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 |
|---|---|---|---|---|---|
CHEMBL284642::en2_A11:S;A37:S | CHEMBL284642 | 2 | 14 | 26,427 | [
"\n RDKit 3D\n\n 94103 0 0 0 0 0 0 0 0999 V2000\n 13.3927 -2.0131 0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6020 -1.1435 0.7317 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9922 -0.0390 1.7012 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0360 0.7491 2.0023 N ... |
CHEMBL297453::en2_A3:R;A14:S | CHEMBL297453 | 2 | 1 | 26,441 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n 1.0581 -2.0653 -0.8336 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4432 -1.1229 -0.4618 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6196 0.1259 -0.5400 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6344 -0.1753 -0.9626 C ... |
CHEMBL29292::en4_A4:S;A8:R;A10:S | CHEMBL29292 | 4 | 2 | 26,442 | [
"\n RDKit 3D\n\n 46 46 0 0 0 0 0 0 0 0999 V2000\n 3.8218 -1.5493 0.2702 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4898 -0.6937 1.3959 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4453 -0.5300 2.6060 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6340 0.9021 0.8021 C ... |
CHEMBL295433::en2_A1:R;A25:R | CHEMBL295433 | 2 | 1 | 26,444 | [
"\n RDKit 3D\n\n 48 51 0 0 0 0 0 0 0 0999 V2000\n -4.5952 1.7241 -2.0576 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0279 0.4900 -0.9443 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.2443 1.3976 0.2199 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1631 0.4530 0.7528 N ... |
CHEMBL297453::en0_A3:R;A14:R | CHEMBL297453 | 0 | 2 | 26,445 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n 0.4456 0.9999 2.1094 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8372 0.1570 1.2360 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1785 -0.6999 0.8094 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9951 -0.9767 1.4204 C ... |
CHEMBL295698::en3_A13:S;A16:S | CHEMBL295698 | 3 | 4 | 26,447 | [
"\n RDKit 3D\n\n 64 68 0 0 0 0 0 0 0 0999 V2000\n 8.9116 -1.9117 -0.5093 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6440 -0.6403 -0.4505 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4598 0.4275 -0.8228 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5049 -0.1380 -0.0504 N ... |
CHEMBL295698::en2_A13:R;A16:S | CHEMBL295698 | 2 | 5 | 26,451 | [
"\n RDKit 3D\n\n 64 68 0 0 0 0 0 0 0 0999 V2000\n 8.0607 1.0664 1.8626 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9294 -0.5701 1.5593 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2623 -1.2880 2.2698 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4906 -0.5791 0.3257 N ... |
CHEMBL292008::en2_A7:R;A9:S;A12:R;A14:S | CHEMBL292008 | 2 | 1 | 26,456 | [
"\n RDKit 3D\n\n 41 43 0 0 0 0 0 0 0 0999 V2000\n 4.7098 -0.9758 -0.9929 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5586 -1.6137 -0.9926 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7491 -1.7781 0.1892 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7728 -0.8488 0.3829 N ... |
CHEMBL295698::en0_A13:R;A16:R | CHEMBL295698 | 0 | 5 | 26,457 | [
"\n RDKit 3D\n\n 64 68 0 0 0 0 0 0 0 0999 V2000\n 8.2046 -2.1814 0.6930 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8307 -1.7921 -0.5180 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6362 -1.1798 -1.3708 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6016 -1.5642 -0.7153 N ... |
CHEMBL296373::en1_A2:S;A23:R | CHEMBL296373 | 1 | 5 | 26,462 | [
"\n RDKit 3D\n\n 59 61 0 0 0 0 0 0 0 0999 V2000\n -1.6198 2.2575 0.5184 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3459 0.8179 0.9640 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0846 -0.1616 0.0126 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.5391 0.0631 -1.3996 C ... |
CHEMBL296373::en3_A2:S;A23:S | CHEMBL296373 | 3 | 5 | 26,467 | [
"\n RDKit 3D\n\n 59 61 0 0 0 0 0 0 0 0999 V2000\n 3.2110 0.8967 -2.8756 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8438 0.9594 -2.4007 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5291 0.7793 -0.9624 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.3480 1.6073 0.0738 C ... |
CHEMBL296373::en2_A2:R;A23:S | CHEMBL296373 | 2 | 7 | 26,472 | [
"\n RDKit 3D\n\n 59 61 0 0 0 0 0 0 0 0999 V2000\n 3.8004 -2.4895 0.2725 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4722 -2.4430 0.8867 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9347 -0.8540 0.4855 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.4838 0.2470 1.4160 C ... |
CHEMBL297792::en1_A15:S | CHEMBL297792 | 1 | 5 | 26,479 | [
