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 |
|---|---|---|---|---|---|
CHEMBL1184904::en4_A13:S;A16:S;A19:S;A21:R;A26:S;A31:R | CHEMBL1184904 | 4 | 1 | 1,586 | [
"\n RDKit 3D\n\n 87 88 0 0 0 0 0 0 0 0999 V2000\n 4.5018 0.7112 -4.2381 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5752 -0.0139 -3.4334 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4054 -0.8391 -2.3799 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7188 -0.3519 -1.0247 N ... |
CHEMBL114::en2_A7:S;A9:R;A14:S;A18:S;A20:S;A31:S | CHEMBL114 | 2 | 16 | 1,587 | [
"\n RDKit 3D\n\n 99103 0 0 0 0 0 0 0 0999 V2000\n -3.0738 3.1099 2.4274 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4920 3.0987 1.0992 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3937 3.9842 0.2265 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6586 4.1124 1.0962 C ... |
CHEMBL1192519::en3_A7:S;A9:S | CHEMBL1192519 | 3 | 2 | 1,603 | [
"\n RDKit 3D\n\n 53 55 0 0 0 0 0 0 0 0999 V2000\n -4.3433 -2.8635 1.1228 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9337 -2.8921 0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6950 -3.6722 -0.7831 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6891 -1.3505 -0.5912 C ... |
CHEMBL1192519::en0_A7:R;A9:R | CHEMBL1192519 | 0 | 4 | 1,605 | [
"\n RDKit 3D\n\n 53 55 0 0 0 0 0 0 0 0999 V2000\n -2.5762 4.2350 -0.1217 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0581 2.9874 0.3762 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8125 2.7510 0.0711 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7034 2.2212 1.2843 C ... |
CHEMBL1189257::en0_A1:S;A6:R;A12:S;A13:S;A17:R | CHEMBL1189257 | 0 | 1 | 1,609 | [
"\n RDKit 3D\n\n 34 35 0 0 0 0 0 0 0 0999 V2000\n 3.9242 0.6065 -0.6386 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5452 0.8120 -0.6975 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.1635 2.1765 0.0999 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7496 -0.1940 -0.3770 C ... |
CHEMBL1178861::en2_A1:R;A8:R | CHEMBL1178861 | 2 | 14 | 1,610 | [
"\n RDKit 3D\n\n 74 79 0 0 0 0 0 0 0 0999 V2000\n 2.6978 -1.8764 -2.8238 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7364 -1.5381 -1.2921 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.6008 -0.3448 -1.0535 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3671 -0.9683 -1.1398 N ... |
CHEMBL1167::en4_A2:R;A3:S;A5:R;A8:S;A10:S;A15:S;A18:R;A20:R;A21:R | CHEMBL1167 | 4 | 1 | 1,624 | [
"\n RDKit 3D\n\n 47 49 0 0 0 0 0 0 0 0999 V2000\n -5.1436 -1.7869 -0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7373 -2.1893 -0.5139 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6565 -1.1922 0.1117 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.8131 0.2912 -0.1058 C ... |
CHEMBL1186894::en2_A3:S;A14:S;A16:R;A18:S;A20:R | CHEMBL1186894 | 2 | 1 | 1,625 | [
"\n RDKit 3D\n\n 60 64 0 0 0 0 0 0 0 0999 V2000\n -0.7970 -5.1994 -0.9400 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6913 -3.9407 -1.1969 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6532 -3.1101 -1.5071 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7849 -3.0531 -1.1220 C ... |
CHEMBL1186581::en0_A8:S;A9:S;A12:R;A14:S | CHEMBL1186581 | 0 | 1 | 1,626 | [
"\n RDKit 3D\n\n 53 57 0 0 0 0 0 0 0 0999 V2000\n 7.1418 1.6207 -0.2636 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7851 1.0265 -0.1486 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0693 1.2590 1.0174 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8223 0.8484 1.0162 C ... |
CHEMBL1186894::en3_A3:R;A14:S;A16:R;A18:S;A20:R | CHEMBL1186894 | 3 | 1 | 1,627 | [
"\n RDKit 3D\n\n 60 64 0 0 0 0 0 0 0 0999 V2000\n -0.1197 4.7371 2.6253 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3093 3.5671 1.6377 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4229 3.2759 1.5153 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7407 3.3994 0.6843 C ... |
CHEMBL1192519::en1_A7:S;A9:R | CHEMBL1192519 | 1 | 3 | 1,628 | [
"\n RDKit 3D\n\n 53 55 0 0 0 0 0 0 0 0999 V2000\n -4.7215 -1.4752 2.1556 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3391 -2.5322 1.4774 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0597 -3.3987 1.2520 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9765 -2.3705 0.6126 C ... |
CHEMBL1189257::en2_A1:S;A6:S;A12:S;A13:S;A17:R | CHEMBL1189257 | 2 | 1 | 1,631 | [
"\n RDKit 3D\n\n 34 35 0 0 0 0 0 0 0 0999 V2000\n 3.5313 -0.6690 0.5568 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1121 0.4968 0.1801 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.7934 1.7584 0.9409 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6932 0.7253 0.3210 C ... |
CHEMBL1192519::en2_A7:R;A9:S | CHEMBL1192519 | 2 | 3 | 1,632 | [
