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 |
|---|---|---|---|---|---|
CHEMBL2364638::en0_A1:R;A2:S;A10:S;A21:R | CHEMBL2364638 | 0 | 5 | 24,372 | [
"\n RDKit 3D\n\n 66 71 0 0 0 0 0 0 0 0999 V2000\n -4.4189 -2.5526 -0.9392 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5977 -1.8801 0.3970 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.8727 -0.2869 0.2681 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.3190 0.3886 -0.9461 C ... |
CHEMBL2364638::en1_A1:S;A2:S;A10:S;A21:R | CHEMBL2364638 | 1 | 4 | 24,377 | [
"\n RDKit 3D\n\n 66 71 0 0 0 0 0 0 0 0999 V2000\n -4.7267 1.5899 -1.3249 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8412 0.1545 -0.8371 C 0 0 1 0 0 0 0 0 0 0 0 0\n -4.2674 -0.2512 0.4653 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.3458 0.7410 1.5365 C ... |
CHEMBL2304044::en1_A3:R;A7:S;A9:S;A11:R;A13:S;A15:R;A18:R;A20:S;A22:S;A24:S;A26:R;A28:S;A30:R;A33:S;A35:R;A37:R | CHEMBL2304044 | 1 | 3 | 24,381 | [
"\n RDKit 3D\n\n 84 86 0 0 0 0 0 0 0 0999 V2000\n -7.0519 4.7514 1.5535 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2999 3.2596 1.5996 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7662 3.6763 1.4257 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9251 2.3108 1.4361 C ... |
CHEMBL236297::en2_A2:R;A6:R;A51:S;A53:S;A55:S;A57:S;A59:R;A61:R;A66:R | CHEMBL236297 | 2 | 1 | 24,384 | [
"\n RDKit 3D\n\n132138 0 0 0 0 0 0 0 0999 V2000\n -6.3744 -4.6882 1.7011 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7388 -3.5947 1.7066 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8416 -3.2071 0.5934 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.3741 -3.7777 0.8625 C ... |
CHEMBL2364639::en4_A10:S;A12:S;A16:S;A21:R | CHEMBL2364639 | 4 | 1 | 24,385 | [
"\n RDKit 3D\n\n 68 70 0 0 0 0 0 0 0 0999 V2000\n 6.1981 -3.2772 -1.5848 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8063 -3.1080 -0.2125 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8092 -1.9972 -0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2638 -1.4605 -1.2425 C ... |
CHEMBL236593::en2_A3:R;A6:S | CHEMBL236593 | 2 | 4 | 24,386 | [
"\n RDKit 3D\n\n 67 71 0 0 0 0 0 0 0 0999 V2000\n -0.1059 1.1012 1.8806 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3713 0.0224 1.2392 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4773 -0.5241 0.4871 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7341 -0.0522 0.2942 C ... |
CHEMBL2364612::en3_A8:S;A9:R;A12:S;A22:R;A25:S | CHEMBL2364612 | 3 | 13 | 24,390 | [
"\n RDKit 3D\n\n 77 78 0 0 0 0 0 0 0 0999 V2000\n 6.0386 0.8405 0.2223 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2170 -0.5372 0.5437 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2720 -1.1492 1.3404 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0089 -1.3114 0.6121 C ... |
CHEMBL236593::en0_A3:R;A6:R | CHEMBL236593 | 0 | 6 | 24,403 | [
"\n RDKit 3D\n\n 67 71 0 0 0 0 0 0 0 0999 V2000\n 0.0533 -1.2292 -1.7196 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4989 -1.3387 -0.4538 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2847 -0.5695 0.5091 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5912 -0.3916 0.1626 C ... |
CHEMBL2364605::en0_A3:R;A12:R | CHEMBL2364605 | 0 | 1 | 24,409 | [
"\n RDKit 3D\n\n 55 59 0 0 0 0 0 0 0 0999 V2000\n -3.3118 2.4539 0.5947 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3351 1.2133 1.1769 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8026 0.9838 2.4615 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9350 0.3019 0.2001 C ... |
CHEMBL2368199::en2_A24:S;A26:R | CHEMBL2368199 | 2 | 2 | 24,410 | [
"\n RDKit 3D\n\n 58 61 0 0 0 0 0 0 0 0999 V2000\n 0.0110 -3.0667 -1.7081 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4837 -1.9271 -2.0762 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4895 -1.9526 -3.1788 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9821 -1.0363 -0.9022 C ... |
CHEMBL236593::en1_A3:S;A6:R | CHEMBL236593 | 1 | 6 | 24,412 | [
"\n RDKit 3D\n\n 67 71 0 0 0 0 0 0 0 0999 V2000\n 0.1339 2.1396 -0.4935 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6194 0.8394 -0.7281 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2242 0.0206 -0.9661 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5076 0.1226 -0.5234 C ... |
CHEMBL236593::en3_A3:S;A6:S | CHEMBL236593 | 3 | 7 | 24,418 | [
"\n RDKit 3D\n\n 67 71 0 0 0 0 0 0 0 0999 V2000\n 0.5990 1.1706 2.3597 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5508 0.8080 1.2678 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5807 0.4988 0.7469 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4399 -0.1917 1.6345 C ... |
CHEMBL2368199::en3_A24:R;A26:R | CHEMBL2368199 | 3 | 2 | 24,425 | [
