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 |
|---|---|---|---|---|---|
CHEMBL1407356::en3_A5:S;A8:S | CHEMBL1407356 | 3 | 1 | 6,260 | [
"\n RDKit 3D\n\n 23 23 0 0 0 0 0 0 0 0999 V2000\n 2.4519 -0.8586 0.9313 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0850 -1.4234 0.8844 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7032 -2.3499 0.8033 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3383 -0.2059 0.9040 N ... |
CHEMBL1393::en1_A4:S;A12:R;A14:R;A17:R;A19:R;A22:S;A28:R | CHEMBL1393 | 1 | 1 | 6,261 | [
"\n RDKit 3D\n\n 61 65 0 0 0 0 0 0 0 0999 V2000\n -0.7989 5.2612 -0.3863 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0216 3.6023 -0.3728 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4704 3.2621 -1.3304 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5044 2.9285 1.1191 S ... |
CHEMBL1393::en3_A4:S;A12:S;A14:R;A17:R;A19:R;A22:S;A28:R | CHEMBL1393 | 3 | 1 | 6,262 | [
"\n RDKit 3D\n\n 61 65 0 0 0 0 0 0 0 0999 V2000\n -1.1052 5.0433 1.4984 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2250 3.3714 1.4801 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6524 2.8577 2.3138 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6082 2.9321 -0.1108 S ... |
CHEMBL1411::en0_A1:S | CHEMBL1411 | 0 | 2 | 6,263 | [
"\n RDKit 3D\n\n 40 41 0 0 0 0 0 0 0 0999 V2000\n 5.1200 -0.6847 -1.8179 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1932 -0.2068 -0.7880 C 0 0 2 0 0 0 0 0 0 0 0 0\n 4.7619 1.1505 -0.1719 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8462 -0.9790 0.2998 C ... |
CHEMBL1395::en1_A1:S;A10:R;A11:S;A14:R;A16:R;A19:S | CHEMBL1395 | 1 | 1 | 6,265 | [
"\n RDKit 3D\n\n 52 55 0 0 0 0 0 0 0 0999 V2000\n 2.6665 0.7715 1.9160 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2018 0.1037 0.6643 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.8175 1.1720 -0.4753 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4053 0.9387 -0.6349 C ... |
CHEMBL141::en0_A5:S;A8:R | CHEMBL141 | 0 | 2 | 6,266 | [
"\n RDKit 3D\n\n 26 27 0 0 0 0 0 0 0 0999 V2000\n 4.2065 1.1417 -0.2081 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0859 0.3821 0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9213 -0.4599 0.9916 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7646 -1.0292 1.0577 C ... |
CHEMBL1237054::en2_A2:R;A5:R;A7:S;A10:S;A18:R;A20:S;A22:R;A24:R;A26:R;A28:R;A31:R;A33:R;A46:R;A48:S;A50:R;A52:R;A54:R;A56:S;A58:R;A60:S;A63:R;A65:S;A68:S;A71:R;A73:R | CHEMBL1237054 | 2 | 10 | 6,268 | [
"\n RDKit 3D\n\n152159 0 0 0 0 0 0 0 0999 V2000\n -3.3444 4.1329 1.5178 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6265 2.6816 1.5175 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2055 2.9237 1.7202 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.7952 3.1313 3.1927 C ... |
CHEMBL141::en2_A5:S;A8:S | CHEMBL141 | 2 | 1 | 6,278 | [
"\n RDKit 3D\n\n 26 27 0 0 0 0 0 0 0 0999 V2000\n 4.6477 -0.1752 -0.0171 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3941 -0.3862 0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6449 -0.5870 -0.9768 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3836 -0.5678 -0.8390 C ... |
CHEMBL1411::en1_A1:R | CHEMBL1411 | 1 | 3 | 6,279 | [
"\n RDKit 3D\n\n 40 41 0 0 0 0 0 0 0 0999 V2000\n 5.3822 -0.2878 1.4247 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7888 0.0574 0.2713 C 0 0 1 0 0 0 0 0 0 0 0 0\n 5.3359 -0.3634 -0.8967 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3859 0.1003 0.3495 C ... |
CHEMBL141::en1_A5:R;A8:R | CHEMBL141 | 1 | 2 | 6,282 | [
"\n RDKit 3D\n\n 26 27 0 0 0 0 0 0 0 0999 V2000\n 4.6282 -0.5455 0.1689 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3844 -0.5596 0.2655 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6826 -0.4641 -0.9751 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4238 -0.3412 -0.9009 C ... |
CHEMBL1237054::en3_A2:S;A5:S;A7:S;A10:R;A18:S;A20:S;A22:S;A24:R;A26:S;A28:S;A31:S;A33:S;A46:S;A48:S;A50:R;A52:R;A54:S;A56:S;A58:R;A60:S;A63:S;A65:S;A68:R;A71:R;A73:R | CHEMBL1237054 | 3 | 11 | 6,284 | [
"\n RDKit 3D\n\n152159 0 0 0 0 0 0 0 0999 V2000\n -0.6067 -7.8636 -0.1249 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6594 -6.7552 -0.5189 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3163 -5.5196 0.3989 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.2245 -5.5244 1.5627 C ... |
CHEMBL1395::en3_A1:S;A10:S;A11:S;A14:R;A16:R;A19:S | CHEMBL1395 | 3 | 1 | 6,295 | [
"\n RDKit 3D\n\n 52 55 0 0 0 0 0 0 0 0999 V2000\n -3.5614 -1.0887 -0.6105 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2448 -0.3658 -0.3454 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.5797 0.1062 -1.7246 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4482 0.7660 -2.6956 C ... |