"\n RDKit 3D\n\n 53 55 0 0 0 0 0 0 0 0999 V2000\n -5.1835 -0.5533 -1.6291 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5720 -1.8262 -1.5929 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2171 -2.7359 -1.8472 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9783 -1.9240 -1.4351 C ... |
CHEMBL1189257::en3_A1:R;A6:S;A12:S;A13:S;A17:R | CHEMBL1189257 | 3 | 1 | 1,635 | [
"\n RDKit 3D\n\n 34 35 0 0 0 0 0 0 0 0999 V2000\n 3.6670 0.4322 -0.6128 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0863 -0.4166 0.7153 C 0 0 1 0 0 0 0 0 0 0 0 0\n 3.6847 0.2011 1.9813 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7237 0.1798 0.6918 C ... |
CHEMBL1178861::en0_A1:R;A8:S | CHEMBL1178861 | 0 | 9 | 1,636 | [
"\n RDKit 3D\n\n 74 79 0 0 0 0 0 0 0 0999 V2000\n -3.2256 -0.0025 -1.8195 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5542 0.2751 -0.3261 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.9313 -0.3642 0.8241 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5924 0.0514 1.3582 N ... |
CHEMBL119443::en0_A1:R;A7:R;A20:S | CHEMBL119443 | 0 | 1 | 1,645 | [
"\n RDKit 3D\n\n 47 50 0 0 0 0 0 0 0 0999 V2000\n 3.8702 1.3411 1.3076 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8215 0.2990 0.1438 C 0 0 2 0 0 0 0 0 0 0 0 0\n 4.0455 1.3597 -1.1336 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4417 1.7819 -1.3090 O ... |
CHEMBL119443::en2_A1:R;A7:S;A20:S | CHEMBL119443 | 2 | 1 | 1,646 | [
"\n RDKit 3D\n\n 47 50 0 0 0 0 0 0 0 0999 V2000\n 5.2812 0.7029 1.0302 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2624 0.4368 0.0910 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.8658 2.0563 -0.3880 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6729 2.0098 -0.9911 O ... |
CHEMBL1189257::en1_A1:R;A6:R;A12:S;A13:S;A17:R | CHEMBL1189257 | 1 | 1 | 1,647 | [
"\n RDKit 3D\n\n 34 35 0 0 0 0 0 0 0 0999 V2000\n 3.6123 0.4925 1.3212 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3193 0.8003 1.0020 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.3394 1.8201 -0.2222 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4721 -0.2005 0.8362 C ... |
CHEMBL1193948::en0_A14:R;A17:R | CHEMBL1193948 | 0 | 4 | 1,648 | [
"\n RDKit 3D\n\n 54 56 0 0 0 0 0 0 0 0999 V2000\n -4.7021 0.6276 1.9992 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4563 -0.8146 1.8599 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3783 -0.9891 0.4816 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1404 -0.4491 -0.3660 C ... |
CHEMBL1186894::en1_A3:R;A14:R;A16:R;A18:S;A20:R | CHEMBL1186894 | 1 | 1 | 1,652 | [
"\n RDKit 3D\n\n 60 64 0 0 0 0 0 0 0 0999 V2000\n 0.7361 -4.7852 -0.5078 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1419 -3.8383 -1.0902 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5196 -3.1956 -2.1675 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9176 -3.0376 -0.3129 C ... |
CHEMBL1193886::en1_A11:S | CHEMBL1193886 | 1 | 10 | 1,653 | [
"\n RDKit 3D\n\n 57 59 0 0 0 0 0 0 0 0999 V2000\n 6.1415 3.2951 1.3383 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0746 3.4069 -0.3369 S 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6664 4.9785 -0.5524 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3371 3.1158 -1.0029 O ... |
CHEMBL119443::en4_A1:R;A7:R;A20:R | CHEMBL119443 | 4 | 1 | 1,663 | [
"\n RDKit 3D\n\n 47 50 0 0 0 0 0 0 0 0999 V2000\n 5.6153 0.7408 0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6486 -0.4661 0.6160 C 0 0 2 0 0 0 0 0 0 0 0 0\n 5.1265 -1.6876 0.2833 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3603 -2.1001 0.9938 O ... |
CHEMBL1193948::en3_A14:S;A17:S | CHEMBL1193948 | 3 | 4 | 1,664 | [
"\n RDKit 3D\n\n 54 56 0 0 0 0 0 0 0 0999 V2000\n 3.4900 -0.5069 -1.6831 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8817 0.0612 -1.4173 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8440 1.1741 -0.3120 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4361 2.3424 -0.5353 C ... |
CHEMBL1189679::en0_A8:S;A14:R | CHEMBL1189679 | 0 | 1 | 1,668 | [
"\n RDKit 3D\n\n 46 50 0 0 0 0 0 0 0 0999 V2000\n -0.6506 2.0276 -2.1113 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0274 0.9324 -1.4281 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5338 0.9971 -1.5231 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2887 1.5503 -2.5894 C ... |
CHEMBL1094982::en3_A3:S;A4:R;A14:R;A24:S;A34:S;A44:R | CHEMBL1094982 | 3 | 2 | 1,669 | [
"\n RDKit 3D\n\n 90 96 0 0 0 0 0 0 0 0999 V2000\n 1.9638 -2.5327 -1.0284 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3930 -2.5328 0.2142 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9399 -1.3023 0.9657 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8613 -0.6955 0.4720 C ... |
CHEMBL1190199::en1_A17:R;A22:S | CHEMBL1190199 | 1 | 6 | 1,671 | [