"\n RDKit 3D\n\n 58 61 0 0 0 0 0 0 0 0999 V2000\n 1.3963 -0.1612 -3.9860 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6231 -1.1620 -2.9036 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8011 -2.4427 -3.1723 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1612 -0.6532 -1.5001 C ... |
CHEMBL237500::en0_A10:S | CHEMBL237500 | 0 | 3 | 24,427 | [
"\n RDKit 3D\n\n 63 67 0 0 0 0 0 0 0 0999 V2000\n -1.8935 -4.0739 2.0292 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7579 -3.3582 1.0145 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6838 -2.4070 0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5337 -1.4968 -1.0392 C ... |
CHEMBL2368199::en0_A24:S;A26:S | CHEMBL2368199 | 0 | 2 | 24,430 | [
"\n RDKit 3D\n\n 58 61 0 0 0 0 0 0 0 0999 V2000\n -0.7428 -3.6190 -0.4032 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0382 -2.4557 -0.6047 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2391 -2.0887 -2.1144 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8215 -1.1461 -0.1590 C ... |
CHEMBL2368199::en4_A24:S;A26:S | CHEMBL2368199 | 4 | 3 | 24,432 | [
"\n RDKit 3D\n\n 58 61 0 0 0 0 0 0 0 0999 V2000\n 0.2820 -3.2317 0.9042 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0383 -2.2574 1.9320 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7857 -2.5153 3.1054 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6083 -1.0168 1.1658 C ... |
CHEMBL2304044::en4_A3:R;A7:S;A9:S;A11:R;A13:R;A15:R;A18:R;A20:S;A22:S;A24:R;A26:S;A28:R;A30:S;A33:S;A35:R;A37:R | CHEMBL2304044 | 4 | 3 | 24,435 | [
"\n RDKit 3D\n\n 84 86 0 0 0 0 0 0 0 0999 V2000\n -3.7997 6.2406 0.7271 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6516 4.9461 0.9912 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9116 3.8256 0.7726 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5410 3.4962 -0.7109 C ... |
CHEMBL237500::en1_A10:R | CHEMBL237500 | 1 | 3 | 24,438 | [
"\n RDKit 3D\n\n 63 67 0 0 0 0 0 0 0 0999 V2000\n -4.6905 4.6187 0.3898 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7140 3.5164 -0.1981 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9573 3.0021 -0.8155 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9632 2.0554 -1.4986 C ... |
CHEMBL2368199::en1_A24:R;A26:S | CHEMBL2368199 | 1 | 2 | 24,441 | [
"\n RDKit 3D\n\n 58 61 0 0 0 0 0 0 0 0999 V2000\n -0.2328 -2.7555 2.1446 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1295 -2.1275 2.4160 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1387 -1.0874 3.7009 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5425 -1.0851 1.2028 C ... |
CHEMBL2367736::en2_A15:S;A17:R;A23:R;A25:R;A36:S | CHEMBL2367736 | 2 | 12 | 24,443 | [
"\n RDKit 3D\n\n 93 96 0 0 0 0 0 0 0 0999 V2000\n 13.4876 1.4602 -0.1761 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5205 0.1925 -0.3272 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5106 0.8816 -1.3556 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6004 -0.2446 -1.7538 C ... |
CHEMBL236297::en0_A2:R;A6:S;A51:S;A53:S;A55:R;A57:S;A59:R;A61:R;A66:S | CHEMBL236297 | 0 | 1 | 24,455 | [
"\n RDKit 3D\n\n132138 0 0 0 0 0 0 0 0999 V2000\n -3.6905 5.8078 0.4055 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9652 4.3711 0.3404 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5210 3.5355 1.0731 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.9591 3.4233 2.4953 C ... |
CHEMBL2375142::en2_A9:S;A13:S;A26:S | CHEMBL2375142 | 2 | 6 | 24,456 | [
"\n RDKit 3D\n\n 49 51 0 0 0 0 0 0 0 0999 V2000\n -6.6973 -2.0298 -0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4337 -1.3958 0.4776 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0622 -0.0278 -0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6955 0.5327 -1.2887 C ... |
CHEMBL236297::en3_A2:R;A6:R;A51:R;A53:R;A55:S;A57:R;A59:S;A61:S;A66:R | CHEMBL236297 | 3 | 1 | 24,462 | [
"\n RDKit 3D\n\n132138 0 0 0 0 0 0 0 0999 V2000\n -5.3448 -4.7552 2.4480 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5074 -3.8999 3.1006 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4986 -3.1594 2.2060 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.2546 -4.1519 2.0893 C ... |
CHEMBL2375142::en0_A9:S;A13:R;A26:S | CHEMBL2375142 | 0 | 4 | 24,463 | [
"\n RDKit 3D\n\n 49 51 0 0 0 0 0 0 0 0999 V2000\n -6.1672 0.6996 -2.3778 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0189 0.1088 -1.2995 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2003 0.2679 0.0394 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4016 0.5412 0.7142 C ... |
CHEMBL2375142::en4_A9:S;A13:R;A26:R | CHEMBL2375142 | 4 | 4 | 24,467 | [