"\n RDKit 3D\n\n 52 55 0 0 0 0 0 0 0 0999 V2000\n 10.3107 -0.0386 -0.5281 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9090 -0.1187 -0.3199 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1538 0.1074 -1.4753 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8670 0.1934 -1.4036 C ... |
CHEMBL298406::en2_A12:S;A21:R | CHEMBL298406 | 2 | 1 | 26,484 | [
"\n RDKit 3D\n\n 42 45 0 0 0 0 0 0 0 0999 V2000\n -0.2870 -3.4736 0.5383 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9196 -2.7305 -0.1885 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1356 -2.1265 0.4484 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8045 -1.0547 -0.2822 C ... |
CHEMBL298406::en0_A12:S;A21:S | CHEMBL298406 | 0 | 1 | 26,485 | [
"\n RDKit 3D\n\n 42 45 0 0 0 0 0 0 0 0999 V2000\n -1.9071 -2.8597 -1.3903 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5465 -1.9390 -0.4069 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1980 -1.8789 0.8659 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5486 -0.5640 1.4783 C ... |
CHEMBL296306::en0_A2:S;A4:R;A6:S;A7:S;A11:R;A15:R;A17:R;A19:R;A21:S | CHEMBL296306 | 0 | 1 | 26,486 | [
"\n RDKit 3D\n\n 45 46 0 0 0 0 0 0 0 0999 V2000\n 3.4477 -2.7229 0.8681 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8825 -1.7705 1.6745 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2496 -0.2659 1.1407 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.9310 -0.5031 1.1755 O ... |
CHEMBL297792::en0_A15:R | CHEMBL297792 | 0 | 6 | 26,487 | [
"\n RDKit 3D\n\n 52 55 0 0 0 0 0 0 0 0999 V2000\n 9.1014 0.8039 -2.2068 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8371 0.3305 -1.5206 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3116 1.3901 -0.5693 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1589 1.0867 -0.0214 C ... |
CHEMBL297453::en3_A3:S;A14:S | CHEMBL297453 | 3 | 1 | 26,493 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n 2.2968 -1.6671 -1.8167 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1967 -0.9300 -0.9711 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0608 -0.4803 -0.3501 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0486 -1.3794 -0.6174 C ... |
CHEMBL298406::en3_A12:R;A21:R | CHEMBL298406 | 3 | 1 | 26,494 | [
"\n RDKit 3D\n\n 42 45 0 0 0 0 0 0 0 0999 V2000\n -0.6627 3.8013 -0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0958 2.3500 -0.4856 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4827 2.5516 0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4293 1.4937 -0.7353 C ... |
CHEMBL298359::en0_A11:R;A17:S;A20:R;A22:R | CHEMBL298359 | 0 | 1 | 26,495 | [
"\n RDKit 3D\n\n 44 47 0 0 0 0 0 0 0 0999 V2000\n 4.1237 2.6654 -0.1416 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1440 1.0587 -0.1149 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0460 0.6027 -0.4001 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2512 -0.7943 -0.4080 C ... |
CHEMBL298817::en0_A1:S;A14:R | CHEMBL298817 | 0 | 3 | 26,496 | [
"\n RDKit 3D\n\n 46 49 0 0 0 0 0 0 0 0999 V2000\n -0.2967 2.7485 0.3717 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3484 1.0437 0.6624 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.9342 0.5764 0.3303 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7431 0.8869 -0.7718 C ... |
CHEMBL298406::en1_A12:R;A21:S | CHEMBL298406 | 1 | 1 | 26,499 | [
"\n RDKit 3D\n\n 42 45 0 0 0 0 0 0 0 0999 V2000\n -0.5389 3.7527 0.1254 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7921 2.1443 0.2541 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6793 2.0222 -0.8303 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7042 1.0774 -0.3247 C ... |
CHEMBL298734::en0_A14:S | CHEMBL298734 | 0 | 3 | 26,500 | [
"\n RDKit 3D\n\n 67 71 0 0 0 0 0 0 0 0999 V2000\n 8.4324 1.7754 0.5095 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6153 0.6751 1.1432 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9894 0.0623 1.9552 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4599 0.9414 0.6492 N ... |
CHEMBL298817::en1_A1:R;A14:R | CHEMBL298817 | 1 | 3 | 26,503 | [
"\n RDKit 3D\n\n 46 49 0 0 0 0 0 0 0 0999 V2000\n 0.1147 -2.7031 0.2418 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0503 -1.3982 0.2057 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.2288 -0.4828 -0.0534 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9459 -0.5649 -1.2584 C ... |
CHEMBL298817::en2_A1:S;A14:S | CHEMBL298817 | 2 | 3 | 26,506 | [
"\n RDKit 3D\n\n 46 49 0 0 0 0 0 0 0 0999 V2000\n 0.2850 2.5214 -0.5707 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0757 1.0969 0.3261 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.0116 0.3135 0.4076 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4949 -0.1375 1.6424 C ... |
CHEMBL279115::en1_A16:S;A17:S;A19:R;A21:R;A27:R;A34:R;A35:R;A39:S | CHEMBL279115 | 1 | 7 | 26,509 | [