"\n RDKit 3D\n\n 61 64 0 0 0 0 0 0 0 0999 V2000\n -0.0219 -1.4696 1.2229 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0662 -1.0788 0.0158 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0206 -0.5859 -0.8007 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9649 -0.0192 -1.8503 O ... |
CHEMBL1193948::en2_A14:R;A17:S | CHEMBL1193948 | 2 | 5 | 1,677 | [
"\n RDKit 3D\n\n 54 56 0 0 0 0 0 0 0 0999 V2000\n 5.1057 1.2570 1.2400 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3881 0.2583 0.8547 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9677 -0.4651 -0.1273 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5043 -1.7396 -0.0682 C ... |
CHEMBL1193948::en1_A14:S;A17:R | CHEMBL1193948 | 1 | 5 | 1,682 | [
"\n RDKit 3D\n\n 54 56 0 0 0 0 0 0 0 0999 V2000\n 5.8122 1.1925 0.4602 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6400 -0.1795 -0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7338 -0.7849 -0.7617 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8249 -2.1234 -0.5486 C ... |
CHEMBL1186894::en0_A3:S;A14:R;A16:R;A18:S;A20:R | CHEMBL1186894 | 0 | 1 | 1,687 | [
"\n RDKit 3D\n\n 60 64 0 0 0 0 0 0 0 0999 V2000\n -0.7907 3.8151 0.1247 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5124 3.6630 -1.2569 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0367 4.6971 -1.9559 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4740 2.7645 -1.9384 C ... |
CHEMBL119443::en1_A1:S;A7:R;A20:S | CHEMBL119443 | 1 | 2 | 1,688 | [
"\n RDKit 3D\n\n 47 50 0 0 0 0 0 0 0 0999 V2000\n 2.7225 0.6277 1.9406 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3338 0.1986 0.6296 C 0 0 1 0 0 0 0 0 0 0 0 0\n 4.1167 -0.9233 0.5288 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3030 -2.0099 0.8354 O ... |
CHEMBL1193886::en0_A11:R | CHEMBL1193886 | 0 | 8 | 1,690 | [
"\n RDKit 3D\n\n 57 59 0 0 0 0 0 0 0 0999 V2000\n -6.4085 2.4796 -2.4628 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5019 2.4860 -1.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6599 3.2819 -1.4845 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6858 3.2904 0.0834 O ... |
CHEMBL119443::en3_A1:S;A7:S;A20:S | CHEMBL119443 | 3 | 1 | 1,698 | [
"\n RDKit 3D\n\n 47 50 0 0 0 0 0 0 0 0999 V2000\n 5.6575 -0.0525 -0.9189 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6855 -0.7447 0.1580 C 0 0 1 0 0 0 0 0 0 0 0 0\n 5.0349 -0.1080 1.5939 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3608 -0.7029 1.9552 O ... |
CHEMBL1190199::en3_A17:R;A22:R | CHEMBL1190199 | 3 | 5 | 1,699 | [
"\n RDKit 3D\n\n 61 64 0 0 0 0 0 0 0 0999 V2000\n -0.7695 2.0456 -0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2279 0.6068 0.5760 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0204 -0.1406 1.0507 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4996 -1.1846 1.5740 O ... |
CHEMBL1190199::en0_A17:S;A22:S | CHEMBL1190199 | 0 | 5 | 1,704 | [
"\n RDKit 3D\n\n 61 64 0 0 0 0 0 0 0 0999 V2000\n -0.1888 0.1603 1.1556 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1623 0.2033 -0.1647 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2924 0.5194 -0.8664 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2390 0.5648 -2.0832 O ... |
CHEMBL1186894::en4_A3:S;A14:R;A16:S;A18:S;A20:R | CHEMBL1186894 | 4 | 1 | 1,709 | [
"\n RDKit 3D\n\n 60 64 0 0 0 0 0 0 0 0999 V2000\n 0.4934 -5.3294 0.1536 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1445 -4.1218 0.5466 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5968 -3.2568 1.4642 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7515 -3.3427 -0.4578 C ... |
CHEMBL1190199::en2_A17:S;A22:R | CHEMBL1190199 | 2 | 5 | 1,710 | [
"\n RDKit 3D\n\n 61 64 0 0 0 0 0 0 0 0999 V2000\n -0.4197 2.1001 -0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0463 0.6167 -0.5079 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7911 -0.1816 -0.7331 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3430 -1.3065 -1.1431 O ... |
CHEMBL1198855::en1_A15:R | CHEMBL1198855 | 1 | 8 | 1,715 | [
"\n RDKit 3D\n\n 63 65 0 0 0 0 0 0 0 0999 V2000\n 1.1358 -1.4965 -0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7584 -0.7512 -1.1008 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5900 -1.3335 -2.1309 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7181 0.5731 -0.5009 C ... |
CHEMBL1091644::en1_A1:S;A4:S | CHEMBL1091644 | 1 | 2 | 1,723 | [
"\n RDKit 3D\n\n 55 60 0 0 0 0 0 0 0 0999 V2000\n -5.8973 3.3310 0.3742 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4235 2.5083 0.5954 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.4828 3.6139 1.1835 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3369 1.2548 1.1687 C ... |
CHEMBL1200368::en0_A10:S | CHEMBL1200368 | 0 | 4 | 1,725 | [