CHEMBL141::en3_A5:R;A8:S | CHEMBL141 | 3 | 2 | 6,296 | [
"\n RDKit 3D\n\n 26 27 0 0 0 0 0 0 0 0999 V2000\n 4.5153 0.8445 0.2518 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3153 0.3228 0.1447 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2916 1.1807 0.8431 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1103 0.7656 0.5387 C ... |
CHEMBL1395::en2_A1:R;A10:S;A11:S;A14:R;A16:R;A19:S | CHEMBL1395 | 2 | 1 | 6,298 | [
"\n RDKit 3D\n\n 52 55 0 0 0 0 0 0 0 0999 V2000\n 2.6493 -1.0960 1.4858 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1916 -0.6232 0.3172 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.8072 -1.1093 -0.9283 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4145 -1.0941 -0.9828 C ... |
CHEMBL1395::en4_A1:R;A10:R;A11:R;A14:R;A16:R;A19:S | CHEMBL1395 | 4 | 1 | 6,299 | [
"\n RDKit 3D\n\n 52 55 0 0 0 0 0 0 0 0999 V2000\n -2.9162 1.4600 -1.4165 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3957 -0.0163 -0.5641 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.0501 -1.0196 -1.2114 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4832 -1.0052 -1.1038 C ... |
CHEMBL1389::en1_A2:S;A6:R;A7:R;A16:R;A17:R;A20:S | CHEMBL1389 | 1 | 1 | 6,300 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n -4.9843 1.2502 -1.8227 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1627 0.4142 -1.0206 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3529 -0.2298 -0.1404 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.9756 -0.4829 1.0650 O ... |
CHEMBL1412041::en0_A1:S;A3:R | CHEMBL1412041 | 0 | 2 | 6,301 | [
"\n RDKit 3D\n\n 24 24 0 0 0 0 0 0 0 0999 V2000\n -3.2902 -0.2886 0.2562 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7638 0.0410 0.3643 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.4949 1.3359 -0.5927 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6678 -0.9346 0.0338 C ... |
CHEMBL1405::en0_A1:S;A4:S;A14:S;A15:S | CHEMBL1405 | 0 | 1 | 6,303 | [
"\n RDKit 3D\n\n 42 45 0 0 0 0 0 0 0 0999 V2000\n -2.4964 0.7182 -1.7185 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2970 0.7553 -0.1000 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.3398 2.1453 0.1956 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2045 1.6851 0.0048 C ... |
CHEMBL1412041::en2_A1:S;A3:S | CHEMBL1412041 | 2 | 2 | 6,304 | [
"\n RDKit 3D\n\n 24 24 0 0 0 0 0 0 0 0999 V2000\n -1.9812 -0.1049 -1.3426 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0269 -0.4452 0.2761 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.2055 1.0853 0.8577 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6556 -0.9350 0.9026 C ... |
CHEMBL1412041::en3_A1:R;A3:S | CHEMBL1412041 | 3 | 2 | 6,306 | [
"\n RDKit 3D\n\n 24 24 0 0 0 0 0 0 0 0999 V2000\n -1.8739 -1.1547 -0.6266 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7617 0.1680 -0.4173 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.0632 0.8624 -0.0675 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7011 0.8159 0.7150 C ... |
CHEMBL1385514::en2_A7:S;A11:S;A12:S;A21:S;A23:S;A25:R;A28:S | CHEMBL1385514 | 2 | 1 | 6,308 | [
"\n RDKit 3D\n\n 58 61 0 0 0 0 0 0 0 0999 V2000\n 4.3840 0.8079 -3.9032 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6251 0.1027 -2.3943 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3464 -0.5980 -2.0497 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0222 1.0343 -1.5455 O ... |
CHEMBL1405::en1_A1:R;A4:S;A14:S;A15:S | CHEMBL1405 | 1 | 1 | 6,309 | [
"\n RDKit 3D\n\n 42 45 0 0 0 0 0 0 0 0999 V2000\n -4.0493 -0.4619 0.4888 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6442 0.0592 0.2868 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.9855 0.7779 1.5902 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4412 1.1038 1.3539 C ... |
CHEMBL1412614::en2_A8:R;A9:S;A11:S;A15:R | CHEMBL1412614 | 2 | 1 | 6,310 | [
"\n RDKit 3D\n\n 27 29 0 0 0 0 0 0 0 0999 V2000\n -5.3014 1.4008 0.0876 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0777 0.6466 0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7896 -0.5543 -0.1888 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4580 -1.0779 -0.1858 C ... |
CHEMBL1405::en3_A1:R;A4:R;A14:S;A15:S | CHEMBL1405 | 3 | 1 | 6,311 | [
"\n RDKit 3D\n\n 42 45 0 0 0 0 0 0 0 0999 V2000\n 2.4766 2.1732 0.1789 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3665 0.5000 0.6166 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.6027 0.5480 1.9219 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1889 0.7364 1.7417 C ... |
CHEMBL1410877::en1_A5:S | CHEMBL1410877 | 1 | 4 | 6,312 | [
"\n RDKit 3D\n\n 42 45 0 0 0 0 0 0 0 0999 V2000\n -5.0031 3.8653 0.5804 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7482 2.4016 0.6348 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5688 2.7687 -0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5660 1.7008 -0.1710 C ... |