"\n RDKit 3D\n\n100103 0 0 0 0 0 0 0 0999 V2000\n 9.7033 3.9879 0.9142 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7904 2.2850 0.7794 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6584 2.1672 -0.7067 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8509 0.6347 -1.0153 C ... |
CHEMBL298359::en1_A11:S;A17:S;A20:R;A22:R | CHEMBL298359 | 1 | 1 | 26,516 | [
"\n RDKit 3D\n\n 44 47 0 0 0 0 0 0 0 0999 V2000\n 3.7220 1.6196 1.9152 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6823 0.1399 1.4392 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6668 -0.0256 0.7073 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8231 -1.3190 0.1802 C ... |
CHEMBL298359::en2_A11:R;A17:R;A20:R;A22:R | CHEMBL298359 | 2 | 1 | 26,517 | [
"\n RDKit 3D\n\n 44 47 0 0 0 0 0 0 0 0999 V2000\n 4.5751 2.0081 1.5070 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9789 1.6960 0.3787 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9109 1.1565 0.2847 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9605 -0.2386 0.4523 C ... |
CHEMBL296306::en2_A2:S;A4:S;A6:S;A7:S;A11:R;A15:R;A17:R;A19:R;A21:S | CHEMBL296306 | 2 | 1 | 26,518 | [
"\n RDKit 3D\n\n 45 46 0 0 0 0 0 0 0 0999 V2000\n 3.0644 -3.1244 -1.2440 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4408 -2.1174 -1.0431 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2039 -1.5317 0.4266 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.1327 -0.7649 0.5953 O ... |
CHEMBL298734::en1_A14:R | CHEMBL298734 | 1 | 4 | 26,519 | [
"\n RDKit 3D\n\n 67 71 0 0 0 0 0 0 0 0999 V2000\n 7.5892 -2.8650 -0.9176 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5564 -1.8379 -0.1847 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2578 -1.3356 0.7791 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7236 -0.8257 -0.7175 N ... |
CHEMBL298359::en3_A11:S;A17:R;A20:R;A22:R | CHEMBL298359 | 3 | 1 | 26,523 | [
"\n RDKit 3D\n\n 44 47 0 0 0 0 0 0 0 0999 V2000\n 4.3833 1.8408 1.1175 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0631 1.6944 1.3342 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3058 0.8965 0.8698 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6770 -0.1457 0.0115 C ... |
CHEMBL299613::en3_A11:S;A12:R;A15:S;A17:R;A21:R | CHEMBL299613 | 3 | 1 | 26,524 | [
"\n RDKit 3D\n\n 48 51 0 0 0 0 0 0 0 0999 V2000\n 4.3337 2.6532 -1.5300 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8392 1.2876 -0.7700 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9281 0.5368 -0.5152 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6729 0.5782 -0.8382 C ... |
CHEMBL300072::en0_A3:R | CHEMBL300072 | 0 | 5 | 26,525 | [
"\n RDKit 3D\n\n 52 57 0 0 0 0 0 0 0 0999 V2000\n 1.6487 -0.9962 -1.8247 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0508 -0.7273 -0.6355 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1790 -0.2138 0.3246 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1484 -0.3848 0.0835 C ... |
CHEMBL300072::en1_A3:S | CHEMBL300072 | 1 | 4 | 26,530 | [
"\n RDKit 3D\n\n 52 57 0 0 0 0 0 0 0 0999 V2000\n 0.9607 -0.7679 2.8895 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1851 -0.2204 2.0411 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3632 1.0242 1.7760 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8138 1.2170 2.4574 C ... |
CHEMBL301265::en0_A4:R | CHEMBL301265 | 0 | 1 | 26,534 | [
"\n RDKit 3D\n\n 31 32 0 0 0 0 0 0 0 0999 V2000\n 4.3190 -0.0248 -1.0723 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7576 -0.4283 0.3961 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2805 -0.4848 0.3007 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6619 0.6498 -0.1887 N ... |
CHEMBL292702::en0_A14:S;A18:S;A25:S;A28:R;A29:R;A31:S;A33:R;A39:R | CHEMBL292702 | 0 | 1 | 26,535 | [
"\n RDKit 3D\n\n 94 97 0 0 0 0 0 0 0 0999 V2000\n -5.4668 -5.6785 1.5186 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0028 -5.5951 1.6940 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4134 -4.6162 0.7146 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0163 -4.0910 -0.3556 C ... |
CHEMBL292702::en3_A14:R;A18:R;A25:S;A28:R;A29:R;A31:S;A33:R;A39:R | CHEMBL292702 | 3 | 1 | 26,536 | [
"\n RDKit 3D\n\n 94 97 0 0 0 0 0 0 0 0999 V2000\n -0.3931 6.5268 -1.7974 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3999 5.4082 -0.8978 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2764 4.7360 -0.1573 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5773 4.6577 -0.0657 C ... |
CHEMBL296306::en1_A2:R;A4:R;A6:S;A7:S;A11:R;A15:R;A17:R;A19:R;A21:S | CHEMBL296306 | 1 | 1 | 26,537 | [
