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 |
|---|---|---|---|---|---|
CHEMBL8965::en1_A2:R;A7:S;A9:S;A11:S;A13:S;A15:R;A18:R;A22:R;A24:R;A29:R;A35:R;A38:S;A39:S | CHEMBL8965 | 1 | 1 | 51,954 | [
"\n RDKit 3D\n\n 92 94 0 0 0 0 0 0 0 0999 V2000\n 4.0926 -2.3143 4.1668 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5654 -1.5111 3.1872 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0676 -1.7303 1.8128 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.7330 -1.5858 1.8311 O ... |
CHEMBL95606::en0_A5:R;A7:R;A10:R;A12:S | CHEMBL95606 | 0 | 1 | 51,955 | [
"\n RDKit 3D\n\n 30 31 0 0 0 0 0 0 0 0999 V2000\n 4.7097 -1.0998 -0.2941 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5584 -0.7717 -0.2431 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5849 -0.9306 0.6528 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4493 -0.3949 0.5006 C ... |
CHEMBL95636::en2_A7:R;A9:S | CHEMBL95636 | 2 | 2 | 51,956 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n 6.2282 0.4824 -0.9528 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2324 -0.0722 0.5058 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0929 -0.8167 0.7404 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9685 -0.3284 0.1237 N ... |
CHEMBL94657::en3_A9:R;A11:R;A13:R;A18:S;A20:S;A22:S;A29:R | CHEMBL94657 | 3 | 1 | 51,958 | [
"\n RDKit 3D\n\n 76 78 0 0 0 0 0 0 0 0999 V2000\n 4.1644 0.5015 1.5769 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2758 -0.2354 0.6917 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6033 -0.8719 -0.3086 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9656 -1.4929 -0.6436 C ... |
CHEMBL96153::en1_A12:S | CHEMBL96153 | 1 | 4 | 51,959 | [
"\n RDKit 3D\n\n 59 62 0 0 0 0 0 0 0 0999 V2000\n -8.2920 0.5161 -0.8340 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3999 -0.4136 0.1583 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0204 -0.0083 0.1038 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2822 0.8309 -0.7472 C ... |
CHEMBL9509::en3_A5:R;A10:R;A22:R;A28:R | CHEMBL9509 | 3 | 1 | 51,963 | [
"\n RDKit 3D\n\n 57 61 0 0 0 0 0 0 0 0999 V2000\n -7.7447 1.1818 0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7340 2.0257 -0.0801 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3803 1.9527 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7710 0.6780 0.3314 C ... |
CHEMBL95606::en2_A5:R;A7:S;A10:R;A12:S | CHEMBL95606 | 2 | 1 | 51,964 | [
"\n RDKit 3D\n\n 30 31 0 0 0 0 0 0 0 0999 V2000\n 4.7482 0.1773 -0.1325 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5060 -0.2029 -0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6612 1.0767 -0.5185 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4358 0.7246 -0.6826 C ... |
CHEMBL9509::en0_A5:S;A10:S;A22:R;A28:R | CHEMBL9509 | 0 | 1 | 51,965 | [
"\n RDKit 3D\n\n 57 61 0 0 0 0 0 0 0 0999 V2000\n 7.5472 0.3327 1.6848 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5297 -0.8469 0.7890 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2808 -0.9183 0.3124 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2015 -0.3002 0.6606 C ... |
CHEMBL90555::en1_A2:R;A5:R;A19:R;A35:S;A36:R;A42:R;A47:R;A56:S;A57:R | CHEMBL90555 | 1 | 3 | 51,966 | [
"\n RDKit 3D\n\n116124 0 0 0 0 0 0 0 0999 V2000\n -6.6911 -4.4283 -0.8124 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2141 -3.2210 -1.1571 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0862 -1.9783 -0.0217 C 0 0 1 0 0 0 0 0 0 0 0 0\n -7.2491 -1.9459 0.6629 O ... |
CHEMBL96153::en0_A12:R | CHEMBL96153 | 0 | 3 | 51,969 | [
"\n RDKit 3D\n\n 59 62 0 0 0 0 0 0 0 0999 V2000\n 7.7861 2.1024 -0.7684 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2675 0.6741 -0.3630 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9442 0.8652 -0.2028 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1887 1.9233 -0.2901 C ... |
CHEMBL9509::en2_A5:S;A10:R;A22:R;A28:R | CHEMBL9509 | 2 | 1 | 51,972 | [
"\n RDKit 3D\n\n 57 61 0 0 0 0 0 0 0 0999 V2000\n -5.0147 2.5141 -1.3112 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9933 1.5452 -0.7083 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6667 0.5751 -0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3285 -0.0469 -0.0570 C ... |
CHEMBL95606::en4_A5:R;A7:R;A10:S;A12:S | CHEMBL95606 | 4 | 1 | 51,973 | [
"\n RDKit 3D\n\n 30 31 0 0 0 0 0 0 0 0999 V2000\n -5.1474 -0.0842 -1.0895 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7930 -0.2673 -0.5289 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8024 0.8233 -1.0466 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4764 0.7452 -0.5057 C ... |
CHEMBL9509::en4_A5:S;A10:S;A22:S;A28:R | CHEMBL9509 | 4 | 1 | 51,974 | [