CHEMBL1412041::en1_A1:R;A3:R | CHEMBL1412041 | 1 | 2 | 6,316 | [
"\n RDKit 3D\n\n 24 24 0 0 0 0 0 0 0 0999 V2000\n -2.0624 1.2400 0.4562 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8502 -0.4620 0.7678 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.1337 -0.8512 0.7002 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7464 -0.9155 -0.2656 C ... |
CHEMBL13134::en2_A3:S;A20:S;A28:R;A34:S;A44:R | CHEMBL13134 | 2 | 15 | 6,318 | [
"\n RDKit 3D\n\n104108 0 0 0 0 0 0 0 0999 V2000\n 3.0767 3.0321 1.2045 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1429 1.5668 2.1574 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7218 1.3963 2.4951 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9900 0.5959 1.4474 C ... |
CHEMBL1399124::en1_A15:S;A17:S;A33:S;A35:S;A36:S;A41:S | CHEMBL1399124 | 1 | 3 | 6,333 | [
"\n RDKit 3D\n\n 90 95 0 0 0 0 0 0 0 0999 V2000\n -11.7494 -0.3240 1.7424 C 0 0 0 0 0 0 0 0 0 0 0 0\n -11.2498 0.8774 1.4122 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.2091 1.0352 0.3970 O 0 0 0 0 0 0 0 0 0 0 0 0\n -8.8858 0.7880 0.8415 C ... |
CHEMBL1412614::en0_A8:R;A9:R;A11:S;A15:R | CHEMBL1412614 | 0 | 1 | 6,336 | [
"\n RDKit 3D\n\n 27 29 0 0 0 0 0 0 0 0999 V2000\n 3.1468 -0.4136 3.7956 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4697 -0.7173 2.8953 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1273 -1.7444 2.1990 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4032 -1.7623 1.1285 C ... |
CHEMBL1430::en0_A4:R | CHEMBL1430 | 0 | 1 | 6,337 | [
"\n RDKit 3D\n\n 20 19 0 0 0 0 0 0 0 0999 V2000\n -1.9743 -1.0104 -0.3321 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8846 -0.0578 -0.1986 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9737 0.9322 1.1026 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2188 1.2018 -1.6373 S ... |
CHEMBL1412614::en3_A8:S;A9:S;A11:S;A15:R | CHEMBL1412614 | 3 | 1 | 6,338 | [
"\n RDKit 3D\n\n 27 29 0 0 0 0 0 0 0 0999 V2000\n 4.4188 -0.5498 0.9824 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3904 -0.3471 0.6462 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9214 1.1930 1.0003 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8352 1.5969 0.5238 C ... |
CHEMBL1422::en0_A1:S | CHEMBL1422 | 0 | 6 | 6,339 | [
"\n RDKit 3D\n\n 43 45 0 0 0 0 0 0 0 0999 V2000\n -1.4905 -1.2063 -0.9892 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6235 0.0245 -0.8098 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.2992 1.0554 -0.4939 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2506 0.7820 0.9337 C ... |
CHEMBL1430::en1_A4:S | CHEMBL1430 | 1 | 1 | 6,345 | [
"\n RDKit 3D\n\n 20 19 0 0 0 0 0 0 0 0999 V2000\n -0.8973 -0.8284 1.1667 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8469 -0.1597 0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2656 -0.7448 -1.1989 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9892 1.3456 0.3390 S ... |
CHEMBL1412614::en4_A8:R;A9:R;A11:R;A15:R | CHEMBL1412614 | 4 | 1 | 6,346 | [
"\n RDKit 3D\n\n 27 29 0 0 0 0 0 0 0 0999 V2000\n -5.0049 -1.4198 -1.3485 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8718 -1.0735 -0.7765 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7444 0.4840 -0.1868 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4806 0.9369 0.2123 C ... |
CHEMBL1422::en1_A1:R | CHEMBL1422 | 1 | 6 | 6,347 | [
"\n RDKit 3D\n\n 43 45 0 0 0 0 0 0 0 0999 V2000\n 2.1032 2.0961 -0.4831 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8896 0.7965 0.5042 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.5307 1.0587 1.1515 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4955 0.8480 0.1132 C ... |
CHEMBL139835::en1_A4:S;A10:R;A11:R;A19:R;A21:S;A22:S;A24:R;A27:S | CHEMBL139835 | 1 | 1 | 6,353 | [
"\n RDKit 3D\n\n 58 62 0 0 0 0 0 0 0 0999 V2000\n -5.5723 0.9732 2.1302 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1963 0.0789 1.8793 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3933 -0.1675 2.6697 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9365 0.2091 0.5439 O ... |
CHEMBL1405::en2_A1:S;A4:R;A14:S;A15:S | CHEMBL1405 | 2 | 1 | 6,354 | [
"\n RDKit 3D\n\n 42 45 0 0 0 0 0 0 0 0999 V2000\n -2.6951 -1.1288 -1.1698 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4947 0.0081 -0.3098 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.9797 1.3525 -1.2373 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4087 1.6507 -1.0150 C ... |
CHEMBL139835::en2_A4:R;A10:S;A11:R;A19:R;A21:S;A22:S;A24:R;A27:S | CHEMBL139835 | 2 | 1 | 6,355 | [
"\n RDKit 3D\n\n 58 62 0 0 0 0 0 0 0 0999 V2000\n 4.0148 1.6400 -2.6838 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5969 1.1452 -1.1923 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5177 2.1730 -0.3169 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4256 0.0226 -1.0712 O ... |