"\n RDKit 3D\n\n 49 51 0 0 0 0 0 0 0 0999 V2000\n -7.0233 -1.1291 1.7774 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5720 -0.9053 1.4424 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2934 0.0417 0.3489 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2564 0.4662 -0.6094 C ... |
CHEMBL2375142::en1_A9:R;A13:R;A26:S | CHEMBL2375142 | 1 | 3 | 24,471 | [
"\n RDKit 3D\n\n 49 51 0 0 0 0 0 0 0 0999 V2000\n 6.7414 -1.1302 -0.5944 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5501 -0.5836 -0.3541 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7128 -0.0854 -1.3713 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9014 -0.3831 -2.8287 C ... |
CHEMBL2375142::en3_A9:R;A13:S;A26:S | CHEMBL2375142 | 3 | 3 | 24,474 | [
"\n RDKit 3D\n\n 49 51 0 0 0 0 0 0 0 0999 V2000\n -6.9616 -1.8067 -0.4884 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6217 -1.2100 -0.3163 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9560 -0.6532 0.8326 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3121 -0.9664 2.2064 C ... |
CHEMBL2375143::en3_A1:S;A11:S;A14:R | CHEMBL2375143 | 3 | 4 | 24,477 | [
"\n RDKit 3D\n\n 45 46 0 0 0 0 0 0 0 0999 V2000\n -2.1005 -0.4407 -2.8205 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1354 -0.7182 -1.4650 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.5857 -1.6609 -0.5684 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8872 -1.6575 -0.3142 O ... |
CHEMBL2375143::en1_A1:S;A11:R;A14:R | CHEMBL2375143 | 1 | 2 | 24,481 | [
"\n RDKit 3D\n\n 45 46 0 0 0 0 0 0 0 0999 V2000\n -1.6836 -2.6582 -1.5496 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8436 -1.6679 -0.8486 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.7558 -0.6645 0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7945 -0.3094 -0.6972 O ... |
CHEMBL2375143::en2_A1:R;A11:S;A14:R | CHEMBL2375143 | 2 | 4 | 24,483 | [
"\n RDKit 3D\n\n 45 46 0 0 0 0 0 0 0 0999 V2000\n -0.3889 -1.3000 0.5311 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2522 -0.6760 -0.5251 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.4889 0.3478 -0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5731 -0.5950 0.3693 O ... |
CHEMBL2375143::en4_A1:R;A11:R;A14:S | CHEMBL2375143 | 4 | 3 | 24,487 | [
"\n RDKit 3D\n\n 45 46 0 0 0 0 0 0 0 0999 V2000\n 0.9920 0.8428 -2.3761 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6710 0.5352 -0.8011 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.9491 0.8489 0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9165 -0.2369 -0.2670 O ... |
CHEMBL238465::en0_A6:S;A9:S | CHEMBL238465 | 0 | 1 | 24,490 | [
"\n RDKit 3D\n\n 26 28 0 0 0 0 0 0 0 0999 V2000\n 4.2773 2.2847 0.5104 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4043 0.6759 0.3971 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0602 0.9994 0.2840 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3648 -0.1947 0.1046 C ... |
CHEMBL238465::en1_A6:R;A9:S | CHEMBL238465 | 1 | 1 | 24,491 | [
"\n RDKit 3D\n\n 26 28 0 0 0 0 0 0 0 0999 V2000\n 4.6800 0.5305 -1.5111 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5774 -0.2299 -0.2989 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2664 0.2073 -0.5558 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3828 -0.2868 0.3528 C ... |
CHEMBL2375143::en0_A1:R;A11:R;A14:R | CHEMBL2375143 | 0 | 4 | 24,492 | [
"\n RDKit 3D\n\n 45 46 0 0 0 0 0 0 0 0999 V2000\n 1.2505 -2.6175 1.0974 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6184 -1.5507 0.7254 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.6102 -0.1362 0.7576 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7669 -0.4501 -0.1177 O ... |
CHEMBL2367736::en0_A15:S;A17:S;A23:R;A25:R;A36:S | CHEMBL2367736 | 0 | 12 | 24,496 | [
"\n RDKit 3D\n\n 93 96 0 0 0 0 0 0 0 0999 V2000\n 12.0631 0.2479 -1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.6380 -1.3708 -0.9042 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4553 -1.2705 0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2736 -0.6137 -0.5018 C ... |
CHEMBL238465::en2_A6:S;A9:R | CHEMBL238465 | 2 | 1 | 24,508 | [
"\n RDKit 3D\n\n 26 28 0 0 0 0 0 0 0 0999 V2000\n 4.3044 1.7930 1.7086 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4538 0.6230 0.7474 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1036 0.8702 0.8103 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4284 0.0285 -0.0605 C ... |
CHEMBL238465::en3_A6:R;A9:R | CHEMBL238465 | 3 | 1 | 24,509 | [
"\n RDKit 3D\n\n 26 28 0 0 0 0 0 0 0 0999 V2000\n 4.3834 -1.8846 0.8624 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4309 -0.8900 0.2881 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0893 -0.8316 0.3506 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3280 0.1080 -0.2082 C ... |
CHEMBL2364612::en1_A8:S;A9:S;A12:S;A22:R;A25:S | CHEMBL2364612 | 1 | 20 | 24,510 | [