"\n RDKit 3D\n\n 45 46 0 0 0 0 0 0 0 0999 V2000\n -3.6390 2.9564 1.2540 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1480 1.5667 0.9333 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1234 0.7473 0.3997 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.2224 0.2897 1.4819 O ... |
CHEMBL301265::en1_A4:S | CHEMBL301265 | 1 | 1 | 26,538 | [
"\n RDKit 3D\n\n 31 32 0 0 0 0 0 0 0 0999 V2000\n -5.0815 0.6578 0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6251 0.5183 0.9116 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5564 -0.0702 0.1371 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2417 -0.2262 0.8886 N ... |
CHEMBL296306::en4_A2:S;A4:R;A6:R;A7:S;A11:R;A15:R;A17:R;A19:R;A21:S | CHEMBL296306 | 4 | 1 | 26,539 | [
"\n RDKit 3D\n\n 45 46 0 0 0 0 0 0 0 0999 V2000\n 3.0192 -3.5187 -1.3373 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3214 -2.5835 -1.4653 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2158 -1.4804 -0.2208 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.2500 -0.6068 -0.4946 O ... |
CHEMBL298817::en3_A1:R;A14:S | CHEMBL298817 | 3 | 3 | 26,540 | [
"\n RDKit 3D\n\n 46 49 0 0 0 0 0 0 0 0999 V2000\n -0.9250 0.1416 2.7100 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6399 0.5316 1.4190 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.7517 0.6088 0.8853 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4485 1.7129 0.4363 C ... |
CHEMBL300841::en3_A6:S;A14:S;A16:R | CHEMBL300841 | 3 | 3 | 26,543 | [
"\n RDKit 3D\n\n 54 56 0 0 0 0 0 0 0 0999 V2000\n -4.8421 -1.8100 3.2896 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0366 -1.8626 2.4437 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2140 -2.2586 1.2694 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6814 -0.8137 2.4290 C ... |
CHEMBL292702::en1_A14:R;A18:S;A25:S;A28:R;A29:R;A31:S;A33:R;A39:R | CHEMBL292702 | 1 | 1 | 26,546 | [
"\n RDKit 3D\n\n 94 97 0 0 0 0 0 0 0 0999 V2000\n -4.6132 7.1207 1.5748 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3617 6.2646 2.1154 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9544 5.3404 1.4801 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5846 4.6762 0.4614 C ... |
CHEMBL299613::en2_A11:R;A12:R;A15:S;A17:R;A21:R | CHEMBL299613 | 2 | 1 | 26,547 | [
"\n RDKit 3D\n\n 48 51 0 0 0 0 0 0 0 0999 V2000\n 5.0182 -2.0862 0.3048 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1713 -0.8989 0.1891 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0478 0.0485 0.3780 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9205 -0.4911 0.7953 C ... |
CHEMBL301523::en0_A1:R | CHEMBL301523 | 0 | 2 | 26,548 | [
"\n RDKit 3D\n\n 23 23 0 0 0 0 0 0 0 0999 V2000\n -3.2379 -1.0557 -0.5233 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8412 -0.6489 -0.5446 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.7720 -0.9106 0.4765 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6124 -0.2066 0.3096 C ... |
CHEMBL292009::en0_A4:S;A7:S | CHEMBL292009 | 0 | 2 | 26,550 | [
"\n RDKit 3D\n\n 50 52 0 0 0 0 0 0 0 0999 V2000\n -5.1016 -0.3926 0.8569 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9739 0.1552 0.1149 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2886 1.4554 0.9495 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6231 1.0090 -1.0562 C ... |
CHEMBL301370::en1_A2:S | CHEMBL301370 | 1 | 1 | 26,552 | [
"\n RDKit 3D\n\n 37 38 0 0 0 0 0 0 0 0999 V2000\n -1.9849 2.3927 -1.8978 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5133 0.7826 -1.3757 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7700 0.9835 -0.0154 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.6817 1.1725 1.1090 C ... |
CHEMBL301742::en0_A2:R | CHEMBL301742 | 0 | 1 | 26,553 | [
"\n RDKit 3D\n\n 26 26 0 0 0 0 0 0 0 0999 V2000\n -0.4647 -2.2496 1.4101 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0841 -1.7879 0.4296 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7132 -0.0731 0.4312 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.6247 0.6803 -0.4486 C ... |
CHEMBL296306::en3_A2:R;A4:S;A6:S;A7:S;A11:R;A15:R;A17:R;A19:R;A21:S | CHEMBL296306 | 3 | 2 | 26,554 | [
"\n RDKit 3D\n\n 45 46 0 0 0 0 0 0 0 0999 V2000\n -2.4984 2.1722 2.2072 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2536 0.9992 1.7747 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8024 0.8591 0.3378 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.3381 0.5337 0.4375 O ... |
CHEMBL300841::en4_A6:R;A14:R;A16:S | CHEMBL300841 | 4 | 3 | 26,556 | [
"\n RDKit 3D\n\n 54 56 0 0 0 0 0 0 0 0999 V2000\n -5.0260 2.7810 1.9848 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0854 2.5089 1.2491 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2806 2.9828 -0.0468 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5295 2.3255 1.5317 C ... |