CHEMBL1405::en4_A1:S;A4:S;A14:R;A15:S | CHEMBL1405 | 4 | 1 | 6,356 | [
"\n RDKit 3D\n\n 42 45 0 0 0 0 0 0 0 0999 V2000\n -2.6917 0.3713 1.7802 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4319 -0.8077 0.7127 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.6577 -1.8451 1.1573 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1182 -1.5298 1.4728 C ... |
CHEMBL1412614::en1_A8:S;A9:R;A11:S;A15:R | CHEMBL1412614 | 1 | 1 | 6,357 | [
"\n RDKit 3D\n\n 27 29 0 0 0 0 0 0 0 0999 V2000\n 4.2262 -1.6273 -0.9968 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3238 -1.2209 -0.3778 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0138 -0.9562 1.0497 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0565 -0.2755 1.4819 C ... |
CHEMBL1393::en4_A4:R;A12:R;A14:S;A17:R;A19:R;A22:S;A28:R | CHEMBL1393 | 4 | 1 | 6,358 | [
"\n RDKit 3D\n\n 61 65 0 0 0 0 0 0 0 0999 V2000\n -1.8963 4.3924 0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7387 3.3269 1.5674 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9183 3.9222 2.6831 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1809 1.7994 1.3623 S ... |
CHEMBL139835::en0_A4:R;A10:R;A11:R;A19:R;A21:S;A22:S;A24:R;A27:S | CHEMBL139835 | 0 | 1 | 6,359 | [
"\n RDKit 3D\n\n 58 62 0 0 0 0 0 0 0 0999 V2000\n 4.2297 3.0366 -0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7573 1.6015 -0.6398 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9764 1.4943 -1.7860 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1438 1.0854 0.2327 O ... |
CHEMBL1255891::en3_A4:R;A8:R;A9:R;A10:S;A15:R | CHEMBL1255891 | 3 | 10 | 6,360 | [
"\n RDKit 3D\n\n110113 0 0 0 0 0 0 0 0999 V2000\n 0.3570 2.7419 0.8318 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1146 3.4487 -0.0919 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6384 3.3966 -0.2936 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0245 1.9861 -0.9035 C ... |
CHEMBL1358::en3_A1:R;A4:R;A13:S;A23:S;A35:S;A36:S;A39:S | CHEMBL1358 | 3 | 13 | 6,370 | [
"\n RDKit 3D\n\n 88 91 0 0 0 0 0 0 0 0999 V2000\n -7.2556 0.2755 1.9650 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7623 -1.0605 1.1343 C 0 0 1 0 0 0 0 0 0 0 0 0\n -7.2623 -0.5964 -0.2898 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4097 0.4477 -1.0493 C ... |
CHEMBL139835::en4_A4:R;A10:R;A11:S;A19:R;A21:S;A22:S;A24:R;A27:S | CHEMBL139835 | 4 | 1 | 6,383 | [
"\n RDKit 3D\n\n 58 62 0 0 0 0 0 0 0 0999 V2000\n -5.2467 -1.9337 -1.2840 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4066 -1.2455 -0.2186 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4398 -1.1181 0.9733 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5782 -0.1623 -0.9015 O ... |
CHEMBL1418176::en1_A1:S;A10:R;A11:S;A14:R;A16:R;A19:S | CHEMBL1418176 | 1 | 1 | 6,384 | [
"\n RDKit 3D\n\n 50 53 0 0 0 0 0 0 0 0999 V2000\n 2.7465 0.9635 -2.0082 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3366 -0.0568 -0.6912 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.8681 -1.2377 -0.9183 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0106 -1.7929 -0.3088 C ... |
CHEMBL142652::en4_A2:S;A4:R;A22:S;A24:R;A26:S | CHEMBL142652 | 4 | 3 | 6,385 | [
"\n RDKit 3D\n\n 50 52 0 0 0 0 0 0 0 0999 V2000\n -6.1944 1.1170 -2.6497 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7696 0.9602 -2.1410 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5216 0.9390 -0.6514 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.0958 0.5105 -0.5232 O ... |
CHEMBL1418176::en2_A1:R;A10:S;A11:S;A14:R;A16:R;A19:S | CHEMBL1418176 | 2 | 1 | 6,388 | [
"\n RDKit 3D\n\n 50 53 0 0 0 0 0 0 0 0999 V2000\n -2.9277 -0.8598 -1.7041 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5614 -0.6502 -0.1401 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.2962 -1.3682 0.7265 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1482 -1.0294 1.5914 C ... |
CHEMBL1418176::en3_A1:S;A10:S;A11:S;A14:R;A16:R;A19:S | CHEMBL1418176 | 3 | 1 | 6,389 | [
"\n RDKit 3D\n\n 50 53 0 0 0 0 0 0 0 0999 V2000\n 2.5047 -1.9158 1.8958 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9605 -0.8054 1.4782 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.2388 0.3987 2.5826 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0068 1.4950 2.4377 C ... |
CHEMBL1418176::en0_A1:R;A10:R;A11:S;A14:R;A16:R;A19:S | CHEMBL1418176 | 0 | 1 | 6,390 | [
"\n RDKit 3D\n\n 50 53 0 0 0 0 0 0 0 0999 V2000\n 2.9602 0.1063 -1.4828 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4625 -0.0553 0.0450 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.2821 1.2260 0.7562 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1092 0.9869 1.8345 C ... |
