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
3,899,002
N[C@H]1NN[C@H](c2ccc3ccccc3n2)[C@H]1F
RDKit 3D 17 19 0 0 1 0 0 0 0 0999 V2000 2.4427 0.7784 0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4344 -0.6341 0.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2594 1.4731 -0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2463 -1.3311 0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2370 1.4304 -0.1919 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3890 0.6841 -0.1991 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0200 0.7831 -0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0111 -0.6433 0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2929 -0.7352 -0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2584 -1.6326 -1.4661 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5452 -1.5953 -0.0875 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7061 -1.1634 -1.1682 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2675 -2.9166 -2.0011 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.6450 -2.2369 -0.8607 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1435 -1.3735 0.0375 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6094 -1.1349 0.8427 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4832 -0.2887 -0.0199 N 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 7 1 0 6 5 2 0 6 9 1 0 7 3 2 0 7 8 1 0 8 4 2 0 9 15 2 0 10 12 1 0 10 11 1 0 11 9 1 6 11 16 1 0 12 14 1 1 12 17 1 0 10 13 1 1 15 8 1 0 17 16 1 0 M END
75,251,226
1.135349
2.285623
0.026497
-5.59194
-1.45853
4.133409
-21,331.046183
3,899,006
C=CC[C@H](O)[C@@H](C)C[C@@H](C)C(=O)OC
RDKit 3D 14 13 0 0 1 0 0 0 0 0999 V2000 5.3375 -4.9875 1.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1431 -0.0486 2.4367 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8968 3.3566 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5648 3.6321 -0.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7886 -4.0732 0.4596 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1612 -2.7847 0.9183 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4026 0.9030 0.4182 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4671 -0.2086 0.9426 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8457 2.3355 0.4698 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0865 -1.5824 0.6174 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6047 2.4794 -0.3995 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3065 -1.6984 1.3458 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4074 1.9038 -1.4499 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7389 3.3815 0.1209 O 0 0 0 0 0 0 0 0 0 0 0 0 9 3 1 6 4 14 1 0 5 6 1 0 5 1 2 0 7 9 1 0 7 8 1 0 8 2 1 1 10 6 1 0 10 8 1 0 10 12 1 1 11 14 1 0 11 9 1 0 13 11 2 0 M END
75,251,305
-0.85918
-0.155922
0.407547
-6.857269
0.277556
7.134825
-17,874.381073
3,899,008
CC(=O)N1CCC[C@@H]2C(=O)OC(=O)[C@H]21
RDKit 3D 14 15 0 0 1 0 0 0 0 0999 V2000 2.1129 0.0732 -1.6395 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8667 3.9408 0.2884 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0839 4.0787 1.2208 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9416 2.6814 -0.5868 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2191 0.2449 -0.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1300 2.7847 2.0105 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2756 1.5382 1.1208 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1996 2.5074 3.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4390 0.4948 2.2265 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1855 1.4186 0.1668 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0866 -0.5943 -0.4540 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8852 3.2534 3.6824 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0104 -0.6019 2.3938 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2521 1.1241 3.1984 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 2 3 1 0 6 3 1 6 4 10 1 0 4 2 1 0 5 11 2 0 5 10 1 0 6 8 1 0 7 6 1 0 7 9 1 0 8 14 1 0 8 12 2 0 9 13 2 0 9 14 1 0 7 10 1 1 M END
75,251,326
-3.523123
4.397021
-4.252227
-7.064076
-0.887091
6.176984
-19,190.632067
3,899,009
C=C[C@H](OCOC)[C@@H](C=C)OCOC
RDKit 3D 14 13 0 0 1 0 0 0 0 0999 V2000 1.0271 1.0167 2.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4913 -2.5680 0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5067 1.5742 -3.7449 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9781 -4.5873 -1.6889 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2900 0.5371 1.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7922 -1.7755 -0.7738 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6660 2.1161 -1.6184 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6442 -2.3258 -1.5096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8469 0.1076 -0.2825 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6487 -1.4020 -0.5526 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6043 2.3687 -2.9825 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6064 -3.5850 -0.8978 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2123 0.8004 -1.3524 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3760 -1.7611 -1.7446 O 0 0 0 0 0 0 0 0 0 0 0 0 3 11 1 0 4 12 1 0 5 1 2 0 6 10 1 0 6 2 2 0 7 13 1 0 8 12 1 0 9 5 1 0 10 9 1 0 11 7 1 0 9 13 1 6 14 8 1 0 10 14 1 6 M END
75,251,345
1.163977
-0.82225
0.89843
-6.90625
0.163268
7.069518
-18,849.082942
3,899,010
C=C/C=C/C(C)(C)CO[Si](C)(C)C(C)(C)C
RDKit 3D 16 15 0 0 0 0 0 0 0 0999 V2000 4.7312 2.9136 -4.2545 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7656 3.3063 -5.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3703 4.7659 -3.8181 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1964 2.6670 -4.9317 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3330 5.1362 -0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1259 3.2828 1.1639 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1059 2.3218 -1.3776 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1709 0.5222 -2.9549 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0110 3.5090 -3.0856 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2204 3.2827 -2.3055 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4668 3.9048 -1.1408 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6881 2.7203 -0.6844 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0124 3.3072 -4.1738 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6540 3.7587 -0.2111 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3274 3.1222 -1.8867 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6419 2.3180 -2.5787 Si 0 0 0 0 0 4 0 0 0 0 0 0 1 9 2 0 2 13 1 0 4 13 1 0 8 16 1 0 9 10 1 0 10 11 2 0 11 14 1 0 12 14 1 0 13 3 1 0 13 16 1 0 14 5 1 0 14 6 1 0 15 12 1 0 16 15 1 0 16 7 1 0 M END
75,251,352
0.742789
-0.721199
0.942167
-5.815073
-0.326537
5.488536
-24,901.295075
3,899,011
C=CCCC/C(C)=C/C(=O)OCCCC
RDKit 3D 15 14 0 0 0 0 0 0 0 0999 V2000 3.5604 5.3409 -0.2862 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8324 3.5208 -2.9668 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3695 -0.1375 0.3896 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4089 4.3356 -0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6614 3.0713 -1.5121 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2185 2.9243 -0.5552 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1991 3.1058 -1.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9465 1.8989 0.5674 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0898 1.7289 1.5943 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0390 2.6333 0.3946 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4890 2.0264 1.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3967 1.2364 1.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8407 1.7188 0.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2105 0.7166 -0.0260 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6734 2.7572 0.8454 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 2 5 1 0 3 12 1 0 5 7 1 0 6 4 1 0 6 8 1 0 7 10 1 0 8 9 1 0 10 15 1 0 12 11 2 0 12 9 1 0 13 15 1 0 13 11 1 0 14 13 2 0 M END
75,251,385
-0.807944
0.674712
0.398598
-6.840942
-0.957841
5.883101
-17,934.170792
3,899,012
C=CCCC[C@@H](C)CC(=O)OCCCC
RDKit 3D 15 14 0 0 1 0 0 0 0 0999 V2000 2.3190 2.5099 -4.6755 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2800 8.1240 4.5662 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5528 0.9974 -1.4123 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8607 3.1049 -3.6119 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4901 6.8469 4.2626 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3055 2.4055 -2.3565 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1022 6.0284 3.1174 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8153 2.5613 -2.0869 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2404 1.8969 -0.7685 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3024 4.7651 2.8181 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3729 3.3190 -0.4344 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7548 1.8975 -0.4568 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6583 4.2596 0.5124 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9013 5.1481 0.1783 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9455 3.9594 1.8021 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 12 3 1 6 4 6 1 0 5 2 1 0 6 8 1 0 7 5 1 0 8 9 1 0 9 12 1 0 10 7 1 0 11 13 1 0 12 11 1 0 13 15 1 0 14 13 2 0 15 10 1 0 M END
75,251,386
1.086254
-0.813286
1.533125
-6.685837
0.361911
7.047749
-17,967.462387
3,899,013
C=CCCC[C@@H](C)CC(=O)N(C)OC
RDKit 3D 14 13 0 0 1 0 0 0 0 0999 V2000 2.0713 -3.4437 -0.2209 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1114 0.0380 1.4918 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1559 -3.3554 2.3264 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8210 -5.3548 3.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6768 -2.3716 -0.7343 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9272 -1.0751 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4201 -0.6881 0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2509 -1.6363 0.9444 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4946 -2.4525 1.7437 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7675 -1.3566 0.9449 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9941 -2.5056 1.4731 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7115 -3.4565 2.1885 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5615 -1.8150 0.6361 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0901 -3.9594 3.3523 O 0 0 0 0 0 0 0 0 0 0 0 0 4 14 1 0 5 1 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 10 1 0 10 2 1 1 10 9 1 0 11 9 1 0 11 12 1 0 12 3 1 0 12 14 1 0 13 11 2 0 M END
75,251,387
-0.244656
-2.409309
1.571078
-6.536175
0.519737
7.055912
-17,332.27024
3,899,014
CC(C)(C)/C(O)=N\[N][CH]CCc1ccccc1
RDKit 3D 17 17 0 0 0 0 0 0 0 0999 V2000 1.8821 -1.5566 -1.5293 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9982 -1.6031 -2.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9014 -0.7670 -3.9429 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3978 2.1374 -0.4246 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7400 3.3674 -0.4765 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6523 0.9625 -0.3091 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4427 2.1245 -1.6754 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3466 3.4191 -0.4142 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2597 1.0200 -0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0735 2.3030 -0.2695 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0499 2.2440 -1.6442 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.5859 2.2480 -0.3001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9826 0.6318 -2.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6934 -0.8120 -2.6154 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8041 1.2542 -1.9481 N 0 0 0 0 0 2 0 0 0 0 0 0 2.1631 1.5756 -1.8372 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2832 1.0045 -2.0055 O 0 0 0 0 0 0 0 0 0 0 0 0 2 14 1 0 3 14 1 0 4 6 2 0 5 4 1 0 5 8 2 0 6 9 1 0 7 11 1 0 7 10 1 0 8 12 1 0 12 10 1 0 12 9 2 0 13 17 1 0 13 16 2 0 14 13 1 0 14 1 1 0 15 16 1 0 15 11 1 0 M RAD 2 11 2 15 2 M END
75,251,391
0.168856
-2.274822
-0.735502
-5.877659
-0.42994
5.447719
-19,870.23788
3,899,019
NC[C@@H](CO)c1ccc(F)cc1
RDKit 3D 12 12 0 0 1 0 0 0 0 0999 V2000 -1.1065 0.9463 -2.2998 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7154 3.0014 -3.4865 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9720 0.5151 -3.3063 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5750 2.5889 -4.5044 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9051 2.9092 -1.7817 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0945 3.8419 -0.4924 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4570 2.1881 -2.3695 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4803 2.6321 -1.2557 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1897 1.3466 -4.3972 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0232 0.9406 -5.3785 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8450 3.1506 -0.6802 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3635 3.5795 0.0834 O 0 0 0 0 0 0 0 0 0 0 0 0 2 7 2 0 3 1 2 0 4 9 2 0 4 2 1 0 8 5 1 6 5 11 1 0 6 12 1 0 7 1 1 0 7 8 1 0 8 6 1 0 9 3 1 0 10 9 1 0 M END
75,251,630
1.856868
0.867632
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-0.438103
6.010995
-15,781.799505
3,899,020
NC[C@@H](C(=O)O)c1ccc([N+](=O)[O-])cc1
RDKit 3D 15 15 0 0 1 0 0 0 0 0999 V2000 -0.7708 1.0818 -0.2538 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3358 -0.0538 0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4537 -0.1275 -0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6718 -1.2712 0.1633 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6873 2.9358 1.2632 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6252 1.1392 -0.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7179 -1.2898 0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3315 2.4799 -0.1779 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5562 2.4975 -1.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1650 4.3325 1.2585 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4299 -2.5722 0.1703 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7541 1.6415 -1.9630 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3632 3.5579 -1.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6568 -2.5549 0.0693 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7583 -3.5853 0.3635 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 1 6 1 0 2 4 1 0 3 7 1 0 6 2 2 0 7 4 2 0 7 11 1 0 8 6 1 0 8 5 1 1 9 13 1 0 9 8 1 0 10 5 1 0 11 15 1 0 12 9 2 0 14 11 2 0 M CHG 2 11 1 15 -1 M END
75,251,631
-0.162576
6.772571
4.95346
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-2.405486
4.759271
-20,661.318572
3,899,021
COc1ccc([C@@H](CN)CO)cc1
RDKit 3D 13 13 0 0 1 0 0 0 0 0999 V2000 1.2199 0.7640 1.2585 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9287 3.2222 -1.7329 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4598 1.4472 -2.2295 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3326 2.4511 -0.7313 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8781 0.6636 -1.2392 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9727 4.2605 -3.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7941 2.9039 -4.9143 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0005 2.7517 -2.4994 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6376 3.6331 -3.5667 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8096 1.1602 -0.4791 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9919 3.2490 -2.7944 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5552 2.4291 -5.4255 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3081 0.3139 0.4678 O 0 0 0 0 0 0 0 0 0 0 0 0 2 4 2 0 3 5 1 0 4 10 1 0 5 10 2 0 6 11 1 0 9 7 1 6 8 3 2 0 8 2 1 0 9 6 1 0 9 8 1 0 10 13 1 0 12 7 1 0 13 1 1 0 M END
75,251,632
-0.203904
1.084447
3.485965
-5.883101
-0.149663
5.733439
-16,197.873297
3,899,024
[O][S@H](O)[C]1C=CS[C@@H]1C(=O)O
RDKit 3D 11 11 0 0 1 0 0 0 0 0999 V2000 -0.5620 1.1072 0.5905 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6461 1.4505 0.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8903 -0.2893 0.5346 C 0 0 0 0 0 3 0 0 0 0 0 0 0.1784 -1.1375 -0.1667 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2856 -1.9348 -1.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1742 -1.8209 -2.5244 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2496 -2.8354 -1.1419 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6095 -0.9122 -0.1649 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1113 -2.4292 1.2537 O 0 0 0 0 0 1 0 0 0 0 0 0 1.5526 0.0581 -0.5708 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3390 -0.8960 1.1063 S 0 0 1 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 3 11 1 0 4 3 1 0 5 7 1 0 4 5 1 6 6 5 2 0 10 4 1 0 10 2 1 0 11 8 1 6 11 9 1 0 M RAD 2 3 2 9 2 M END