CHEMBL301327::en2_A12:S;A19:S | CHEMBL301327 | 2 | 3 | 26,559 | [
"\n RDKit 3D\n\n 69 73 0 0 0 0 0 0 0 0999 V2000\n -2.1951 3.9626 6.1367 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1976 2.8065 5.7632 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3979 2.4639 4.5363 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2736 1.6366 4.0447 C ... |
CHEMBL299613::en4_A11:R;A12:S;A15:R;A17:R;A21:R | CHEMBL299613 | 4 | 1 | 26,562 | [
"\n RDKit 3D\n\n 48 51 0 0 0 0 0 0 0 0999 V2000\n 4.7437 0.3673 -2.6532 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0719 -0.3372 -1.2620 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9790 -0.3817 -0.4629 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7456 -0.2577 -0.8355 C ... |
CHEMBL301370::en0_A2:R | CHEMBL301370 | 0 | 1 | 26,563 | [
"\n RDKit 3D\n\n 37 38 0 0 0 0 0 0 0 0999 V2000\n -1.5774 -2.9666 -1.0711 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1639 -1.6773 -0.9985 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7470 -0.9261 0.3885 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.7890 -1.1896 1.3754 C ... |
CHEMBL301523::en1_A1:S | CHEMBL301523 | 1 | 2 | 26,564 | [
"\n RDKit 3D\n\n 23 23 0 0 0 0 0 0 0 0999 V2000\n -3.1197 -1.3584 0.2829 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7490 -0.8999 0.5303 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.6466 -1.2212 -0.4970 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8107 -0.7796 -0.1726 C ... |
CHEMBL301742::en1_A2:S | CHEMBL301742 | 1 | 1 | 26,566 | [
"\n RDKit 3D\n\n 26 26 0 0 0 0 0 0 0 0999 V2000\n -1.1133 -2.1302 -1.0184 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5649 -1.2625 -0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8116 0.2745 -0.3897 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.1947 1.3485 0.5448 C ... |
CHEMBL300841::en0_A6:R;A14:R;A16:R | CHEMBL300841 | 0 | 6 | 26,567 | [
"\n RDKit 3D\n\n 54 56 0 0 0 0 0 0 0 0999 V2000\n 3.7263 -2.6485 2.0535 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6683 -2.9562 1.8069 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6610 -2.5991 2.6127 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3478 -3.0525 0.3651 C ... |
CHEMBL292702::en4_A14:S;A18:S;A25:R;A28:R;A29:R;A31:S;A33:R;A39:R | CHEMBL292702 | 4 | 1 | 26,573 | [
"\n RDKit 3D\n\n 94 97 0 0 0 0 0 0 0 0999 V2000\n -4.8352 5.9726 -0.8460 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5522 5.2270 -1.2399 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8639 4.5287 -0.4900 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1707 4.0707 0.7720 C ... |
CHEMBL301327::en0_A12:S;A19:R | CHEMBL301327 | 0 | 2 | 26,574 | [
"\n RDKit 3D\n\n 69 73 0 0 0 0 0 0 0 0999 V2000\n -6.3778 5.4116 0.1776 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2255 5.0498 -0.6219 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5900 4.0472 -0.6955 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5338 3.8493 -1.6966 C ... |
CHEMBL3039113::en0_A7:S | CHEMBL3039113 | 0 | 1 | 26,576 | [
"\n RDKit 3D\n\n 26 25 0 0 0 0 0 0 0 0999 V2000\n 4.0273 1.1051 -0.2808 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5188 -0.4970 -0.2359 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2175 -0.2761 -0.8074 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1874 -0.5205 -0.0617 C ... |
CHEMBL297884::en2_A8:R;A10:S;A14:R;A19:R;A27:S | CHEMBL297884 | 2 | 4 | 26,577 | [
"\n RDKit 3D\n\n105111 0 0 0 0 0 0 0 0999 V2000\n 5.5807 -3.2476 3.9840 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0032 -2.3336 3.2932 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0687 -1.5434 2.5215 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8298 -2.0460 2.4242 C ... |
CHEMBL300841::en2_A6:R;A14:S;A16:R | CHEMBL300841 | 2 | 3 | 26,581 | [
"\n RDKit 3D\n\n 54 56 0 0 0 0 0 0 0 0999 V2000\n 2.8551 0.0007 -4.0629 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5289 -1.1068 -3.4422 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2984 -1.7671 -4.1293 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6632 -1.2251 -1.9640 C ... |
CHEMBL3039113::en1_A7:R | CHEMBL3039113 | 1 | 1 | 26,584 | [
"\n RDKit 3D\n\n 26 25 0 0 0 0 0 0 0 0999 V2000\n -4.0348 -1.1954 -1.4134 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5022 -1.4225 0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0470 -1.1711 0.2857 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2844 -0.0865 0.6423 C ... |
CHEMBL299613::en1_A11:S;A12:S;A15:S;A17:R;A21:R | CHEMBL299613 | 1 | 1 | 26,585 | [
"\n RDKit 3D\n\n 48 51 0 0 0 0 0 0 0 0999 V2000\n 4.4877 1.8907 -1.9022 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9087 0.8215 -0.7500 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8992 0.2857 -0.1941 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6497 0.3442 -0.5195 C ... |
