 0 11 7 2 0 12 8 1 0 13 10 1 0 M RAD 2 5 2 12 2 M END
75,276,320
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C/C(=N/N[C@@H](N)S)c1ccccn1
RDKit 3D 13 13 0 0 1 0 0 0 0 0999 V2000 1.4175 0.1420 -1.8737 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9297 4.0577 -0.8642 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1447 4.1820 -0.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4734 2.7927 -1.2139 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8472 3.0145 0.1017 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7790 0.2980 -1.2309 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2458 1.6577 -0.8874 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0453 -2.2046 -0.0304 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8022 -3.2785 -0.9619 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4246 1.7930 -0.2334 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4174 -0.8193 -1.0338 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 -0.8796 -0.5384 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8058 -2.1066 0.5019 S 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 2 3 2 0 3 5 1 0 4 7 2 0 4 2 1 0 6 11 2 0 6 7 1 0 7 10 1 0 8 13 1 0 8 9 1 6 10 5 2 0 11 12 1 0 12 8 1 0 M END
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CN[C@@H](S)N/N=C(/C)c1ccccn1
RDKit 3D 14 14 0 0 1 0 0 0 0 0999 V2000 0.6793 0.0293 0.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8872 4.0021 -1.8678 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1533 -1.7526 3.7518 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5111 -1.6758 4.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6984 -1.1954 2.5634 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3507 -1.0353 3.1575 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1575 0.0451 0.4276 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6134 -0.5662 1.6918 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8621 1.6138 -1.2944 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6445 2.9821 -0.8485 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9294 -0.4989 2.0095 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9027 0.6220 -0.4733 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2381 0.6742 -0.3937 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6745 1.2530 -1.4292 S 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 2 10 1 0 3 4 2 0 5 3 1 0 6 4 1 0 7 8 1 0 8 11 1 0 8 5 2 0 9 10 1 0 9 13 1 0 11 6 2 0 12 13 1 0 12 7 2 0 9 14 1 1 M END
75,276,555
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COC(=O)CC[C@H]1O[C@H](OC)[C@H](O)[C@@H]1O
RDKit 3D 15 15 0 0 1 0 0 0 0 0999 V2000 -0.3233 -2.6443 0.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7429 2.2366 5.4837 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1608 1.8340 2.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3228 0.3177 2.1752 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1505 2.3686 2.6110 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3773 -0.4731 1.2912 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2223 3.9072 2.6778 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1104 4.1994 4.1602 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5856 2.9983 4.8301 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4063 -0.0046 0.4915 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5087 4.4384 2.3655 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2843 5.4719 4.5894 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5221 -1.8009 1.4970 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9792 3.2653 4.8608 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2712 1.9088 3.9942 O 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 3 4 1 0 5 3 1 1 5 7 1 0 5 15 1 0 6 13 1 0 6 4 1 0 7 8 1 0 8 12 1 1 8 9 1 0 9 14 1 6 10 6 2 0 7 11 1 1 14 2 1 0 15 9 1 0 M END
75,277,009
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CCN(/C=C/c1ccccc1Cl)C(C)=O
RDKit 3D 15 15 0 0 0 0 0 0 0 0999 V2000 -1.9495 1.7548 0.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6578 0.2217 -2.3172 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4044 2.3178 -0.3288 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0854 2.8684 1.1383 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2400 3.8770 2.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8220 2.5453 0.6613 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1152 4.5511 2.5596 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3156 2.8732 0.6116 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0450 1.9255 -0.3086 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2885 0.5673 -1.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6547 3.2030 1.1079 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8531 4.2139 2.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4816 5.1234 2.7256 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2167 1.6082 -0.8198 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7109 -0.0361 -2.1169 O 0 0 0 0 0 0 0 0 0 0 0 0 2 10 1 0 3 1 1 0 4 5 2 0 5 7 1 0 6 11 2 0 6 4 1 0 8 11 1 0 9 8 2 0 10 14 1 0 11 12 1 0 12 7 2 0 12 13 1 0 14 3 1 0 14 9 1 0 15 10 2 0 M END
75,277,117
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75,277,118
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3,899,644
C=CCN(/C=C/c1ccccc1C)C(C)=O
RDKit 3D 16 16 0 0 0 0 0 0 0 0999 V2000 5.5212 -2.8688 -3.6095 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6182 -2.1495 0.2508 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2104 0.1511 -0.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3388 -2.3123 -3.3477 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3853 0.4487 3.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3255 1.2451 2.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7894 -0.6353 2.2548 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6850 0.9485 1.4018 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3690 -0.4755 -0.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0912 -0.8272 -3.2721 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0697 -0.1952 -0.8660 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1526 -0.9547 1.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9835 -0.2888 -2.1584 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0662 -0.1542 0.6153 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3696 -0.4136 -2.0566 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4090 -0.5259 -3.2127 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 2 12 1 0 4 10 1 0 6 5 2 0 7 5 1 0 8 6 1 0 9 14 1 0 10 15 1 0 11 9 2 0 12 7 2 0 13 15 1 0 13 3 1 0 14 12 1 0 14 8 2 0 15 11 1 0 16 13 2 0 M END
75,277,120
1.258529
0.02418
1.478828
-5.474931
-0.83539
4.639541
-18,331.886879
3,899,646
Cc1ccc([C@H]2[CH]c3cnccc3[N]C2=O)cc1
RDKit 3D 18 20 0 0 1 0 0 0 0 0999 V2000 4.9919 -5.2514 4.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1051 -3.0257 3.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5521 -3.9001 1.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3372 -1.9217 2.7029 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7751 -2.7953 1.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8586 1.2252 -1.7853 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8118 0.8707 -3.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7890 -0.8350 -0.8455 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6658 -0.4760 -3.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2150 -4.0391 3.1392 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6770 -1.7955 1.4745 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8499 -0.2104 -1.5946 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9121 -0.5519 0.6130 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9134 0.7241 -0.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0405 0.6404 1.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7160 0.0207 -3.7371 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9796 1.1019 0.3172 N 0 0 0 0 0 2 0 0 0 0 0 0 5.2985 1.1457 2.1772 O 0 0 0 0 0 0 0 0 0 0 0 0 3 10 2 0 4 2 2 0 5 11 2 0 5 3 1 0 6 14 2 0 7 6 1 0 8 13 1 0 9 12 2 0 10 2 1 0 10 1 1 0 11 4 1 0 12 14 1 0 12 8 1 0 13 15 1 0 13 11 1 1 14 17 1 0 15 18 2 0 16 7 2 0 16 9 1 0 17 15 1 0 M RAD 2 8 2 17 2 M END
75,277,270
1.377905
-3.58975
-1.782414
-6.340253
-3.292578
3.047675
-20,776.199657