75,251,660
1.245143
1.73048
1.577072
-0.386402
3.84769
4.234092
-35,123.974791
3,899,026
CCOC(=O)[C@H](O)c1ccccc1C#N
RDKit 3D 15 15 0 0 1 0 0 0 0 0999 V2000 3.1464 -0.6726 -2.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5264 -1.1891 -1.6756 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8118 4.9954 1.1972 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1204 5.0032 0.7133 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2027 3.7852 1.5147 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8174 3.8041 0.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2125 1.3553 1.6572 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9023 2.5771 1.3533 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2307 2.5781 0.8757 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0344 1.2875 0.6960 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6667 0.6508 -0.6582 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6138 0.3822 1.8793 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9342 0.4076 1.7909 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9169 1.1644 -1.7248 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0229 -0.5165 -0.4853 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 15 1 0 3 5 2 0 4 3 1 0 6 4 2 0 6 9 1 0 7 12 3 0 8 5 1 0 8 7 1 0 9 8 2 0 10 9 1 0 10 13 1 1 11 15 1 0 11 10 1 0 14 11 2 0 M END
75,251,664
0.075181
2.162362
-1.563132
-7.224623
-1.532001
5.692622
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3,899,027
CC[C@H](C(=O)ON)c1ccccc1F
RDKit 3D 14 14 0 0 1 0 0 0 0 0999 V2000 0.8897 -0.2550 0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4167 -0.1649 0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8728 0.0563 4.5898 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9117 0.9434 5.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2296 0.0858 3.2413 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3079 1.8590 4.2192 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9849 1.0413 0.8691 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6396 0.9969 2.3535 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6822 1.8662 2.8811 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4944 1.0971 0.6961 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0772 2.7560 2.0565 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3313 2.4881 0.1924 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2573 0.1535 0.7817 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9021 2.3560 0.4199 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 7 2 1 6 3 4 2 0 5 3 1 0 6 4 1 0 7 8 1 0 8 9 1 0 8 5 2 0 9 6 2 0 10 13 2 0 10 7 1 0 11 9 1 0 12 14 1 0 14 10 1 0 M END
75,251,665
-0.397448
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2.229562
-6.713049
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6.171542
-18,865.279673
3,899,028
CC[C@H](C(=O)ON)c1ccc(F)cc1
RDKit 3D 14 14 0 0 1 0 0 0 0 0999 V2000 3.0852 1.1337 0.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6262 -0.1383 -0.3514 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8884 -3.0739 -1.6414 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5938 -3.4526 0.3564 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3063 -4.1913 -2.2383 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9988 -4.5717 -0.2269 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5397 -2.6884 -0.3383 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3671 -4.9222 -1.5196 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1378 -1.4408 0.3076 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6570 -1.5064 0.2438 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8001 -6.0048 -2.0928 F 0 0 0 0 0 0 0 0 0 0 0 0 6.6245 -1.9982 1.4503 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3398 -1.2278 -0.7235 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1732 -1.9319 1.4183 O 0 0 0 0 0 0 0 0 0 0 0 0 9 2 1 6 2 1 1 0 3 7 2 0 5 3 1 0 5 8 2 0 6 4 2 0 7 9 1 0 7 4 1 0 8 6 1 0 10 9 1 0 10 14 1 0 11 8 1 0 13 10 2 0 14 12 1 0 M END
75,251,666
-0.532184
-0.268042
0.36966
-6.617809
-0.45443
6.163379
-18,865.279075
3,899,029
CC[C@H](C(=O)ON)c1ccc(Cl)cc1
RDKit 3D 14 14 0 0 1 0 0 0 0 0999 V2000 2.8376 -1.0955 -0.3899 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8781 -0.3333 0.9382 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8884 1.8678 3.0526 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6959 2.6454 2.4308 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7679 2.4984 4.2899 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5577 3.2790 3.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8540 1.9291 2.1084 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5993 3.1982 4.5875 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9568 1.2022 0.7699 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2490 1.5917 0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4388 3.9923 6.1493 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2278 3.0746 -1.4845 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3522 1.1385 0.3060 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0255 2.5504 -0.8592 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 5 2 0 4 6 1 0 5 8 1 0 6 8 2 0 7 4 2 0 7 3 1 0 8 11 1 0 9 2 1 1 9 7 1 0 10 13 2 0 10 9 1 0 12 14 1 0 14 10 1 0 M END
75,251,667
-0.9152
-1.997058
-2.462399
-6.62053
-0.614977
6.005553
-28,671.239281
3,899,030
CC[C@H](C(=O)ON)c1ccc(C#N)cc1
RDKit 3D 15 15 0 0 1 0 0 0 0 0999 V2000 0.8781 -0.0160 -0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4082 -0.0074 -0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5578 -1.0477 4.5085 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8659 -2.7807 3.4225 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8941 -0.1670 3.4847 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1916 -1.8917 2.4043 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6994 -3.2795 5.5321 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0419 -2.3649 4.4822 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7067 -0.5747 2.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0398 0.3978 1.2910 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5506 0.5037 1.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4191 -4.0215 6.3832 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4654 1.7429 1.7346 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2640 -0.3087 0.5801 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0170 1.6250 1.7269 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 10 2 1 6 4 8 2 0 5 3 2 0 6 9 2 0 6 4 1 0 7 12 3 0 8 3 1 0 8 7 1 0 9 5 1 0 10 9 1 0 11 10 1 0 11 15 1 0 14 11 2 0 15 13 1 0 M END
75,251,668
0.084086
3.914523
-4.530191
-7.115777
-1.526559
5.589218
-18,675.04611
3,899,032
CC[C@H](C(=O)ON)c1ccc(C)cc1
RDKit 3D 14 14 0 0 1 0 0 0 0 0999 V2000 0.8811 0.0313 -0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8745 -4.5667 4.5751 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4083 0.1285 -0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6158 -2.0938 4.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9965 -3.4119 2.6173 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9000 -0.9592 3.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2808 -2.2836 1.8522 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1593 -3.3399 3.7404 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7323 -1.0362 2.1861 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0114 0.2063 1.3434 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5118 0.4325 1.2436 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3306 1.7169 2.0285 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2750 -0.1668 0.5109 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9109 1.4129 2.0874 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 10 3 1 6 5 8 2 0 6 4 2 0 7 9 2 0 7 5 1 0 8 4 1 0 8 2 1 0 9 6 1 0 10 9 1 0 11 10 1 0 11 14 1 0 12 14 1 0 13 11 2 0 M END
75,251,670
-0.950338
-1.452613
1.455356
-6.443656
-0.321094
6.122562
-17,234.886741
3,899,034
CC[C@H](C(=O)ON)c1cccc(Cl)c1
RDKit 3D 14 14 0 0 1 0 0 0 0 0999 V2000 0.9557 0.1641 0.1645 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4856 0.1343 0.1446 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5099 0.8718 -4.4626 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8595 0.0517 -3.3889 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0107 2.1695 -4.5556 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2250 1.8219 -2.4749 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7153 0.5186 -2.3847 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8674 2.6259 -3.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0698 -0.3745 -1.1975 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5820 -0.4954 -1.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5144 4.2598 -3.6565 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.4448 -1.8951 -1.4515 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3245 0.3417 -0.6030 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0125 -1.6785 -1.5704 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 4 2 0 4 7 1 0 5 3 1 0 5 8 2 0 6 7 2 0 7 9 1 0 8 6 1 0 9 10 1 0 9 2 1 1 10 13 2 0 11 8 1 0 14 12 1 0 14 10 1 0 M END
75,251,672
-1.546068
-1.278551
-1.250605
-6.786519
-0.691169
6.09535
-28,671.227151
3,899,035
CCCCCCCCCOC[C@H](O)CCO
RDKit 3D 16 15 0 0 1 0 0 0 0 0999 V2000 4.8930 5.9333 -3.8941 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4850 4.4608 -3.7772 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0442 3.7844 -2.5172 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6116 2.3163 -2.3383 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2074 1.2933 -3.3331 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5198 0.6177 -2.8942 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7469 1.5325 -2.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0388 0.7658 -2.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3334 3.1184 2.3668 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8755 2.9826 2.7949 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2683 1.6729 -2.3495 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2584 2.2291 -0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5503 3.4233 0.8757 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8602 2.8549 4.2136 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9100 3.7807 0.6294 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1478 2.6855 -1.3603 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 5 6 1 0 5 4 1 0 6 7 1 0 7 8 1 0 8 11 1 0 9 10 1 0 10 14 1 0 11 16 1 0 12 13 1 0 13 9 1 0 13 15 1 1 16 12 1 0 M END
75,251,679
-2.012138
-0.305745
0.321104
-6.655905
1.918403
8.574307
-20,078.880477
3,899,036
Cc1[nH]nc2ccnc(N[C@@H](C)C3CC3)c12
RDKit 3D 16 18 0 0 1 0 0 0 0 0999 V2000 3.2346 1.6650 0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2594 -3.5470 1.9155 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8936 2.5030 2.5272 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0442 1.2779 3.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5587 -0.9540 2.3789 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9927 0.2916 2.2886 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9660 1.1882 1.6095 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6721 -3.0775 2.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4892 1.2390 1.9557 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6641 -2.0547 2.2793 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2643 -1.8080 2.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8116 -0.4476 1.9997 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6643 0.5598 2.0952 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4734 -0.1678 1.8496 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7077 -3.9363 2.2172 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9307 -3.3704 2.3519 N 0 0 0 0 0 0 0 0 0 0 0 0 7 1 1 6 2 8 1 0 3 4 1 0 6 5 2 0 7 14 1 0 7 9 1 0 8 11 2 0 8 15 1 0 9 3 1 0 9 4 1 0 10 16 2 0 10 5 1 0 11 10 1 0 12 13 2 0 12 11 1 0 13 6 1 0 14 12 1 0 15 16 1 0 M END
75,251,778
-4.288365
-2.529809
-0.772372
-5.020501
-0.517016
4.503484
-18,663.750101
3,899,037
Oc1nccc2c1[C@H](c1ccoc1)N=N2
RDKit 3D 15 17 0 0 1 0 0 0 0 0999 V2000 0.9614 1.4876 0.1562 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1427 -3.2968 -1.7732 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1481 0.7932 0.3823 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7271 -3.7154 -2.9268 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6908 -1.8149 -2.4241 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7740 -2.0463 -1.4415 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1640 0.6892 -0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1056 -0.6984 -0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5107 -1.1725 -0.2408 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1389 -1.2767 0.2454 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2385 -0.5474 0.4308 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5130 1.1147 -0.2679 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2678 0.1179 -0.3841 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2628 -2.6228 0.3257 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6736 -2.8241 -3.3386 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 2 6 1 0 3 11 1 0 4 2 2 0 5 6 2 0 9 6 1 6 7 8 2 0 7 1 1 0 8 10 1 0 9 8 1 0 10 14 1 0 10 11 2 0 12 7 1 0 13 12 2 0 13 9 1 0 15 4 1 0 15 5 1 0 M END
75,251,957
2.488512
-1.145615
0.793063
-6.217801
-2.209564
4.008237
-19,045.320092
3,899,040
CCC[C](O)[N][N][CH]CC(C)C
RDKit 3D 12 11 0 0 1 0 0 0 0 0999 V2000 3.2859 -1.4231 -3.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3510 1.7946 3.7737 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5674 -0.3514 5.1089 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1052 -0.4523 -2.4678 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2745 0.3616 -1.4498 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1289 -0.3354 2.6009 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7810 -0.7762 2.1142 C 0 0 0 0 0 3 0 0 0 0 0 0 6.1097 0.4694 3.9289 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5859 -0.5005 -0.4164 C 0 0 0 0 0 3 0 0 0 0 0 0 4.3017 -0.3328 1.0114 N 0 0 0 0 0 2 0 0 0 0 0 0 3.0294 -0.8588 0.7336 N 0 0 0 0 0 2 0 0 0 0 0 0 1.3597 -0.9952 -0.7388 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 2 8 1 0 4 5 1 0 6 8 1 0 7 6 1 0 8 3 1 0 9 5 1 0 9 11 1 0 10 7 1 0 11 10 1 0 12 9 1 0 M RAD 4 7 2 9 2 10 2 11 2 M END
75,252,184
0.851373
1.066805
-1.94409
-5.994668
-0.345585
5.649084
-14,652.978742
3,899,041
C[C@@H]1CN([C@@H]2C[C@@H](O)CO2)C(=O)N=C1O
RDKit 3D 15 16 0 0 1 0 0 0 0 0999 V2000 0.9604 0.2799 -0.6803 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5503 2.6999 -0.6571 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3808 0.5547 0.1311 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7018 4.1698 -0.7067 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1767 -0.3873 -0.0091 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2343 4.2017 -0.7068 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4478 2.0867 -1.5414 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6715 -1.5794 -0.8078 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0728 -0.2668 -2.1084 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5479 -1.5253 -1.7331 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0073 0.7608 -1.1684 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7702 4.8402 -1.8580 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1373 -2.7899 -0.5337 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5763 -0.1109 -3.2082 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3385 3.0118 -1.4701 O 0 0 0 0 0 0 0 0 0 0 0 0 5 1 1 6 5 3 1 0 6 4 1 0 6 2 1 0 7 15 1 0 7 11 1 1 7 2 1 0 8 13 1 0 8 5 1 0 9 10 1 0 9 11 1 0 10 8 2 0 11 3 1 0 6 12 1 6 14 9 2 0 15 4 1 0 M END
75,252,244
-3.480949
1.432918
6.400246
-6.585155
-0.756477
5.828679
-20,728.641257
3,899,043
O=C1C/C(=C/c2ccccc2)C(=O)S1
RDKit 3D 14 15 0 0 0 0 0 0 0 0999 V2000 -1.7184 -0.2834 0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9210 0.8551 0.2027 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1174 -1.5244 -0.1567 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4614 0.7429 0.1151 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2670 -1.6431 -0.2436 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5498 -0.4686 -0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9960 -0.8477 -0.3335 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0902 -0.5047 -0.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5698 -1.3610 -0.3149 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0005 -1.9906 -0.3269 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4850 -2.8345 -0.4389 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1955 -1.8650 -0.2599 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5086 -3.5463 -0.5161 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1576 -3.5839 -0.4558 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 3 2 0 5 8 1 0 6 8 1 0 7 10 1 0 7 9 1 0 8 4 2 0 9 6 2 0 10 12 2 0 11 9 1 0 13 11 2 0 14 11 1 0 14 10 1 0 M END
