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 |
|---|---|---|---|---|---|
CHEMBL2106671::en1_A1:R;A3:S;A5:R;A8:S;A11:R;A12:S;A15:S;A21:R | CHEMBL2106671 | 1 | 1 | 19,276 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n 1.4041 0.9631 -2.0886 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1755 0.1536 -0.6080 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.0687 -0.8735 -0.3804 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6457 -0.5866 -0.3234 C ... |
CHEMBL2106671::en3_A1:R;A3:R;A5:R;A8:S;A11:R;A12:S;A15:S;A21:R | CHEMBL2106671 | 3 | 1 | 19,277 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n -1.6600 -2.5817 -0.6762 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3084 -1.3056 -0.2160 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.8374 -0.1824 -1.3341 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2476 0.1106 -1.2195 C ... |
CHEMBL2106789::en2_A1:S;A3:R | CHEMBL2106789 | 2 | 1 | 19,278 | [
"\n RDKit 3D\n\n 36 38 0 0 0 0 0 0 0 0999 V2000\n 0.8330 -2.0898 -1.8257 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0527 -0.8036 -1.3356 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.3272 -0.3034 -0.7376 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4957 -0.7116 0.6223 C ... |
CHEMBL2106696::en2_A2:S;A4:R;A10:R;A12:R;A21:R;A23:R;A26:S | CHEMBL2106696 | 2 | 1 | 19,279 | [
"\n RDKit 3D\n\n 62 66 0 0 0 0 0 0 0 0999 V2000\n -3.9464 1.4124 -3.1448 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8585 1.5181 -1.9342 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0039 0.4784 -1.5908 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.7398 -0.6070 -1.1360 O ... |
CHEMBL2106671::en4_A1:S;A3:S;A5:S;A8:S;A11:R;A12:S;A15:S;A21:R | CHEMBL2106671 | 4 | 1 | 19,280 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n -1.2570 -1.8817 0.5164 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2924 -0.5735 0.3807 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.0749 0.2709 1.5244 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4839 -0.1209 1.5472 C ... |
CHEMBL2106642::en0_A7:R;A10:S;A13:R;A16:R;A18:S;A28:S;A30:R;A33:S | CHEMBL2106642 | 0 | 1 | 19,281 | [
"\n RDKit 3D\n\n 74 78 0 0 0 0 0 0 0 0999 V2000\n 6.7768 -0.9790 -2.0806 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6165 -0.5196 -0.8650 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1305 -0.2212 -1.0777 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1785 0.1511 0.2371 C ... |
CHEMBL2106642::en2_A7:R;A10:R;A13:R;A16:R;A18:S;A28:S;A30:R;A33:S | CHEMBL2106642 | 2 | 1 | 19,282 | [
"\n RDKit 3D\n\n 74 78 0 0 0 0 0 0 0 0999 V2000\n -9.8445 0.1559 -0.8610 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.4824 0.3619 -0.0924 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5773 1.4274 1.1154 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1834 0.1443 -0.5993 C ... |
CHEMBL2106696::en1_A2:R;A4:S;A10:S;A12:R;A21:R;A23:R;A26:S | CHEMBL2106696 | 1 | 1 | 19,283 | [
"\n RDKit 3D\n\n 62 66 0 0 0 0 0 0 0 0999 V2000\n -3.5933 3.8506 0.4776 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8726 2.2252 0.2042 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9654 1.4301 0.9646 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.4469 0.1042 0.9190 O ... |
CHEMBL2106797::en0_A8:S;A10:R;A11:S;A20:R | CHEMBL2106797 | 0 | 1 | 19,284 | [
"\n RDKit 3D\n\n 50 53 0 0 0 0 0 0 0 0999 V2000\n 4.1182 -0.9105 -0.2783 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4537 -0.0084 0.5854 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9882 0.2509 2.0354 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7529 1.5320 -0.1114 C ... |
CHEMBL2106642::en3_A7:S;A10:R;A13:R;A16:R;A18:S;A28:S;A30:R;A33:S | CHEMBL2106642 | 3 | 1 | 19,285 | [