"\n RDKit 3D\n\n 77 78 0 0 0 0 0 0 0 0999 V2000\n 4.1094 -0.3546 -2.4946 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2593 -1.6292 -1.8588 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2027 -2.4610 -1.8818 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6946 -2.7159 -0.4877 C ... |
CHEMBL2364605::en1_A3:S;A12:S | CHEMBL2364605 | 1 | 1 | 24,530 | [
"\n RDKit 3D\n\n 55 59 0 0 0 0 0 0 0 0999 V2000\n -3.4065 -1.9697 1.7711 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3350 -1.1206 1.7227 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3955 0.0783 2.7688 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9559 -0.5372 0.3150 C ... |
CHEMBL236297::en1_A2:R;A6:R;A51:R;A53:R;A55:S;A57:R;A59:R;A61:S;A66:S | CHEMBL236297 | 1 | 1 | 24,531 | [
"\n RDKit 3D\n\n132138 0 0 0 0 0 0 0 0999 V2000\n -6.4108 4.6256 -2.5108 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9559 3.1585 -2.8786 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1676 2.6350 -1.9500 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.7026 3.1474 -1.7204 C ... |
CHEMBL2381848::en0_A3:S | CHEMBL2381848 | 0 | 4 | 24,532 | [
"\n RDKit 3D\n\n 64 66 0 0 0 0 0 0 0 0999 V2000\n 1.8570 -4.7303 -2.6319 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3668 -3.6672 -1.8972 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5627 -3.7792 -0.6667 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0063 -2.5717 -0.0428 C ... |
CHEMBL2381848::en1_A3:R | CHEMBL2381848 | 1 | 5 | 24,536 | [
"\n RDKit 3D\n\n 64 66 0 0 0 0 0 0 0 0999 V2000\n 2.4747 -3.1491 -3.2859 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0998 -3.6941 -2.9255 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1511 -2.4733 -3.5499 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2146 -1.3990 -2.5855 C ... |
CHEMBL2386346::en0_A15:R;A24:S | CHEMBL2386346 | 0 | 3 | 24,541 | [
"\n RDKit 3D\n\n 97101 0 0 0 0 0 0 0 0999 V2000\n -6.6193 1.2078 1.6957 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1860 0.6506 2.4233 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1673 0.5847 1.4503 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4992 1.5478 0.7470 C ... |
CHEMBL2367736::en4_A15:S;A17:S;A23:S;A25:R;A36:S | CHEMBL2367736 | 4 | 11 | 24,544 | [
"\n RDKit 3D\n\n 93 96 0 0 0 0 0 0 0 0999 V2000\n 12.6074 0.6543 2.7552 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2062 0.4943 3.1855 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3566 0.4619 1.9223 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5342 -1.0046 1.4039 C ... |
CHEMBL2367736::en1_A15:R;A17:S;A23:R;A25:R;A36:S | CHEMBL2367736 | 1 | 13 | 24,555 | [
"\n RDKit 3D\n\n 93 96 0 0 0 0 0 0 0 0999 V2000\n 10.3417 -2.7009 2.4292 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0698 -1.6997 3.4041 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1751 -0.4750 2.6798 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9666 0.2309 1.5305 C ... |
CHEMBL2386889::en0_A13:R | CHEMBL2386889 | 0 | 1 | 24,568 | [
"\n RDKit 3D\n\n 41 44 0 0 0 0 0 0 0 0999 V2000\n 4.5066 1.8160 2.2151 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3008 1.0760 1.0256 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1412 0.8616 0.5610 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4331 0.3675 -0.7332 C ... |
CHEMBL2386889::en1_A13:S | CHEMBL2386889 | 1 | 1 | 24,569 | [
"\n RDKit 3D\n\n 41 44 0 0 0 0 0 0 0 0999 V2000\n 3.0554 3.4262 1.1038 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2850 1.8140 1.0269 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3515 1.1443 0.7111 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0402 -0.1383 0.6503 C ... |
CHEMBL2387408::en0_A4:R;A30:S | CHEMBL2387408 | 0 | 2 | 24,570 | [
"\n RDKit 3D\n\n 76 78 0 0 0 0 0 0 0 0999 V2000\n -7.1502 2.6122 -1.3405 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8337 3.2871 -1.0073 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8197 2.8935 -0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0181 1.6386 -0.5894 C ... |
CHEMBL2386558::en1_A5:S;A7:S | CHEMBL2386558 | 1 | 4 | 24,572 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n 4.9237 2.1514 0.6187 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4922 0.6941 1.2339 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9499 0.7536 1.1036 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8871 -0.1929 1.6771 C ... |
CHEMBL2386558::en2_A5:R;A7:R | CHEMBL2386558 | 2 | 4 | 24,576 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n 4.1982 -2.6751 -1.3069 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9690 -2.3108 -0.0609 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0532 -2.8821 0.5124 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7549 -0.9349 0.5110 C ... |