CHEMBL296588::en4_A7:S;A11:S;A15:S;A20:R;A26:R;A31:R;A36:R | CHEMBL296588 | 4 | 8 | 26,586 | [
"\n RDKit 3D\n\n111110 0 0 0 0 0 0 0 0999 V2000\n 8.0604 -1.5537 -5.2985 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1949 -1.1334 -3.8003 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6666 -0.6623 -3.3741 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6063 -1.8614 -2.7937 C ... |
CHEMBL297884::en4_A8:R;A10:R;A14:S;A19:R;A27:S | CHEMBL297884 | 4 | 5 | 26,594 | [
"\n RDKit 3D\n\n105111 0 0 0 0 0 0 0 0999 V2000\n 7.9315 2.8288 -3.0656 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6371 1.3298 -2.5867 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5029 1.3672 -1.9123 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7178 2.3764 -1.5483 C ... |
CHEMBL3039502::en1_A1:R | CHEMBL3039502 | 1 | 5 | 26,599 | [
"\n RDKit 3D\n\n 47 51 0 0 0 0 0 0 0 0999 V2000\n 0.9280 -1.0055 -2.4303 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8900 -1.6000 -0.8558 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.7175 -0.5782 0.0361 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2502 0.6744 -0.1180 C ... |
CHEMBL297884::en0_A8:R;A10:R;A14:R;A19:R;A27:S | CHEMBL297884 | 0 | 5 | 26,604 | [
"\n RDKit 3D\n\n105111 0 0 0 0 0 0 0 0999 V2000\n 7.3306 0.9586 -4.9284 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2365 0.0163 -4.9952 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4961 -0.0139 -3.9085 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4070 -0.7978 -4.1698 C ... |
CHEMBL301327::en1_A12:R;A19:R | CHEMBL301327 | 1 | 2 | 26,609 | [
"\n RDKit 3D\n\n 69 73 0 0 0 0 0 0 0 0999 V2000\n -5.3822 5.7931 0.6563 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2702 5.2647 -0.1435 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8470 4.1789 -0.2329 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8489 3.8351 -1.2555 C ... |
CHEMBL3039502::en0_A1:S | CHEMBL3039502 | 0 | 4 | 26,611 | [
"\n RDKit 3D\n\n 47 51 0 0 0 0 0 0 0 0999 V2000\n 2.2937 -0.7362 -1.1297 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1657 -0.1326 -1.4873 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.3923 1.4965 -1.1786 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5154 1.8928 0.0935 C ... |
CHEMBL299613::en0_A11:R;A12:S;A15:S;A17:R;A21:R | CHEMBL299613 | 0 | 1 | 26,615 | [
"\n RDKit 3D\n\n 48 51 0 0 0 0 0 0 0 0999 V2000\n 4.4861 -1.7652 -2.0579 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9256 -1.0816 -0.9197 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9031 -0.3661 -0.1404 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6451 -0.6304 -0.3479 C ... |
CHEMBL301829::en1_A21:R;A29:S | CHEMBL301829 | 1 | 2 | 26,616 | [
"\n RDKit 3D\n\n 50 53 0 0 0 0 0 0 0 0999 V2000\n 3.0251 1.2523 2.6903 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1884 1.0041 2.2598 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2195 2.0516 2.5801 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7063 0.1954 1.2156 C ... |
CHEMBL303062::en1_A6:S;A8:S;A10:S | CHEMBL303062 | 1 | 1 | 26,618 | [
"\n RDKit 3D\n\n 31 34 0 0 0 0 0 0 0 0999 V2000\n 2.8234 2.2726 -2.5875 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4123 1.3153 -1.7006 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7567 1.3158 -0.2862 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0322 0.3138 0.1767 C ... |
CHEMBL301829::en0_A21:S;A29:S | CHEMBL301829 | 0 | 2 | 26,619 | [
"\n RDKit 3D\n\n 50 53 0 0 0 0 0 0 0 0999 V2000\n -3.7694 -1.3387 -2.1446 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2794 -1.7621 -1.0220 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9788 -2.6570 -0.8536 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2429 -0.6747 0.1461 C ... |
CHEMBL292702::en2_A14:S;A18:R;A25:S;A28:R;A29:R;A31:S;A33:R;A39:R | CHEMBL292702 | 2 | 1 | 26,621 | [
"\n RDKit 3D\n\n 94 97 0 0 0 0 0 0 0 0999 V2000\n -3.9252 7.1321 0.5432 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5377 6.4125 0.5200 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3518 5.3980 -0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2920 4.5676 -0.5362 C ... |
CHEMBL301829::en2_A21:S;A29:R | CHEMBL301829 | 2 | 2 | 26,622 | [
"\n RDKit 3D\n\n 50 53 0 0 0 0 0 0 0 0999 V2000\n -3.7694 -0.8548 -3.1995 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6257 -0.3268 -2.1376 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8710 1.0129 -2.1237 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2855 -0.3589 -0.8900 C ... |
CHEMBL301829::en3_A21:R;A29:R | CHEMBL301829 | 3 | 2 | 26,624 | [
