key stringlengths 17 250 | mol_id stringlengths 7 13 | en_id stringclasses 5
values | n_conformers int64 1 20 | offset int64 0 52.4k | mol_blocks listlengths 1 20 |
|---|---|---|---|---|---|
CHEMBL1096146::en0_A14:R | CHEMBL1096146 | 0 | 3 | 617 | [
"\n RDKit 3D\n\n 56 58 0 0 0 0 0 0 0 0999 V2000\n -5.7419 3.5669 -0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1614 3.6240 0.2326 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4878 2.8071 1.1558 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5757 1.4638 0.6062 N ... |
CHEMBL1096146::en3_A14:S | CHEMBL1096146 | 3 | 1 | 620 | [
"\n RDKit 3D\n\n 56 58 0 0 0 0 0 0 0 0999 V2000\n -6.2978 -0.1021 3.0352 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7279 -0.3165 2.7974 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3127 1.1140 1.9401 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8318 1.0414 1.6160 N ... |
CHEMBL1095284::en0_A1:S;A5:R;A23:R | CHEMBL1095284 | 0 | 5 | 621 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n -5.4845 -0.7412 0.0873 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0225 -0.9540 -0.2625 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.1061 -1.7092 0.5570 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4325 -2.4265 1.4630 O ... |
CHEMBL1096146::en2_A14:R | CHEMBL1096146 | 2 | 3 | 626 | [
"\n RDKit 3D\n\n 56 58 0 0 0 0 0 0 0 0999 V2000\n -4.9898 -2.6687 1.6767 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2446 -3.3960 0.3942 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8245 -2.1804 -0.7038 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3135 -2.1766 -0.7904 N ... |
CHEMBL1095283::en1_A4:S;A5:R;A9:R;A28:R | CHEMBL1095283 | 1 | 4 | 629 | [
"\n RDKit 3D\n\n 54 57 0 0 0 0 0 0 0 0999 V2000\n 3.9049 -2.0460 -0.6392 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1714 -1.0523 0.3996 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5797 -0.8461 1.0318 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9878 -1.0009 1.7249 S ... |
CHEMBL1095777::en1_A14:S | CHEMBL1095777 | 1 | 5 | 633 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n -6.4446 0.7398 -1.8363 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2630 -0.7147 -0.8655 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8390 -0.6753 -0.3002 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9010 -1.6265 -0.9331 C ... |
CHEMBL1096146::en1_A14:S | CHEMBL1096146 | 1 | 3 | 638 | [
"\n RDKit 3D\n\n 56 58 0 0 0 0 0 0 0 0999 V2000\n -3.6279 3.0481 -1.6914 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3002 1.9409 -2.5431 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6025 0.7862 -2.6887 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7120 -0.0306 -1.5114 N ... |
CHEMBL109480::en1_A7:R;A10:S;A13:R;A15:R;A20:S;A25:R | CHEMBL109480 | 1 | 1 | 641 | [
"\n RDKit 3D\n\n 85 86 0 0 0 0 0 0 0 0999 V2000\n 6.9773 -1.9315 0.8916 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0795 -0.8579 1.3486 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9423 0.0680 1.9754 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6633 1.1744 1.1742 N ... |
CHEMBL1096146::en4_A14:R | CHEMBL1096146 | 4 | 3 | 642 | [
"\n RDKit 3D\n\n 56 58 0 0 0 0 0 0 0 0999 V2000\n -6.8923 -0.3977 1.0301 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1702 -1.9113 0.7051 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5027 -1.5872 -0.6892 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3806 -0.6445 -0.6770 N ... |
CHEMBL1095283::en0_A4:R;A5:R;A9:R;A28:R | CHEMBL1095283 | 0 | 4 | 645 | [
"\n RDKit 3D\n\n 54 57 0 0 0 0 0 0 0 0999 V2000\n 5.3695 -1.0639 1.3914 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2639 -1.0004 0.5927 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1667 -1.7710 0.8539 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7371 0.9081 0.8988 S ... |
CHEMBL105060::en3_A18:R;A24:S | CHEMBL105060 | 3 | 14 | 649 | [
"\n RDKit 3D\n\n 66 68 0 0 0 0 0 0 0 0999 V2000\n -0.7912 0.4179 -3.7335 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4896 -0.1227 -2.4632 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4871 -0.7416 -2.5627 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7759 -1.2864 -3.6209 O ... |
CHEMBL109480::en0_A7:S;A10:S;A13:R;A15:R;A20:S;A25:R | CHEMBL109480 | 0 | 1 | 663 | [
"\n RDKit 3D\n\n 85 86 0 0 0 0 0 0 0 0999 V2000\n 7.5719 -0.3881 2.2153 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3557 -0.7283 2.1782 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4151 0.6256 2.0944 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6350 0.4054 0.9468 N ... |
CHEMBL109480::en2_A7:S;A10:R;A13:R;A15:R;A20:S;A25:R | CHEMBL109480 | 2 | 1 | 664 | [