CHEMBL2386558::en3_A5:S;A7:R | CHEMBL2386558 | 3 | 4 | 24,580 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n 4.6534 0.6579 -1.6884 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5157 -0.0550 -0.2501 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0371 1.1212 0.7038 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9230 -1.1677 -0.0235 C ... |
CHEMBL237111::en3_A4:S;A7:R;A9:R;A12:S;A14:R;A19:R;A20:R;A22:S;A26:S;A30:R;A32:S | CHEMBL237111 | 3 | 1 | 24,584 | [
"\n RDKit 3D\n\n 85 89 0 0 0 0 0 0 0 0999 V2000\n 8.3986 -0.3597 0.7945 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1416 -1.0097 0.3889 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9856 -1.7477 -0.3234 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2906 -0.0128 0.8062 O ... |
CHEMBL2387541::en2_A14:R;A20:S | CHEMBL2387541 | 2 | 1 | 24,585 | [
"\n RDKit 3D\n\n 47 49 0 0 0 0 0 0 0 0999 V2000\n 4.7453 0.5231 -1.1919 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8904 -1.0432 -0.4222 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3611 -0.7997 1.0035 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9838 -0.4919 1.0120 C ... |
CHEMBL2387541::en0_A14:R;A20:R | CHEMBL2387541 | 0 | 1 | 24,586 | [
"\n RDKit 3D\n\n 47 49 0 0 0 0 0 0 0 0999 V2000\n 6.4361 0.0418 -0.1118 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0465 -0.0011 -0.3460 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1843 -0.0291 0.8659 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8177 0.0971 0.5130 C ... |
CHEMBL236297::en4_A2:R;A6:S;A51:R;A53:R;A55:S;A57:R;A59:S;A61:S;A66:S | CHEMBL236297 | 4 | 1 | 24,587 | [
"\n RDKit 3D\n\n132138 0 0 0 0 0 0 0 0999 V2000\n -7.1685 -4.5559 0.5991 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1038 -3.3569 0.5590 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2089 -2.6482 -0.4614 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.6925 -2.9015 -0.0677 C ... |
CHEMBL2386558::en0_A5:R;A7:S | CHEMBL2386558 | 0 | 4 | 24,588 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n -5.4682 -1.6431 -0.7421 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9188 -0.8645 0.3206 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3649 -1.1631 1.5556 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9809 0.6397 0.0542 C ... |
CHEMBL2387408::en1_A4:S;A30:S | CHEMBL2387408 | 1 | 3 | 24,592 | [
"\n RDKit 3D\n\n 76 78 0 0 0 0 0 0 0 0999 V2000\n 3.6854 -4.9105 -0.1926 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4807 -3.9968 -0.8542 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6045 -2.5914 -1.1632 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2007 -1.9313 0.0984 C ... |
CHEMBL2387541::en1_A14:S;A20:R | CHEMBL2387541 | 1 | 1 | 24,595 | [
"\n RDKit 3D\n\n 47 49 0 0 0 0 0 0 0 0999 V2000\n 5.6716 -0.2517 1.9000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2799 -0.2958 1.6735 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0881 0.1286 0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7103 0.2237 -0.1547 C ... |
CHEMBL2387408::en2_A4:R;A30:R | CHEMBL2387408 | 2 | 2 | 24,596 | [
"\n RDKit 3D\n\n 76 78 0 0 0 0 0 0 0 0999 V2000\n -7.6811 3.0530 -0.9246 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6225 1.6803 -0.8099 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1437 2.3802 -0.8444 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0231 1.2093 -0.8817 C ... |
CHEMBL2386346::en1_A15:S;A24:S | CHEMBL2386346 | 1 | 3 | 24,598 | [
"\n RDKit 3D\n\n 97101 0 0 0 0 0 0 0 0999 V2000\n -1.3747 -1.9987 3.3693 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5385 -1.5313 2.9102 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2727 -0.6579 1.6768 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1363 -1.3927 0.5101 C ... |
CHEMBL2387408::en3_A4:S;A30:R | CHEMBL2387408 | 3 | 3 | 24,601 | [
"\n RDKit 3D\n\n 76 78 0 0 0 0 0 0 0 0999 V2000\n -6.0576 1.9884 2.8867 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1554 0.5294 2.7284 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7513 1.0449 2.1276 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7678 1.6320 0.7344 C ... |
CHEMBL2387541::en3_A14:S;A20:S | CHEMBL2387541 | 3 | 1 | 24,604 | [
"\n RDKit 3D\n\n 47 49 0 0 0 0 0 0 0 0999 V2000\n 6.3451 0.4768 -0.4657 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9309 0.1053 -0.5481 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2488 0.0368 0.7697 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8572 -0.1755 0.5535 C ... |
CHEMBL237111::en1_A4:R;A7:S;A9:S;A12:R;A14:R;A19:S;A20:S;A22:S;A26:R;A30:S;A32:S | CHEMBL237111 | 1 | 1 | 24,605 | [