"\n RDKit 3D\n\n 50 53 0 0 0 0 0 0 0 0999 V2000\n 3.3632 -2.4324 -2.8845 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3258 -2.2464 -1.6461 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4737 -2.5644 -0.7999 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2861 -1.0138 -1.0286 C ... |
CHEMBL300841::en1_A6:S;A14:R;A16:R | CHEMBL300841 | 1 | 3 | 26,626 | [
"\n RDKit 3D\n\n 54 56 0 0 0 0 0 0 0 0999 V2000\n -5.1713 3.2278 0.0392 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9925 3.5280 0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5273 4.6878 0.8824 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8383 3.3573 -1.0048 C ... |
CHEMBL3039513::en0_A2:S | CHEMBL3039513 | 0 | 2 | 26,629 | [
"\n RDKit 3D\n\n 47 49 0 0 0 0 0 0 0 0999 V2000\n 3.6192 2.1446 -0.6661 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3281 1.4572 -0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0788 0.1522 -0.2751 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.3924 -0.4145 -1.7058 C ... |
CHEMBL303062::en0_A6:R;A8:R;A10:S | CHEMBL303062 | 0 | 1 | 26,631 | [
"\n RDKit 3D\n\n 31 34 0 0 0 0 0 0 0 0999 V2000\n -3.0839 -2.9962 1.3094 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5655 -2.1463 1.0197 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2526 -0.7904 0.4170 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2714 0.1331 0.1525 C ... |
CHEMBL3039513::en1_A2:R | CHEMBL3039513 | 1 | 3 | 26,632 | [
"\n RDKit 3D\n\n 47 49 0 0 0 0 0 0 0 0999 V2000\n -1.4710 3.1036 0.3291 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6477 2.0560 0.4574 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5641 1.0640 -0.5054 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.3056 1.4940 -1.9533 C ... |
CHEMBL292009::en1_A4:R;A7:R | CHEMBL292009 | 1 | 1 | 26,635 | [
"\n RDKit 3D\n\n 50 52 0 0 0 0 0 0 0 0999 V2000\n -5.5168 -0.2479 -0.7814 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2894 0.3996 -0.0923 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5166 0.8598 1.3773 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1816 1.9247 -0.8368 C ... |
CHEMBL297884::en3_A8:S;A10:S;A14:R;A19:R;A27:S | CHEMBL297884 | 3 | 5 | 26,636 | [
"\n RDKit 3D\n\n105111 0 0 0 0 0 0 0 0999 V2000\n 7.9475 -3.4688 3.1959 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9780 -4.2402 2.5685 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1479 -3.1948 1.9151 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1955 -3.8875 1.2071 C ... |
CHEMBL301267::en1_A3:S;A5:R;A7:S;A11:R;A12:R;A16:R;A17:S;A19:S | CHEMBL301267 | 1 | 1 | 26,641 | [
"\n RDKit 3D\n\n 50 53 0 0 0 0 0 0 0 0999 V2000\n 4.4803 1.8250 0.7619 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5557 0.5440 1.1953 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8365 0.4589 0.0313 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8588 -0.4557 0.2314 C ... |
CHEMBL301327::en3_A12:R;A19:S | CHEMBL301327 | 3 | 2 | 26,642 | [
"\n RDKit 3D\n\n 69 73 0 0 0 0 0 0 0 0999 V2000\n -5.0980 5.2671 -2.1538 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5107 3.8253 -1.6268 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6571 3.2237 -0.9154 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2171 3.3852 -0.7081 C ... |
CHEMBL3039507::en0_A11:S;A13:R;A16:R;A18:R;A20:S | CHEMBL3039507 | 0 | 2 | 26,644 | [
"\n RDKit 3D\n\n 53 55 0 0 0 0 0 0 0 0999 V2000\n 7.8691 -1.3662 0.3496 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4471 -1.4422 0.5899 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1738 0.1400 0.7842 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9549 0.4883 0.8480 C ... |
CHEMBL3039507::en2_A11:S;A13:S;A16:R;A18:R;A20:S | CHEMBL3039507 | 2 | 2 | 26,646 | [
"\n RDKit 3D\n\n 53 55 0 0 0 0 0 0 0 0999 V2000\n 7.3286 0.0891 -2.7735 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0124 -0.3983 -2.1617 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0828 -0.1632 -0.7545 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0274 -0.4553 -0.0615 C ... |
CHEMBL3039517::en0_A19:S | CHEMBL3039517 | 0 | 2 | 26,648 | [
"\n RDKit 3D\n\n 49 51 0 0 0 0 0 0 0 0999 V2000\n 6.7027 3.4588 -0.5415 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4879 2.5309 -0.4035 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2816 3.3878 -0.4477 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2261 2.6793 -0.4265 N ... |
CHEMBL301267::en2_A3:R;A5:S;A7:S;A11:R;A12:R;A16:R;A17:S;A19:S | CHEMBL301267 | 2 | 1 | 26,650 | [
"\n RDKit 3D\n\n 50 53 0 0 0 0 0 0 0 0999 V2000\n 4.5611 0.1459 1.0452 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1639 0.0655 1.4824 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3608 -0.4294 0.5918 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1400 0.2192 -0.5949 C ... |