"\n RDKit 3D\n\n 85 86 0 0 0 0 0 0 0 0999 V2000\n 8.7801 0.0764 1.7451 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0920 -0.2980 0.7971 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1440 0.9299 0.2805 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9580 0.2545 0.0264 N ... |
CHEMBL109480::en3_A7:R;A10:R;A13:R;A15:R;A20:S;A25:R | CHEMBL109480 | 3 | 1 | 665 | [
"\n RDKit 3D\n\n 85 86 0 0 0 0 0 0 0 0999 V2000\n 5.9775 -1.3499 2.1695 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0540 -1.1100 1.5170 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9291 -0.1436 0.2195 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6699 -0.2140 -0.3024 N ... |
CHEMBL1095284::en4_A1:S;A5:R;A23:S | CHEMBL1095284 | 4 | 5 | 666 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n -5.0042 0.5401 -2.8072 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0857 0.5837 -1.5339 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.5742 0.8565 -1.8745 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0759 0.7554 -3.0163 O ... |
CHEMBL1095930::en1_A7:S;A15:R;A29:R | CHEMBL1095930 | 1 | 3 | 671 | [
"\n RDKit 3D\n\n 57 59 0 0 0 0 0 0 0 0999 V2000\n -8.3110 -1.2197 1.8023 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3595 -1.2117 0.8025 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0332 -1.0872 1.1644 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0375 -0.9934 0.2759 C ... |
CHEMBL1095283::en3_A4:S;A5:S;A9:R;A28:R | CHEMBL1095283 | 3 | 3 | 674 | [
"\n RDKit 3D\n\n 54 57 0 0 0 0 0 0 0 0999 V2000\n -5.6077 0.0739 -1.1440 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2746 0.0327 -0.1815 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5646 1.5895 -0.4413 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9705 -1.1577 -0.6159 S ... |
CHEMBL1093059::en1_A5:R;A11:R;A13:R;A18:R;A29:R;A32:R;A34:S | CHEMBL1093059 | 1 | 1 | 677 | [
"\n RDKit 3D\n\n 77 81 0 0 0 0 0 0 0 0999 V2000\n -4.5946 2.1853 -2.0472 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7381 1.4463 -0.5289 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4760 2.7232 0.2623 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4625 0.3390 -0.5756 C ... |
CHEMBL1095283::en4_A4:R;A5:R;A9:S;A28:R | CHEMBL1095283 | 4 | 4 | 678 | [
"\n RDKit 3D\n\n 54 57 0 0 0 0 0 0 0 0999 V2000\n 1.6710 0.5136 -1.4961 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9042 -0.5470 -0.8827 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9122 -0.6642 -2.0002 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3031 -1.9583 -0.2096 S ... |
CHEMBL1093059::en4_A5:S;A11:R;A13:S;A18:R;A29:R;A32:R;A34:S | CHEMBL1093059 | 4 | 1 | 682 | [
"\n RDKit 3D\n\n 77 81 0 0 0 0 0 0 0 0999 V2000\n -5.7678 0.8058 1.5148 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1860 0.1376 0.2492 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2899 -0.3981 -0.4595 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6457 1.5342 -0.6016 C ... |
CHEMBL1095930::en2_A7:R;A15:S;A29:R | CHEMBL1095930 | 2 | 2 | 683 | [
"\n RDKit 3D\n\n 57 59 0 0 0 0 0 0 0 0999 V2000\n 8.0533 0.6565 2.4530 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1580 0.3406 1.5475 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0772 -0.0987 2.0614 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1807 -0.3566 1.2716 C ... |
CHEMBL1096882::en1_A11:S;A13:R;A20:R;A22:S | CHEMBL1096882 | 1 | 2 | 685 | [
"\n RDKit 3D\n\n 37 39 0 0 0 0 0 0 0 0999 V2000\n -5.0875 -1.4608 -2.0462 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9794 -0.9162 -1.5013 C 0 0 0 0 0 3 0 0 0 0 0 0\n -3.7345 0.4953 -2.0664 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6509 1.1879 -1.6298 C ... |
CHEMBL1095930::en4_A7:R;A15:R;A29:S | CHEMBL1095930 | 4 | 2 | 687 | [
"\n RDKit 3D\n\n 57 59 0 0 0 0 0 0 0 0999 V2000\n -4.5444 -0.0269 3.7520 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1693 -0.6175 2.7028 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4132 -0.2444 1.5649 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8601 -0.5972 0.4316 C ... |
CHEMBL1093059::en2_A5:S;A11:S;A13:R;A18:R;A29:R;A32:R;A34:S | CHEMBL1093059 | 2 | 1 | 689 | [
"\n RDKit 3D\n\n 77 81 0 0 0 0 0 0 0 0999 V2000\n 5.4831 0.8392 1.5668 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0144 1.0453 0.3018 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6438 2.6236 -0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5077 0.1831 -0.7848 C ... |
CHEMBL1093059::en0_A5:S;A11:R;A13:R;A18:R;A29:R;A32:R;A34:S | CHEMBL1093059 | 0 | 1 | 690 | [