"\n RDKit 3D\n\n 85 89 0 0 0 0 0 0 0 0999 V2000\n 6.1102 3.1667 1.4280 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1070 1.8447 0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8674 1.9214 -0.4173 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2193 1.1974 0.8293 O ... |
CHEMBL2387742::en0_A3:R;A9:S | CHEMBL2387742 | 0 | 2 | 24,606 | [
"\n RDKit 3D\n\n 47 48 0 0 0 0 0 0 0 0999 V2000\n -2.5750 -0.8833 -1.7830 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2305 -1.5271 -0.4582 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6279 -2.6821 -0.2566 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3371 -0.5755 0.8153 C ... |
CHEMBL2387742::en1_A3:S;A9:S | CHEMBL2387742 | 1 | 2 | 24,608 | [
"\n RDKit 3D\n\n 47 48 0 0 0 0 0 0 0 0999 V2000\n -2.7706 2.4866 -0.8284 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1218 1.5288 0.2024 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1435 2.3097 1.2123 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2506 0.2218 0.2910 C ... |
CHEMBL2396661::en1_A11:S | CHEMBL2396661 | 1 | 2 | 24,610 | [
"\n RDKit 3D\n\n 52 54 0 0 0 0 0 0 0 0999 V2000\n -1.3470 2.0374 0.3851 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5558 0.5328 0.3662 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8249 0.7914 0.2509 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4432 -0.4066 0.1960 C ... |
CHEMBL2386346::en3_A15:S;A24:R | CHEMBL2386346 | 3 | 5 | 24,612 | [
"\n RDKit 3D\n\n 97101 0 0 0 0 0 0 0 0999 V2000\n -4.3028 0.1613 3.0933 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8631 0.6249 3.4367 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9450 0.6393 2.3499 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1916 1.0930 1.1198 C ... |
CHEMBL238071::en0_A2:S;A5:R;A19:R;A34:S;A35:R;A40:R;A42:R;A51:S;A52:R | CHEMBL238071 | 0 | 3 | 24,617 | [
"\n RDKit 3D\n\n110118 0 0 0 0 0 0 0 0999 V2000\n -6.2390 5.2987 -1.7972 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8338 4.3602 -1.8969 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3233 3.7668 -0.6753 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.1494 4.5840 0.4510 O ... |
CHEMBL2387742::en2_A3:R;A9:R | CHEMBL2387742 | 2 | 2 | 24,620 | [
"\n RDKit 3D\n\n 47 48 0 0 0 0 0 0 0 0999 V2000\n -2.3651 -2.5115 -1.5375 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8791 -2.1684 -0.2925 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9025 -2.6578 0.6255 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2021 -0.6157 0.1490 C ... |
CHEMBL2396661::en0_A11:R | CHEMBL2396661 | 0 | 3 | 24,622 | [
"\n RDKit 3D\n\n 52 54 0 0 0 0 0 0 0 0999 V2000\n 0.2346 3.9086 0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0637 2.2443 0.0965 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2067 2.0868 0.1521 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2838 0.7765 0.1144 C ... |
CHEMBL2396989::en1_A3:S;A24:R | CHEMBL2396989 | 1 | 3 | 24,625 | [
"\n RDKit 3D\n\n 43 46 0 0 0 0 0 0 0 0999 V2000\n -5.7624 2.3260 0.7487 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6667 1.2998 0.5008 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6339 1.3346 1.1964 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5358 0.3534 0.8288 C ... |
CHEMBL2387742::en3_A3:S;A9:R | CHEMBL2387742 | 3 | 2 | 24,628 | [
"\n RDKit 3D\n\n 47 48 0 0 0 0 0 0 0 0999 V2000\n -1.7140 2.4074 -0.4945 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3833 1.5186 0.4478 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9078 2.3475 1.6941 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6303 0.2493 0.2244 C ... |
CHEMBL2386346::en2_A15:R;A24:R | CHEMBL2386346 | 2 | 3 | 24,630 | [
"\n RDKit 3D\n\n 97101 0 0 0 0 0 0 0 0999 V2000\n -6.3025 1.5140 -1.3879 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9089 1.2713 -2.0720 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8287 0.8872 -1.3525 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1093 1.5349 -0.3775 C ... |
CHEMBL240163::en0_A1:R | CHEMBL240163 | 0 | 1 | 24,633 | [
"\n RDKit 3D\n\n 38 41 0 0 0 0 0 0 0 0999 V2000\n -2.9685 -2.4682 0.2797 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6324 -1.9815 -0.1571 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.3696 -2.2040 0.6351 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8950 -1.6942 0.0991 O ... |
CHEMBL240163::en1_A1:S | CHEMBL240163 | 1 | 1 | 24,634 | [
"\n RDKit 3D\n\n 38 41 0 0 0 0 0 0 0 0999 V2000\n -2.6141 -2.7380 0.9337 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3606 -1.9576 1.0846 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.0978 -2.3388 0.3922 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1008 -1.5306 0.5212 O ... |
CHEMBL2396989::en3_A3:S;A24:S | CHEMBL2396989 | 3 | 4 | 24,635 | [