"\n RDKit 3D\n\n 57 61 0 0 0 0 0 0 0 0999 V2000\n 5.0664 0.5946 -4.1461 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3236 0.9305 -2.7516 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6380 0.6511 -1.7319 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7771 -0.4085 -1.8395 C ... |
CHEMBL94657::en4_A9:S;A11:S;A13:S;A18:S;A20:S;A22:S;A29:R | CHEMBL94657 | 4 | 1 | 51,975 | [
"\n RDKit 3D\n\n 76 78 0 0 0 0 0 0 0 0999 V2000\n 4.7687 0.1469 -2.8871 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7423 -0.3638 -1.8306 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8944 -0.3352 -0.5275 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1804 -0.3403 0.2763 C ... |
CHEMBL95636::en3_A7:S;A9:S | CHEMBL95636 | 3 | 2 | 51,976 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n 7.3322 -0.6259 -0.0981 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2308 -0.0723 0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0609 -0.6811 0.4964 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0216 0.1307 0.8235 N ... |
CHEMBL96783::en1_A2:R;A6:R | CHEMBL96783 | 1 | 2 | 51,978 | [
"\n RDKit 3D\n\n 22 21 0 0 0 0 0 0 0 0999 V2000\n -2.9638 0.7147 -1.2889 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4902 0.7032 0.1545 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5414 -0.2624 0.5845 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.1094 -1.5280 0.2633 O ... |
CHEMBL972::en0_A5:R | CHEMBL972 | 0 | 1 | 51,980 | [
"\n RDKit 3D\n\n 31 31 0 0 0 0 0 0 0 0999 V2000\n 4.9082 1.3302 0.6048 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9232 0.6589 0.9495 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6639 0.2754 1.2441 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9579 0.0474 0.0353 N ... |
CHEMBL95606::en3_A5:S;A7:S;A10:R;A12:S | CHEMBL95606 | 3 | 1 | 51,981 | [
"\n RDKit 3D\n\n 30 31 0 0 0 0 0 0 0 0999 V2000\n 4.6472 0.9398 0.6827 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5155 0.2497 0.5057 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3372 -0.9502 0.4702 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1805 -1.4113 0.1376 C ... |
CHEMBL972::en1_A5:S | CHEMBL972 | 1 | 2 | 51,982 | [
"\n RDKit 3D\n\n 31 31 0 0 0 0 0 0 0 0999 V2000\n -2.8090 2.5484 0.5293 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8761 1.1770 0.4567 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1271 -0.0037 0.1863 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9578 -0.9586 0.5059 N ... |
CHEMBL91704::en4_A8:R;A19:S | CHEMBL91704 | 4 | 12 | 51,984 | [
"\n RDKit 3D\n\n 79 82 0 0 0 0 0 0 0 0999 V2000\n 5.5621 3.6042 -0.4268 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9606 2.2567 -0.8673 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6023 2.7380 -1.2272 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7345 2.7516 -0.0347 C ... |
CHEMBL96783::en3_A2:S;A6:S | CHEMBL96783 | 3 | 1 | 51,996 | [
"\n RDKit 3D\n\n 22 21 0 0 0 0 0 0 0 0999 V2000\n -3.1204 -1.2643 0.3752 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6174 -0.1238 0.4034 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1378 0.2786 0.8825 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.7340 1.6067 0.9831 O ... |
CHEMBL963::en1_A4:R;A13:R;A18:R;A20:S | CHEMBL963 | 1 | 1 | 51,997 | [
"\n RDKit 3D\n\n 41 45 0 0 0 0 0 0 0 0999 V2000\n -3.7438 -0.4767 -0.3869 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3127 -1.0490 0.1064 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5044 -1.4237 -0.9913 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4704 -0.5081 -1.7499 C ... |
CHEMBL94657::en0_A9:S;A11:S;A13:R;A18:S;A20:S;A22:S;A29:R | CHEMBL94657 | 0 | 1 | 51,998 | [
"\n RDKit 3D\n\n 76 78 0 0 0 0 0 0 0 0999 V2000\n 3.7055 0.5884 -1.7241 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2301 0.1198 -0.2664 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8553 -0.3295 0.7117 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2750 -0.9179 0.7226 C ... |
CHEMBL95636::en0_A7:R;A9:R | CHEMBL95636 | 0 | 2 | 51,999 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n 6.2899 1.1958 -0.4822 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1746 0.1430 0.7275 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1672 -0.7072 0.3673 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8935 -0.2678 0.5442 N ... |
CHEMBL96783::en0_A2:S;A4:S;A6:R | CHEMBL96783 | 0 | 1 | 52,001 | [
"\n RDKit 3D\n\n 22 21 0 0 0 0 0 0 0 0999 V2000\n -3.8962 0.0180 0.1422 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6068 -0.0482 0.9522 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3978 -0.4000 0.0821 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.5870 -1.8142 -0.1254 O ... |