"\n RDKit 3D\n\n 50 52 0 0 0 0 0 0 0 0999 V2000\n 7.6967 0.9210 3.2603 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4645 1.0052 2.2361 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3754 1.7318 1.3519 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2224 1.0175 1.6700 C ... |
CHEMBL1186610::en0_A10:R;A12:S;A15:R | CHEMBL1186610 | 0 | 8 | 1,729 | [
"\n RDKit 3D\n\n 52 52 0 0 0 0 0 0 0 0999 V2000\n 4.5717 -1.7339 -2.3551 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4716 -0.7658 -1.2875 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0223 -0.2077 -1.1203 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8787 1.0339 -0.3160 C ... |
CHEMBL1184904::en3_A13:R;A16:R;A19:R;A21:R;A26:S;A31:R | CHEMBL1184904 | 3 | 1 | 1,737 | [
"\n RDKit 3D\n\n 87 88 0 0 0 0 0 0 0 0999 V2000\n 6.3959 0.0830 0.6448 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0868 -1.3480 0.9983 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3319 -1.5178 2.2092 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9852 -1.7015 1.9003 N ... |
CHEMBL1198855::en0_A15:S | CHEMBL1198855 | 0 | 7 | 1,738 | [
"\n RDKit 3D\n\n 63 65 0 0 0 0 0 0 0 0999 V2000\n -2.6896 -2.2744 -1.0080 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0396 -1.5121 0.1522 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2393 -1.8674 1.5490 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5463 0.0762 0.0238 C ... |
CHEMBL1184904::en0_A13:S;A16:S;A19:R;A21:R;A26:S;A31:R | CHEMBL1184904 | 0 | 1 | 1,745 | [
"\n RDKit 3D\n\n 87 88 0 0 0 0 0 0 0 0999 V2000\n 6.7271 0.6969 -1.2619 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9445 -0.2987 -0.1153 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9373 0.4005 1.2988 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7151 0.0781 1.8999 N ... |
CHEMBL1200381::en0_A8:S | CHEMBL1200381 | 0 | 1 | 1,746 | [
"\n RDKit 3D\n\n 28 23 0 0 0 0 0 0 0 0999 V2000\n 0.8836 0.0635 0.4258 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5136 -1.5120 -1.1006 N 0 0 0 0 0 2 0 0 0 0 0 0\n 1.5284 -0.2332 -0.4216 C 0 0 0 0 0 2 0 0 0 0 0 0\n 2.4579 0.6486 -1.1843 N ... |
CHEMBL1183349::en3_A18:S;A25:S;A35:S | CHEMBL1183349 | 3 | 12 | 1,747 | [
"\n RDKit 3D\n\n 86 90 0 0 0 0 0 0 0 0999 V2000\n -8.1229 -0.4853 -0.8702 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1338 -1.4352 0.0877 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1649 -0.8307 1.4864 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2247 0.3779 1.6832 C ... |
CHEMBL1183349::en4_A18:R;A25:R;A35:R | CHEMBL1183349 | 4 | 12 | 1,759 | [
"\n RDKit 3D\n\n 86 90 0 0 0 0 0 0 0 0999 V2000\n 7.6918 0.8446 -3.2926 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8731 -0.4575 -3.4413 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4524 -1.5393 -3.0994 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7407 -1.7176 -1.6000 C ... |
CHEMBL1184904::en1_A13:R;A16:S;A19:R;A21:R;A26:S;A31:R | CHEMBL1184904 | 1 | 1 | 1,771 | [
"\n RDKit 3D\n\n 87 88 0 0 0 0 0 0 0 0999 V2000\n 8.2492 -1.1955 -2.5273 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3332 -1.4823 -1.5710 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1221 -0.4311 -1.6376 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0159 0.1913 -0.3546 N ... |
CHEMBL1200356::en1_A4:S;A5:R;A19:R | CHEMBL1200356 | 1 | 2 | 1,772 | [
"\n RDKit 3D\n\n 46 48 0 0 0 0 0 0 0 0999 V2000\n 4.4463 1.6812 -0.4063 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2222 0.0054 -0.5044 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4868 -0.5351 -0.9697 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0282 0.0563 -1.8388 S ... |
CHEMBL1200356::en0_A4:R;A5:R;A19:R | CHEMBL1200356 | 0 | 2 | 1,774 | [
"\n RDKit 3D\n\n 46 48 0 0 0 0 0 0 0 0999 V2000\n -3.2194 0.5647 -1.6991 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6053 0.4087 -0.1485 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6835 1.6460 0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0345 1.0469 0.9250 S ... |
CHEMBL1198857::en1_A5:R | CHEMBL1198857 | 1 | 13 | 1,776 | [
"\n RDKit 3D\n\n 65 66 0 0 0 0 0 0 0 0999 V2000\n 10.0958 -1.6594 -2.3008 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2590 -0.6346 -1.4969 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9237 0.1726 -1.3053 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9214 -0.3047 -2.0417 C ... |
CHEMBL1184904::en2_A13:S;A16:R;A19:R;A21:R;A26:S;A31:R | CHEMBL1184904 | 2 | 1 | 1,789 | [
"\n RDKit 3D\n\n 87 88 0 0 0 0 0 0 0 0999 V2000\n -7.3107 -0.7659 -1.1864 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7646 -0.5089 0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0236 0.4797 1.1045 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5855 0.8379 0.7847 N ... |