CHEMBL1418176::en4_A1:R;A10:R;A11:R;A14:R;A16:R;A19:S | CHEMBL1418176 | 4 | 1 | 6,391 | [
"\n RDKit 3D\n\n 50 53 0 0 0 0 0 0 0 0999 V2000\n 2.7204 2.2085 -0.3484 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3333 0.6944 0.4088 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.9955 0.8978 1.7647 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9559 -0.0510 2.1690 C ... |
CHEMBL1435::en1_A15:R;A25:S | CHEMBL1435 | 1 | 4 | 6,392 | [
"\n RDKit 3D\n\n 43 46 0 0 0 0 0 0 0 0999 V2000\n 6.3589 2.5239 -0.3771 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6695 1.0728 -0.2106 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1548 0.8396 0.8604 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5634 -0.3306 0.6933 N ... |
CHEMBL1435::en3_A15:R;A25:R | CHEMBL1435 | 3 | 3 | 6,396 | [
"\n RDKit 3D\n\n 43 46 0 0 0 0 0 0 0 0999 V2000\n -5.1355 2.6910 -1.4296 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6098 1.1337 -0.9527 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9733 1.0401 0.1151 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6168 -0.2896 0.2464 N ... |
CHEMBL142652::en0_A2:S;A4:R;A22:R;A24:R;A26:S | CHEMBL142652 | 0 | 1 | 6,399 | [
"\n RDKit 3D\n\n 50 52 0 0 0 0 0 0 0 0999 V2000\n -5.3696 2.2708 -1.6293 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5056 0.9200 -1.2823 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2597 1.5081 -0.4289 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.3294 0.3362 -0.2905 O ... |
CHEMBL142652::en1_A2:R;A4:R;A22:R;A24:R;A26:S | CHEMBL142652 | 1 | 3 | 6,400 | [
"\n RDKit 3D\n\n 50 52 0 0 0 0 0 0 0 0999 V2000\n -6.3263 1.4861 1.4731 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0561 0.5315 1.5014 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3825 1.0646 0.1210 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.9720 0.5667 0.0083 O ... |
CHEMBL142652::en3_A2:R;A4:S;A22:R;A24:R;A26:S | CHEMBL142652 | 3 | 3 | 6,403 | [
"\n RDKit 3D\n\n 50 52 0 0 0 0 0 0 0 0999 V2000\n -2.7409 2.8173 0.1471 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1994 1.6123 1.0576 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3751 1.1571 0.3902 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.9594 0.5175 -0.8693 O ... |
CHEMBL1399124::en0_A15:R;A17:S;A33:S;A35:S;A36:S;A41:S | CHEMBL1399124 | 0 | 4 | 6,406 | [
"\n RDKit 3D\n\n 90 95 0 0 0 0 0 0 0 0999 V2000\n 10.6943 1.5084 -1.8380 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8779 0.5854 -0.3996 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8785 -0.1508 -0.2353 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8012 0.2846 0.2018 C ... |
CHEMBL1399124::en3_A15:S;A17:R;A33:S;A35:S;A36:S;A41:S | CHEMBL1399124 | 3 | 3 | 6,410 | [
"\n RDKit 3D\n\n 90 95 0 0 0 0 0 0 0 0999 V2000\n 11.5845 -1.1333 -0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3792 -0.1033 0.8767 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5717 1.0331 0.2086 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3473 0.7399 0.2931 C ... |
CHEMBL1435::en0_A15:S;A25:S | CHEMBL1435 | 0 | 2 | 6,413 | [
"\n RDKit 3D\n\n 43 46 0 0 0 0 0 0 0 0999 V2000\n 8.0913 1.4888 -0.6986 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8065 0.8365 -0.2933 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4228 -0.1559 -0.3339 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2380 -0.3674 -0.0002 N ... |
CHEMBL1436::en1_A7:S;A23:R | CHEMBL1436 | 1 | 2 | 6,415 | [
"\n RDKit 3D\n\n 45 47 0 0 0 0 0 0 0 0999 V2000\n -6.7850 -1.4176 1.1195 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9996 -1.1642 2.3756 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7455 -0.4295 2.3141 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9497 -0.2306 1.2908 C ... |
CHEMBL1437::en0_A2:R | CHEMBL1437 | 0 | 1 | 6,417 | [
"\n RDKit 3D\n\n 23 23 0 0 0 0 0 0 0 0999 V2000\n -3.7211 1.1026 -0.1973 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1879 0.8565 0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5771 -0.3641 0.0383 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.0827 -1.1347 1.0976 O ... |
CHEMBL1437::en1_A2:S | CHEMBL1437 | 1 | 1 | 6,418 | [
"\n RDKit 3D\n\n 23 23 0 0 0 0 0 0 0 0999 V2000\n -2.6547 1.0652 -0.4232 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5588 -0.5518 -0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3144 -0.6757 0.8719 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.3580 -2.0091 1.4015 O ... |
CHEMBL1436::en2_A7:R;A23:S | CHEMBL1436 | 2 | 2 | 6,419 | [
"\n RDKit 3D\n\n 45 47 0 0 0 0 0 0 0 0999 V2000\n 6.0979 -3.0113 1.0947 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5102 -2.3561 0.2968 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6032 -1.3816 0.9571 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0441 -0.5497 0.2809 C ... |