"\n RDKit 3D\n\n 74 78 0 0 0 0 0 0 0 0999 V2000\n 9.1252 0.1303 0.4430 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7198 0.0060 0.5029 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1063 -0.5510 -0.5995 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1706 0.9076 1.4117 C ... |
CHEMBL2106589::en0_A28:R;A30:R;A33:R;A35:S | CHEMBL2106589 | 0 | 20 | 19,286 | [
"\n RDKit 3D\n\n 95 96 0 0 0 0 0 0 0 0999 V2000\n 11.3604 -1.3253 -3.1560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3683 -2.1134 -2.1525 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7088 -0.8575 -1.2721 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7162 -0.2985 -0.2125 C ... |
CHEMBL2106797::en1_A8:R;A10:R;A11:S;A20:R | CHEMBL2106797 | 1 | 1 | 19,306 | [
"\n RDKit 3D\n\n 50 53 0 0 0 0 0 0 0 0999 V2000\n -4.6675 0.7509 -0.5971 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6385 -0.2197 0.4278 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8425 0.3981 1.8704 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6626 -1.5752 0.2314 C ... |
CHEMBL2106797::en2_A8:S;A10:S;A11:S;A20:R | CHEMBL2106797 | 2 | 1 | 19,307 | [
"\n RDKit 3D\n\n 50 53 0 0 0 0 0 0 0 0999 V2000\n -4.4796 -0.2991 0.4836 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2437 0.3701 0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3322 2.0107 0.5826 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1174 0.5238 -1.5026 C ... |
CHEMBL2106589::en4_A28:R;A30:R;A33:S;A35:S | CHEMBL2106589 | 4 | 16 | 19,308 | [
"\n RDKit 3D\n\n 95 96 0 0 0 0 0 0 0 0999 V2000\n 13.3772 2.9691 -2.2650 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2141 3.2419 -1.4275 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3968 2.2854 -0.9449 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2315 2.7151 -0.2044 C ... |
CHEMBL2106797::en3_A8:R;A10:S;A11:S;A20:R | CHEMBL2106797 | 3 | 1 | 19,324 | [
"\n RDKit 3D\n\n 50 53 0 0 0 0 0 0 0 0999 V2000\n -4.4270 0.0691 0.3947 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1955 0.0361 -0.5085 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4462 1.4640 -1.4196 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9210 -1.0749 -1.3556 C ... |
CHEMBL2106642::en4_A7:R;A10:S;A13:S;A16:R;A18:S;A28:S;A30:R;A33:S | CHEMBL2106642 | 4 | 1 | 19,325 | [
"\n RDKit 3D\n\n 74 78 0 0 0 0 0 0 0 0999 V2000\n 6.7238 -0.2563 1.0093 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6662 -0.2633 -0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1635 -0.1058 0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3016 0.1249 -1.3464 C ... |
CHEMBL2106671::en0_A1:S;A3:S;A5:R;A8:S;A11:R;A12:S;A15:S;A21:R | CHEMBL2106671 | 0 | 1 | 19,326 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n 1.0990 1.1362 -1.3759 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1420 0.0020 -0.0620 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.0496 0.8205 1.0551 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4923 0.1014 1.2267 C ... |
CHEMBL2106763::en0_A3:R;A4:S;A13:S;A15:S;A17:R;A20:S;A22:S | CHEMBL2106763 | 0 | 1 | 19,327 | [
"\n RDKit 3D\n\n 55 58 0 0 0 0 0 0 0 0999 V2000\n 2.4792 2.4651 1.4958 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3362 1.5848 0.4977 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5981 2.2419 -0.7134 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8903 0.9582 -1.1377 C ... |
CHEMBL2106642::en1_A7:S;A10:S;A13:R;A16:R;A18:S;A28:S;A30:R;A33:S | CHEMBL2106642 | 1 | 1 | 19,328 | [
"\n RDKit 3D\n\n 74 78 0 0 0 0 0 0 0 0999 V2000\n 9.0894 0.8604 0.3766 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6920 0.4921 0.4864 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1127 0.3300 -0.8214 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1161 0.8613 1.6149 C ... |
CHEMBL2106763::en2_A3:R;A4:R;A13:S;A15:S;A17:R;A20:S;A22:S | CHEMBL2106763 | 2 | 1 | 19,329 | [