CHEMBL1200368::en1_A10:R | CHEMBL1200368 | 1 | 4 | 1,790 | [
"\n RDKit 3D\n\n 50 52 0 0 0 0 0 0 0 0999 V2000\n 7.2296 0.9701 -0.3678 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5925 -0.1872 -0.3637 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1085 -1.2065 -0.5753 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2341 0.0356 -0.2826 C ... |
CHEMBL1183349::en0_A18:R;A25:R;A35:S | CHEMBL1183349 | 0 | 11 | 1,794 | [
"\n RDKit 3D\n\n 86 90 0 0 0 0 0 0 0 0999 V2000\n 10.7591 -0.1081 -1.2862 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3972 0.4387 -2.3459 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3975 1.6237 -2.0528 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1322 0.9662 -1.7191 C ... |
CHEMBL1200356::en2_A4:R;A5:S;A19:R | CHEMBL1200356 | 2 | 2 | 1,805 | [
"\n RDKit 3D\n\n 46 48 0 0 0 0 0 0 0 0999 V2000\n 4.1151 -0.4698 -1.6047 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2076 -1.1242 -0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5234 -1.6344 0.2954 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8745 -2.0955 0.2107 S ... |
CHEMBL1200356::en4_A4:R;A5:R;A19:S | CHEMBL1200356 | 4 | 2 | 1,807 | [
"\n RDKit 3D\n\n 46 48 0 0 0 0 0 0 0 0999 V2000\n -4.5129 -1.2424 -1.3184 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9287 -0.1240 -0.6345 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7028 1.2668 -1.1869 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0366 0.3039 -1.1496 S ... |
CHEMBL1200356::en3_A4:S;A5:S;A19:R | CHEMBL1200356 | 3 | 2 | 1,809 | [
"\n RDKit 3D\n\n 46 48 0 0 0 0 0 0 0 0999 V2000\n -3.0468 -1.7483 0.4157 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5585 -0.5507 0.6513 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6936 -0.3297 1.6226 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1252 0.7855 1.2714 S ... |
CHEMBL1094982::en1_A3:R;A4:S;A14:S;A24:S;A34:R;A44:R | CHEMBL1094982 | 1 | 2 | 1,811 | [
"\n RDKit 3D\n\n 90 96 0 0 0 0 0 0 0 0999 V2000\n -2.7162 1.5430 1.0176 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1336 1.3476 0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5540 0.9576 -1.0533 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0692 0.7159 -0.9632 C ... |
CHEMBL1187445::en0_A2:S;A5:S | CHEMBL1187445 | 0 | 2 | 1,813 | [
"\n RDKit 3D\n\n 45 46 0 0 0 0 0 0 0 0999 V2000\n 6.4799 1.7413 0.4804 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2741 1.1279 1.1105 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0218 -0.1153 0.7330 C 0 0 2 0 0 0 0 0 0 0 0 0\n 4.6880 -0.3242 -0.7376 C ... |
CHEMBL1178861::en1_A1:S;A8:S | CHEMBL1178861 | 1 | 13 | 1,815 | [
"\n RDKit 3D\n\n 74 79 0 0 0 0 0 0 0 0999 V2000\n 2.7721 2.2937 1.6838 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7597 0.6433 1.3395 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.6690 0.6496 0.2874 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4350 -0.7608 -0.0241 N ... |
CHEMBL1198857::en0_A5:S | CHEMBL1198857 | 0 | 12 | 1,828 | [
"\n RDKit 3D\n\n 65 66 0 0 0 0 0 0 0 0999 V2000\n -9.1341 2.3731 -3.0408 O 0 0 0 0 0 0 0 0 0 0 0 0\n -8.1221 1.1565 -2.6545 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.8021 1.2047 -1.1924 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4296 1.0852 -0.7049 C ... |
CHEMBL1187445::en1_A2:R;A5:R | CHEMBL1187445 | 1 | 3 | 1,840 | [
"\n RDKit 3D\n\n 45 46 0 0 0 0 0 0 0 0999 V2000\n -5.6510 -0.5874 -1.2714 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8275 0.3663 -0.3196 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5689 1.0120 0.5043 C 0 0 1 0 0 0 0 0 0 0 0 0\n -4.0868 -0.0865 1.5522 C ... |
CHEMBL1200374::en0_A3:R;A4:S;A7:S;A13:R;A14:S | CHEMBL1200374 | 0 | 1 | 1,843 | [
"\n RDKit 3D\n\n 46 49 0 0 0 0 0 0 0 0999 V2000\n 2.5913 2.8914 -0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8572 1.6481 -0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4008 2.0146 -0.2572 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2284 0.8169 0.4273 C ... |
CHEMBL1183349::en1_A18:S;A25:R;A35:S | CHEMBL1183349 | 1 | 13 | 1,844 | [
"\n RDKit 3D\n\n 86 90 0 0 0 0 0 0 0 0999 V2000\n 7.1342 -2.7711 1.1642 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3257 -1.9614 1.8089 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7815 -0.3900 1.5127 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8067 -0.0669 0.0316 C ... |
CHEMBL1200374::en3_A3:S;A4:R;A7:S;A13:R;A14:S | CHEMBL1200374 | 3 | 1 | 1,857 | [
"\n RDKit 3D\n\n 46 49 0 0 0 0 0 0 0 0999 V2000\n 1.8708 -1.9356 -2.4594 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5286 -1.0468 -1.7259 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1636 -0.2920 -1.8777 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3998 -0.2024 -0.5012 C ... |