CHEMBL1237054::en1_A2:R;A5:S;A7:R;A10:R;A18:R;A20:S;A22:S;A24:S;A26:S;A28:S;A31:S;A33:R;A46:S;A48:S;A50:S;A52:R;A54:R;A56:R;A58:R;A60:R;A63:S;A65:S;A68:S;A71:S;A73:R | CHEMBL1237054 | 1 | 7 | 6,421 | [
"\n RDKit 3D\n\n152159 0 0 0 0 0 0 0 0999 V2000\n -0.7647 5.8666 -1.4335 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6816 5.3966 0.0575 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3541 4.7109 0.4704 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.2977 5.2423 1.5775 C ... |
CHEMBL1435::en2_A15:S;A25:R | CHEMBL1435 | 2 | 3 | 6,428 | [
"\n RDKit 3D\n\n 43 46 0 0 0 0 0 0 0 0999 V2000\n 5.4350 2.9555 -0.8333 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9823 1.4158 -0.4382 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1066 1.3926 0.4254 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8499 0.0785 0.5324 N ... |
CHEMBL1434::en0_A11:S;A13:R;A14:S;A26:R | CHEMBL1434 | 0 | 1 | 6,431 | [
"\n RDKit 3D\n\n 60 63 0 0 0 0 0 0 0 0999 V2000\n -4.1048 0.7341 2.5625 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3506 -0.2873 1.5216 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5360 -0.8220 1.7381 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1172 0.5411 0.2609 C ... |
CHEMBL1436::en3_A7:S;A23:S | CHEMBL1436 | 3 | 2 | 6,432 | [
"\n RDKit 3D\n\n 45 47 0 0 0 0 0 0 0 0999 V2000\n -7.4248 -1.0717 -0.3897 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1842 -0.4458 -0.2762 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0895 -0.9146 0.2462 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8619 -0.3877 0.2760 C ... |
CHEMBL1436::en0_A7:R;A23:R | CHEMBL1436 | 0 | 2 | 6,434 | [
"\n RDKit 3D\n\n 45 47 0 0 0 0 0 0 0 0999 V2000\n -3.8568 -3.0806 -0.6828 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2761 -2.0291 -0.1591 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2810 -0.8392 -0.2684 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5129 0.3337 0.0248 C ... |
CHEMBL14249::en1_A10:S;A12:R;A15:S;A19:R;A27:R;A29:S | CHEMBL14249 | 1 | 4 | 6,436 | [
"\n RDKit 3D\n\n 47 49 0 0 0 0 0 0 0 0999 V2000\n -7.6751 -2.0741 0.7855 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6476 -1.5688 0.2427 C 0 0 0 0 0 3 0 0 0 0 0 0\n -6.9228 -0.8031 -0.9439 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9183 -0.1604 -1.6027 C ... |
CHEMBL1434::en3_A11:R;A13:S;A14:S;A26:R | CHEMBL1434 | 3 | 1 | 6,440 | [
"\n RDKit 3D\n\n 60 63 0 0 0 0 0 0 0 0999 V2000\n -4.2380 2.7374 -0.2778 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6623 1.4730 0.6644 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9037 2.0392 1.2536 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4794 0.3660 0.0594 C ... |
CHEMBL1434::en4_A11:S;A13:R;A14:R;A26:R | CHEMBL1434 | 4 | 1 | 6,441 | [
"\n RDKit 3D\n\n 60 63 0 0 0 0 0 0 0 0999 V2000\n -5.7737 -0.9646 2.1013 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4961 -1.1748 1.3840 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2385 -2.2611 0.7853 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2627 0.0738 0.4480 C ... |
CHEMBL1434::en2_A11:S;A13:S;A14:S;A26:R | CHEMBL1434 | 2 | 1 | 6,442 | [
"\n RDKit 3D\n\n 60 63 0 0 0 0 0 0 0 0999 V2000\n -4.7068 -0.4556 -2.1373 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1028 -1.4838 -0.9623 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6778 -2.5827 -0.9636 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0108 -0.6400 0.2943 C ... |
CHEMBL1397::en0_A2:R;A3:S;A24:R;A27:S | CHEMBL1397 | 0 | 5 | 6,443 | [
"\n RDKit 3D\n\n 93 99 0 0 0 0 0 0 0 0999 V2000\n 12.6864 -2.5075 -1.2618 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4224 -2.1058 -0.7876 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5598 -0.6067 0.0032 C 0 0 2 0 0 0 0 0 0 0 0 0\n 12.0793 -0.8588 1.4751 C ... |
CHEMBL1384::en0_A2:R;A4:R;A6:R;A7:S;A9:R;A11:S;A13:S;A16:R;A18:S;A20:S;A22:S;A25:S;A27:S;A29:R;A31:S | CHEMBL1384 | 0 | 4 | 6,448 | [
"\n RDKit 3D\n\n 69 71 0 0 0 0 0 0 0 0999 V2000\n 5.6177 1.1312 3.5155 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5999 0.3943 2.8471 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1628 0.0507 1.5150 C 0 0 1 0 0 0 0 0 0 0 0 0\n 4.2624 -0.6688 0.7573 O ... |
CHEMBL139835::en3_A4:S;A10:S;A11:R;A19:R;A21:S;A22:S;A24:R;A27:S | CHEMBL139835 | 3 | 1 | 6,452 | [
"\n RDKit 3D\n\n 58 62 0 0 0 0 0 0 0 0999 V2000\n 5.8707 0.9007 -0.5644 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9964 -0.4093 -0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3412 -1.3204 0.1355 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8500 0.2112 -0.2091 O ... |
CHEMBL1436::en4_A7:R;A23:R | CHEMBL1436 | 4 | 3 | 6,453 | [