CHEMBL3039507::en4_A11:S;A13:R;A16:S;A18:R;A20:S | CHEMBL3039507 | 4 | 4 | 26,651 | [
"\n RDKit 3D\n\n 53 55 0 0 0 0 0 0 0 0999 V2000\n 5.6933 1.1641 2.3465 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9413 -0.2760 1.5794 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8509 0.2248 0.1964 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7111 0.4711 -0.3358 C ... |
CHEMBL300337::en0_A7:S;A19:R;A29:R;A37:S;A39:R | CHEMBL300337 | 0 | 9 | 26,655 | [
"\n RDKit 3D\n\n103105 0 0 0 0 0 0 0 0999 V2000\n -7.4101 3.5011 5.7220 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7166 2.5759 4.6904 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7374 2.0946 3.9976 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1056 1.3471 2.8812 C ... |
CHEMBL3039517::en1_A19:R | CHEMBL3039517 | 1 | 4 | 26,664 | [
"\n RDKit 3D\n\n 49 51 0 0 0 0 0 0 0 0999 V2000\n -8.5666 -2.4397 0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0589 -2.1751 0.1399 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0024 -2.7051 0.7202 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6658 -2.3175 0.7227 N ... |
CHEMBL3039515::en0_A28:S | CHEMBL3039515 | 0 | 3 | 26,668 | [
"\n RDKit 3D\n\n 93 96 0 0 0 0 0 0 0 0999 V2000\n -7.4844 0.8768 -3.8740 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5885 0.6758 -2.2576 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2879 1.0551 -1.4697 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2489 -0.1533 -1.6761 C ... |
CHEMBL301267::en0_A3:R;A5:R;A7:S;A11:R;A12:R;A16:R;A17:S;A19:S | CHEMBL301267 | 0 | 1 | 26,671 | [
"\n RDKit 3D\n\n 50 53 0 0 0 0 0 0 0 0999 V2000\n 4.3031 0.6125 -2.1249 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4615 -0.5679 -1.3283 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9781 0.2900 -0.1697 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2352 -0.5433 0.5859 C ... |
CHEMBL297884::en1_A8:S;A10:R;A14:R;A19:R;A27:S | CHEMBL297884 | 1 | 5 | 26,672 | [
"\n RDKit 3D\n\n105111 0 0 0 0 0 0 0 0999 V2000\n 5.5407 6.4063 -2.1183 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2294 6.0569 -2.0195 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7390 5.0911 -1.5957 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4120 4.9774 -1.6377 C ... |
CHEMBL3039507::en3_A11:R;A13:S;A16:R;A18:R;A20:S | CHEMBL3039507 | 3 | 3 | 26,677 | [
"\n RDKit 3D\n\n 53 55 0 0 0 0 0 0 0 0999 V2000\n 7.9323 0.9542 1.9394 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1453 0.4841 0.8298 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9102 0.2810 1.2953 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0286 -0.0825 0.3925 C ... |
CHEMBL3039507::en1_A11:R;A13:R;A16:R;A18:R;A20:S | CHEMBL3039507 | 1 | 3 | 26,680 | [
"\n RDKit 3D\n\n 53 55 0 0 0 0 0 0 0 0999 V2000\n 7.6973 2.2868 -1.7129 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3561 1.6065 -1.4101 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4465 0.4930 -0.9410 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3758 -0.1851 -0.6191 C ... |
CHEMBL300337::en4_A7:S;A19:R;A29:S;A37:S;A39:R | CHEMBL300337 | 4 | 8 | 26,683 | [
"\n RDKit 3D\n\n103105 0 0 0 0 0 0 0 0999 V2000\n 8.8865 0.2929 2.1255 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5338 -0.1261 0.9123 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2640 0.3745 0.6018 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4165 0.8707 1.4815 C ... |
CHEMBL3039523::en1_A3:R | CHEMBL3039523 | 1 | 3 | 26,691 | [
"\n RDKit 3D\n\n 70 71 0 0 0 0 0 0 0 0999 V2000\n -2.6423 2.8658 3.4273 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2383 2.1631 2.9536 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3937 1.1351 2.0590 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7246 1.2442 0.6377 C ... |
CHEMBL301267::en3_A3:S;A5:S;A7:S;A11:R;A12:R;A16:R;A17:S;A19:S | CHEMBL301267 | 3 | 1 | 26,694 | [
"\n RDKit 3D\n\n 50 53 0 0 0 0 0 0 0 0999 V2000\n 3.3380 -2.3584 0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7162 -1.2290 0.8025 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6795 -0.0961 0.7943 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4491 0.4364 -0.4298 C ... |
CHEMBL3039523::en0_A3:S | CHEMBL3039523 | 0 | 3 | 26,695 | [
"\n RDKit 3D\n\n 70 71 0 0 0 0 0 0 0 0999 V2000\n -2.0440 -1.1929 3.6739 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7300 -2.0190 2.4088 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5556 -0.7217 1.3334 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9261 -1.2608 -0.0141 C ... |
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