CHEMBL1200335::en4_A9:R;A12:R;A13:S;A22:R;A24:R;A27:S | CHEMBL1200335 | 4 | 2 | 1,858 | [
"\n RDKit 3D\n\n 69 72 0 0 0 0 0 0 0 0999 V2000\n 9.5274 0.1415 -1.3993 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2210 -0.6613 -1.1784 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3631 0.3684 -0.2428 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0047 -0.1876 -0.1878 C ... |
CHEMBL1200335::en3_A9:S;A12:S;A13:R;A22:R;A24:R;A27:S | CHEMBL1200335 | 3 | 3 | 1,860 | [
"\n RDKit 3D\n\n 69 72 0 0 0 0 0 0 0 0999 V2000\n 7.7374 0.9874 -1.2285 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7933 -0.0757 0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5175 0.2681 0.9244 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5161 -0.7681 0.4934 C ... |
CHEMBL1200374::en4_A3:R;A4:S;A7:R;A13:R;A14:S | CHEMBL1200374 | 4 | 1 | 1,863 | [
"\n RDKit 3D\n\n 46 49 0 0 0 0 0 0 0 0999 V2000\n 1.6891 2.7723 -1.5473 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3513 1.6634 -0.5777 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0496 1.8055 -0.0989 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1758 0.4607 0.6601 C ... |
CHEMBL1091644::en0_A1:R;A4:R | CHEMBL1091644 | 0 | 2 | 1,864 | [
"\n RDKit 3D\n\n 55 60 0 0 0 0 0 0 0 0999 V2000\n -3.4039 0.9642 -2.3963 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3676 -0.3188 -2.1488 C 0 0 2 0 0 0 0 0 0 0 0 0\n -5.1707 -0.0468 -3.2837 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9737 -0.1268 -0.7879 C ... |
CHEMBL1200374::en2_A3:R;A4:R;A7:S;A13:R;A14:S | CHEMBL1200374 | 2 | 1 | 1,866 | [
"\n RDKit 3D\n\n 46 49 0 0 0 0 0 0 0 0999 V2000\n -1.9573 3.1196 0.3066 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4843 1.6760 0.1515 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0022 1.5021 0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2450 0.2254 -0.8146 C ... |
CHEMBL1200374::en1_A3:S;A4:S;A7:S;A13:R;A14:S | CHEMBL1200374 | 1 | 1 | 1,867 | [
"\n RDKit 3D\n\n 46 49 0 0 0 0 0 0 0 0999 V2000\n -2.6409 2.5337 1.6276 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9125 1.5218 0.9035 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4558 1.9416 0.4769 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4728 0.6326 0.6324 C ... |
CHEMBL1200335::en0_A9:R;A12:R;A13:R;A22:R;A24:R;A27:S | CHEMBL1200335 | 0 | 2 | 1,868 | [
"\n RDKit 3D\n\n 69 72 0 0 0 0 0 0 0 0999 V2000\n 7.1821 -1.4260 -3.0015 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5016 -1.6776 -1.3918 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3025 -1.0509 -0.5838 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1202 0.4110 -0.6362 C ... |
CHEMBL1183349::en2_A18:R;A25:S;A35:S | CHEMBL1183349 | 2 | 16 | 1,870 | [
"\n RDKit 3D\n\n 86 90 0 0 0 0 0 0 0 0999 V2000\n 6.3524 2.6993 1.5398 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4344 1.2706 2.4067 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1442 0.9022 2.5258 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7533 0.3894 1.1605 C ... |
CHEMBL1200335::en1_A9:S;A12:R;A13:R;A22:R;A24:R;A27:S | CHEMBL1200335 | 1 | 2 | 1,886 | [
"\n RDKit 3D\n\n 69 72 0 0 0 0 0 0 0 0999 V2000\n 7.7527 -1.3458 -1.1439 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5108 -2.1018 -0.5447 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2796 -1.6027 0.9316 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3865 -0.1771 1.3518 C ... |
CHEMBL1200430::en0_A12:R;A13:S;A16:S;A18:R;A22:R | CHEMBL1200430 | 0 | 1 | 1,888 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n 7.3936 0.0393 -0.3862 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0561 -0.5330 0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7409 -1.3153 0.5871 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3275 0.5990 -0.4214 O ... |
CHEMBL1200342::en4_A7:S;A9:R;A12:S;A13:S;A15:S;A23:R;A25:R;A26:R;A29:S | CHEMBL1200342 | 4 | 1 | 1,889 | [
"\n RDKit 3D\n\n 62 65 0 0 0 0 0 0 0 0999 V2000\n 6.6325 0.1766 -2.3559 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3969 -0.3439 -1.6208 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2352 -0.9661 -0.7872 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5378 0.6084 -2.1384 O ... |
CHEMBL1200335::en2_A9:R;A12:S;A13:R;A22:R;A24:R;A27:S | CHEMBL1200335 | 2 | 4 | 1,890 | [
"\n RDKit 3D\n\n 69 72 0 0 0 0 0 0 0 0999 V2000\n 6.7812 1.5288 -0.9666 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3768 -0.0131 -1.3697 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4172 -0.5065 -2.3021 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1725 -0.9379 -1.6780 C ... |