CHEMBL96783::en2_A2:S;A4:R;A6:R | CHEMBL96783 | 2 | 1 | 52,002 | [
"\n RDKit 3D\n\n 22 21 0 0 0 0 0 0 0 0999 V2000\n -1.2745 1.9937 0.2604 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3588 1.0455 -0.8143 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1739 -0.2374 -0.5737 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.2375 -0.6880 0.1093 O ... |
CHEMBL95636::en1_A7:S;A9:R | CHEMBL95636 | 1 | 2 | 52,003 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n 5.8799 0.0971 1.7987 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1577 0.8437 1.2529 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7432 0.5572 1.1257 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8374 -0.7827 0.4675 N ... |
CHEMBL96172::en1_A4:S;A18:S;A25:R;A27:R;A29:R | CHEMBL96172 | 1 | 1 | 52,005 | [
"\n RDKit 3D\n\n 75 76 0 0 0 0 0 0 0 0999 V2000\n 0.4973 -3.8216 -0.0801 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3343 -3.1031 -0.7255 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0941 -1.7971 -1.3799 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5753 -1.2863 -1.4448 C ... |
CHEMBL8965::en0_A2:S;A7:R;A9:S;A11:S;A13:S;A15:S;A18:S;A22:S;A24:S;A29:R;A35:R;A38:R;A39:S | CHEMBL8965 | 0 | 2 | 52,006 | [
"\n RDKit 3D\n\n 92 94 0 0 0 0 0 0 0 0999 V2000\n -3.4436 2.0158 -2.8105 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3095 1.0104 -1.8334 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5886 1.9265 -0.5117 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.3253 1.8707 0.3009 O ... |
CHEMBL96172::en0_A4:R;A18:S;A25:R;A27:R;A29:R | CHEMBL96172 | 0 | 1 | 52,008 | [
"\n RDKit 3D\n\n 75 76 0 0 0 0 0 0 0 0999 V2000\n 0.6612 3.9301 -0.9786 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0296 2.8917 0.1383 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3343 1.8375 0.3970 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4744 0.9447 -0.2377 C ... |
CHEMBL90555::en4_A2:S;A5:R;A19:R;A35:S;A36:R;A42:R;A47:R;A56:S;A57:R | CHEMBL90555 | 4 | 3 | 52,009 | [
"\n RDKit 3D\n\n116124 0 0 0 0 0 0 0 0999 V2000\n 5.2573 -4.7085 3.0430 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4342 -4.8770 1.9225 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0839 -3.2430 1.4258 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.5927 -2.5193 2.4701 O ... |
CHEMBL90555::en2_A2:S;A5:S;A19:R;A35:S;A36:R;A42:R;A47:R;A56:S;A57:R | CHEMBL90555 | 2 | 3 | 52,012 | [
"\n RDKit 3D\n\n116124 0 0 0 0 0 0 0 0999 V2000\n -6.2260 -4.7762 -1.1417 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7585 -4.5138 -0.5783 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1529 -3.0952 -1.3928 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.0570 -3.4473 -2.7765 O ... |
CHEMBL991::en2_A4:S;A7:S | CHEMBL991 | 2 | 1 | 52,015 | [
"\n RDKit 3D\n\n 28 29 0 0 0 0 0 0 0 0999 V2000\n -3.2562 0.7855 1.8399 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5873 0.1901 0.6262 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2601 0.4460 0.3248 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6562 0.0393 -0.8874 N ... |
CHEMBL8965::en2_A2:R;A7:S;A9:R;A11:R;A13:R;A15:R;A18:R;A22:S;A24:S;A29:S;A35:R;A38:S;A39:R | CHEMBL8965 | 2 | 1 | 52,016 | [
"\n RDKit 3D\n\n 92 94 0 0 0 0 0 0 0 0999 V2000\n 6.2764 3.8625 -0.2319 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3655 2.1797 0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0095 1.9215 0.6449 C 0 0 1 0 0 0 0 0 0 0 0 0\n 4.1894 2.0122 -0.4596 O ... |
CHEMBL99::en1_A9:R | CHEMBL99 | 1 | 2 | 52,017 | [
"\n RDKit 3D\n\n 44 44 0 0 0 0 0 0 0 0999 V2000\n 2.3870 -1.3564 -1.6155 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9828 -0.8027 -0.3139 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3939 -0.1587 -0.2594 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3481 -0.1956 -1.2965 C ... |
CHEMBL8965::en3_A2:S;A7:S;A9:R;A11:R;A13:R;A15:R;A18:R;A22:R;A24:S;A29:R;A35:S;A38:R;A39:S | CHEMBL8965 | 3 | 1 | 52,019 | [
"\n RDKit 3D\n\n 92 94 0 0 0 0 0 0 0 0999 V2000\n 4.3673 3.6950 -2.6827 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0775 2.0291 -2.7353 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2055 1.4473 -1.4342 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.3596 1.9594 -0.4958 O ... |
CHEMBL963::en0_A4:R;A13:S;A18:R;A20:S | CHEMBL963 | 0 | 1 | 52,020 | [
"\n RDKit 3D\n\n 41 45 0 0 0 0 0 0 0 0999 V2000\n -3.6459 -1.3287 -0.8471 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1995 -1.0400 -0.7552 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8817 -0.0949 -1.9872 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3149 0.2275 -2.0716 C ... |
CHEMBL99::en0_A9:S | CHEMBL99 | 0 | 1 | 52,021 | [