"\n RDKit 3D\n\n 77 81 0 0 0 0 0 0 0 0999 V2000\n -4.3325 2.2358 -0.8833 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6901 0.6406 -1.2093 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5532 1.0220 -2.4508 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3916 0.1637 -0.1020 C ... |
CHEMBL1095283::en2_A4:R;A5:S;A9:R;A28:R | CHEMBL1095283 | 2 | 5 | 691 | [
"\n RDKit 3D\n\n 54 57 0 0 0 0 0 0 0 0999 V2000\n -4.9410 -0.7593 2.3410 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9534 0.0906 1.3418 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2872 0.9816 1.3648 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5294 1.5623 1.6125 S ... |
CHEMBL1095930::en3_A7:S;A15:S;A29:R | CHEMBL1095930 | 3 | 4 | 696 | [
"\n RDKit 3D\n\n 57 59 0 0 0 0 0 0 0 0999 V2000\n 8.4525 0.6677 -0.9825 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5021 -0.2885 -0.2884 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3429 0.1870 -0.8911 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3924 -0.4965 -0.5130 C ... |
CHEMBL1096882::en2_A11:R;A13:S;A20:R;A22:S | CHEMBL1096882 | 2 | 2 | 700 | [
"\n RDKit 3D\n\n 37 39 0 0 0 0 0 0 0 0999 V2000\n -6.2147 -1.1345 0.8722 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1444 -0.5508 0.5148 C 0 0 0 0 0 3 0 0 0 0 0 0\n -5.4009 0.9296 0.1856 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3534 1.6693 -0.2641 C ... |
CHEMBL1096927::en0_A6:S;A9:S | CHEMBL1096927 | 0 | 2 | 702 | [
"\n RDKit 3D\n\n 42 42 0 0 0 0 0 0 0 0999 V2000\n 4.4716 0.5518 1.7234 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1552 0.2842 0.3786 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0998 1.2454 -0.5641 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2221 -0.2132 -0.0761 C ... |
CHEMBL1093059::en3_A5:R;A11:S;A13:R;A18:R;A29:R;A32:R;A34:S | CHEMBL1093059 | 3 | 1 | 704 | [
"\n RDKit 3D\n\n 77 81 0 0 0 0 0 0 0 0999 V2000\n 5.0589 -0.1556 2.1383 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0088 0.5652 1.0237 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8717 2.0413 1.2766 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6551 0.0513 -0.2477 C ... |
CHEMBL1096927::en3_A6:R;A9:R | CHEMBL1096927 | 3 | 3 | 705 | [
"\n RDKit 3D\n\n 42 42 0 0 0 0 0 0 0 0999 V2000\n -4.8139 0.8679 -0.5100 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2633 -0.6502 -0.9608 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1946 -1.1164 -1.8855 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9740 -1.0143 -0.6595 C ... |
CHEMBL1096927::en1_A6:R;A9:S | CHEMBL1096927 | 1 | 2 | 708 | [
"\n RDKit 3D\n\n 42 42 0 0 0 0 0 0 0 0999 V2000\n -4.8376 1.0324 -0.6408 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4367 -0.4527 0.1784 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5851 -1.1456 0.3857 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1104 -0.5920 0.5988 C ... |
CHEMBL1096927::en2_A6:S;A9:R | CHEMBL1096927 | 2 | 2 | 710 | [
"\n RDKit 3D\n\n 42 42 0 0 0 0 0 0 0 0999 V2000\n 4.2651 0.6484 -1.2300 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8491 -0.5574 -0.1326 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7921 -0.5391 1.0323 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8241 -1.0574 -0.2392 C ... |
CHEMBL1095097::en4_A4:R;A12:S;A14:R;A16:R;A18:R;A20:R;A23:S;A29:R | CHEMBL1095097 | 4 | 1 | 712 | [
"\n RDKit 3D\n\n 60 65 0 0 0 0 0 0 0 0999 V2000\n -0.6048 2.2536 3.6234 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9212 1.3533 2.5618 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0398 2.3015 1.4551 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9569 3.4741 1.4624 O ... |
CHEMBL109831::en1_A6:R;A9:R | CHEMBL109831 | 1 | 2 | 713 | [
"\n RDKit 3D\n\n 26 27 0 0 0 0 0 0 0 0999 V2000\n 4.5841 0.1178 0.4057 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3625 0.0386 0.2447 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9631 1.3335 -0.3749 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7583 1.4901 -0.7065 C ... |
CHEMBL1095097::en2_A4:R;A12:R;A14:S;A16:R;A18:R;A20:R;A23:S;A29:R | CHEMBL1095097 | 2 | 1 | 715 | [
"\n RDKit 3D\n\n 60 65 0 0 0 0 0 0 0 0999 V2000\n -0.5646 4.0894 0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3427 2.6988 -0.5325 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4319 2.4030 -1.0430 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4405 2.7962 -0.7901 O ... |
CHEMBL109831::en2_A6:S;A9:S | CHEMBL109831 | 2 | 2 | 716 | [
"\n RDKit 3D\n\n 26 27 0 0 0 0 0 0 0 0999 V2000\n 4.5368 -0.6709 0.3805 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3301 -0.7504 0.1549 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8690 -1.3551 -0.7556 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6686 -1.3608 -1.1559 C ... |