75,252,382
-3.1523
3.780816
0.250781
-6.655905
-2.481678
4.174226
-26,466.308112
3,899,045
CC(C)(C)/C=N/C(=O)OC(C)(C)C
RDKit 3D 13 12 0 0 0 0 0 0 0 0999 V2000 8.1616 -1.6179 1.6664 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5908 -3.3891 -0.0925 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0378 -3.8693 1.8475 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2779 -2.0514 -2.7706 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7641 -0.4953 -4.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5688 -2.9330 -4.7488 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3524 -2.2475 0.1205 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0644 -1.6841 -1.6804 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5496 -2.7907 0.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5579 -1.9184 -3.6026 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2313 -2.2976 -1.1491 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5014 -0.7144 -1.2070 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7271 -2.3300 -2.8043 O 0 0 0 0 0 0 0 0 0 0 0 0 2 9 1 0 5 10 1 0 6 10 1 0 7 9 1 0 8 12 2 0 8 11 1 0 9 1 1 0 9 3 1 0 10 13 1 0 10 4 1 0 11 7 2 0 13 8 1 0 M END
75,252,437
-0.084352
-1.016902
0.632205
-6.751145
-1.039475
5.71167
-16,264.925349
3,899,048
[CH]1[N]N2CCC[C@@H]2[C@@H]1c1ccccc1
RDKit 3D 14 16 0 0 1 0 0 0 0 0999 V2000 -1.5379 0.4460 0.5891 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7582 0.2899 1.7359 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9287 0.4116 -0.6669 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5390 2.9994 1.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6213 0.1070 1.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4494 0.2236 -0.7704 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1887 2.3666 1.1528 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4853 1.7875 1.7171 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4320 -0.9059 1.3248 C 0 0 0 0 0 3 0 0 0 0 0 0 1.2463 0.0747 0.3735 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7455 -0.1067 0.2350 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6241 1.1801 0.2774 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5689 -0.4403 1.6935 N 0 0 0 0 0 2 0 0 0 0 0 0 4.8783 0.6885 0.9314 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 1 1 0 4 8 1 0 5 2 1 0 6 3 2 0 6 10 1 0 7 4 1 0 9 13 1 0 10 5 2 0 11 12 1 0 11 10 1 1 11 9 1 0 12 14 1 0 12 7 1 1 14 13 1 0 14 8 1 0 M RAD 2 9 2 13 2 M END
75,252,536
-1.813866
1.569496
-0.586988
-5.548401
-0.136057
5.412344
-15,651.111171
3,899,049
N#Cc1ccc(N/N=C/C(=O)O)cc1
RDKit 3D 14 14 0 0 0 0 0 0 0 0999 V2000 -0.4769 1.7958 0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6896 0.8117 -0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0392 0.5281 0.2704 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1338 -0.4582 -0.2021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4779 3.2603 -0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7579 -4.1108 -0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8956 1.9537 -0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2391 -0.6055 0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0443 -5.3836 -0.2392 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9508 4.3233 -0.1090 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1427 -2.9805 -0.0923 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8382 -1.8638 0.1037 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2771 -5.2455 -0.4920 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6052 -6.4613 -0.1845 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 2 4 1 0 2 7 2 0 4 8 2 0 5 7 1 0 7 1 1 0 8 12 1 0 8 3 1 0 9 14 2 0 9 6 1 0 10 5 3 0 11 6 2 0 11 12 1 0 13 9 1 0 M END
75,252,554
-2.725494
-2.619041
0.389887
-6.329368
-2.133373
4.195996
-18,009.420735
3,899,050
CCCC/C=C/C(F)(F)C(=O)N(CC)CC
RDKit 3D 16 15 0 0 0 0 0 0 0 0999 V2000 3.5726 3.9080 2.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4008 -1.9813 -6.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3780 1.1132 -7.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7163 4.2117 1.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0613 -1.3251 -5.9403 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8735 0.9089 -7.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4543 3.6888 -0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6058 3.9918 -1.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3133 3.5240 -2.4395 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0320 2.6219 -3.1091 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5764 0.6497 -4.6535 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7097 2.1903 -4.5058 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5659 2.8177 -4.9509 F 0 0 0 0 0 0 0 0 0 0 0 0 6.7281 2.6013 -5.3572 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1570 0.1396 -5.8440 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8682 -0.0525 -3.6882 O 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 3 6 1 0 4 1 1 0 5 15 1 0 6 15 1 0 7 4 1 0 8 7 1 0 9 8 1 0 10 9 2 0 11 12 1 0 11 16 2 0 12 10 1 0 13 12 1 0 14 12 1 0 15 11 1 0 M END
75,252,567
-1.082814
0.199202
-1.215595
-6.579713
-0.165989
6.413723
-21,757.795321
3,899,051
OCC/C=C/[C@@H](O)CCc1ccccc1
RDKit 3D 15 15 0 0 1 0 0 0 0 0999 V2000 -1.3537 -1.1133 0.3741 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4525 -1.2212 1.4351 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9380 -0.5311 -0.8245 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9245 -1.5617 -1.9957 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8622 -2.7093 -2.2576 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8537 -0.7515 1.2946 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3699 -0.0627 -0.9588 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0457 -1.5031 -0.9888 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7143 0.3084 -0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6726 -0.8226 -0.4831 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3052 -2.3653 -1.8415 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2861 -0.1665 0.0962 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1177 -0.3396 -0.7122 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4203 -2.1252 -0.4492 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1847 0.6661 -1.7215 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 1 1 0 4 8 2 0 5 4 1 0 5 11 1 0 6 2 1 0 7 3 2 0 7 12 1 0 8 13 1 0 9 12 1 0 10 9 1 0 11 14 1 0 12 6 2 0 13 10 1 0 13 15 1 6 M END
75,252,571
-1.645483
-0.675396
-1.28947
-6.454541
-0.029933
6.424608
-17,867.891034
3,899,053
CC(C)[C@H](O)/C=C/C[C@H](O)C(C)C
RDKit 3D 13 12 0 0 1 0 0 0 0 0999 V2000 0.4018 3.1150 0.7674 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8957 1.6634 -0.6652 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8844 -3.5233 5.5352 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5657 -2.9779 3.1666 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3112 -1.2890 2.4977 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8844 -0.3439 1.7462 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5862 -2.7657 2.4151 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9297 1.6932 0.5302 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4605 -2.8397 4.2256 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5644 1.1274 1.8304 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1036 -3.3890 3.7357 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7097 1.8927 2.2354 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0993 -3.2843 4.7515 O 0 0 0 0 0 0 0 0 0 0 0 0 2 8 1 0 4 9 1 0 6 10 1 0 6 5 2 0 7 5 1 0 7 11 1 0 8 1 1 0 8 10 1 0 9 3 1 0 10 12 1 6 11 9 1 0 11 13 1 1 M END
75,252,574
0.790719
0.144869
-1.718088
-6.672232
0.198643
6.870875
-15,859.783213
3,899,054
CC[C@@H]1O[C@@H](CCO)CC=C1C
RDKit 3D 12 12 0 0 1 0 0 0 0 0999 V2000 3.1603 -0.9227 -0.1353 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8525 2.8890 -1.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4102 0.3878 0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7168 3.9480 0.1727 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0714 3.9616 0.8292 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0731 2.4517 1.3759 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5717 1.0165 1.5826 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2149 2.8785 -0.4558 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5892 2.5359 1.0190 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0311 1.6050 -0.5925 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6400 0.2760 0.3742 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4000 1.7991 -0.2038 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 2 8 1 0 4 5 1 0 5 9 1 0 6 7 1 0 8 4 2 0 9 6 1 6 10 8 1 0 10 12 1 0 10 3 1 1 11 7 1 0 12 9 1 0 M END
75,252,578
-2.732966
1.90533
0.768027
-6.563386
0.538785
7.102171
-14,757.543269
3,899,055
C/C=C/[C@](C)(O)Cc1ccccn1
RDKit 3D 13 13 0 0 1 0 0 0 0 0999 V2000 0.6266 -0.0491 -1.3444 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0493 0.5970 -1.6218 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1171 0.1397 -1.3472 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2521 1.1441 3.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0532 2.2849 3.2419 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5702 0.1228 2.3235 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0019 -0.7740 -0.9379 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1386 2.3415 2.3679 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0737 -0.8192 0.5054 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6831 0.2653 1.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5130 -0.6632 -0.9357 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4564 1.3657 1.5093 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0387 -1.8314 -1.6063 O 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 3 7 2 0 4 5 2 0 6 4 1 0 7 11 1 0 8 5 1 0 9 10 1 0 10 12 1 0 10 6 2 0 11 2 1 6 11 9 1 0 12 8 2 0 13 11 1 0 M END
75,252,586
-2.690924
0.88004
0.337263
-6.598761
-0.538785
6.059975
-15,188.121567
3,899,056
CN1C=CN(C/C(O)=N\[C@H](CO)C(C)(C)C)C1
RDKit 3D 17 17 0 0 1 0 0 0 0 0999 V2000 1.5097 1.3279 2.3152 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2660 -1.0630 3.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4538 -0.0302 1.5733 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2928 -3.8864 -4.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9303 -3.4439 -4.8731 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8632 -2.7409 -4.3998 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4131 -1.3652 -2.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3320 -0.7157 0.8472 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5215 -2.5177 -2.9523 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8215 -0.5576 0.6365 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1131 -2.1545 -1.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0485 -0.0890 1.9164 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2801 -1.8355 0.1791 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9543 -3.2935 -3.9534 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2553 -2.1638 -3.2078 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9794 -0.8303 -0.4417 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6033 -3.3662 -1.3734 O 0 0 0 0 0 0 0 0 0 0 0 0 3 12 1 0 4 14 1 0 5 6 2 0 5 14 1 0 6 15 1 0 7 11 1 0 10 8 1 1 10 12 1 0 11 13 2 0 12 1 1 0 12 2 1 0 13 10 1 0 14 9 1 0 15 9 1 0 15 7 1 0 16 8 1 0 17 11 1 0 M END
75,252,725
5.198028
-2.821234
-7.805842
-9.989299
-4.443619
5.54568
-21,360.888629
3,899,057
CO[C@@H](CCl)[C@@H]1C[N][C](O)N=C1O
RDKit 3D 13 13 0 0 1 0 0 0 0 0999 V2000 1.4747 -2.1471 2.8511 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8054 -2.1103 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6787 -0.9394 0.4683 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4646 -0.6595 1.3777 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3475 -1.7261 1.3896 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9879 -0.4819 2.7981 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7734 -1.7884 2.3158 C 0 0 0 0 0 3 0 0 0 0 0 0 2.1824 -0.6971 -0.9353 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.6471 -1.8619 1.0417 N 0 0 0 0 0 2 0 0 0 0 0 0 6.0789 -0.9957 3.2344 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2465 0.2494 3.6409 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6852 -2.5608 2.9434 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3255 -1.1900 2.2322 O 0 0 0 0 0 0 0 0 0 0 0 0 5 2 1 6 3 9 1 0 4 3 1 6 4 5 1 0 4 6 1 0 5 13 1 0 6 10 2 0 6 11 1 0 7 12 1 0 7 10 1 0 8 2 1 0 9 7 1 0 13 1 1 0 M RAD 2 7 2 9 2 M END
75,252,773
-3.364722
-2.036493
-1.374774
-6.503521
-0.772803
5.730718
-29,081.018464
3,899,058
CC(C)[C@H](O)CCC[C@H](O)C(C)C
RDKit 3D 13 12 0 0 1 0 0 0 0 0999 V2000 -0.1702 -0.7330 5.9524 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5280 0.7365 4.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3013 -3.1526 0.1129 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0203 -0.6890 -0.3837 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9969 -3.1112 2.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2230 -1.8597 2.4604 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1651 -3.2519 0.4992 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0601 -0.6656 4.4336 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4014 -1.9196 0.2956 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0288 -1.7831 3.9760 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9571 -2.1432 -0.2170 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3367 -1.6237 4.5427 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9283 -2.3723 -1.6328 O 0 0 0 0 0 0 0 0 0 0 0 0 2 8 1 0 3 9 1 0 4 9 1 0 5 6 1 0 6 10 1 0 7 5 1 0 8 1 1 0 10 8 1 0 10 12 1 1 11 9 1 0 11 7 1 0 11 13 1 6 M END
75,252,788
-0.761083
-1.227545
2.20641
-6.908971
1.689827
8.598798
-15,893.28978
3,899,059
COC(=O)[C@@H](O)[C@H](OC(C)=O)C(=O)O
RDKit 3D 14 13 0 0 1 0 0 0 0 0999 V2000 2.2772 3.5384 1.3069 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7626 0.7652 0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2335 2.5308 0.7266 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4898 2.5006 0.4993 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4013 1.5538 1.0799 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9178 0.6755 2.2216 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6180 1.6774 -0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1023 1.9320 -0.3098 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9214 3.3335 -0.4848 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7962 -0.1328 2.0435 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3440 0.8699 3.4214 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4884 1.1566 -1.2129 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7102 1.6342 0.6376 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3196 2.3696 1.5616 O 0 0 0 0 0 0 0 0 0 0 0 0 2 13 1 0 3 1 1 0 3 14 1 0 4 5 1 0 5 14 1 1 5 6 1 0 6 11 1 0 7 4 1 0 7 13 1 0 8 3 2 0 4 9 1 6 10 6 2 0 12 7 2 0 M END
75,252,805
-0.87313
2.513675
1.410893
-7.491294
-0.487084
7.004211
-21,751.285875
3,899,061
C[C@]1(O)CCO[C@@H](/C=C/c2ccccc2)C1
RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 0.6643 0.0400 -0.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1966 -3.4307 4.2348 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1437 -2.5140 4.3197 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5143 -3.9969 2.9997 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4183 -2.1653 3.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7860 -3.6472 1.8631 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9985 -2.3891 0.6956 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0329 -1.4708 0.5391 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8260 1.2581 -0.8977 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3519 1.1754 -0.8483 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8111 -1.2429 -0.7183 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7280 -2.7232 1.9288 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3555 -1.2296 -0.7897 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1881 0.0553 -0.1748 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5109 0.1010 1.2295 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8194 -0.0308 -1.4382 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 4 2 1 0 5 3 1 0 6 12 1 0 6 4 2 0 7 12 1 0 8 7 2 0 9 10 1 0 9 14 1 0 11 14 1 0 12 5 2 0 13 11 1 0 13 8 1 1 14 1 1 1 14 15 1 0 16 10 1 0 16 13 1 0 M END