"\n RDKit 3D\n\n 44 44 0 0 0 0 0 0 0 0999 V2000\n 2.9054 -1.6591 -0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0364 -0.3884 0.3939 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3378 0.5035 0.2017 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5195 -0.0820 -0.3536 C ... |
CHEMBL96172::en2_A4:R;A18:R;A25:R;A27:R;A29:R | CHEMBL96172 | 2 | 1 | 52,022 | [
"\n RDKit 3D\n\n 75 76 0 0 0 0 0 0 0 0999 V2000\n 0.5182 3.1909 -1.9264 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2240 2.6120 -0.4206 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8228 1.8045 0.1999 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9673 0.8986 -0.4124 C ... |
CHEMBL99::en4_A9:S | CHEMBL99 | 4 | 3 | 52,023 | [
"\n RDKit 3D\n\n 44 44 0 0 0 0 0 0 0 0999 V2000\n -1.9881 -0.9376 2.7663 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7399 0.0777 1.9969 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1764 0.2005 0.6272 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6974 -0.9243 0.0821 C ... |
CHEMBL99::en2_A9:S | CHEMBL99 | 2 | 4 | 52,026 | [
"\n RDKit 3D\n\n 44 44 0 0 0 0 0 0 0 0999 V2000\n 3.6467 1.1640 -0.7096 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6403 0.1824 0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0231 -0.6512 0.9860 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3204 -1.2037 1.2313 C ... |
CHEMBL996::en3_A2:S;A27:S | CHEMBL996 | 3 | 2 | 52,030 | [
"\n RDKit 3D\n\n 45 47 0 0 0 0 0 0 0 0999 V2000\n -1.9841 0.9235 -3.1087 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0508 1.3735 -2.0622 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8969 0.9492 -0.8453 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.9635 1.1810 -0.0254 N ... |
CHEMBL991::en1_A4:R;A7:R | CHEMBL991 | 1 | 1 | 52,032 | [
"\n RDKit 3D\n\n 28 29 0 0 0 0 0 0 0 0999 V2000\n -3.7914 1.1071 -0.5352 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7660 -0.1782 -0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4094 0.0596 -0.2850 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4708 -0.9838 0.0740 N ... |
CHEMBL991::en0_A4:S;A7:R | CHEMBL991 | 0 | 2 | 52,033 | [
"\n RDKit 3D\n\n 28 29 0 0 0 0 0 0 0 0999 V2000\n 3.6176 1.4472 0.6439 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6060 0.3625 0.2587 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5742 0.2461 1.0259 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6434 -0.6173 0.6053 N ... |
CHEMBL99::en3_A9:R | CHEMBL99 | 3 | 3 | 52,035 | [
"\n RDKit 3D\n\n 44 44 0 0 0 0 0 0 0 0999 V2000\n 2.8452 0.7623 0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0050 -0.6954 -0.6221 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2822 -0.8026 -1.3017 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6395 -0.7028 -0.9272 C ... |
CHEMBL9960::en0_A2:S | CHEMBL9960 | 0 | 3 | 52,038 | [
"\n RDKit 3D\n\n 50 53 0 0 0 0 0 0 0 0999 V2000\n -2.5276 -2.7977 -1.2760 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8458 -1.7261 -1.9118 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8862 -0.2559 -1.0132 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.4919 0.0441 -0.4948 N ... |
CHEMBL996::en2_A2:R;A27:S | CHEMBL996 | 2 | 3 | 52,041 | [
"\n RDKit 3D\n\n 45 47 0 0 0 0 0 0 0 0999 V2000\n 0.1213 -4.0938 0.3014 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9406 -3.4816 0.2561 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6961 -1.9285 -0.0920 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.8120 -1.4321 -0.6574 N ... |
CHEMBL99946::en0_A7:R;A15:S | CHEMBL99946 | 0 | 1 | 52,044 | [
"\n RDKit 3D\n\n 40 41 0 0 0 0 0 0 0 0999 V2000\n -1.6641 -2.3759 0.6869 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7647 -1.0738 1.0288 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7243 -0.1084 -0.2152 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8876 -0.0837 -0.9662 C ... |
CHEMBL8965::en4_A2:S;A7:R;A9:S;A11:S;A13:S;A15:S;A18:S;A22:R;A24:S;A29:R;A35:S;A38:R;A39:R | CHEMBL8965 | 4 | 2 | 52,045 | [
"\n RDKit 3D\n\n 92 94 0 0 0 0 0 0 0 0999 V2000\n -4.6990 4.9328 0.2646 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3248 3.3920 0.4778 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3714 2.5401 1.0518 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.2044 2.3477 0.1233 O ... |
CHEMBL991::en3_A4:R;A7:S | CHEMBL991 | 3 | 2 | 52,047 | [
"\n RDKit 3D\n\n 28 29 0 0 0 0 0 0 0 0999 V2000\n 3.5065 1.3540 0.8556 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5212 0.2422 0.4663 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3935 0.8913 -0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4802 0.0281 -0.5308 N ... |
CHEMBL90555::en0_A2:S;A5:R;A19:R;A35:S;A36:R;A42:R;A47:R;A56:S;A57:R | CHEMBL90555 | 0 | 3 | 52,049 | [