"\n RDKit 3D\n\n 45 47 0 0 0 0 0 0 0 0999 V2000\n -1.9661 -2.7493 -1.3036 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0214 -1.6611 -0.6269 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3076 -1.0273 -0.7130 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5856 0.0041 -0.1118 C ... |
CHEMBL14249::en2_A10:R;A12:S;A15:S;A19:R;A27:R;A29:S | CHEMBL14249 | 2 | 4 | 6,456 | [
"\n RDKit 3D\n\n 47 49 0 0 0 0 0 0 0 0999 V2000\n -7.8164 -0.1650 1.2047 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8201 -0.0994 0.3570 C 0 0 0 0 0 3 0 0 0 0 0 0\n -7.2008 0.6525 -0.8017 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2280 0.9075 -1.7389 C ... |
CHEMBL14429::en0_A5:R;A17:S | CHEMBL14429 | 0 | 1 | 6,460 | [
"\n RDKit 3D\n\n 42 43 0 0 0 0 0 0 0 0999 V2000\n 2.7949 -0.5946 3.2175 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4815 -0.4356 2.8457 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4363 -0.1858 1.3143 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4765 -0.2272 0.5813 O ... |
CHEMBL142130::en0_A3:S;A7:R;A8:R;A16:R;A18:S;A19:S;A21:R;A24:S | CHEMBL142130 | 0 | 1 | 6,461 | [
"\n RDKit 3D\n\n 53 57 0 0 0 0 0 0 0 0999 V2000\n 3.6817 1.8027 -2.2083 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1540 0.8522 -0.8649 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1989 1.3516 -0.2705 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4172 -0.1176 -0.3224 C ... |
CHEMBL142130::en2_A3:S;A7:S;A8:R;A16:R;A18:S;A19:S;A21:R;A24:S | CHEMBL142130 | 2 | 1 | 6,462 | [
"\n RDKit 3D\n\n 53 57 0 0 0 0 0 0 0 0999 V2000\n -4.7826 1.4179 1.0953 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8083 0.0049 1.1119 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4101 -0.3755 2.0887 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3288 -0.2779 -0.3133 C ... |
CHEMBL14429::en1_A5:S;A17:S | CHEMBL14429 | 1 | 1 | 6,463 | [
"\n RDKit 3D\n\n 42 43 0 0 0 0 0 0 0 0999 V2000\n -4.1965 -2.1351 0.8281 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7948 -1.8354 1.5153 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9263 -0.8866 0.4881 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0753 -0.8963 -0.6963 O ... |
CHEMBL142130::en4_A3:S;A7:R;A8:S;A16:R;A18:S;A19:S;A21:R;A24:S | CHEMBL142130 | 4 | 1 | 6,464 | [
"\n RDKit 3D\n\n 53 57 0 0 0 0 0 0 0 0999 V2000\n -4.6998 1.9438 1.6383 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7533 0.5393 2.0063 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3446 0.4556 3.1072 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2646 -0.1206 0.7703 C ... |
CHEMBL14429::en2_A5:R;A17:R | CHEMBL14429 | 2 | 1 | 6,465 | [
"\n RDKit 3D\n\n 42 43 0 0 0 0 0 0 0 0999 V2000\n -3.6550 -1.5591 1.9157 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1327 -2.1768 1.7117 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5509 -1.1415 0.5656 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9884 -1.1031 -0.5215 O ... |
CHEMBL142130::en3_A3:R;A7:S;A8:R;A16:R;A18:S;A19:S;A21:R;A24:S | CHEMBL142130 | 3 | 1 | 6,466 | [
"\n RDKit 3D\n\n 53 57 0 0 0 0 0 0 0 0999 V2000\n -5.4660 -0.9350 -0.1133 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3210 -0.9801 -1.0627 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2927 -1.4493 -2.0665 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1291 0.2777 -0.9492 C ... |
CHEMBL1433::en1_A1:R;A14:S;A24:R;A28:R;A29:R;A31:R | CHEMBL1433 | 1 | 1 | 6,467 | [
"\n RDKit 3D\n\n 56 59 0 0 0 0 0 0 0 0999 V2000\n 2.0573 -2.4267 1.0397 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0926 -1.1079 0.9075 C 0 0 1 0 0 0 0 0 0 0 0 0\n 3.5124 -0.3464 0.6796 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6088 -0.7632 1.5417 C ... |
CHEMBL14429::en3_A5:S;A17:R | CHEMBL14429 | 3 | 1 | 6,468 | [
"\n RDKit 3D\n\n 42 43 0 0 0 0 0 0 0 0999 V2000\n 2.0621 0.7718 -2.5289 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6618 -0.6075 -1.6151 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7949 -0.7817 -0.4494 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2228 -1.6091 0.3928 O ... |
CHEMBL1436376::en0_A12:S | CHEMBL1436376 | 0 | 4 | 6,469 | [
"\n RDKit 3D\n\n 73 76 0 0 0 0 0 0 0 0999 V2000\n 7.3457 2.6327 3.1074 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2289 1.3502 2.3455 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5406 1.7640 1.2104 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0232 2.9129 0.8564 C ... |
CHEMBL14249::en3_A10:S;A12:S;A15:S;A19:R;A27:R;A29:S | CHEMBL14249 | 3 | 6 | 6,473 | [
"\n RDKit 3D\n\n 47 49 0 0 0 0 0 0 0 0999 V2000\n -7.0787 1.6680 1.9558 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2368 1.1996 0.9831 C 0 0 0 0 0 3 0 0 0 0 0 0\n -6.6541 1.7770 -0.2283 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8463 1.4583 -1.3021 C ... |