"\n RDKit 3D\n\n 55 58 0 0 0 0 0 0 0 0999 V2000\n 3.6247 2.2311 0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7714 1.2993 -0.3935 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4826 2.0363 -0.8869 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6870 0.7849 -1.2387 C ... |
CHEMBL2106763::en3_A3:S;A4:R;A13:S;A15:S;A17:R;A20:S;A22:S | CHEMBL2106763 | 3 | 1 | 19,330 | [
"\n RDKit 3D\n\n 55 58 0 0 0 0 0 0 0 0999 V2000\n -4.0115 -1.4986 2.0532 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8988 -1.2311 1.4670 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4709 -1.5723 1.4397 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6148 -0.5317 0.6785 C ... |
CHEMBL2106763::en4_A3:R;A4:S;A13:R;A15:S;A17:R;A20:S;A22:S | CHEMBL2106763 | 4 | 1 | 19,331 | [
"\n RDKit 3D\n\n 55 58 0 0 0 0 0 0 0 0999 V2000\n -2.8424 -2.4671 2.2216 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1720 -2.0026 1.3421 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6885 -1.8442 0.9610 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5547 -1.2461 -0.4389 C ... |
CHEMBL2106773::en0_A4:R;A10:R;A11:S;A20:S;A22:S;A24:R;A27:S | CHEMBL2106773 | 0 | 1 | 19,332 | [
"\n RDKit 3D\n\n 60 63 0 0 0 0 0 0 0 0999 V2000\n -3.6308 2.1388 -2.3482 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9122 0.7594 -1.3833 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0057 0.6233 -1.1466 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6978 0.3394 -0.9320 O ... |
CHEMBL2106773::en1_A4:S;A10:R;A11:S;A20:S;A22:S;A24:R;A27:S | CHEMBL2106773 | 1 | 1 | 19,333 | [
"\n RDKit 3D\n\n 60 63 0 0 0 0 0 0 0 0999 V2000\n -5.7656 0.3839 -1.8696 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6406 0.6334 -0.7687 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7102 1.8092 -0.0572 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4751 -0.0127 -0.8034 O ... |
CHEMBL2106773::en2_A4:R;A10:S;A11:S;A20:S;A22:S;A24:R;A27:S | CHEMBL2106773 | 2 | 1 | 19,334 | [
"\n RDKit 3D\n\n 60 63 0 0 0 0 0 0 0 0999 V2000\n 3.6901 2.8714 -1.7330 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9214 1.4751 -0.7308 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9982 1.1844 -0.4240 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8483 1.1948 -0.3474 O ... |
CHEMBL2106763::en1_A3:S;A4:S;A13:S;A15:S;A17:R;A20:S;A22:S | CHEMBL2106763 | 1 | 1 | 19,335 | [
"\n RDKit 3D\n\n 55 58 0 0 0 0 0 0 0 0999 V2000\n 3.9315 2.0801 -1.3737 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9069 1.2238 -0.9967 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5448 1.7961 -1.4546 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7592 0.7762 -0.6769 C ... |
CHEMBL2106773::en3_A4:S;A10:S;A11:S;A20:S;A22:S;A24:R;A27:S | CHEMBL2106773 | 3 | 1 | 19,336 | [
"\n RDKit 3D\n\n 60 63 0 0 0 0 0 0 0 0999 V2000\n 5.7739 1.4004 -0.4532 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7524 0.2068 -0.5291 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8589 -0.6009 -1.1630 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7556 0.7773 0.0925 O ... |
CHEMBL2106773::en4_A4:R;A10:R;A11:R;A20:S;A22:S;A24:R;A27:S | CHEMBL2106773 | 4 | 1 | 19,337 | [
"\n RDKit 3D\n\n 60 63 0 0 0 0 0 0 0 0999 V2000\n 1.6119 2.9125 0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3112 1.4026 0.5840 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9989 1.4522 1.5742 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1702 0.6259 -0.3108 O ... |
CHEMBL2106801::en0_A1:S;A5:R;A6:R;A15:R;A16:R;A19:S | CHEMBL2106801 | 0 | 1 | 19,338 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n -4.5394 -0.3134 0.9898 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5154 0.0735 0.0368 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.9053 1.6073 -0.2535 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3215 -0.5802 -1.2613 C ... |
CHEMBL2106813::en1_A13:S;A15:R;A17:R;A19:S | CHEMBL2106813 | 1 | 2 | 19,339 | [