"\n RDKit 3D\n\n 43 46 0 0 0 0 0 0 0 0999 V2000\n -4.9128 -0.5350 -2.8377 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2108 -0.7629 -1.5285 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4203 0.3950 -1.1828 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4368 0.3783 -0.0774 C ... |
CHEMBL238071::en4_A2:S;A5:R;A19:R;A34:S;A35:R;A40:R;A42:R;A51:S;A52:R | CHEMBL238071 | 4 | 3 | 24,639 | [
"\n RDKit 3D\n\n110118 0 0 0 0 0 0 0 0999 V2000\n 5.1892 2.9211 -4.8912 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1149 2.0824 -4.0342 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3703 0.8103 -3.7124 C 0 0 2 0 0 0 0 0 0 0 0 0\n 4.8513 0.0770 -4.8921 O ... |
CHEMBL237111::en2_A4:S;A7:R;A9:R;A12:R;A14:S;A19:S;A20:R;A22:R;A26:R;A30:R;A32:S | CHEMBL237111 | 2 | 1 | 24,642 | [
"\n RDKit 3D\n\n 85 89 0 0 0 0 0 0 0 0999 V2000\n 7.4449 1.2940 0.5664 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5704 0.0366 0.1977 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9221 -0.8228 -0.2375 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4222 0.6331 0.3049 O ... |
CHEMBL2396989::en0_A3:R;A24:R | CHEMBL2396989 | 0 | 2 | 24,643 | [
"\n RDKit 3D\n\n 43 46 0 0 0 0 0 0 0 0999 V2000\n -4.0548 3.4591 1.4152 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6348 1.9546 1.4079 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5354 1.6074 0.2710 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9179 0.2738 -0.0368 C ... |
CHEMBL2303619::en2_A2:R;A3:S;A6:S;A8:R;A10:S;A27:S;A29:R;A31:R;A33:R;A35:R;A37:R;A39:S;A42:S;A47:S;A50:R;A52:R;A55:R;A57:R;A60:R;A61:R;A66:R;A68:R;A73:R;A75:R;A81:S | CHEMBL2303619 | 2 | 8 | 24,645 | [
"\n RDKit 3D\n\n165172 0 0 0 0 0 0 0 0999 V2000\n -16.2975 3.6076 -0.6211 C 0 0 0 0 0 0 0 0 0 0 0 0\n -15.3046 2.4399 -0.9814 O 0 0 0 0 0 0 0 0 0 0 0 0\n -14.0366 3.1733 -1.4407 C 0 0 2 0 0 0 0 0 0 0 0 0\n -13.3276 2.0772 -2.3696 C ... |
CHEMBL2361641::en3_A2:R;A4:S;A6:R;A7:S;A10:R;A12:R;A17:S;A19:S;A21:R;A24:S;A26:R;A38:S;A42:R;A44:R;A51:R;A53:S;A56:S;A60:S;A62:S | CHEMBL2361641 | 3 | 4 | 24,653 | [
"\n RDKit 3D\n\n138145 0 0 0 0 0 0 0 0999 V2000\n 10.1364 1.2589 4.1954 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4285 0.0401 3.7556 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7708 0.6139 2.5786 C 0 0 2 0 0 0 0 0 0 0 0 0\n 7.6274 1.4667 2.7910 C ... |
CHEMBL2396989::en2_A3:R;A24:S | CHEMBL2396989 | 2 | 3 | 24,657 | [
"\n RDKit 3D\n\n 43 46 0 0 0 0 0 0 0 0999 V2000\n -5.6383 -1.8912 -0.5742 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4075 -1.4115 -0.2198 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9967 -0.8606 0.9004 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6810 -0.1822 1.0306 C ... |
CHEMBL2402737::en2_A14:R;A16:S;A22:R;A33:R | CHEMBL2402737 | 2 | 3 | 24,660 | [
"\n RDKit 3D\n\n 71 74 0 0 0 0 0 0 0 0999 V2000\n 3.9516 1.3766 -2.2713 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4833 0.3341 -1.1864 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3424 -0.2460 -0.4821 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7721 -0.4752 -0.7623 C ... |
CHEMBL2397450::en1_A2:R;A4:R;A23:R;A25:S;A27:S | CHEMBL2397450 | 1 | 3 | 24,663 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n -3.9605 2.6876 -2.8702 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9901 2.1590 -1.7343 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3455 1.0650 -1.0349 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.1507 0.6361 -0.2470 O ... |
CHEMBL2403238::en1_A1:S;A4:R | CHEMBL2403238 | 1 | 3 | 24,666 | [
"\n RDKit 3D\n\n 46 49 0 0 0 0 0 0 0 0999 V2000\n -6.2970 -0.4840 -1.3694 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5710 -0.8433 0.1067 C 0 0 1 0 0 0 0 0 0 0 0 0\n -5.5445 -2.0737 0.6221 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2029 -2.3002 1.2468 O ... |
CHEMBL2403238::en0_A1:R;A4:R | CHEMBL2403238 | 0 | 3 | 24,669 | [
"\n RDKit 3D\n\n 46 49 0 0 0 0 0 0 0 0999 V2000\n -6.4518 -0.3544 0.4779 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5460 0.6713 0.1842 C 0 0 2 0 0 0 0 0 0 0 0 0\n -5.7270 1.2974 -1.2890 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6230 0.5843 -2.0113 O ... |
CHEMBL2403238::en3_A1:S;A4:S | CHEMBL2403238 | 3 | 3 | 24,672 | [
"\n RDKit 3D\n\n 46 49 0 0 0 0 0 0 0 0999 V2000\n -6.4537 1.0129 -0.8979 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6097 0.7488 0.5219 C 0 0 1 0 0 0 0 0 0 0 0 0\n -5.9609 -0.2593 1.3631 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7105 -0.6345 2.0952 O ... |