CHEMBL1095097::en1_A4:S;A12:S;A14:S;A16:R;A18:R;A20:R;A23:S;A29:R | CHEMBL1095097 | 1 | 1 | 718 | [
"\n RDKit 3D\n\n 60 65 0 0 0 0 0 0 0 0999 V2000\n -2.3128 5.0914 -0.3973 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0387 3.5376 0.0950 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5089 2.9217 -0.8175 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2292 3.1741 -1.9732 O ... |
CHEMBL1096882::en0_A11:R;A13:R;A20:R;A22:S | CHEMBL1096882 | 0 | 2 | 719 | [
"\n RDKit 3D\n\n 37 39 0 0 0 0 0 0 0 0999 V2000\n -3.6268 2.9727 -0.7065 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6298 1.8189 -0.8062 C 0 0 0 0 0 3 0 0 0 0 0 0\n -1.9641 1.9963 -1.9886 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9822 1.0317 -2.1618 C ... |
CHEMBL1095097::en3_A4:S;A12:R;A14:S;A16:R;A18:R;A20:R;A23:S;A29:R | CHEMBL1095097 | 3 | 1 | 721 | [
"\n RDKit 3D\n\n 60 65 0 0 0 0 0 0 0 0999 V2000\n -4.5176 3.2727 -0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1809 2.5508 0.5082 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1994 2.5734 -0.3887 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2336 2.6821 -1.5771 O ... |
CHEMBL110458::en1_A2:R;A5:S;A7:S;A9:R | CHEMBL110458 | 1 | 1 | 722 | [
"\n RDKit 3D\n\n 24 24 0 0 0 0 0 0 0 0999 V2000\n -2.5948 -1.2994 1.7062 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2445 -0.9366 0.5408 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8940 0.0441 0.5954 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.2862 -0.8407 1.0550 N ... |
CHEMBL109831::en0_A6:S;A9:R | CHEMBL109831 | 0 | 2 | 723 | [
"\n RDKit 3D\n\n 26 27 0 0 0 0 0 0 0 0999 V2000\n 3.9279 -1.6925 -0.1155 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9190 -1.1248 0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9071 -1.3622 0.7118 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8445 -0.7090 0.8501 C ... |
CHEMBL1096882::en4_A11:R;A13:R;A20:S;A22:S | CHEMBL1096882 | 4 | 2 | 725 | [
"\n RDKit 3D\n\n 37 39 0 0 0 0 0 0 0 0999 V2000\n -4.9791 2.1756 -1.0953 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3133 1.1099 -0.1498 C 0 0 0 0 0 3 0 0 0 0 0 0\n -5.0404 0.7383 0.7769 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3854 -0.1366 1.6122 C ... |
CHEMBL109831::en3_A6:R;A9:S | CHEMBL109831 | 3 | 2 | 727 | [
"\n RDKit 3D\n\n 26 27 0 0 0 0 0 0 0 0999 V2000\n -4.6623 0.1914 -0.9363 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3420 -0.0610 -0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1690 0.4084 0.9753 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8943 0.3349 1.5951 C ... |
CHEMBL1096882::en3_A11:S;A13:S;A20:R;A22:S | CHEMBL1096882 | 3 | 2 | 729 | [
"\n RDKit 3D\n\n 37 39 0 0 0 0 0 0 0 0999 V2000\n 5.6047 0.8744 1.2177 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8768 0.1620 0.3928 C 0 0 0 0 0 3 0 0 0 0 0 0\n 5.4321 -0.0559 -0.7606 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7113 -0.5953 -1.6768 C ... |
CHEMBL1097615::en2_A6:R;A8:S;A11:R;A13:S | CHEMBL1097615 | 2 | 1 | 731 | [
"\n RDKit 3D\n\n 34 35 0 0 0 0 0 0 0 0999 V2000\n 4.3199 0.6562 3.2024 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6565 0.0899 2.1312 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0434 0.0155 1.1520 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4219 -0.4052 -0.0125 C ... |
CHEMBL1097615::en3_A6:S;A8:S;A11:R;A13:S | CHEMBL1097615 | 3 | 1 | 732 | [
"\n RDKit 3D\n\n 34 35 0 0 0 0 0 0 0 0999 V2000\n 4.4966 2.0407 1.8125 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7255 0.9142 1.2219 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0271 0.3703 0.6354 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2805 -0.5731 -0.0632 C ... |
CHEMBL1097615::en0_A6:R;A8:R;A11:R;A13:S | CHEMBL1097615 | 0 | 1 | 733 | [
"\n RDKit 3D\n\n 34 35 0 0 0 0 0 0 0 0999 V2000\n 4.0780 2.6056 -1.7768 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4039 1.4021 -0.9735 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7944 0.7822 -0.3970 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1666 -0.2457 0.3102 C ... |
CHEMBL110458::en0_A2:S;A5:S;A7:S;A9:R | CHEMBL110458 | 0 | 1 | 734 | [
"\n RDKit 3D\n\n 24 24 0 0 0 0 0 0 0 0999 V2000\n 2.9998 -0.4342 0.3676 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2248 0.4584 0.3105 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1274 0.4227 -0.7164 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.2468 1.4780 -0.7618 N ... |
CHEMBL1084173::en2_A1:S;A11:R;A12:R;A13:R;A14:R;A22:S;A26:R;A27:S;A28:S;A45:S | CHEMBL1084173 | 2 | 19 | 735 | [
"\n RDKit 3D\n\n 94100 0 0 0 0 0 0 0 0999 V2000\n -0.1896 -2.3015 -3.1780 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0578 -0.4211 -2.2203 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.8450 -1.3208 -3.3204 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7980 0.6245 -0.9935 C ... |