75,252,826
-2.040096
1.179977
0.372357
-5.776977
-0.707496
5.069481
-18,905.067602
3,899,063
OC1=NC[C@@H](C#Cc2ccccn2)C(O)=N1
RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 -0.3303 -0.9622 0.7253 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8084 -1.1473 -0.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3689 0.2038 1.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8795 3.4029 0.4441 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2814 2.3643 0.2546 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5645 -0.1475 -1.5166 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2245 5.4598 1.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5478 4.6893 0.5800 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5658 1.1471 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2129 5.6453 -0.5736 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9108 7.3476 0.7414 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1047 0.9776 -1.2556 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8389 6.7742 1.8884 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4341 6.9036 -0.4932 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7033 5.1491 -1.7013 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4692 8.5701 0.6377 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 2 1 1 0 8 4 1 6 5 4 3 0 6 12 1 0 6 2 2 0 8 7 1 0 9 5 1 0 9 3 1 0 10 14 2 0 10 8 1 0 11 13 2 0 12 9 2 0 13 7 1 0 14 11 1 0 15 10 1 0 16 11 1 0 M END
75,252,839
-1.035083
-6.188793
2.405231
-6.495358
-1.586424
4.908934
-20,114.919109
3,899,064
CCCC1=C[C@H]2C=NC(=O)[N][C]2O1
RDKit 3D 13 14 0 0 1 0 0 0 0 0999 V2000 1.1056 1.0632 1.9135 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5985 1.1283 2.2464 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4829 0.8583 1.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9338 0.0434 1.2633 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5015 0.7503 1.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1826 0.7078 1.7764 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9415 0.9413 1.2978 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7284 2.1435 1.8728 C 0 0 0 0 0 3 0 0 0 0 0 0 8.8572 2.8653 1.9155 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2783 1.7578 1.0740 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4736 3.1695 1.9475 N 0 0 0 0 0 2 0 0 0 0 0 0 9.6862 3.5195 2.4975 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3821 2.2179 1.7012 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 7 1 0 3 2 1 0 4 7 2 0 6 4 1 6 5 10 2 0 5 6 1 0 6 8 1 0 7 13 1 0 8 13 1 0 8 11 1 0 9 11 1 0 9 12 2 0 10 9 1 0 M RAD 2 8 2 11 2 M END
75,252,840
-5.200212
-5.787017
-0.861378
-6.832779
-2.021806
4.810973
-16,568.607204
3,899,067
CN1C(=O)[N]C2=C([NH])N=C(O)N(C)C21
RDKit 3D 14 15 0 0 1 0 0 0 0 0999 V2000 0.9708 -0.2171 0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5082 3.1721 0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5689 0.7926 0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6487 1.7979 0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1275 1.2447 0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3616 -1.0017 0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9986 3.4407 0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8969 1.5239 0.0474 N 0 0 0 0 0 2 0 0 0 0 0 0 4.6811 -0.4842 0.0473 N 0 0 0 0 0 2 0 0 0 0 0 0 5.2295 3.1270 0.0452 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4017 0.1361 0.0458 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8554 2.5472 0.0471 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9977 -2.1341 0.0461 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5729 4.6974 0.0430 O 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 3 9 1 0 4 3 2 0 4 8 1 0 5 11 1 0 5 3 1 0 5 12 1 0 6 9 1 0 7 10 2 0 7 12 1 0 10 4 1 0 11 6 1 0 12 2 1 0 13 6 2 0 14 7 1 0 M RAD 2 8 2 9 2 M END
75,252,909
-6.433974
3.061504
0.000953
-11.709059
-8.489952
3.219107
-18,924.974913
3,899,068
C=C1CC[C@]2(C)[C@H](C[C@H]1O)C(=O)C[C@@H]2C(C)C
RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 1.8434 -1.0469 -0.4145 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2894 1.3058 -1.2554 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5055 3.0966 1.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0275 0.9674 3.5549 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8270 1.6610 2.4368 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3344 0.9427 1.7023 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0869 1.6756 1.3182 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0507 3.8086 1.1562 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7084 0.2163 -0.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2808 2.9670 1.8189 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9154 0.6715 1.2270 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0216 2.9194 1.9538 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3001 4.1299 1.8308 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4449 3.0513 1.3849 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7670 1.3767 2.0821 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8455 5.3149 1.2561 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9567 4.0930 1.0329 O 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 2 9 1 0 3 10 2 0 6 15 1 0 6 5 1 0 7 14 1 0 8 13 1 0 12 8 1 6 11 9 1 6 10 13 1 0 10 5 1 0 11 7 1 0 11 15 1 0 12 15 1 0 14 12 1 0 15 4 1 1 13 16 1 6 17 14 2 0 M END
75,252,941
-0.296243
-3.904146
-0.034865
-6.479031
-0.544228
5.934803
-20,040.105718
3,899,069
CN1C(=O)N=C2C(N)=NC(=O)N=C21
RDKit 3D 13 14 0 0 0 0 0 0 0 0999 V2000 1.1014 0.2994 0.8095 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2028 -0.3344 -2.8044 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4376 -0.3725 -4.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4269 0.0489 -1.6103 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4860 0.2895 -2.8567 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5930 -0.3688 -1.1296 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0962 -0.7211 -5.1789 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4410 -0.5800 -2.5667 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8284 -0.0776 -4.0539 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8181 0.3445 -1.5763 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3469 0.0127 -0.5949 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6644 0.5739 -2.8878 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6194 -0.4962 -0.5134 O 0 0 0 0 0 0 0 0 0 0 0 0 2 8 2 0 2 4 1 0 3 9 2 0 3 2 1 0 4 10 2 0 4 11 1 0 5 10 1 0 6 11 1 0 6 13 2 0 7 3 1 0 8 6 1 0 9 5 1 0 11 1 1 0 12 5 2 0 M END
75,252,964
3.146857
-0.924942
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3.254482
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3,899,070
C=C[C@H](O)[C@H](O)[C@H](O)CN
RDKit 3D 10 9 0 0 1 0 0 0 0 0999 V2000 2.8873 -0.8725 -2.6809 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3470 0.3304 -2.3383 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9517 3.5087 -1.4665 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3050 0.8781 -0.9260 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4312 3.4360 -1.6151 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7516 2.3133 -0.8059 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3177 3.6920 -0.0572 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5634 0.0457 -0.0428 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1372 3.3265 -2.9993 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3675 2.2386 -1.2247 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 4 1 0 3 7 1 0 4 6 1 0 4 8 1 1 5 3 1 0 5 6 1 0 5 9 1 6 6 10 1 6 M END
75,252,970
-0.210387
3.038654
0.798385
-6.541617
0.729265
7.270882
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3,899,071
CO[C][CH][CH]c1ccc(Cl)cc1
RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 1.9273 -2.5227 -0.8346 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2310 -0.8528 -1.4093 C 0 0 0 0 0 3 0 0 0 0 0 0 4.9986 -1.6465 -0.6123 C 0 0 0 0 0 3 0 0 0 0 0 0 7.0226 -2.8945 0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2609 -1.2266 -1.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3711 -3.2195 -0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6097 -1.5398 -1.7809 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9541 -0.2893 -1.0100 C 0 0 0 0 0 2 0 0 0 0 0 0 6.4304 -1.9034 -0.7429 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1579 -2.5397 -0.9747 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8635 -2.9352 -1.1238 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9593 -1.0623 -0.6772 O 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 2 8 1 0 2 3 1 0 5 9 2 0 6 4 2 0 7 5 1 0 7 10 2 0 8 12 1 0 9 3 1 0 9 4 1 0 10 6 1 0 11 10 1 0 M RAD 3 2 2 3 2 8 3 M END
75,253,006
-1.271214
-2.644309
-0.180411
-5.11574
-1.885749
3.229991
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3,899,073
CC1=C[C@H](O)[C@@H](Br)[C@H]2O[C@@H]12
RDKit 3D 10 11 0 0 1 0 0 0 0 0999 V2000 1.0372 0.1417 0.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0737 -1.2645 -0.1872 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5145 -0.0684 0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5542 -1.4798 -0.4238 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3897 -0.4321 0.3405 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3925 1.1389 0.0876 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8547 0.9692 0.2210 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2940 -0.4882 -0.2548 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.9410 -2.8068 -0.1010 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2910 1.3464 -1.0317 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 3 6 1 0 3 1 1 0 4 2 1 0 4 9 1 1 4 5 1 0 6 7 1 0 7 5 1 0 5 8 1 6 6 10 1 6 7 10 1 6 M END
75,253,048
-3.575602
0.551974
3.162606
-6.90625
-0.848995
6.057254
-81,536.908213
3,899,074
C[C@@H]1[C@@H](C=O)[C@@H]1C(=O)OC(C)(C)C
RDKit 3D 13 13 0 0 1 0 0 0 0 0999 V2000 2.1511 1.4205 -0.7546 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2829 -3.5172 -4.1616 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3659 -4.7582 -2.1666 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1569 -2.7135 -3.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8106 0.1843 -0.4891 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2581 0.4917 -0.3069 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4904 0.2638 -1.1629 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4984 -0.8757 -0.9008 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6984 -1.3654 -2.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5197 -3.3919 -2.8389 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9865 -0.3163 0.6053 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4226 -0.6969 -3.0449 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3341 -2.6436 -1.8581 O 0 0 0 0 0 0 0 0 0 0 0 0 6 1 1 6 2 10 1 0 4 10 1 0 5 11 2 0 7 8 1 0 7 5 1 1 7 6 1 0 8 6 1 0 9 13 1 0 8 9 1 6 10 3 1 0 10 13 1 0 12 9 2 0 M END
75,253,115
-1.618256
-0.549055
-1.247341
-6.93074
-0.919745
6.010995
-16,772.106727
3,899,075
CCCCO/C(=C\C(=O)OC)C(=O)OC
RDKit 3D 15 14 0 0 0 0 0 0 0 0999 V2000 2.4103 3.7588 -4.5484 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6689 -1.6420 0.5014 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4824 6.3456 -2.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2063 2.7676 -3.3952 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0616 3.0469 -2.1487 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5539 2.8724 -2.3839 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1456 1.7586 -0.7305 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5518 2.9158 -1.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 0.5067 -0.4343 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4354 4.1053 -1.3757 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2562 0.2556 -0.6869 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6457 4.1012 -1.2799 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2554 -0.3759 0.1662 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7135 5.1704 -1.7706 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2147 3.1109 -1.1199 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 3 14 1 0 4 5 1 0 6 5 1 0 6 15 1 0 7 9 1 0 8 7 2 0 9 13 1 0 10 12 2 0 10 8 1 0 11 9 2 0 13 2 1 0 14 10 1 0 15 8 1 0 M END
75,253,123
-0.445173
0.430145
-1.140157
-7.07496
-1.967383
5.107577
-20,865.835846
3,899,077
C=CC[C@H](/C=C/CCCCC)CC=O
RDKit 3D 14 13 0 0 1 0 0 0 0 0999 V2000 8.2542 -5.8732 7.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6993 -2.2557 -1.8944 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7238 -5.7826 7.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8425 -1.7506 -1.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1724 -4.3510 6.8938 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5049 -3.6126 5.5849 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8920 -4.2544 4.3349 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1238 -3.5341 3.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4924 -2.3976 0.3086 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8318 -2.4150 2.8513 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5247 -0.2199 1.6718 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 0.5847 2.7298 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0627 -1.6720 1.5506 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7101 1.1988 3.6258 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 2 4 2 0 4 9 1 0 5 3 1 0 6 5 1 0 7 6 1 0 8 7 1 0 13 9 1 6 10 8 2 0 11 12 1 0 12 14 2 0 13 11 1 0 13 10 1 0 M END
75,253,166
0.459277
-1.918776
-1.641277
-6.642299
-0.601372
6.040927
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3,899,078
O=C1[C@@H]2CCC[C@H]1c1ncccc1C2
RDKit 3D 14 16 0 0 1 0 0 0 0 0999 V2000 -2.6373 0.5981 0.9184 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0699 0.0789 0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9513 -0.7476 1.2028 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1890 -0.9939 0.1793 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7582 1.5266 0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5716 1.2978 -0.3747 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1297 -1.9886 -0.1295 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8513 -0.8324 -0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5978 -1.5018 -0.1191 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9848 0.7393 -1.0641 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4548 0.4413 -0.6483 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7264 -0.5624 -1.3117 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2982 1.4816 -0.7316 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3323 -0.8301 -2.3304 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 2 4 1 0 5 1 1 0 6 2 2 0 9 7 1 1 8 7 1 0 8 4 2 0 9 3 1 0 10 11 1 0 10 5 1 1 11 8 1 0 12 10 1 0 12 9 1 0 13 11 2 0 13 6 1 0 14 12 2 0 M END
75,253,183
1.711439
-1.118783
3.238518
-6.313041
-0.887091
5.42595
-16,193.029792
3,899,079
O[C@@H]([CH]CS)C1SS1
RDKit 3D 9 8 0 0 1 0 0 0 0 0999 V2000 1.2834 0.7099 0.4462 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1823 1.4285 -0.9047 C 0 0 0 0 0 3 0 0 0 0 0 0 1.3733 0.6246 -2.2199 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8094 -0.8013 -2.2527 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1807 2.0463 -1.0249 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7593 1.4825 -3.1764 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3000 -0.1242 0.9332 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4128 -1.4583 -3.8996 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9861 -1.0690 -2.3542 S 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 2 1 1 0 3 2 1 0 4 3 1 0 3 6 1 6 8 9 1 0 8 4 1 0 9 4 1 0 M RAD 1 2 2 M END
75,253,242
2.256249
4.051107
3.037824
-10.201548
-6.182427
4.019122
-40,886.024887
3,899,083
CN1[C]2OC=C(CC(=O)O)[C@@H]2C(=O)N(C)C1=O
RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 2.3228 0.6430 -1.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9766 -3.6348 1.2955 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5498 -0.8100 1.7781 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1431 -2.8898 2.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2822 -1.6078 1.8616 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2935 -1.1738 0.4622 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1129 -1.0830 1.5832 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4530 -0.2261 0.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9104 -2.3314 1.6225 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6845 -1.3112 0.3896 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7901 -0.3186 -0.0164 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1386 -2.4158 1.1793 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0261 -2.1252 0.4162 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0363 -0.4064 -0.6070 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3373 0.5430 -0.1344 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8378 -1.3519 0.0615 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2212 -3.3396 2.0745 O 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 3 5 1 0 5 4 2 0 6 3 1 0 7 9 1 0 7 5 1 6 8 7 1 0 9 12 1 0 9 17 1 0 10 12 1 0 11 8 1 0 11 10 1 0 12 2 1 0 13 6 2 0 14 6 1 0 15 8 2 0 16 10 2 0 17 4 1 0 M RAD 1 9 2 M END
75,253,981
6.342654
-0.553466
4.48295
-10.484547
-7.069518
3.415029
-23,757.245093
3,899,084
C=CC[C@]1(C(=O)OCC)C[C@H]1c1ccccc1
RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 1.4665 0.1900 -1.6185 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7551 -1.5324 3.6204 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2906 -0.2357 -0.6607 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7125 -0.5863 3.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4509 -3.4536 0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3706 -4.2858 -0.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3286 -2.0770 -0.1164 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1834 -3.7392 -0.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1397 -1.5312 -0.6025 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2353 -1.4024 -0.7952 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4437 -0.4294 -1.8213 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0450 -2.3548 -0.9023 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7467 -1.8478 -1.4425 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1537 -0.5143 0.7029 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7069 -1.0092 -0.6389 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1231 0.1924 0.9007 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3474 -0.9647 1.6945 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 4 2 1 0 6 5 2 0 7 5 1 0 8 6 1 0 9 7 2 0 10 3 1 0 11 13 1 0 11 15 1 0 12 8 2 0 12 9 1 0 13 12 1 1 13 15 1 0 14 16 2 0 14 17 1 0 15 10 1 6 15 14 1 0 17 4 1 0 M END
75,254,000
-0.949269
-0.962112
0.474369
-6.212359
-0.168711
6.043649
-19,941.861398
3,899,085
C=CCO/C(O)=N\[C@H]1CCC[C@H]1N
RDKit 3D 13 13 0 0 1 0 0 0 0 0999 V2000 5.8637 1.1063 -1.3206 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7046 -0.1235 -0.8337 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6319 -4.6902 -3.7639 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0500 -5.9838 -3.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2196 -3.5132 -2.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2204 -1.3570 -1.5072 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3791 -5.5363 -1.5934 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0773 -4.1640 -1.8132 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3235 -3.5079 -2.1385 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1137 -6.5527 -0.8451 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4492 -4.4169 -2.2531 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6074 -3.7080 -2.5337 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1074 -2.2764 -1.6397 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 4 1 0 3 5 1 0 4 7 1 0 5 8 1 0 6 2 1 0 7 10 1 6 8 7 1 0 9 13 1 0 11 9 2 0 8 11 1 6 12 9 1 0 13 6 1 0 M END
75,254,011
2.212992
2.74397
0.362723
-5.834121
-0.043538
5.790583
-16,666.823085
3,899,086
C=CCO/C(O)=N\[C@H]1CCC[C@H]1/N=C(\C)O
RDKit 3D 16 16 0 0 1 0 0 0 0 0999 V2000 4.3826 2.0189 -0.5244 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5098 -4.0446 1.5144 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0511 2.0302 0.7658 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6512 -2.7661 5.8061 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6551 -3.3806 4.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6501 -1.5798 5.7543 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6629 1.7876 1.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2780 -3.1930 1.3437 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7651 -2.6261 3.6069 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7512 -1.2135 4.2635 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6295 0.3812 2.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5356 -2.5965 2.1830 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5640 -0.4720 3.8682 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9612 -3.0974 0.0193 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5216 1.0555 2.5293 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7413 0.7387 2.2651 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 3 7 1 0 5 4 1 0 6 4 1 0 7 16 1 0 8 2 1 0 8 12 2 0 9 10 1 0 9 5 1 0 10 6 1 0 11 13 2 0 9 12 1 6 10 13 1 6 14 8 1 0 15 11 1 0 16 11 1 0 M END
75,254,012
0.643716
0.921892
-0.649151
-6.049091
0.111567
6.160658
-20,820.417495
3,899,089
C=C[C@@H]1COc2ccc(Cl)cc2/C1=C/C
RDKit 3D 15 16 0 0 1 0 0 0 0 0999 V2000 1.1668 -0.0631 0.7763 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6469 -2.4269 -1.8741 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3561 -0.0799 0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0537 -1.2132 -2.6585 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4310 3.0693 -5.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5833 3.4027 -4.1236 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4777 0.7807 -4.3735 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7883 1.8870 -1.3347 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7905 0.7723 -0.9962 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8735 1.7501 -5.2854 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1504 0.0857 -2.3171 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6014 1.0927 -3.3191 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1741 2.4317 -3.2027 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9739 1.3133 -6.5913 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3562 2.8701 -2.2019 O 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 11 2 0 4 2 1 0 5 6 2 0 6 13 1 0 7 12 1 0 8 9 1 0 9 3 1 1 10 5 1 0 10 7 2 0 11 9 1 0 12 13 2 0 12 11 1 0 13 15 1 0 14 10 1 0 15 8 1 0 M END
75,254,046
-1.574453
-1.078538
2.595009
-5.719833
-0.805457
4.914376
-28,261.312498
3,899,092
COc1cc2c(cc1OC)[C@H](C)N=C(O)C2
RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 0.8761 0.6483 -0.4513 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1850 -5.7748 -1.8177 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9591 -4.2182 2.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0191 -2.4785 -1.9571 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0076 -0.0114 -2.5371 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5187 -2.0156 0.3271 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3814 0.4655 -0.1633 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6157 -1.1714 -1.6528 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8519 -0.9392 -0.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6819 -3.5499 -1.1419 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9252 -3.3155 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7893 1.3223 -1.8511 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1052 1.5516 -0.8132 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3869 2.3947 -2.4551 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1632 -4.7976 -1.4568 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6655 -4.4110 0.8052 O 0 0 0 0 0 0 0 0 0 0 0 0 7 1 1 6 2 15 1 0 4 8 2 0 4 10 1 0 5 12 1 0 5 8 1 0 8 9 1 0 9 7 1 0 9 6 2 0 10 11 2 0 11 6 1 0 11 16 1 0 12 13 2 0 13 7 1 0 14 12 1 0 15 10 1 0 16 3 1 0 M END
75,254,091
-1.157515
-2.659092
-0.875675
-5.749766
-0.051702
5.698064
-20,318.60997
3,899,094
C=C/C(=C\c1ccccc1)c1ccsc1
RDKit 3D 15 16 0 0 0 0 0 0 0 0999 V2000 4.2203 1.6405 0.2758 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2032 0.7728 0.3896 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1124 0.0257 0.4965 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7196 -1.3125 0.5843 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1884 0.9867 0.0823 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4140 -1.6791 0.2714 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1208 0.6207 -0.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5628 -1.2633 -0.1105 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5248 -1.9457 -0.7957 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8995 -1.1744 -0.4437 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3939 -1.7742 -2.0545 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5421 -0.7196 -0.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0855 -0.5186 -0.3037 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3168 -1.1614 -0.8253 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9506 -2.4759 -2.3474 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 4 2 0 5 3 1 0 6 4 1 0 7 12 1 0 7 5 2 0 9 8 2 0 10 13 2 0 10 12 1 0 11 14 2 0 12 6 2 0 13 2 1 0 14 13 1 0 14 8 1 0 15 11 1 0 15 9 1 0 M END
75,254,117
-0.426365
0.317906
0.550428
-5.54568
-1.336079
4.209601
-25,547.650177
3,899,095
CC(C)(C)C(=C/C=C/C=O)C(C)(C)C
RDKit 3D 14 13 0 0 0 0 0 0 0 0999 V2000 4.5770 2.2948 0.6886 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5102 1.5562 1.7585 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5944 1.9999 -0.7628 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0164 -0.4217 1.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0268 -2.2559 -0.2451 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5696 -0.1562 -1.4258 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1164 -0.8119 0.1435 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2310 -1.8342 0.0644 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5533 -1.0048 0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2109 -1.5913 0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5976 -0.1332 0.1774 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3415 1.3870 0.4551 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0214 -0.7143 -0.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0641 -2.4602 0.0265 O 0 0 0 0 0 0 0 0 0 0 0 0 3 12 1 0 5 13 1 0 6 13 1 0 8 10 1 0 8 7 2 0 9 7 1 0 9 11 2 0 11 12 1 0 12 1 1 0 12 2 1 0 13 11 1 0 13 4 1 0 14 10 2 0 M END
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4.566484
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C#C/C=C/C=C(C(C)(C)C)C(C)(C)C
RDKit 3D 14 13 0 0 0 0 0 0 0 0999 V2000 1.2770 -0.1178 1.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4158 -1.0229 5.6004 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0130 -3.3354 4.5713 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0123 -2.8845 5.8958 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8710 -0.5993 4.1966 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9211 -3.0416 3.4814 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5949 -1.2424 1.8273 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4622 -0.3348 1.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8536 -0.5774 1.3184 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4507 -1.0272 2.4506 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8867 -1.2357 2.5284 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6885 -1.7200 3.5166 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0634 -2.2258 4.8606 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2277 -1.6672 3.2712 C 0 0 0 0 0 0 0 0 0 0 0 0 1 8 3 0 3 13 1 0 7 14 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 2 1 0 13 4 1 0 14 6 1 0 14 12 1 0 14 5 1 0 M END
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1.096416
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RDKit 3D 14 14 0 0 1 0 0 0 0 0999 V2000 4.1622 4.1265 -0.5202 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6672 5.6099 -3.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7617 5.0082 -4.4592 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0517 4.9685 -2.7581 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2316 3.7735 -4.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5269 3.7329 -2.3129 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9388 0.5269 -1.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3239 2.8708 -0.5171 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6205 3.1164 -2.9337 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4883 1.8926 -1.6989 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1262 1.7587 -2.4434 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6339 0.5972 -0.5037 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2421 0.7285 -3.4884 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5359 2.6060 0.3717 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 2 4 2 0 3 5 2 0 3 2 1 0 4 6 1 0 5 9 1 0 7 12 1 0 8 14 2 0 9 11 1 0 9 6 2 0 10 7 1 1 10 8 1 0 11 10 1 0 11 13 1 6 M END
75,254,190
-1.361619
1.943736
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CC1(C)/C(=C/c2ccc(Cl)cc2)C[C@H]1O
RDKit 3D 15 16 0 0 1 0 0 0 0 0999 V2000 1.1645 0.6275 0.7369 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4172 -0.3724 1.2853 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8636 4.2775 -2.2408 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7280 2.2547 -3.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4184 5.0302 -3.2717 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2888 2.9929 -4.2565 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3719 2.1517 -1.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3252 -0.3923 -1.8216 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9929 2.8768 -2.1899 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1622 0.8350 -0.9412 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1275 4.3781 -4.2791 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2742 -1.0980 -0.9158 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4532 0.0400 0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8378 5.3136 -5.5892 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4459 -2.4478 -0.5568 O 0 0 0 0 0 0 0 0 0 0 0 0 3 9 2 0 4 9 1 0 5 3 1 0 6 4 2 0 7 10 2 0 8 10 1 0 8 12 1 0 9 7 1 0 10 13 1 0 11 6 1 0 11 5 2 0 12 15 1 1 12 13 1 0 13 1 1 0 13 2 1 0 14 11 1 0 M END
75,254,261
0.055908
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2.047176
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Cc1ccc(/C=C2/C[C@@H](O)C2(C)C)cc1
RDKit 3D 15 16 0 0 1 0 0 0 0 0999 V2000 0.6530 -0.0933 -0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8961 -3.8802 -0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6965 -2.8303 -2.3815 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9101 -0.6078 -1.1283 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8572 0.1577 1.1418 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2986 -0.7153 -1.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2435 0.0558 1.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4648 -0.4853 0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8493 -1.4461 0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1597 -0.1809 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -0.4048 0.1118 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3425 -1.3849 -0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9137 -2.5731 -1.0557 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3468 -2.7151 -0.9998 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7282 -3.7023 -0.8412 O 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 3 14 1 0 4 6 2 0 4 10 1 0 5 7 1 0 6 11 1 0 10 5 2 0 11 8 1 0 11 7 2 0 12 9 1 0 12 8 2 0 13 14 1 0 13 15 1 1 13 9 1 0 14 12 1 0 14 2 1 0 M END
75,254,327
-1.229545
0.088914
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Cc1cccc(/C=C2/C[C@@H](O)C2(C)C)c1
RDKit 3D 15 16 0 0 1 0 0 0 0 0999 V2000 2.5260 2.0098 2.2178 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8146 -4.5970 0.3089 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9292 -4.1049 -1.8958 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7501 0.3630 -1.2173 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4728 1.2874 -0.2111 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3799 -0.8445 -0.9165 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4716 -0.1902 1.4002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4161 -2.4021 0.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8583 -4.9473 0.9026 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8347 1.0210 1.1166 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7364 -1.1498 0.4064 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1728 -3.6683 0.4363 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0925 -5.7072 -0.2111 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1612 -4.4550 -0.4234 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5237 -6.9679 0.0566 O 0 0 0 0 0 0 0 0 0 0 0 0 3 14 1 0 4 6 2 0 4 5 1 0 5 10 2 0 6 11 1 0 10 7 1 0 10 1 1 0 11 8 1 0 11 7 2 0 12 8 2 0 12 9 1 0 13 15 1 1 13 9 1 0 14 13 1 0 14 2 1 0 14 12 1 0 M END