CHEMBL2397450::en2_A2:S;A4:S;A23:R;A25:S;A27:S | CHEMBL2397450 | 2 | 3 | 24,675 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n -6.4295 -0.8633 0.5862 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9999 -0.7587 -0.6424 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6402 0.2266 -0.7147 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.6468 -0.5883 0.0289 O ... |
CHEMBL2364624::en0_A4:S;A7:S | CHEMBL2364624 | 0 | 1 | 24,678 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n -9.1191 1.3150 -2.0081 O 0 0 0 0 0 0 0 0 0 0 0 0\n -8.8595 0.3647 -0.9835 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.2863 -0.6801 -1.0014 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.9906 0.8466 0.2745 C ... |
CHEMBL2403238::en2_A1:R;A4:S | CHEMBL2403238 | 2 | 3 | 24,679 | [
"\n RDKit 3D\n\n 46 49 0 0 0 0 0 0 0 0999 V2000\n -6.5429 -1.3962 0.5700 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7772 -0.2359 0.5353 C 0 0 2 0 0 0 0 0 0 0 0 0\n -6.2196 0.7627 -0.7023 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2708 0.3057 -1.7535 O ... |
CHEMBL240773::en0_A7:R;A15:S | CHEMBL240773 | 0 | 1 | 24,682 | [
"\n RDKit 3D\n\n 37 39 0 0 0 0 0 0 0 0999 V2000\n 3.2268 -2.0286 0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2770 -1.1586 -0.8893 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8743 -0.5039 -1.2001 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3777 0.1121 -0.0463 N ... |
CHEMBL24038::en0_A3:R | CHEMBL24038 | 0 | 5 | 24,683 | [
"\n RDKit 3D\n\n 56 59 0 0 0 0 0 0 0 0999 V2000\n 7.0526 0.7147 3.5105 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7058 1.9799 3.6214 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3569 2.3957 3.8496 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5678 1.8418 2.8745 C ... |
CHEMBL237111::en0_A4:R;A7:R;A9:R;A12:R;A14:S;A19:S;A20:S;A22:S;A26:S;A30:R;A32:S | CHEMBL237111 | 0 | 1 | 24,688 | [
"\n RDKit 3D\n\n 85 89 0 0 0 0 0 0 0 0999 V2000\n -7.2421 -1.5934 -2.1711 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6811 -1.7886 -1.7486 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8409 -2.3069 -2.2565 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2846 -0.6826 -0.8434 O ... |
CHEMBL240773::en1_A7:S;A15:S | CHEMBL240773 | 1 | 1 | 24,689 | [
"\n RDKit 3D\n\n 37 39 0 0 0 0 0 0 0 0999 V2000\n 4.2123 1.1239 0.4988 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2261 0.2065 -0.2033 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0047 0.1570 0.6249 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0600 -0.5552 -0.1347 N ... |
CHEMBL2364624::en1_A4:R;A7:R | CHEMBL2364624 | 1 | 1 | 24,690 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n -7.9394 2.2204 -0.6584 O 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5872 1.2388 -0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.8884 1.6391 -0.0041 O 0 0 0 0 0 0 0 0 0 0 0 0\n -8.1086 0.1454 0.6901 C ... |
CHEMBL2397450::en3_A2:R;A4:S;A23:R;A25:S;A27:S | CHEMBL2397450 | 3 | 3 | 24,691 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n -4.6513 3.2665 0.9823 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8346 2.2090 0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2928 0.9785 0.1976 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.9893 0.8056 -0.4935 O ... |
CHEMBL2367736::en3_A15:R;A17:R;A23:R;A25:R;A36:S | CHEMBL2367736 | 3 | 16 | 24,694 | [
"\n RDKit 3D\n\n 93 96 0 0 0 0 0 0 0 0999 V2000\n 9.6330 3.6219 -2.9664 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9042 3.3452 -1.3518 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7618 2.1294 -0.8497 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9928 2.0120 0.6648 C ... |
CHEMBL2368925::en0_A3:R;A5:S;A7:R;A9:S | CHEMBL2368925 | 0 | 2 | 24,710 | [
"\n RDKit 3D\n\n 44 48 0 0 0 0 0 0 0 0999 V2000\n -1.9674 -3.1041 0.7536 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8930 -2.1355 0.5308 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8273 -1.0823 0.6912 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4532 -1.6239 1.2673 C ... |
CHEMBL2402737::en1_A14:S;A16:R;A22:R;A33:R | CHEMBL2402737 | 1 | 2 | 24,712 | [
"\n RDKit 3D\n\n 71 74 0 0 0 0 0 0 0 0999 V2000\n 5.1676 0.1647 -3.0305 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2872 -0.2332 -1.9207 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7183 -0.5871 -0.7495 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0882 -1.0371 -0.4709 C ... |
CHEMBL2397450::en4_A2:S;A4:R;A23:S;A25:S;A27:S | CHEMBL2397450 | 4 | 3 | 24,714 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n -3.0614 2.6875 -0.1745 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7171 2.2320 1.2755 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8456 0.9778 1.7366 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.8949 0.0760 1.0284 O ... |
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