CHEMBL111659::en0_A7:S | CHEMBL111659 | 0 | 1 | 754 | [
"\n RDKit 3D\n\n 28 29 0 0 0 0 0 0 0 0999 V2000\n 4.1379 -0.6844 -2.3081 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4936 -0.8259 -1.2535 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6634 -0.5515 -0.1376 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2364 -0.7996 1.1529 C ... |
CHEMBL111659::en1_A7:R | CHEMBL111659 | 1 | 1 | 755 | [
"\n RDKit 3D\n\n 28 29 0 0 0 0 0 0 0 0999 V2000\n 4.0541 1.6950 1.8128 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4698 0.8153 1.1929 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7349 0.2273 0.3125 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4320 -0.7821 -0.4858 C ... |
CHEMBL1097615::en4_A6:R;A8:R;A11:S;A13:S | CHEMBL1097615 | 4 | 1 | 756 | [
"\n RDKit 3D\n\n 34 35 0 0 0 0 0 0 0 0999 V2000\n 6.3579 0.0624 -0.5066 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0518 -0.4368 -0.1915 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9155 -0.4648 -0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6437 -0.8347 0.1735 C ... |
CHEMBL110458::en4_A2:S;A5:S;A7:R;A9:R | CHEMBL110458 | 4 | 1 | 757 | [
"\n RDKit 3D\n\n 24 24 0 0 0 0 0 0 0 0999 V2000\n 2.4203 -0.5111 -1.0096 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3158 -0.2553 0.4173 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8526 0.0175 0.7238 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.3508 -1.2972 0.3586 N ... |
CHEMBL1097615::en1_A6:S;A8:R;A11:R;A13:S | CHEMBL1097615 | 1 | 1 | 758 | [
"\n RDKit 3D\n\n 34 35 0 0 0 0 0 0 0 0999 V2000\n 5.9517 -1.8833 -1.3188 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8629 -1.3973 -0.7355 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9010 -0.6212 -0.3512 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8735 0.0613 0.1341 C ... |
CHEMBL1097999::en2_A13:S;A15:R;A21:S;A23:S | CHEMBL1097999 | 2 | 1 | 759 | [
"\n RDKit 3D\n\n 55 56 0 0 0 0 0 0 0 0999 V2000\n 6.7134 -0.1854 -0.2166 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1656 0.1295 1.1827 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0085 1.1352 0.9505 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8823 0.5889 0.5632 C ... |
CHEMBL110458::en2_A2:S;A5:R;A7:S;A9:R | CHEMBL110458 | 2 | 1 | 760 | [
"\n RDKit 3D\n\n 24 24 0 0 0 0 0 0 0 0999 V2000\n 3.2525 0.3848 0.0007 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3858 -0.6222 -0.5283 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0609 -0.3943 0.1973 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.2777 -1.4538 -0.3533 N ... |
CHEMBL110458::en3_A2:R;A5:R;A7:S;A9:R | CHEMBL110458 | 3 | 1 | 761 | [
"\n RDKit 3D\n\n 24 24 0 0 0 0 0 0 0 0999 V2000\n 2.6768 -0.6705 -1.2471 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0150 -0.5890 0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9771 0.6603 -0.3695 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.0960 0.1369 -1.3432 N ... |
CHEMBL1097999::en1_A13:R;A15:S;A21:S;A23:S | CHEMBL1097999 | 1 | 1 | 762 | [
"\n RDKit 3D\n\n 55 56 0 0 0 0 0 0 0 0999 V2000\n 6.6515 -0.9681 -0.4401 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3560 0.0582 -1.1702 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1936 0.9326 -0.6940 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0221 0.3651 -0.7985 C ... |
CHEMBL11298::en0_A1:R | CHEMBL11298 | 0 | 1 | 763 | [
"\n RDKit 3D\n\n 14 13 0 0 0 0 0 0 0 0999 V2000\n -0.6837 1.5812 0.0406 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1612 0.0733 -0.2879 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.9525 -0.8072 0.4142 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2426 -0.5858 0.4001 O ... |
CHEMBL11298::en1_A1:S | CHEMBL11298 | 1 | 1 | 764 | [
"\n RDKit 3D\n\n 14 13 0 0 0 0 0 0 0 0999 V2000\n -0.5236 1.5818 0.2500 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0322 0.0234 0.4913 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.9097 -0.8398 -0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0046 -0.9937 0.6590 O ... |
CHEMBL1097999::en3_A13:R;A15:R;A21:S;A23:S | CHEMBL1097999 | 3 | 1 | 765 | [
"\n RDKit 3D\n\n 55 56 0 0 0 0 0 0 0 0999 V2000\n 6.4447 0.9567 -1.3556 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4125 -0.1507 -0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2606 -0.7604 -0.0422 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0743 -0.3380 0.1882 C ... |
CHEMBL1129::en0_A6:S;A8:S;A10:S | CHEMBL1129 | 0 | 1 | 766 | [