75,254,329
-0.607186
1.084004
1.060782
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5.333431
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CC[C@@H]1/C(=C/c2ccccc2)C[C@H]1O
RDKit 3D 14 15 0 0 1 0 0 0 0 0999 V2000 1.1344 -0.5847 0.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6724 0.7552 0.1381 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4885 6.9627 -1.5807 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1455 6.7854 -1.9189 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1091 6.0410 -0.7343 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4378 5.6939 -1.4212 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4009 4.9492 -0.2366 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2539 3.6088 -0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0315 1.7975 0.6678 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0501 4.7459 -0.5795 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6831 2.4635 0.4489 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9330 1.2062 0.8728 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2739 0.4357 0.6559 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6491 -0.5927 1.5419 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 12 2 1 6 3 5 2 0 4 3 1 0 4 6 2 0 5 7 1 0 6 10 1 0 8 11 2 0 10 7 2 0 10 8 1 0 11 9 1 0 11 12 1 0 13 9 1 0 13 12 1 0 13 14 1 1 M END
75,254,334
-0.414787
0.855677
0.630166
-5.787862
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5.069481
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3,899,108
CCC1(CC)/C(=C/c2ccccc2)C[C@H]1O
RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 3.9274 1.5729 0.3397 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0554 0.2923 3.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7898 0.5518 0.2378 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1610 -0.5239 2.5541 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2230 -4.4777 -1.1437 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6232 -3.3224 -0.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8602 -4.7285 -1.3206 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6692 -2.4342 0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9062 -3.8399 -0.8299 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3444 -1.6895 0.4054 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9430 -2.7386 0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2904 -2.6708 -0.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0034 -1.7300 0.4418 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8542 -1.8133 0.6531 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9744 -0.7587 1.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0449 -2.3672 1.6706 O 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 3 15 1 0 4 2 1 0 5 6 2 0 6 8 1 0 7 5 1 0 7 9 2 0 9 12 1 0 10 13 2 0 11 13 1 0 11 14 1 0 12 8 2 0 12 10 1 0 13 15 1 0 14 15 1 0 14 16 1 1 15 4 1 0 M END
75,254,335
1.016698
0.018597
0.130224
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3,899,110
CC(C)[C@]1(C#N)c2ccccc2C[C@@H]1C
RDKit 3D 15 16 0 0 1 0 0 0 0 0999 V2000 1.4697 0.3526 -1.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7452 -0.7078 -0.6912 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3007 2.5589 -1.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4709 2.8328 2.9142 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0224 1.6119 3.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1600 3.4920 1.8556 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1509 1.0324 2.7989 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1364 3.4273 0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0547 0.7556 1.8226 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5712 0.0095 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4380 2.5972 0.2582 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2882 2.9176 1.2714 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7739 1.6928 1.7416 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9868 1.2266 0.9232 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8959 0.3813 2.5316 N 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 2 10 1 0 11 3 1 6 4 5 2 0 6 4 1 0 7 5 1 0 8 11 1 0 8 12 1 0 9 15 3 0 11 14 1 0 12 13 1 0 12 6 2 0 13 7 2 0 14 10 1 0 14 13 1 0 14 9 1 1 M END
75,254,359
-2.855303
1.408995
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[H]/N=C(\COc1cccc2cccnc12)NN
RDKit 3D 17 18 0 0 0 0 0 0 0 0999 V2000 2.0860 2.2051 -0.6634 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8841 3.9931 1.4373 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3259 3.3042 -0.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7211 4.2254 0.7432 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6460 0.9029 -0.3384 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2333 2.6549 1.7411 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1539 -1.0985 0.3057 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0969 3.1339 0.3527 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4505 0.6989 0.3223 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0675 -2.6191 0.2932 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3578 1.8192 0.7024 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0042 -3.3253 0.3568 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4051 -4.6301 0.2925 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5138 1.6067 1.3939 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3072 -3.2222 0.1379 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1314 -0.5887 0.6612 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8021 -2.7027 0.4293 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 1 3 1 0 2 6 1 0 3 8 2 0 4 2 2 0 5 9 1 0 7 16 1 0 8 11 1 0 8 4 1 0 9 16 1 0 9 11 2 0 10 7 1 0 10 12 2 0 11 14 1 0 12 17 1 0 14 6 2 0 15 13 1 0 15 10 1 0 M END
75,254,367
-0.249689
4.724216
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CCOC(=O)[C@H](N)[C@@H](C)[C@@H](C)O
RDKit 3D 12 11 0 0 1 0 0 0 0 0999 V2000 2.3846 -1.4561 3.3685 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3437 -1.3254 -0.9429 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4970 -3.9529 0.6423 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6226 -0.0751 2.7764 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0465 -1.5354 -0.1492 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2447 -2.4996 1.0504 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4594 -0.1797 0.3407 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0536 -0.3950 0.9016 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2964 0.8726 -0.6709 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2603 -2.0288 1.9436 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1444 -0.8709 0.2500 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9377 0.0244 2.1746 O 0 0 0 0 0 0 0 0 0 0 0 0 5 2 1 1 6 3 1 6 4 1 1 0 5 7 1 0 5 6 1 0 6 10 1 0 7 8 1 0 8 12 1 0 7 9 1 6 11 8 2 0 12 4 1 0 M END
75,254,370
1.529766
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6.748423
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COC(=O)C(C(=O)OC)[C@H]1/C=C\CCCCC1
RDKit 3D 17 17 0 0 1 0 0 0 0 0999 V2000 3.3430 -2.0150 -1.8112 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6704 -1.8651 0.9607 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8618 -6.0963 4.4684 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7535 -4.8662 5.4024 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8473 -5.7920 2.9644 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.8849 5.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9343 -4.8397 2.4336 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6018 -2.9930 4.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9388 -3.3769 2.9363 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5960 -2.6117 2.9545 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9120 -2.6317 1.5526 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8150 -2.0054 0.4856 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6102 -1.8261 1.5438 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6151 -1.1178 0.6726 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4980 -0.6880 1.9417 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5831 -2.5673 -0.7208 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4050 -2.5470 1.0264 O 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 2 17 1 0 3 4 1 0 5 3 1 0 6 4 1 0 7 9 1 0 7 5 1 0 8 6 2 0 9 10 1 0 10 8 1 0 10 11 1 6 12 14 2 0 12 11 1 0 13 11 1 0 13 15 2 0 16 12 1 0 17 13 1 0 M END
75,254,405
-1.104069
-2.343864
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6.038206
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3,899,115
c1cnc2c(OCC3NNNN3)cccc2c1
RDKit 3D 17 19 0 0 0 0 0 0 0 0999 V2000 2.3424 3.8873 0.4293 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4468 4.5345 0.2783 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2786 4.7442 0.2609 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1885 5.0795 0.1852 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1269 2.5220 0.7233 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5650 3.1513 0.5577 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0159 0.2347 2.2227 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0487 4.2550 0.3684 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8489 2.0121 0.8402 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3057 -1.2511 2.3888 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2839 2.8699 0.6557 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5394 2.3437 0.7402 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5889 -1.8453 3.4151 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6926 -1.5123 2.8608 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2531 -2.6061 4.2992 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5758 -2.0457 4.1932 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7183 0.6672 1.0535 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 2 6 1 0 3 8 2 0 3 1 1 0 4 2 2 0 4 8 1 0 5 9 1 0 6 12 2 0 7 10 1 0 8 11 1 0 9 17 1 0 10 14 1 0 10 13 1 0 11 12 1 0 11 9 2 0 13 15 1 0 14 16 1 0 16 15 1 0 17 7 1 0 M END
75,254,415
-0.473757
2.982892
-0.727317
-6.010995
-1.474857
4.536138
-21,112.432552
3,899,117
C/C(=C\C#N)c1cc(C)ccc1C
RDKit 3D 13 13 0 0 0 0 0 0 0 0999 V2000 0.9180 -0.1561 0.3203 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6960 0.0138 -0.7254 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6980 -3.6106 -1.4115 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0921 1.0873 -0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4638 1.0979 -0.3444 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2554 -2.9150 0.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9709 -4.1490 0.3986 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1386 -1.3028 -0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4024 -0.1205 0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2119 -0.0816 -0.4412 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2143 -2.6305 -0.3897 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5249 -1.3103 -0.2969 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5669 -5.1501 0.3932 N 0 0 0 0 0 0 0 0 0 0 0 0 2 10 1 0 3 11 1 0 4 9 2 0 5 4 1 0 7 6 1 0 8 9 1 0 9 1 1 0 10 5 2 0 10 12 1 0 11 12 1 0 11 6 2 0 12 8 2 0 13 7 3 0 M END
75,254,443
-3.11602
3.813849
-0.686956
-6.52529
-1.390502
5.134788
-14,145.642663
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C=C/C(=C\c1ccccc1)c1cccc(C)c1
RDKit 3D 17 18 0 0 0 0 0 0 0 0999 V2000 3.9670 1.0590 -0.9405 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1592 -3.1060 -0.9549 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9558 0.4877 -0.2676 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2020 -0.2139 1.1122 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5874 -0.4914 2.3355 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4455 -0.2551 -0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1810 -1.7849 2.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8990 -2.4021 1.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2291 -0.7950 2.3833 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0846 -0.5543 -0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9405 -1.2053 2.2324 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1393 -1.8600 -0.0804 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9850 -1.1567 1.3249 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3867 -2.4478 0.1662 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5572 -0.8103 1.2149 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0541 -0.6503 0.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4022 -1.2375 0.9371 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 2 14 1 0 3 16 1 0 4 5 2 0 5 9 1 0 6 10 2 0 6 4 1 0 8 7 2 0 10 15 1 0 11 7 1 0 12 14 2 0 12 17 1 0 14 8 1 0 15 13 1 0 15 9 2 0 16 17 1 0 16 13 2 0 17 11 2 0 M END
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RDKit 3D 18 19 0 0 0 0 0 0 0 0999 V2000 5.6168 -1.0217 -0.5498 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5154 -2.1425 -4.6425 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2837 -1.0868 -0.4243 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0487 -1.6196 2.7261 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7055 -1.4215 1.5089 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3036 -1.2918 2.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1908 2.7261 -3.3628 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5971 2.0749 -4.5231 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0115 -0.9109 0.4154 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0001 -0.7848 1.7407 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7822 1.9671 -2.2627 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5891 0.6787 -4.5918 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0325 -0.0548 -0.6894 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3608 -0.6019 0.4989 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3198 -0.2063 -1.0982 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7723 0.5691 -2.2941 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1749 -0.0752 -3.4883 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1006 -1.4373 -3.4855 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 2 18 1 0 4 6 2 0 5 4 1 0 7 11 2 0 8 7 1 0 9 14 1 0 9 5 2 0 10 6 1 0 12 8 2 0 12 17 1 0 13 14 1 0 14 10 2 0 15 13 2 0 15 3 1 0 16 11 1 0 16 15 1 0 17 18 1 0 17 16 2 0 M END
75,254,445
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RDKit 3D 16 16 0 0 0 0 0 0 0 0999 V2000 4.4290 1.2744 0.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0543 -0.4601 -4.8986 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7879 0.0539 -0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9388 -1.2947 -5.4607 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2851 -0.0237 -0.4293 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7072 -1.2763 -1.2311 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0099 -2.1516 -10.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1169 -1.3552 -2.6122 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0123 -2.7938 -9.6132 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 -1.3286 -9.6816 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8447 -1.3142 -3.7417 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0905 -2.6203 -8.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1720 -1.1582 -8.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3090 -1.6841 -6.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3747 -1.4139 -5.1326 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1611 -1.8170 -7.5409 C 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 4 15 1 0 4 2 2 0 5 3 1 0 6 5 1 0 7 10 2 0 7 9 1 0 8 6 1 0 9 12 2 0 10 13 1 0 11 8 2 0 12 16 1 0 13 16 2 0 14 15 2 0 15 11 1 0 16 14 1 0 M END
75,254,449