CHEMBL1200430::en3_A12:S;A13:R;A16:S;A18:R;A22:R | CHEMBL1200430 | 3 | 1 | 1,894 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n 7.5184 -0.0358 -0.1223 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1980 0.2501 -0.2571 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9306 1.4234 -0.9372 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4349 -0.3897 0.3226 O ... |
CHEMBL1200430::en1_A12:S;A13:S;A16:S;A18:R;A22:R | CHEMBL1200430 | 1 | 1 | 1,895 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n 7.4496 -0.5459 -0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1578 -0.6321 -0.6716 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9560 -0.4764 -1.8682 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3573 -0.2787 0.2689 O ... |
CHEMBL1200342::en0_A7:S;A9:R;A12:R;A13:S;A15:S;A23:R;A25:R;A26:R;A29:S | CHEMBL1200342 | 0 | 1 | 1,896 | [
"\n RDKit 3D\n\n 62 65 0 0 0 0 0 0 0 0999 V2000\n 6.8550 1.5135 0.9000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8707 0.6430 0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4024 1.2885 -0.8154 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6631 -0.3678 0.7208 O ... |
CHEMBL1200376::en4_A1:R;A3:R;A4:R;A13:S;A15:S;A17:R;A20:S;A22:S | CHEMBL1200376 | 4 | 1 | 1,897 | [
"\n RDKit 3D\n\n 69 73 0 0 0 0 0 0 0 0999 V2000\n 1.5489 2.6923 -1.6988 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2016 1.0582 -1.3239 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.2695 1.1051 -1.5244 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5110 -0.2786 -0.8889 C ... |
CHEMBL1200436::en2_A1:S;A7:R;A10:R;A11:S;A14:R;A16:R;A19:S | CHEMBL1200436 | 2 | 1 | 1,898 | [
"\n RDKit 3D\n\n 52 55 0 0 0 0 0 0 0 0999 V2000\n -2.7792 -1.4500 -1.4268 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3559 -0.8688 -0.0457 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.9372 -1.3986 1.1464 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2330 -1.6804 0.9444 O ... |
CHEMBL1200430::en2_A12:R;A13:R;A16:S;A18:R;A22:R | CHEMBL1200430 | 2 | 1 | 1,899 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n 7.2311 -0.5867 -0.6869 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8189 -0.8611 -0.7166 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2659 -0.8750 -1.7613 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3289 -0.4592 0.4393 O ... |
CHEMBL1200386::en0_A6:R;A17:R;A18:S;A27:R;A29:R;A30:R;A33:S | CHEMBL1200386 | 0 | 1 | 1,900 | [
"\n RDKit 3D\n\n 71 74 0 0 0 0 0 0 0 0999 V2000\n 3.2220 -6.1550 -0.1861 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4240 -5.0778 0.7313 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5772 -3.8872 0.1455 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6128 -2.7456 0.7513 C ... |
CHEMBL1200386::en3_A6:S;A17:S;A18:S;A27:R;A29:R;A30:R;A33:S | CHEMBL1200386 | 3 | 2 | 1,901 | [
"\n RDKit 3D\n\n 71 74 0 0 0 0 0 0 0 0999 V2000\n 4.9188 3.7905 0.3930 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7583 3.8456 1.3290 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2987 2.8535 1.9229 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6535 2.0329 1.1439 C ... |
CHEMBL1200430::en4_A12:R;A13:S;A16:R;A18:R;A22:R | CHEMBL1200430 | 4 | 1 | 1,903 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n 7.2828 0.4534 -0.7053 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8768 0.1203 -0.7572 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3678 -0.1417 -1.7393 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3526 0.7807 0.3000 O ... |
CHEMBL1200376::en1_A1:S;A3:R;A4:S;A13:S;A15:S;A17:R;A20:S;A22:S | CHEMBL1200376 | 1 | 1 | 1,904 | [
"\n RDKit 3D\n\n 69 73 0 0 0 0 0 0 0 0999 V2000\n -2.7866 0.6337 -2.2960 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8736 -0.7294 -1.6465 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.3944 -0.4287 -2.1199 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3945 0.4521 -1.1209 C ... |
CHEMBL1200412::en0_A1:S;A4:R;A5:S;A14:R;A15:S;A18:S | CHEMBL1200412 | 0 | 4 | 1,905 | [
"\n RDKit 3D\n\n 64 68 0 0 0 0 0 0 0 0999 V2000\n 0.1109 -1.0114 -0.2952 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3268 0.2294 -0.1876 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.6333 0.8952 1.2422 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0633 0.8935 1.5089 C ... |
CHEMBL1200386::en4_A6:R;A17:R;A18:R;A27:R;A29:R;A30:R;A33:S | CHEMBL1200386 | 4 | 2 | 1,909 | [
"\n RDKit 3D\n\n 71 74 0 0 0 0 0 0 0 0999 V2000\n 3.9145 3.6492 -3.8086 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5439 3.1415 -2.2925 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9267 2.0773 -2.3092 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5686 1.6075 -1.1397 C ... |
CHEMBL1200384::en0_A8:S;A14:R;A17:R;A18:S;A27:S;A29:S;A31:R;A34:S | CHEMBL1200384 | 0 | 1 | 1,911 | [