"\n RDKit 3D\n\n 31 32 0 0 0 0 0 0 0 0999 V2000\n -4.6426 0.2288 1.1215 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4562 -0.2218 0.8095 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7791 -1.1909 1.1588 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4646 -1.6868 0.7682 C ... |
CHEMBL1084173::en3_A8:R;A9:R;A12:S;A13:R;A14:S;A21:S;A22:R;A24:R;A45:R | CHEMBL1084173 | 3 | 7 | 767 | [
"\n RDKit 3D\n\n 94101 0 0 0 0 0 0 0 0999 V2000\n 1.4767 -0.7320 -0.8294 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4525 -1.0801 0.1418 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1415 -2.0880 -0.2016 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3673 0.2924 -0.0588 C ... |
CHEMBL1097999::en4_A13:S;A15:S;A21:R;A23:S | CHEMBL1097999 | 4 | 1 | 774 | [
"\n RDKit 3D\n\n 55 56 0 0 0 0 0 0 0 0999 V2000\n 7.0338 -1.3242 1.6265 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0899 -0.4531 1.4018 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8545 -0.8541 1.0752 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8140 -0.1997 0.7287 C ... |
CHEMBL1097999::en0_A13:S;A15:S;A21:S;A23:S | CHEMBL1097999 | 0 | 1 | 775 | [
"\n RDKit 3D\n\n 55 56 0 0 0 0 0 0 0 0999 V2000\n 6.9109 -1.1259 -0.9552 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8561 -0.3686 -0.5362 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6798 -0.9003 -0.2772 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5720 -0.3673 0.0798 C ... |
CHEMBL113051::en1_A2:S | CHEMBL113051 | 1 | 1 | 776 | [
"\n RDKit 3D\n\n 58 62 0 0 0 0 0 0 0 0999 V2000\n 7.2458 1.9528 -0.2249 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8736 1.4195 0.1577 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5786 0.1438 -0.1326 C 0 0 1 0 0 0 0 0 0 0 0 0\n 5.9399 -0.1933 -1.4759 O ... |
CHEMBL113178::en1_A4:R | CHEMBL113178 | 1 | 2 | 777 | [
"\n RDKit 3D\n\n 20 19 0 0 0 0 0 0 0 0999 V2000\n 2.7979 -0.7346 0.3902 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2157 -1.9089 0.1956 Se 0 0 0 0 0 2 0 0 0 0 0 0\n 0.4665 -0.4563 -1.1316 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0237 0.7832 -0.5432 C ... |
CHEMBL113178::en0_A4:S | CHEMBL113178 | 0 | 1 | 779 | [
"\n RDKit 3D\n\n 20 19 0 0 0 0 0 0 0 0999 V2000\n 3.3432 0.0865 -0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4310 -1.5914 -0.7573 Se 0 0 0 0 0 2 0 0 0 0 0 0\n 0.8030 -1.1797 0.2802 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0648 -0.0181 -0.1584 C ... |
CHEMBL110691::en3_A4:S;A10:S;A11:R;A21:R;A23:R;A26:S | CHEMBL110691 | 3 | 1 | 780 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n -5.6403 1.2920 0.2331 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1378 0.7091 0.6850 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4096 1.4694 1.4724 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6478 -0.1765 -0.0707 O ... |
CHEMBL1129::en1_A6:R;A8:S;A10:S | CHEMBL1129 | 1 | 1 | 781 | [
"\n RDKit 3D\n\n 31 32 0 0 0 0 0 0 0 0999 V2000\n 4.1348 2.1032 0.2553 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2348 1.2267 0.2718 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0626 1.8304 0.8575 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9344 1.1540 0.8558 C ... |
CHEMBL1129::en2_A6:S;A8:R;A10:S | CHEMBL1129 | 2 | 1 | 782 | [
"\n RDKit 3D\n\n 31 32 0 0 0 0 0 0 0 0999 V2000\n 4.7134 0.0521 -0.8248 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5987 -0.1544 -0.7087 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8985 0.0403 -1.9040 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6276 -0.0436 -2.0876 C ... |
CHEMBL1129::en3_A6:R;A8:R;A10:S | CHEMBL1129 | 3 | 1 | 783 | [
"\n RDKit 3D\n\n 31 32 0 0 0 0 0 0 0 0999 V2000\n -4.4911 -1.4084 -1.1247 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3971 -1.1107 -0.5918 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1824 -1.6224 -0.5069 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8711 -1.2682 -0.0475 C ... |
CHEMBL1129::en4_A6:S;A8:S;A10:R | CHEMBL1129 | 4 | 1 | 784 | [
"\n RDKit 3D\n\n 31 32 0 0 0 0 0 0 0 0999 V2000\n 4.4381 1.2264 1.1726 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3711 0.7574 1.0838 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4177 1.3048 2.0131 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1526 1.0510 1.9532 C ... |
CHEMBL113051::en0_A2:R | CHEMBL113051 | 0 | 1 | 785 | [
"\n RDKit 3D\n\n 58 62 0 0 0 0 0 0 0 0999 V2000\n -6.3742 -1.4832 1.1226 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2981 -1.1678 -0.2108 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8414 0.5172 -0.3392 C 0 0 2 0 0 0 0 0 0 0 0 0\n -6.2622 1.2726 0.7260 O ... |
CHEMBL113051::en3_A2:S | CHEMBL113051 | 3 | 1 | 786 | [