"\n RDKit 3D\n\n116124 0 0 0 0 0 0 0 0999 V2000\n -8.5764 0.7634 0.6600 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2029 0.7607 -0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0558 1.7093 0.7032 C 0 0 2 0 0 0 0 0 0 0 0 0\n -6.4587 2.9156 1.1874 O ... |
CHEMBL99946::en3_A7:S;A15:R | CHEMBL99946 | 3 | 2 | 52,052 | [
"\n RDKit 3D\n\n 40 41 0 0 0 0 0 0 0 0999 V2000\n -2.3589 1.4835 1.2270 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1054 -0.1975 1.0035 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6290 -0.2089 -0.3528 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5027 -0.0214 -1.4230 C ... |
CHEMBL96172::en4_A4:R;A18:S;A25:S;A27:R;A29:R | CHEMBL96172 | 4 | 1 | 52,054 | [
"\n RDKit 3D\n\n 75 76 0 0 0 0 0 0 0 0999 V2000\n 0.0831 4.6594 -0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5885 3.2334 0.4911 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0523 2.2253 0.4123 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4125 1.8429 -0.0532 C ... |
CHEMBL99701::en0_A1:S;A3:R;A23:R | CHEMBL99701 | 0 | 4 | 52,055 | [
"\n RDKit 3D\n\n 50 51 0 0 0 0 0 0 0 0999 V2000\n -1.6654 0.7401 -2.5987 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1433 0.5719 -1.0225 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.3339 0.8778 -0.9860 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0146 1.6057 0.0821 C ... |
CHEMBL94657::en1_A9:R;A11:S;A13:R;A18:S;A20:S;A22:S;A29:R | CHEMBL94657 | 1 | 1 | 52,059 | [
"\n RDKit 3D\n\n 76 78 0 0 0 0 0 0 0 0999 V2000\n 3.1052 -0.1582 -1.7984 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9151 -0.2441 -0.2266 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8562 0.1305 0.7169 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3716 0.2499 0.5274 C ... |
CHEMBL996::en1_A2:S;A27:R | CHEMBL996 | 1 | 2 | 52,060 | [
"\n RDKit 3D\n\n 45 47 0 0 0 0 0 0 0 0999 V2000\n -1.9801 -3.6599 0.3357 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2030 -2.4797 0.4802 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0933 -1.3807 0.5151 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.4894 -0.1111 0.8440 N ... |
CHEMBL99701::en3_A1:R;A3:S;A23:R | CHEMBL99701 | 3 | 4 | 52,062 | [
"\n RDKit 3D\n\n 50 51 0 0 0 0 0 0 0 0999 V2000\n 1.3477 -0.2106 3.3335 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8450 -0.2591 2.0325 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.5299 0.2912 2.1342 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1436 0.2020 0.8431 C ... |
CHEMBL99701::en2_A1:S;A3:S;A23:R | CHEMBL99701 | 2 | 7 | 52,066 | [
"\n RDKit 3D\n\n 50 51 0 0 0 0 0 0 0 0999 V2000\n -1.5096 -2.2255 -2.1040 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8923 -1.3603 -1.0291 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.4447 -1.5596 -0.5653 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3949 -0.5981 0.0456 C ... |
CHEMBL99701::en1_A1:R;A3:R;A23:R | CHEMBL99701 | 1 | 5 | 52,073 | [
"\n RDKit 3D\n\n 50 51 0 0 0 0 0 0 0 0999 V2000\n -1.9106 -2.9595 -1.3510 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3705 -1.9057 -0.4917 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.1096 -1.6271 -0.5137 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7416 -0.5480 0.2417 C ... |
CHEMBL99701::en4_A1:S;A3:R;A23:S | CHEMBL99701 | 4 | 6 | 52,078 | [
"\n RDKit 3D\n\n 50 51 0 0 0 0 0 0 0 0999 V2000\n -0.9201 -2.1082 -1.2169 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6863 -1.0072 -0.3120 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.7267 -0.6490 0.0842 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1714 0.6571 0.4924 C ... |
CHEMBL996::en0_A2:R;A27:R | CHEMBL996 | 0 | 2 | 52,084 | [
"\n RDKit 3D\n\n 45 47 0 0 0 0 0 0 0 0999 V2000\n 1.0836 1.0373 2.3856 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6385 1.0353 1.1876 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7564 0.1582 0.3316 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.1814 -0.3489 0.1162 N ... |
CHEMBL9960::en1_A2:R | CHEMBL9960 | 1 | 4 | 52,086 | [
"\n RDKit 3D\n\n 50 53 0 0 0 0 0 0 0 0999 V2000\n 2.9891 1.2153 -2.5410 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4246 -0.1565 -1.5306 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0253 0.3077 -0.0910 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.6714 0.4390 -0.0337 N ... |
CHEMBL982::en0_A4:R;A6:S;A15:R;A23:R | CHEMBL982 | 0 | 1 | 52,090 | [
"\n RDKit 3D\n\n 50 55 0 0 0 0 0 0 0 0999 V2000\n -4.3430 -2.3740 -0.6322 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1275 -1.9842 -0.1543 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4009 -2.1980 1.1104 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0596 -1.4441 1.4773 C ... |