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RDKit 3D 18 19 0 0 0 0 0 0 0 0999 V2000 1.5307 1.7059 0.6764 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9967 0.9692 -1.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6696 1.5345 2.3372 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3173 -1.8048 1.4176 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5695 -2.1698 2.5376 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6669 -1.2644 0.3049 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0190 -1.2617 1.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1484 -2.1648 0.6331 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5170 -0.0724 1.7681 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1871 -1.9906 2.5424 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2872 -1.0761 0.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7900 -1.8596 0.5565 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9508 -1.3037 1.5055 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3806 0.8016 0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1565 0.2525 1.7001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4808 -1.4234 1.4416 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2733 -0.6613 1.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7992 -0.4057 0.9498 C 0 0 0 0 0 0 0 0 0 0 0 0 2 14 1 0 4 5 2 0 5 10 1 0 6 11 2 0 6 4 1 0 7 9 2 0 8 7 1 0 11 16 1 0 12 8 2 0 12 17 1 0 14 1 2 0 14 18 1 0 15 9 1 0 15 3 1 0 16 13 1 0 16 10 2 0 17 15 2 0 18 17 1 0 18 13 2 0 M END
75,254,450
0.060743
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C=CCC[C@@H](C)OC(=O)CC(=O)O
RDKit 3D 13 12 0 0 1 0 0 0 0 0999 V2000 3.5214 -1.3890 -2.1946 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3882 3.5362 1.2701 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2270 -0.9294 -1.1607 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8808 0.4232 -1.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3189 1.2813 0.0649 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7300 2.5986 0.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0317 2.6207 0.2345 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2253 1.4328 -0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3805 3.1184 0.2537 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5978 0.9099 -1.0178 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4756 0.9976 0.1706 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2396 4.1270 -0.4004 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3948 2.3088 0.6689 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 3 4 1 0 4 5 1 0 5 7 1 0 7 13 1 0 7 2 1 1 8 11 1 0 8 6 1 0 9 13 1 0 9 6 1 0 10 8 2 0 12 9 2 0 M END
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1.041552
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RDKit 3D 14 13 0 0 1 0 0 0 0 0999 V2000 10.9593 0.7216 -5.0838 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6829 0.3325 3.8751 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6799 1.9358 1.9295 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8364 1.4319 -4.9681 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5011 0.8856 -4.5457 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7569 0.0643 0.4964 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1659 0.1346 -0.7777 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9761 1.5446 -3.2538 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9111 0.8083 2.6349 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5990 -0.3758 1.6692 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2917 0.5430 -1.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9038 -1.5229 2.2854 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6165 1.1178 -2.9926 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9556 0.2788 -1.7371 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 3 9 1 0 4 5 1 0 5 8 1 0 6 10 1 0 7 6 2 0 8 13 1 0 9 2 1 0 10 12 1 1 10 9 1 0 11 14 1 0 11 7 1 0 13 11 2 0 M END
75,254,482
1.762565
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CO[C@H]1ON=C(c2ccccc2)C[C@@H]1OC
RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 4.4331 -0.5121 -1.6199 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3430 -2.4160 3.3326 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8197 -6.8689 -0.7136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5261 -7.2308 -0.5944 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1847 -5.5321 -0.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4941 -6.2681 -0.3313 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2143 -4.5627 -0.3063 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7932 -2.4196 0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1389 -4.9142 -0.1837 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1727 -3.8835 0.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0217 -1.5197 0.0222 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0497 -2.0882 1.0024 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3459 -4.3358 0.3851 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5049 -1.5342 -1.3091 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4971 -1.9590 2.2821 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3811 -3.4335 0.6740 O 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 3 4 2 0 3 5 1 0 4 6 1 0 5 7 2 0 6 9 2 0 7 9 1 0 8 10 1 0 9 10 1 0 10 13 2 0 11 8 1 0 11 12 1 0 12 15 1 1 13 16 1 0 11 14 1 6 15 2 1 0 16 12 1 0 M END
75,254,492
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C=C/C=C/C(C)(C)CCCCCC
RDKit 3D 13 12 0 0 0 0 0 0 0 0999 V2000 1.3021 0.5987 -0.4533 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9418 -7.9525 2.3966 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5898 -3.0415 3.2744 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6449 -2.4527 4.7406 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8114 0.3980 -0.2829 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3500 -6.7919 2.7147 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1682 -0.6166 0.8112 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0459 -5.5195 2.8572 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6780 -0.8254 0.9846 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0344 -1.8353 2.0851 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4312 -4.3674 3.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5504 -2.0363 2.2252 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0529 -2.9961 3.3502 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 2 6 2 0 3 13 1 0 5 7 1 0 6 8 1 0 7 9 1 0 8 11 2 0 9 10 1 0 10 12 1 0 11 13 1 0 12 13 1 0 13 4 1 0 M END
75,254,512
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C=C/C=C/[Ge](C)(C)CCCCCC
RDKit 3D 13 12 0 0 0 0 0 0 0 0999 V2000 0.8374 -0.0819 0.3111 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6423 7.5083 -1.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2026 2.7421 -3.6652 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5801 2.2573 -5.4982 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3646 -0.1223 0.1923 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3943 6.7757 -2.1218 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9089 0.7778 -0.9243 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8609 5.4083 -2.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4374 0.7448 -1.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9747 1.6555 -2.1693 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6157 4.6691 -3.4207 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5035 1.6227 -2.3105 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2265 2.8261 -3.7194 Ge 0 0 0 0 0 4 0 0 0 0 0 0 4 13 1 0 5 1 1 0 6 2 2 0 7 5 1 0 8 6 1 0 9 7 1 0 10 9 1 0 11 8 2 0 12 10 1 0 13 3 1 0 13 11 1 0 13 12 1 0 M END
75,254,514
0.079692
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CCOC(=O)C1=NO[C@@H](OCC)[C@H]2O[C@@H]12
RDKit 3D 15 16 0 0 1 0 0 0 0 0999 V2000 4.6827 -3.3717 3.4216 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4466 1.8028 -2.3928 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2154 -3.5243 1.9822 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4876 0.7271 -2.8877 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6457 -0.7620 -0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3338 0.6592 -0.3429 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3462 1.4115 -1.0916 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7414 -1.4782 0.9046 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6242 0.6785 -1.4004 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6059 -1.4293 -0.5941 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8237 -0.9023 1.4611 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0543 -2.7683 1.0725 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1135 1.0774 -2.6239 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1774 0.9592 -1.7547 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4362 -0.7722 -1.4703 O 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 4 13 1 0 4 2 1 0 5 8 1 0 6 5 1 0 7 6 1 0 8 12 1 0 8 11 2 0 9 7 1 0 10 5 2 0 12 3 1 0 9 13 1 6 7 14 1 6 6 14 1 6 15 9 1 0 15 10 1 0 M END
75,254,546
2.592
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CCOC/C=C(\C)Cc1ccccc1
RDKit 3D 14 14 0 0 0 0 0 0 0 0999 V2000 1.1598 0.9595 -0.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3221 0.6062 1.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5185 0.2794 -0.2404 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5261 4.2833 5.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4078 3.2175 6.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3163 4.0710 5.1858 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0796 1.9487 5.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9925 2.8027 4.7054 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9327 -0.0474 2.4921 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4181 -0.1840 1.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4971 0.3347 4.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1690 0.2835 2.8934 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8691 1.7224 4.8828 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1359 0.4257 1.0260 O 0 0 0 0 0 0 0 0 0 0 0 0 2 12 1 0 3 1 1 0 3 14 1 0 4 5 2 0 6 4 1 0 7 5 1 0 8 13 1 0 8 6 2 0 9 12 2 0 10 9 1 0 11 13 1 0 12 11 1 0 13 7 2 0 14 10 1 0 M END
75,254,610
0.58583
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CCCCOC/C=C(\C)c1ccccc1
RDKit 3D 15 15 0 0 0 0 0 0 0 0999 V2000 9.5662 2.6250 2.3371 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9079 4.0857 -6.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3083 2.2165 0.8836 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5559 2.3335 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5038 6.7823 -5.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 5.6194 -4.9655 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7576 7.0943 -6.2498 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4426 4.7833 -4.7346 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8475 6.2554 -6.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9904 3.5584 -3.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3084 1.9648 -1.4591 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0436 2.5857 -3.3614 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8876 4.2016 -4.9806 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7181 5.0895 -5.2433 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3746 2.8771 -2.0114 O 0 0 0 0 0 0 0 0 0 0 0 0 2 13 1 0 3 1 1 0 4 3 1 0 5 6 2 0 6 8 1 0 7 9 2 0 7 5 1 0 9 14 1 0 10 12 1 0 11 4 1 0 12 15 1 0 13 10 2 0 14 13 1 0 14 8 2 0 15 11 1 0 M END
75,254,614
0.492669
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CCCCC[C@@H](CC(C)=O)[C@H]1C=CC(=O)O1
RDKit 3D 16 16 0 0 1 0 0 0 0 0999 V2000 3.7217 6.1826 -0.4197 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6937 -0.6072 2.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3317 4.8613 0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4364 5.0507 1.1067 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0771 3.7339 1.5666 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1664 3.9440 2.6279 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7912 3.8420 4.3659 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6077 4.8315 5.2431 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6948 1.9798 2.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4079 0.7138 2.5133 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8214 2.6481 3.1472 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6335 2.8829 4.4472 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3277 4.6061 5.9571 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5036 0.7739 3.0443 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7955 5.2545 6.8215 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7761 3.4427 5.4568 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 2 10 1 0 3 4 1 0 4 5 1 0 5 6 1 0 11 6 1 6 7 12 1 0 7 8 2 0 8 13 1 0 9 10 1 0 9 11 1 0 10 14 2 0 11 12 1 0 12 16 1 1 13 15 2 0 16 13 1 0 M END
75,254,658
0.037645
-1.859814
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5.798746
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C=C[C@H]1OCCC[C@H]1O[C@@H](C)C(=O)O
RDKit 3D 14 14 0 0 1 0 0 0 0 0999 V2000 1.5155 1.2205 0.8532 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1009 -2.9104 -3.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4070 0.2287 0.8986 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0393 -2.3655 0.5054 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5559 -2.6550 0.2277 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2294 -0.9053 0.9181 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0976 -1.6363 -2.2749 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2633 -0.1760 -0.2781 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0093 -1.6283 -0.7628 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3249 -1.0598 -2.1387 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0723 -0.9635 -3.0827 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6522 -0.6455 -0.9049 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6672 -0.0045 -0.0364 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6122 -1.8711 -0.9583 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 7 2 1 6 4 6 1 0 5 4 1 0 7 10 1 0 7 14 1 0 8 13 1 0 8 3 1 1 9 8 1 0 9 5 1 0 10 12 1 0 11 10 2 0 13 6 1 0 9 14 1 1 M END
75,254,659
4.257946
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3,899,144
CN1CCN([C@@H]2CC[N][C](S)N2)CC1
RDKit 3D 14 15 0 0 1 0 0 0 0 0999 V2000 0.7449 0.3248 -0.2637 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8914 -1.4142 -1.8498 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2655 -2.6604 -1.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9224 1.2878 -0.6799 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6558 -1.0914 -0.6913 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4177 1.1169 -0.4187 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1539 -1.2744 -0.4452 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3479 -0.2500 -0.9985 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9185 -1.2563 0.6781 C 0 0 0 0 0 3 0 0 0 0 0 0 8.1576 -2.3609 0.0875 N 0 0 0 0 0 2 0 0 0 0 0 0 6.9439 -0.3321 0.3588 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1824 0.1638 -0.1154 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8961 -0.1393 -0.9998 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8907 -0.7750 2.1220 S 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 2 3 1 0 2 8 1 0 3 10 1 0 4 6 1 0 4 12 1 0 5 7 1 0 5 12 1 0 8 11 1 0 9 14 1 0 10 9 1 0 11 9 1 0 8 13 1 1 13 7 1 0 13 6 1 0 M RAD 2 9 2 10 2 M END
75,256,425
-1.876234
1.486225
-1.336756
-5.88038
0.296604
6.176984
-26,421.155512
3,899,145
C=CC/N=C(/O)N1C[C@H]2CNC[C@@]2(C(=O)O)C1
RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 4.7182 -1.3640 -2.2817 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9416 -0.9313 -1.2898 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6329 -1.7126 -0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4367 -5.8105 1.9468 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1619 -3.6114 2.4721 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1099 -5.2008 3.4053 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8532 -3.0083 3.9866 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6870 -4.9555 3.0092 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5784 -5.0442 5.4593 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1920 -1.3629 2.2564 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8194 -4.5499 4.0357 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8480 -5.4213 1.9844 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8448 -0.8749 1.1308 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2960 -2.6925 2.6598 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5907 -4.3442 6.4412 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3604 -6.3842 5.5957 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5719 -0.5073 3.2476 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 13 1 0 4 12 1 0 8 4 1 6 5 14 1 0 5 8 1 0 6 11 1 0 7 11 1 0 8 11 1 0 9 16 1 0 9 15 2 0 10 14 1 0 10 17 1 0 11 9 1 1 12 6 1 0 13 10 2 0 14 7 1 0 M END