"\n RDKit 3D\n\n 58 62 0 0 0 0 0 0 0 0999 V2000\n 4.2854 3.0772 2.1369 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1008 1.5389 2.2528 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1995 1.0894 0.8682 C 0 0 1 0 0 0 0 0 0 0 0 0\n 5.6164 1.9855 -0.1566 O ... |
CHEMBL113051::en2_A2:R | CHEMBL113051 | 2 | 1 | 787 | [
"\n RDKit 3D\n\n 58 62 0 0 0 0 0 0 0 0999 V2000\n 6.8804 -0.8491 -1.7169 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5737 -1.1160 -1.0027 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3177 0.2992 -0.0608 C 0 0 2 0 0 0 0 0 0 0 0 0\n 5.4850 1.4693 -0.7790 O ... |
CHEMBL110691::en1_A4:S;A10:R;A11:R;A21:R;A23:R;A26:S | CHEMBL110691 | 1 | 1 | 788 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n -5.8975 -0.6440 1.7013 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9946 -0.3354 0.6434 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4509 0.3843 -0.3654 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5928 -0.3465 0.8282 O ... |
CHEMBL1130::en0_A1:S;A3:S;A13:R;A15:S | CHEMBL1130 | 0 | 1 | 789 | [
"\n RDKit 3D\n\n 28 29 0 0 0 0 0 0 0 0999 V2000\n -1.9350 1.5190 -0.7306 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0191 0.8671 0.8187 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.7236 0.9283 1.4963 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1365 -0.3918 1.3018 C ... |
CHEMBL1130::en2_A1:S;A3:R;A13:R;A15:S | CHEMBL1130 | 2 | 1 | 790 | [
"\n RDKit 3D\n\n 28 29 0 0 0 0 0 0 0 0999 V2000\n -3.3372 -0.2517 -1.0934 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2014 0.6395 -0.7893 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.8704 0.4200 -1.2149 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2330 -0.3511 -0.1648 C ... |
CHEMBL1090488::en4_A1:R;A6:S;A14:R;A24:S;A26:S | CHEMBL1090488 | 4 | 3 | 791 | [
"\n RDKit 3D\n\n 70 73 0 0 0 0 0 0 0 0999 V2000\n 3.0275 2.0497 1.5292 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6577 1.4801 0.2247 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.2449 1.1915 0.2443 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8499 0.8145 -1.0846 N ... |
CHEMBL1130::en1_A1:R;A3:S;A13:R;A15:S | CHEMBL1130 | 1 | 2 | 794 | [
"\n RDKit 3D\n\n 28 29 0 0 0 0 0 0 0 0999 V2000\n -3.2910 1.1616 -1.5517 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9901 0.1152 -1.0927 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.8066 1.1804 -1.0168 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0257 0.9777 0.1589 C ... |
CHEMBL110691::en0_A4:R;A10:R;A11:R;A21:R;A23:R;A26:S | CHEMBL110691 | 0 | 1 | 796 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n 3.4606 2.8028 1.1624 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7943 1.2384 0.6840 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8552 1.0642 0.2098 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7852 0.6913 0.7297 O ... |
CHEMBL1130::en3_A1:R;A3:R;A13:R;A15:S | CHEMBL1130 | 3 | 1 | 797 | [
"\n RDKit 3D\n\n 28 29 0 0 0 0 0 0 0 0999 V2000\n -3.0177 -1.6601 -0.1953 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3407 -0.6703 0.6528 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.9704 -0.7946 1.0544 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0208 0.2256 0.8573 C ... |
CHEMBL110691::en4_A4:R;A10:R;A11:S;A21:R;A23:R;A26:S | CHEMBL110691 | 4 | 1 | 798 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n 3.9986 -2.9303 1.6171 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5680 -2.1459 0.7048 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7987 -1.9847 -0.4709 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8640 -1.0589 1.3043 O ... |
CHEMBL1130::en4_A1:S;A3:S;A13:S;A15:S | CHEMBL1130 | 4 | 2 | 799 | [
"\n RDKit 3D\n\n 28 29 0 0 0 0 0 0 0 0999 V2000\n -2.4074 1.6729 0.4667 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2281 -0.0189 0.8778 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.8869 -0.1769 1.3033 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1319 -0.9794 0.3281 C ... |
CHEMBL1096885::en2_A10:S;A21:S;A23:S;A25:S;A33:S;A35:S | CHEMBL1096885 | 2 | 2 | 801 | [
"\n RDKit 3D\n\n 87 91 0 0 0 0 0 0 0 0999 V2000\n 10.4852 0.3463 -1.0637 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7749 -0.3412 0.2426 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3489 -0.4014 -0.1326 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6271 -0.9052 1.0730 C ... |
CHEMBL110691::en2_A4:R;A10:S;A11:R;A21:R;A23:R;A26:S | CHEMBL110691 | 2 | 1 | 803 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n -4.2855 -1.0300 2.7878 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2221 -0.7486 1.4675 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2110 -0.4583 0.7835 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9170 -0.2183 1.0255 O ... |