CHEMBL99946::en1_A7:S;A15:S | CHEMBL99946 | 1 | 1 | 52,091 | [
"\n RDKit 3D\n\n 40 41 0 0 0 0 0 0 0 0999 V2000\n 1.9570 -1.1853 1.3083 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6645 -1.4959 -0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8193 -0.0311 -0.7946 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0509 0.0696 -1.6729 C ... |
CHEMBL99946::en2_A7:R;A15:R | CHEMBL99946 | 2 | 2 | 52,092 | [
"\n RDKit 3D\n\n 40 41 0 0 0 0 0 0 0 0999 V2000\n 1.6055 0.8385 2.1099 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6227 -0.7203 1.5235 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0114 -0.4418 0.1216 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4928 -0.2540 -0.2082 C ... |
CHEMBL977::en1_A1:S;A10:S;A11:S;A12:R;A15:R;A17:R;A20:R | CHEMBL977 | 1 | 3 | 52,094 | [
"\n RDKit 3D\n\n 67 70 0 0 0 0 0 0 0 0999 V2000\n -4.3232 1.4527 -1.9929 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8638 0.6768 -0.5118 C 0 0 1 0 0 0 0 0 0 0 0 0\n -4.1875 1.8790 0.6119 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6035 2.0738 0.7497 C ... |
CHEMBL977::en4_A1:R;A10:S;A11:R;A12:R;A15:R;A17:R;A20:R | CHEMBL977 | 4 | 3 | 52,097 | [
"\n RDKit 3D\n\n 67 70 0 0 0 0 0 0 0 0999 V2000\n -2.9493 -1.2626 -2.6243 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6672 -1.5074 -0.9920 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.4290 -2.7485 -0.5562 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5200 -3.6808 -0.9231 C ... |
CHEMBL982::en1_A4:S;A6:S;A15:R;A23:R | CHEMBL982 | 1 | 1 | 52,100 | [
"\n RDKit 3D\n\n 50 55 0 0 0 0 0 0 0 0999 V2000\n -3.6391 -2.1333 1.4270 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6365 -2.1534 0.5964 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4348 -2.8608 0.3608 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0246 -2.1829 0.4029 C ... |
CHEMBL977::en0_A1:R;A10:S;A11:S;A12:R;A15:R;A17:R;A20:R | CHEMBL977 | 0 | 3 | 52,101 | [
"\n RDKit 3D\n\n 67 70 0 0 0 0 0 0 0 0999 V2000\n -3.4958 2.2817 -0.6156 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7260 0.6422 -0.0873 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.5719 0.1828 -1.1643 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8143 0.8659 -1.3811 C ... |
CHEMBL96172::en3_A4:S;A18:R;A25:R;A27:R;A29:R | CHEMBL96172 | 3 | 1 | 52,104 | [
"\n RDKit 3D\n\n 75 76 0 0 0 0 0 0 0 0999 V2000\n 0.0871 4.1760 1.5491 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1127 3.3940 0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7917 2.8474 -0.3533 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2114 2.3747 0.1696 C ... |
CHEMBL977::en2_A1:R;A10:R;A11:S;A12:R;A15:R;A17:R;A20:R | CHEMBL977 | 2 | 4 | 52,105 | [
"\n RDKit 3D\n\n 67 70 0 0 0 0 0 0 0 0999 V2000\n -3.2211 -2.4712 0.7762 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6260 -1.3397 0.2858 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.8118 -0.6976 1.1215 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6018 0.3218 0.4546 C ... |
CHEMBL90555::en3_A2:R;A5:S;A19:R;A35:S;A36:R;A42:R;A47:R;A56:S;A57:R | CHEMBL90555 | 3 | 3 | 52,109 | [
"\n RDKit 3D\n\n116124 0 0 0 0 0 0 0 0999 V2000\n -4.4746 3.2996 3.8909 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0876 1.7698 3.7517 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2947 1.6488 2.2707 C 0 0 1 0 0 0 0 0 0 0 0 0\n -5.8622 2.7424 1.6862 O ... |
CHEMBL989::en4_A4:R;A6:R;A7:R;A9:S;A17:S;A19:S;A21:R;A24:S;A26:S | CHEMBL989 | 4 | 1 | 52,112 | [
"\n RDKit 3D\n\n 62 66 0 0 0 0 0 0 0 0999 V2000\n -2.5865 3.2884 -1.0573 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1112 1.9018 -0.2205 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5764 2.3545 0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2891 1.8547 0.9712 O ... |
CHEMBL977::en3_A1:S;A10:R;A11:S;A12:R;A15:R;A17:R;A20:R | CHEMBL977 | 3 | 3 | 52,113 | [
"\n RDKit 3D\n\n 67 70 0 0 0 0 0 0 0 0999 V2000\n -3.8220 -1.0401 -2.2676 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3761 -0.6217 -0.7943 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.6227 1.1115 -0.8367 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9843 1.4080 -1.1964 C ... |
CHEMBL92::en1_A4:S;A7:S;A9:R;A11:R;A15:S;A20:R;A24:S;A26:S;A42:R;A44:R;A54:R | CHEMBL92 | 1 | 5 | 52,116 | [
"\n RDKit 3D\n\n111116 0 0 0 0 0 0 0 0999 V2000\n -6.9480 1.5727 -0.9386 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5749 0.5902 -0.8386 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4446 -0.3453 -1.1826 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4589 1.5367 -0.4333 O ... |
CHEMBL989::en3_A4:S;A6:S;A7:S;A9:S;A17:S;A19:S;A21:R;A24:S;A26:S | CHEMBL989 | 3 | 1 | 52,121 | [