75,257,272
-0.781068
-1.279148
-2.942212
-6.196032
-0.010885
6.185148
-22,293.699708
3,899,146
CN(C)C[C@@H]1CNN[C@@H]1c1ccc(F)cc1
RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 1.6860 0.7891 -1.6684 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7863 1.9108 0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0697 4.8890 -0.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9985 4.5608 1.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5894 5.8651 0.5966 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5345 5.5355 2.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7365 1.3184 0.1806 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1510 1.4381 0.1655 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2763 4.2165 -0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4571 1.6802 -0.5908 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3334 6.1740 1.7301 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7609 3.1540 -1.0101 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8779 7.1218 2.5774 F 0 0 0 0 0 0 0 0 0 0 0 0 6.8210 1.9730 -0.5660 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2380 3.1476 -1.2019 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9515 1.7612 -0.6147 N 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 3 9 2 0 3 5 1 0 4 6 2 0 5 11 2 0 9 4 1 0 10 8 1 1 10 7 1 0 11 6 1 0 11 13 1 0 12 10 1 0 12 9 1 1 14 7 1 0 15 12 1 0 15 14 1 0 16 8 1 0 16 2 1 0 M END
75,257,375
-1.365194
-2.072083
-0.290251
-5.586497
-0.293883
5.292614
-19,922.664166
3,899,147
CCCCN(Cc1ccsc1)C(=O)[C@@H](C)N
RDKit 3D 16 16 0 0 1 0 0 0 0 0999 V2000 2.4812 -2.7218 0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7173 -0.6791 -2.2153 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0993 -1.3267 -0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8837 -1.1414 -1.3118 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0756 3.4709 -3.9444 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4975 0.2608 -1.4338 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5585 4.7309 -3.8647 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3893 0.9671 -3.8354 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8313 2.9694 -3.5902 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4060 -0.0897 -1.6853 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0822 2.4454 -3.7857 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5559 0.4510 -2.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5696 1.0134 -0.7187 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1980 0.4919 -2.7016 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1090 0.8360 -3.8884 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8406 4.7056 -3.5973 S 0 0 0 0 0 0 0 0 0 0 0 0 10 2 1 6 3 1 1 0 4 3 1 0 5 7 2 0 5 11 1 0 6 4 1 0 7 16 1 0 8 11 1 0 8 14 1 0 10 13 1 0 11 9 2 0 12 14 1 0 12 10 1 0 14 6 1 0 15 12 2 0 16 9 1 0 M END
75,257,461
-0.318844
-1.514813
2.339226
-6.212359
-0.130615
6.081745
-28,632.824891
3,899,148
C/C=C(\C)CN1C[C@H]2CNC[C@@]2(C(=O)O)C1
RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 5.1288 -2.7761 -2.7423 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2471 -0.2860 -1.1626 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4385 -1.4660 -2.4884 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6684 4.9901 -2.3401 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0006 0.8183 -1.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7949 3.2407 -1.9437 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4420 3.7577 -4.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5786 2.0044 -3.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8931 -0.3961 -1.8184 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3807 4.3075 -2.8849 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2489 3.8290 -5.4516 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8947 3.4627 -4.1207 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8117 4.1806 -2.7723 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5580 2.0304 -2.2579 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7287 3.0430 -6.2047 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3047 5.1485 -5.7993 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 3 9 2 0 7 12 1 0 7 13 1 0 8 14 1 0 9 5 1 0 9 2 1 0 10 4 1 1 10 6 1 0 12 11 1 6 12 8 1 0 12 10 1 0 13 4 1 0 14 6 1 0 14 5 1 0 15 11 2 0 16 11 1 0 M END
75,257,559
0.470183
0.015509
3.657565
-5.994668
0.220412
6.21508
-19,843.658461
3,899,149
CCCc1cc(C(=O)N[C@@H](C)[C]([NH])O)n[nH]1
RDKit 3D 16 16 0 0 1 0 0 0 0 0999 V2000 0.3077 -0.4192 0.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5063 0.8833 -1.4221 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7836 -0.1107 0.2756 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4666 -1.1955 -0.5851 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5387 -0.3321 -1.9681 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4625 0.6750 -2.5162 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9081 -0.9108 -0.8815 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9092 -0.3034 -1.6264 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9713 -0.1410 -3.7257 C 0 0 0 0 0 3 0 0 0 0 0 0 7.0231 0.2109 -2.4553 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0977 -0.7189 -3.8507 N 0 0 0 0 0 2 0 0 0 0 0 0 8.2621 0.0674 -1.9273 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9092 -1.1804 0.0117 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1313 -0.8245 -0.4141 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0994 -0.1978 -4.7503 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8157 0.7377 -3.5596 O 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 4 3 1 0 5 8 1 0 5 7 2 0 6 12 1 0 6 2 1 1 7 4 1 0 7 13 1 0 8 14 2 0 9 15 1 0 9 6 1 0 10 12 1 0 10 8 1 0 11 9 1 0 14 13 1 0 16 10 2 0 M RAD 2 9 2 11 2 M END
75,257,651
-5.158974
0.30112
7.541902
-6.446377
-0.930629
5.515748
-20,684.90746
3,899,150
CC1=CC=C[C@@H]2NC(=C3C=CC(=O)C=C3)[N][C]12
RDKit 3D 17 19 0 0 1 0 0 0 0 0999 V2000 1.8674 0.5110 -1.4389 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4231 0.9174 2.3879 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9184 1.0929 1.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1175 -0.1752 2.7605 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5213 -3.9632 0.6222 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7412 -3.3655 -1.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4072 -4.8443 0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6216 -4.2448 -2.1877 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2347 0.2581 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6376 -3.1889 -0.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5188 -5.0604 -1.3594 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2294 -1.3045 1.7731 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0992 -0.8514 0.3355 C 0 0 0 0 0 3 0 0 0 0 0 0 4.7022 -2.3114 0.3125 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4585 -2.0819 1.6657 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8924 -1.4965 -0.4719 N 0 0 0 0 0 2 0 0 0 0 0 0 8.3215 -5.8702 -1.8394 O 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 2 4 2 0 3 2 1 0 6 10 1 0 7 5 2 0 8 6 2 0 8 11 1 0 9 13 1 0 9 3 2 0 10 14 2 0 10 5 1 0 11 7 1 0 12 4 1 0 13 16 1 0 13 12 1 0 14 15 1 0 12 15 1 6 16 14 1 0 17 11 2 0 M RAD 2 13 2 16 2 M END
75,258,319
-7.04196
5.68293
5.406599
-5.23547
-2.791888
2.443582
-19,738.797259
3,899,151
CCCc1cc(C(=O)NC[C@@H]2CCCO2)n[nH]1
RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 1.7379 1.6775 0.8746 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9315 0.4375 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3812 2.1933 3.0971 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8522 0.6766 -1.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6602 3.2564 2.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8811 0.9016 2.4463 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9897 2.1753 -0.8335 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7955 2.8720 0.5224 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2760 0.9914 -0.8696 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3139 2.5832 1.9302 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2834 1.8179 -0.3895 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4328 2.7442 -0.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5770 2.1432 0.2419 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1579 0.0299 -0.4557 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3824 0.5040 -0.1626 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3245 3.9501 -0.4073 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5270 1.1621 2.0702 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 4 9 1 0 4 2 1 0 5 3 1 0 6 3 1 0 7 11 1 0 10 8 1 6 9 7 2 0 9 14 1 0 10 17 1 0 10 5 1 0 11 12 1 0 11 15 2 0 12 13 1 0 13 8 1 0 14 15 1 0 16 12 2 0 17 6 1 0 M END
75,258,367
-0.607378
-3.006344
0.828696
-6.196032
-0.182316
6.013716
-21,318.062592
3,899,152
CC1=CC=C[C@H]2N/C(=C3/N=C(C)C=CC3=O)[N][C]12
RDKit 3D 18 20 0 0 1 0 0 0 0 0999 V2000 2.1736 0.9796 1.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1238 -2.8344 2.9496 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6810 0.2546 -2.5215 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5375 0.8160 -1.1806 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3678 -0.8800 -2.7579 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0752 -4.2811 0.8469 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5308 -4.6350 -0.3518 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1888 0.3303 -0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5027 -3.2177 1.6287 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8580 -1.6548 -1.5678 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3664 -3.9378 -0.8572 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0536 -0.8058 -0.3309 C 0 0 0 0 0 3 0 0 0 0 0 0 5.8788 -2.8764 0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7351 -2.1513 -0.3788 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4464 -2.5534 1.2253 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1154 -2.3681 -1.5611 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0975 -1.1546 0.3668 N 0 0 0 0 0 2 0 0 0 0 0 0 5.8321 -4.2413 -1.9609 O 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 4 8 2 0 5 3 2 0 5 10 1 0 6 9 1 0 7 6 2 0 8 1 1 0 9 2 1 0 10 16 1 6 10 12 1 0 11 7 1 0 11 13 1 0 12 8 1 0 12 17 1 0 13 15 1 0 14 13 2 0 14 17 1 0 15 9 2 0 16 14 1 0 18 11 2 0 M RAD 2 12 2 17 2 M END
75,258,521
-3.9408
2.453438
-0.731975
-5.213701
-2.663995
2.549707
-21,245.524633
3,899,154
Cc1nc2c(N[C@H](CO)C(C)C)ncnc2o1
RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 0.5555 -1.0151 -0.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5770 -1.1636 1.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5450 3.8499 2.8171 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7316 1.4869 -1.7663 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7098 -0.3491 -1.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7088 -0.2272 0.1686 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0220 2.8603 1.8404 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5538 0.5226 -0.8921 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8923 1.6378 0.5352 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9537 0.9479 -0.2595 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2078 1.2119 0.4377 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4014 -0.0587 -1.0337 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6917 0.2335 -0.3124 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7991 2.6926 1.4397 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6360 1.2999 -0.2709 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5298 2.1538 -2.7232 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9470 1.9997 1.2795 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 8 4 1 1 5 13 2 0 6 2 1 0 7 3 1 0 8 15 1 0 8 6 1 0 9 14 1 0 10 9 1 0 11 9 2 0 11 17 1 0 12 5 1 0 12 10 2 0 13 11 1 0 14 7 2 0 15 10 1 0 16 4 1 0 17 7 1 0 M END
75,258,965
-1.470846
1.089671
3.296481
-6.14161
-0.88437
5.25724
-21,722.056088
3,899,157
CN(CCCO)C[C@@H]1CCCN2CCCC[C@H]12
RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 2.0410 1.0358 -1.1484 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4345 -2.8405 2.1472 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8130 -3.4800 0.8087 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5686 0.9168 -1.5392 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8809 1.8922 1.8344 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1227 1.6198 -0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5602 -1.6118 1.8816 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8290 2.3866 0.7207 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4808 -2.4449 -0.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3714 -0.3397 -1.2097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6765 2.9406 2.9214 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9686 0.2803 0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3605 0.6473 0.6656 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2412 -0.6043 0.9374 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1807 1.4358 -0.3370 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6469 -1.2593 -0.3240 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9280 3.1494 3.5747 O 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 3 2 1 0 4 10 1 0 4 6 1 0 5 11 1 0 6 13 1 0 7 2 1 0 8 5 1 0 9 3 1 0 11 17 1 0 13 12 1 6 13 14 1 0 14 7 1 1 15 12 1 0 15 8 1 0 16 10 1 0 16 9 1 0 16 14 1 0 M END
75,259,593
-1.293398
0.808052
1.144667
-5.279009
1.937451
7.216459
-20,001.858737
3,899,159
CC1=Nc2sc(C)c(C)c2[C@@H]2N=NC(=O)N12
RDKit 3D 16 18 0 0 1 0 0 0 0 0999 V2000 1.4011 -0.1672 -0.2183 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9564 2.5634 0.4342 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2141 -3.7259 -0.4194 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8927 0.0130 -0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5373 1.2022 0.1813 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0741 -2.7617 -0.3273 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8273 -1.0620 -0.2485 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5934 -2.4899 -0.6357 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1456 -0.6905 -0.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3447 -4.3965 0.4375 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2655 -1.4896 -0.2584 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4727 -3.2093 0.0442 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8718 -4.2516 0.5883 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7585 -3.3008 -0.3145 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9841 -5.3027 0.9046 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2801 1.0124 0.2189 S 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 3 6 1 0 4 5 2 0 5 16 1 0 5 2 1 0 6 14 1 0 6 11 2 0 7 9 2 0 7 4 1 0 8 14 1 0 8 7 1 0 8 12 1 1 9 16 1 0 10 13 1 0 10 15 2 0 11 9 1 0 12 13 2 0 14 10 1 0 M END
75,260,119
-0.773925
2.966645
-2.061929
-5.942966
-2.6776
3.265366
-29,373.713939
3,899,160
COc1ccc([C@H]2NCCC[C@H]2[N+](=O)[O-])cc1
RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 2.0693 -5.6786 -3.2093 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1116 -6.5914 3.7989 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8579 -5.8928 2.6482 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2899 -3.3493 0.8085 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2990 -5.4768 0.3844 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5653 -3.4412 -0.3701 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5788 -5.5887 -0.8091 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5969 -6.3418 3.7128 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1734 -4.3628 1.2214 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7047 -4.5679 -1.1929 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4358 -4.4263 2.5715 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8882 -4.1719 2.5563 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2398 -4.9207 3.6472 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0737 -3.6999 1.4060 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9975 -2.4728 1.4314 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5961 -4.3579 0.5112 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9553 -4.5691 -2.3326 O 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 3 2 1 0 4 9 2 0 5 9 1 0 6 4 1 0 7 5 2 0 8 2 1 0 12 9 1 6 10 7 1 0 10 6 2 0 11 3 1 0 12 11 1 0 12 13 1 0 13 8 1 0 14 15 1 0 11 14 1 6 16 14 2 0 17 10 1 0 M CHG 2 14 1 15 -1 M END
75,260,310
-0.928437
-3.180471
1.970301
-5.937524
-1.589145
4.348379
-21,822.675676