CHEMBL110739::en0_A1:S;A3:S;A5:R;A6:R;A15:R;A17:S;A20:S | CHEMBL110739 | 0 | 1 | 804 | [
"\n RDKit 3D\n\n 55 58 0 0 0 0 0 0 0 0999 V2000\n 2.0171 0.6585 0.8553 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6776 -0.1070 -0.3964 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.0493 1.2046 -1.2533 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4043 1.0419 -1.3240 C ... |
CHEMBL1096885::en4_A10:S;A21:R;A23:R;A25:S;A33:S;A35:S | CHEMBL1096885 | 4 | 3 | 805 | [
"\n RDKit 3D\n\n 87 91 0 0 0 0 0 0 0 0999 V2000\n 9.5239 -0.7550 0.3524 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4922 0.0049 0.8469 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1599 -0.1833 0.2802 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2052 -0.2061 -1.2573 C ... |
CHEMBL110739::en1_A1:R;A3:S;A5:R;A6:R;A15:R;A17:S;A20:S | CHEMBL110739 | 1 | 1 | 808 | [
"\n RDKit 3D\n\n 55 58 0 0 0 0 0 0 0 0999 V2000\n -1.9497 -2.1829 0.1981 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9506 -0.8592 0.2107 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.3516 0.0201 1.4602 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2562 -0.1165 1.5484 C ... |
CHEMBL1096885::en1_A10:R;A21:R;A23:S;A25:S;A33:S;A35:S | CHEMBL1096885 | 1 | 2 | 809 | [
"\n RDKit 3D\n\n 87 91 0 0 0 0 0 0 0 0999 V2000\n 7.6562 2.8457 1.3343 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9221 1.8140 2.4148 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3856 0.5655 2.4666 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3533 -0.1961 1.1156 C ... |
CHEMBL113313::en0_A9:S;A27:S | CHEMBL113313 | 0 | 5 | 811 | [
"\n RDKit 3D\n\n 72 75 0 0 0 0 0 0 0 0999 V2000\n 4.6162 -2.2496 2.8237 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6875 -1.6170 2.3482 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7075 -0.0493 2.5709 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8411 0.4322 1.8899 C ... |
CHEMBL1096885::en0_A10:S;A21:R;A23:S;A25:S;A33:S;A35:S | CHEMBL1096885 | 0 | 3 | 816 | [
"\n RDKit 3D\n\n 87 91 0 0 0 0 0 0 0 0999 V2000\n 8.6889 -0.8932 0.7916 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5846 -2.0130 0.6683 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2956 -1.2053 1.1596 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3639 -1.0413 2.6785 C ... |
CHEMBL1117::en2_A3:S;A14:S;A16:S;A18:S;A20:S;A22:S | CHEMBL1117 | 2 | 2 | 819 | [
"\n RDKit 3D\n\n 63 67 0 0 0 0 0 0 0 0999 V2000\n -0.3899 -4.3909 -4.5536 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6514 -4.2151 -3.0411 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5139 -4.5066 -2.4143 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3092 -2.8949 -2.4484 C ... |
CHEMBL1117::en1_A3:R;A14:R;A16:S;A18:S;A20:S;A22:S | CHEMBL1117 | 1 | 1 | 821 | [
"\n RDKit 3D\n\n 63 67 0 0 0 0 0 0 0 0999 V2000\n -0.5931 5.3582 -0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8453 4.0283 -0.9643 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5554 4.3740 -1.9140 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1389 2.8199 -0.6764 C ... |
CHEMBL1090488::en0_A1:R;A6:S;A14:S;A24:S;A26:S | CHEMBL1090488 | 0 | 2 | 822 | [
"\n RDKit 3D\n\n 70 73 0 0 0 0 0 0 0 0999 V2000\n 2.1872 0.0740 -1.7664 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4217 -1.0657 -0.4696 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.0742 -1.1863 0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5956 -0.0757 0.7774 N ... |
CHEMBL110739::en3_A1:R;A3:R;A5:R;A6:R;A15:R;A17:S;A20:S | CHEMBL110739 | 3 | 1 | 824 | [
"\n RDKit 3D\n\n 55 58 0 0 0 0 0 0 0 0999 V2000\n 2.4014 1.5760 -1.6214 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8712 0.2611 -0.6616 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.4432 1.1057 0.6608 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0473 1.4737 0.6527 C ... |
CHEMBL1117::en0_A3:S;A14:R;A16:S;A18:S;A20:S;A22:S | CHEMBL1117 | 0 | 1 | 825 | [
"\n RDKit 3D\n\n 63 67 0 0 0 0 0 0 0 0999 V2000\n -0.1501 -5.5790 -1.1485 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6596 -4.4668 -0.8963 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7960 -4.0528 -1.3319 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0107 -3.1755 -0.1796 C ... |
CHEMBL110739::en4_A1:S;A3:S;A5:S;A6:R;A15:R;A17:S;A20:S | CHEMBL110739 | 4 | 1 | 826 | [
"\n RDKit 3D\n\n 55 58 0 0 0 0 0 0 0 0999 V2000\n 2.1134 1.2020 0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7702 -0.4096 -0.2061 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.1639 -0.2234 -1.6001 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1528 0.3874 -1.6051 C ... |
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