"\n RDKit 3D\n\n 62 66 0 0 0 0 0 0 0 0999 V2000\n 5.0453 0.2241 -1.4238 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6503 -0.2340 -1.5691 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3957 -0.0610 -3.0763 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4075 -1.3073 -0.9546 O ... |
CHEMBL989::en1_A4:S;A6:R;A7:S;A9:S;A17:S;A19:S;A21:R;A24:S;A26:S | CHEMBL989 | 1 | 1 | 52,122 | [
"\n RDKit 3D\n\n 62 66 0 0 0 0 0 0 0 0999 V2000\n 4.9195 -0.2552 -1.5560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5316 -0.8366 -1.3907 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1563 -1.3927 -2.6520 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4260 -1.4501 -0.2188 O ... |
CHEMBL92::en3_A4:R;A7:S;A9:S;A11:R;A15:S;A20:S;A24:S;A26:S;A42:S;A44:S;A54:S | CHEMBL92 | 3 | 6 | 52,123 | [
"\n RDKit 3D\n\n111116 0 0 0 0 0 0 0 0999 V2000\n -7.5067 0.4605 -2.3602 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9588 0.8279 -0.9387 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6362 1.3045 -0.0145 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5050 1.1654 -0.9817 O ... |
CHEMBL92::en2_A4:R;A7:R;A9:S;A11:S;A15:S;A20:S;A24:S;A26:S;A42:R;A44:R;A54:S | CHEMBL92 | 2 | 5 | 52,129 | [
"\n RDKit 3D\n\n111116 0 0 0 0 0 0 0 0999 V2000\n -1.0565 -4.5049 1.3596 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2586 -3.2298 1.3621 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3993 -2.1406 1.4005 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4528 -2.8332 1.2025 O ... |
CHEMBL989::en0_A4:R;A6:R;A7:S;A9:S;A17:S;A19:S;A21:R;A24:S;A26:S | CHEMBL989 | 0 | 1 | 52,134 | [
"\n RDKit 3D\n\n 62 66 0 0 0 0 0 0 0 0999 V2000\n -4.8831 0.0182 -2.1554 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3118 -0.5661 -2.0299 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9350 -1.2320 -3.2296 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3643 0.7559 -2.0400 O ... |
CHEMBL989::en2_A4:R;A6:S;A7:S;A9:S;A17:S;A19:S;A21:R;A24:S;A26:S | CHEMBL989 | 2 | 1 | 52,135 | [
"\n RDKit 3D\n\n 62 66 0 0 0 0 0 0 0 0999 V2000\n -2.1341 2.8831 -1.2580 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9183 1.5199 -0.6898 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3000 1.8175 -1.2935 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8796 1.7010 0.7108 O ... |
CHEMBL92::en4_A4:R;A7:R;A9:R;A11:S;A15:R;A20:S;A24:R;A26:R;A42:R;A44:S;A54:R | CHEMBL92 | 4 | 5 | 52,136 | [
"\n RDKit 3D\n\n111116 0 0 0 0 0 0 0 0999 V2000\n -2.4320 -4.3650 0.6178 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6153 -3.1282 1.0909 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9622 -2.2865 1.9015 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5283 -2.4766 0.3671 O ... |
CHEMBL92::en0_A4:R;A7:R;A9:R;A11:R;A15:R;A20:R;A24:R;A26:S;A42:R;A44:R;A54:S | CHEMBL92 | 0 | 6 | 52,141 | [
"\n RDKit 3D\n\n111116 0 0 0 0 0 0 0 0999 V2000\n 0.0563 -3.7792 -0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5156 -2.6646 0.2808 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1004 -1.4221 0.5218 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7259 -2.6198 0.2539 O ... |
CHEMBL4650827::en0_A26:S;A29:S | CHEMBL4650827 | 0 | 7 | 52,147 | [
"\n RDKit 3D\n\n 91 95 0 0 0 0 0 0 0 0999 V2000\n -7.6638 -3.2368 -0.7377 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7958 -2.5682 0.3497 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6539 -0.9719 -0.1065 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3875 -0.6341 -0.6313 C ... |
CHEMBL4650827::en1_A26:R;A29:R | CHEMBL4650827 | 1 | 6 | 52,154 | [
"\n RDKit 3D\n\n 91 95 0 0 0 0 0 0 0 0999 V2000\n -9.3696 -0.3585 -1.0593 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.1082 -0.2684 -0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9003 -0.8485 -0.3205 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6524 -0.3542 -0.7431 C ... |
CHEMBL3833378::en1_A0:R;A1:S;A4:R;A11:S;A12:S;A20:R;A27:S;A36:S;A37:S;A44:R;A46:S;A48:S;A50:S;A60:R;A63:S;A64:R;A65:S | CHEMBL3833378 | 1 | 4 | 52,160 | [
"\n RDKit 3D\n\n122132 0 0 0 0 0 0 0 0999 V2000\n -4.0874 -0.4572 -1.8191 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.7636 0.0143 -1.0786 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.4378 -0.2974 -1.6609 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8344 2.0671 -0.8974 S ... |
CHEMBL5314951::en0_A9:S | CHEMBL5314951 | 0 | 11 | 52,164 | [
"\n RDKit 3D\n\n123131 0 0 0 0 0 0 0 0999 V2000\n -9.8548 0.8080 3.0674 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.3577 1.0893 1.8433 C 0 0 0 0 0 0 0 0 0 0 0 0\n -11.8543 1.1865 1.8447 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.8094 2.6880 1.5491 C ... |