CHEMBL14249::en4_A10:R;A12:R;A15:R;A19:R;A27:R;A29:S | CHEMBL14249 | 4 | 5 | 6,479 | [
"\n RDKit 3D\n\n 47 49 0 0 0 0 0 0 0 0999 V2000\n -4.3289 3.2553 1.8921 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8449 1.8004 1.7186 C 0 0 0 0 0 3 0 0 0 0 0 0\n -3.7363 1.1288 2.7070 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3093 -0.1531 2.4140 C ... |
CHEMBL1433::en2_A1:S;A14:R;A24:R;A28:R;A29:R;A31:R | CHEMBL1433 | 2 | 1 | 6,484 | [
"\n RDKit 3D\n\n 56 59 0 0 0 0 0 0 0 0999 V2000\n 2.5775 -2.0158 0.9215 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4852 -1.5726 -0.3543 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.7203 -0.5044 -0.6414 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8551 -0.9950 -1.4154 C ... |
CHEMBL1433::en4_A1:S;A14:S;A24:S;A28:R;A29:R;A31:R | CHEMBL1433 | 4 | 1 | 6,485 | [
"\n RDKit 3D\n\n 56 59 0 0 0 0 0 0 0 0999 V2000\n 1.9328 2.0345 1.4124 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1551 0.3106 1.5584 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.5490 0.1711 1.0282 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6931 -0.1083 1.8737 C ... |
CHEMBL1436376::en1_A12:R | CHEMBL1436376 | 1 | 4 | 6,486 | [
"\n RDKit 3D\n\n 73 76 0 0 0 0 0 0 0 0999 V2000\n 4.0171 3.4007 3.8144 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0357 2.5801 3.0741 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8703 2.8043 1.7496 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8524 3.3117 1.1166 C ... |
CHEMBL1399124::en2_A15:R;A17:R;A33:S;A35:S;A36:S;A41:S | CHEMBL1399124 | 2 | 3 | 6,490 | [
"\n RDKit 3D\n\n 90 95 0 0 0 0 0 0 0 0999 V2000\n 11.1914 1.7187 1.4693 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0683 2.0551 0.1642 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3872 1.3144 -0.6510 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1614 1.1987 -0.4778 C ... |
CHEMBL1384::en1_A2:R;A4:R;A6:R;A7:R;A9:S;A11:S;A13:R;A16:S;A18:S;A20:S;A22:S;A25:S;A27:R;A29:S;A31:R | CHEMBL1384 | 1 | 3 | 6,493 | [
"\n RDKit 3D\n\n 69 71 0 0 0 0 0 0 0 0999 V2000\n 4.9768 3.3815 -0.1093 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3720 2.0128 -0.8002 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0980 0.9067 -0.0694 C 0 0 1 0 0 0 0 0 0 0 0 0\n 3.8227 0.8115 0.3424 O ... |
CHEMBL142652::en2_A2:S;A4:S;A22:R;A24:R;A26:S | CHEMBL142652 | 2 | 2 | 6,496 | [
"\n RDKit 3D\n\n 50 52 0 0 0 0 0 0 0 0999 V2000\n -4.1932 1.3846 -2.9766 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3552 0.0469 -2.0963 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7265 0.3911 -0.6914 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.5954 -0.9477 -0.1354 O ... |
CHEMBL1384::en2_A2:R;A4:R;A6:R;A7:R;A9:R;A11:R;A13:S;A16:R;A18:R;A20:R;A22:S;A25:S;A27:R;A29:R;A31:R | CHEMBL1384 | 2 | 4 | 6,498 | [
"\n RDKit 3D\n\n 69 71 0 0 0 0 0 0 0 0999 V2000\n 5.5796 1.7546 -1.6573 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0089 0.2781 -1.3088 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1639 0.5771 -0.0610 C 0 0 1 0 0 0 0 0 0 0 0 0\n 3.8307 -0.7845 0.2314 O ... |
CHEMBL1434::en1_A11:R;A13:R;A14:S;A26:R | CHEMBL1434 | 1 | 1 | 6,502 | [
"\n RDKit 3D\n\n 60 63 0 0 0 0 0 0 0 0999 V2000\n 3.7723 -2.5929 0.3569 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0049 -1.8799 -0.6570 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0168 -2.1367 -1.6115 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2068 -0.3326 -0.3028 C ... |
CHEMBL1442934::en1_A15:R;A17:R | CHEMBL1442934 | 1 | 6 | 6,503 | [
"\n RDKit 3D\n\n 60 59 0 0 0 0 0 0 0 0999 V2000\n -9.4292 -0.8295 0.8977 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.0244 -0.2758 1.1541 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3619 0.2485 -0.2066 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0439 1.1111 -0.1180 C ... |
CHEMBL1384::en3_A2:S;A4:R;A6:S;A7:R;A9:S;A11:S;A13:R;A16:R;A18:R;A20:S;A22:R;A25:R;A27:S;A29:R;A31:R | CHEMBL1384 | 3 | 3 | 6,509 | [
"\n RDKit 3D\n\n 69 71 0 0 0 0 0 0 0 0999 V2000\n -3.0839 -4.0664 -0.6228 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5137 -2.9256 -0.8074 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5663 -1.9360 -1.5770 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.9167 -0.9337 -2.3782 O ... |
CHEMBL1440::en2_A3:S;A12:S;A26:R;A29:R;A31:R | CHEMBL1440 | 2 | 1 | 6,512 | [
"\n RDKit 3D\n\n 56 59 0 0 0 0 0 0 0 0999 V2000\n -2.9158 -1.8313 2.1345 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3588 -0.9356 1.4487 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6832 -0.4009 1.8582 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3935 0.4251 1.4506 C ... |
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