"\n RDKit 3D\n\n 73 76 0 0 0 0 0 0 0 0999 V2000\n 4.1661 2.9516 2.9201 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2839 2.2387 2.0172 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7834 1.2455 1.3230 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9304 0.0643 1.7012 O ... |
CHEMBL1187572::en2_A2:S;A16:R;A31:S;A32:S;A38:S;A43:R;A52:S;A53:R;A55:S;A57:R | CHEMBL1187572 | 2 | 3 | 1,912 | [
"\n RDKit 3D\n\n115124 0 0 0 0 0 0 0 0999 V2000\n -4.4820 -4.3806 -2.4094 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2499 -3.3414 -2.5588 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4926 -2.2764 -1.3300 C 0 0 2 0 0 0 0 0 0 0 0 0\n -6.5192 -1.2600 -1.4982 C ... |
CHEMBL1200412::en4_A1:S;A4:R;A5:R;A14:R;A15:S;A18:S | CHEMBL1200412 | 4 | 4 | 1,915 | [
"\n RDKit 3D\n\n 64 68 0 0 0 0 0 0 0 0999 V2000\n 0.1867 1.1339 0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3338 -0.4059 0.5543 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.7940 -0.9919 -0.6700 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2400 -0.9742 -0.8443 C ... |
CHEMBL1200376::en3_A1:S;A3:S;A4:S;A13:S;A15:S;A17:R;A20:S;A22:S | CHEMBL1200376 | 3 | 2 | 1,919 | [
"\n RDKit 3D\n\n 69 73 0 0 0 0 0 0 0 0999 V2000\n 2.5594 -1.9082 -1.6484 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4824 -1.1175 -1.5887 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.1450 -1.6072 -1.4959 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6017 -0.7081 -0.6312 C ... |
CHEMBL1187572::en0_A2:S;A16:R;A31:S;A32:R;A38:R;A43:S;A52:S;A53:R;A55:S;A57:R | CHEMBL1187572 | 0 | 3 | 1,921 | [
"\n RDKit 3D\n\n115124 0 0 0 0 0 0 0 0999 V2000\n -5.9654 5.8175 -1.3965 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9259 4.6722 -0.5683 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6001 3.6553 -1.4055 C 0 0 2 0 0 0 0 0 0 0 0 0\n -5.7433 2.8249 -1.8773 C ... |
CHEMBL1200342::en1_A7:R;A9:R;A12:R;A13:S;A15:S;A23:R;A25:R;A26:R;A29:S | CHEMBL1200342 | 1 | 1 | 1,924 | [
"\n RDKit 3D\n\n 62 65 0 0 0 0 0 0 0 0999 V2000\n 7.0315 -0.6909 -1.6524 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9911 -0.3271 -0.7359 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8343 -0.2915 0.4328 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2932 0.6161 -1.5005 O ... |
CHEMBL1200386::en2_A6:R;A17:S;A18:S;A27:R;A29:R;A30:R;A33:S | CHEMBL1200386 | 2 | 2 | 1,925 | [
"\n RDKit 3D\n\n 71 74 0 0 0 0 0 0 0 0999 V2000\n 2.8444 5.8524 -0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7553 4.9289 -1.2743 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8584 4.0604 -1.1551 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4236 2.8952 -0.6585 C ... |
CHEMBL1200412::en3_A1:R;A4:S;A5:S;A14:R;A15:S;A18:S | CHEMBL1200412 | 3 | 4 | 1,927 | [
"\n RDKit 3D\n\n 64 68 0 0 0 0 0 0 0 0999 V2000\n -0.8727 -1.7017 -2.4499 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5369 -1.7417 -0.8436 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.2452 -0.0625 -0.4939 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3758 0.7969 -0.7589 C ... |
CHEMBL1200386::en1_A6:S;A17:R;A18:S;A27:R;A29:R;A30:R;A33:S | CHEMBL1200386 | 1 | 1 | 1,931 | [
"\n RDKit 3D\n\n 71 74 0 0 0 0 0 0 0 0999 V2000\n 5.6857 3.0869 -1.8698 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8713 3.8016 -0.9487 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5266 3.6379 -1.0912 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1985 2.6035 -0.3271 C ... |
CHEMBL1200384::en4_A8:S;A14:R;A17:S;A18:S;A27:S;A29:S;A31:R;A34:S | CHEMBL1200384 | 4 | 1 | 1,932 | [
"\n RDKit 3D\n\n 73 76 0 0 0 0 0 0 0 0999 V2000\n -5.3802 -1.3134 2.7363 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1116 -0.7035 3.3599 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9910 -0.2346 2.3952 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7872 0.0769 2.6907 O ... |
CHEMBL1200384::en1_A8:R;A14:R;A17:R;A18:S;A27:S;A29:S;A31:R;A34:S | CHEMBL1200384 | 1 | 1 | 1,933 | [
"\n RDKit 3D\n\n 73 76 0 0 0 0 0 0 0 0999 V2000\n 5.6723 4.0456 -1.7471 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8792 2.6761 -0.6796 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9444 1.7781 -1.0553 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2447 1.7625 -1.9539 O ... |
CHEMBL1200376::en0_A1:R;A3:R;A4:S;A13:S;A15:S;A17:R;A20:S;A22:S | CHEMBL1200376 | 0 | 1 | 1,934 | [
"\n RDKit 3D\n\n 69 73 0 0 0 0 0 0 0 0999 V2000\n 1.7203 -0.7131 2.8682 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4085 -0.1476 1.7176 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.0125 0.5417 1.7455 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1977 0.9413 0.2981 C ... |
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