CHEMBL443684::en0_A34:R | CHEMBL443684 | 0 | 20 | 52,175 | [
"\n RDKit 3D\n\n120126 0 0 0 0 0 0 0 0999 V2000\n 11.0631 -3.1561 -0.3612 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4144 -3.0502 -1.5647 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5484 -4.0474 -2.4956 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1494 -1.6252 -2.2456 C ... |
CHEMBL4862963::en1_A7:R;A10:R;A37:R | CHEMBL4862963 | 1 | 19 | 52,195 | [
"\n RDKit 3D\n\n101108 0 0 0 0 0 0 0 0999 V2000\n -15.8492 -4.8034 -1.8008 N 0 0 0 0 0 0 0 0 0 0 0 0\n -15.0378 -4.1227 -1.5569 C 0 0 0 0 0 0 0 0 0 0 0 0\n -14.0841 -2.8502 -1.4105 C 0 0 0 0 0 0 0 0 0 0 0 0\n -12.6315 -3.1452 -1.4864 C ... |
CHEMBL5314951::en1_A9:R | CHEMBL5314951 | 1 | 14 | 52,214 | [
"\n RDKit 3D\n\n123131 0 0 0 0 0 0 0 0999 V2000\n -11.6175 -3.1538 1.2737 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.2368 -3.0508 0.6167 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.2566 -4.0334 0.6622 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.4267 -1.6407 1.1486 C ... |
CHEMBL443684::en1_A34:S | CHEMBL443684 | 1 | 19 | 52,228 | [
"\n RDKit 3D\n\n120126 0 0 0 0 0 0 0 0999 V2000\n -11.9214 3.2912 -2.7759 C 0 0 0 0 0 0 0 0 0 0 0 0\n -11.6079 2.0162 -1.6085 C 0 0 0 0 0 0 0 0 0 0 0 0\n -12.1710 2.7089 -0.2846 C 0 0 0 0 0 0 0 0 0 0 0 0\n -12.1672 0.8714 -2.0431 C ... |
CHEMBL4862963::en3_A7:S;A10:R;A37:S | CHEMBL4862963 | 3 | 12 | 52,247 | [
"\n RDKit 3D\n\n101108 0 0 0 0 0 0 0 0999 V2000\n 17.5835 -2.2711 0.9935 N 0 0 0 0 0 0 0 0 0 0 0 0\n 16.6351 -2.0062 0.9303 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.3862 -1.2218 0.7385 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.5730 -1.1790 1.8067 C ... |
CHEMBL4862963::en0_A7:S;A10:S;A37:R | CHEMBL4862963 | 0 | 11 | 52,259 | [
"\n RDKit 3D\n\n101108 0 0 0 0 0 0 0 0999 V2000\n -17.9526 3.6299 -1.5301 N 0 0 0 0 0 0 0 0 0 0 0 0\n -16.8319 3.1426 -1.0225 C 0 0 0 0 0 0 0 0 0 0 0 0\n -15.5344 3.0160 -0.5120 C 0 0 0 0 0 0 0 0 0 0 0 0\n -15.1729 3.1662 0.8430 C ... |
CHEMBL4862963::en2_A7:R;A10:S;A37:S | CHEMBL4862963 | 2 | 11 | 52,270 | [
"\n RDKit 3D\n\n101108 0 0 0 0 0 0 0 0999 V2000\n 13.7290 -5.8265 -3.4451 N 0 0 0 0 0 0 0 0 0 0 0 0\n 13.0842 -5.3670 -2.7518 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2080 -4.3552 -2.0233 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2860 -4.9912 -1.2607 C ... |
CHEMBL4297065::en1_A2:R;A6:R;A8:S;A11:R;A15:R;A18:R;A19:S;A22:S;A23:R;A24:S;A25:S;A29:R;A31:S;A33:R;A35:R;A43:S;A47:S;A48:R;A50:R;A55:S;A59:S;A61:S;A64:R;A68:S;A69:R;A73:R;A75:R;A76:S;A77:S;A78:S;A80:S;A86:S;A89:R;A92:S;A95:S;A96:R;A98:R;A99:R;A100:R | CHEMBL4297065 | 1 | 20 | 52,281 | [
"\n RDKit 3D\n\n237249 0 0 0 0 0 0 0 0999 V2000\n -3.2011 -7.0398 -2.8005 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8749 -6.4542 -1.4200 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6527 -4.9249 -1.3611 C 0 0 2 0 0 0 0 0 0 0 0 0\n -5.0788 -5.2148 -1.2449 C ... |
CHEMBL5314528::en1_A6:R;A10:S;A34:S | CHEMBL5314528 | 1 | 11 | 52,301 | [
"\n RDKit 3D\n\n113119 0 0 0 0 0 0 0 0999 V2000\n -11.5299 4.9470 1.4259 C 0 0 0 0 0 0 0 0 0 0 0 0\n -12.3878 4.1101 0.7049 O 0 0 0 0 0 0 0 0 0 0 0 0\n -12.2523 2.9942 0.4958 C 0 0 0 0 0 0 0 0 0 0 0 0\n -11.1756 2.1503 1.0194 C ... |
CHEMBL5314528::en0_A6:S;A10:S;A34:R | CHEMBL5314528 | 0 | 12 | 52,312 | [
"\n RDKit 3D\n\n113119 0 0 0 0 0 0 0 0999 V2000\n -12.9297 4.0304 -2.7784 C 0 0 0 0 0 0 0 0 0 0 0 0\n -13.5614 3.4806 -1.5171 O 0 0 0 0 0 0 0 0 0 0 0 0\n -13.1299 2.6243 -0.8038 C 0 0 0 0 0 0 0 0 0 0 0 0\n -11.9537 1.7931 -1.1087 C ... |
CHEMBL5314579::en1_A9:S;A11:R | CHEMBL5314579 | 1 | 3 | 52,324 | [
"\n RDKit 3D\n\n 75 81 0 0 0 0 0 0 0 0999 V2000\n -4.7987 -0.1588 -4.8292 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5533 -0.4856 -4.0554 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4027 -0.2602 -4.7876 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1566 -0.4157 -4.1880 C ... |
CHEMBL5314579::en0_A9:R;A11:S | CHEMBL5314579 | 0 | 3 | 52,327 | [
"\n RDKit 3D\n\n 75 81 0 0 0 0 0 0 0 0999 V2000\n 3.6682 2.2705 -4.2079 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7600 1.5726 -3.3618 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5479 2.0414 -3.8015 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6044 1.5377 -3.1358 C ... |
CHEMBL4802151::en1_A31:S | CHEMBL4802151 | 1 | 20 | 52,330 | [
"\n RDKit 3D\n\n150157 0 0 0 0 0 0 0 0999 V2000\n -12.6526 -2.3353 -0.9186 C 0 0 0 0 0 0 0 0 0 0 0 0\n -11.8319 -1.2993 -0.4292 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.4943 -0.9592 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.2864 -2.3345 0.2880 S ... |
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