"\n RDKit 3D\n\n 53 55 0 0 0 0 0 0 0 0999 V2000\n -4.7930 3.5768 -0.8748 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4968 2.2197 -0.6821 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8566 1.2492 -0.4344 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4121 1.0493 -0.2500 C ... |
CHEMBL2106801::en1_A1:R;A5:R;A6:R;A15:R;A16:R;A19:S | CHEMBL2106801 | 1 | 1 | 19,341 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n -3.6550 -1.5500 0.8082 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4135 -1.1562 0.0960 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.3359 -1.9178 0.0605 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7314 -0.5963 -1.3318 C ... |
CHEMBL2106812::en0_A2:R;A6:R;A7:R;A17:R;A20:S | CHEMBL2106812 | 0 | 1 | 19,342 | [
"\n RDKit 3D\n\n 50 53 0 0 0 0 0 0 0 0999 V2000\n -4.5595 1.9255 0.6252 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2255 0.5450 0.2011 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1217 -0.2070 0.6063 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.7568 -1.2639 1.2944 O ... |
CHEMBL2106801::en2_A1:S;A5:S;A6:R;A15:R;A16:R;A19:S | CHEMBL2106801 | 2 | 1 | 19,343 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n -3.9786 0.2550 -1.4270 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5404 -0.2284 0.1418 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.2950 -1.1391 0.5460 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7629 1.2049 1.0239 C ... |
CHEMBL2106699::en1_A1:S;A3:R;A4:S;A13:S;A15:S;A17:R;A20:S;A22:S | CHEMBL2106699 | 1 | 3 | 19,344 | [
"\n RDKit 3D\n\n 70 74 0 0 0 0 0 0 0 0999 V2000\n 1.6358 2.7748 -0.7110 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7468 1.5650 -0.0176 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.6592 1.9153 -0.5676 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9715 0.5005 -1.1410 C ... |
CHEMBL2106699::en2_A1:R;A3:S;A4:S;A13:S;A15:S;A17:R;A20:S;A22:S | CHEMBL2106699 | 2 | 2 | 19,347 | [
"\n RDKit 3D\n\n 70 74 0 0 0 0 0 0 0 0999 V2000\n 0.0847 -3.5969 0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2331 -2.5822 1.1105 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.1199 -2.0070 1.6875 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3035 -0.6111 1.2238 C ... |
CHEMBL2106801::en3_A1:R;A5:S;A6:R;A15:R;A16:R;A19:S | CHEMBL2106801 | 3 | 1 | 19,349 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n -4.6187 1.0400 0.4318 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1813 0.2439 0.9268 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.7183 1.0980 2.1369 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1500 -1.0818 1.2802 C ... |
CHEMBL2106813::en2_A13:R;A15:S;A17:R;A19:S | CHEMBL2106813 | 2 | 2 | 19,350 | [
"\n RDKit 3D\n\n 53 55 0 0 0 0 0 0 0 0999 V2000\n 4.1937 -3.7438 0.3203 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1228 -2.8193 0.3197 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5853 -1.3779 0.1497 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3092 -1.1825 0.0656 C ... |
CHEMBL2106801::en4_A1:S;A5:R;A6:S;A15:R;A16:R;A19:S | CHEMBL2106801 | 4 | 1 | 19,352 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n -4.5040 -0.2535 0.7966 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5021 0.2595 -0.0923 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.0113 1.7694 -0.2145 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3094 -0.2523 -1.4642 C ... |
CHEMBL2106797::en4_A8:S;A10:R;A11:R;A20:R | CHEMBL2106797 | 4 | 1 | 19,353 | [
"\n RDKit 3D\n\n 50 53 0 0 0 0 0 0 0 0999 V2000\n -4.2890 1.3458 -0.7688 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6794 -0.0785 0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2120 0.1252 1.4964 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9014 -1.2104 -0.6871 C ... |
CHEMBL2106699::en3_A1:S;A3:S;A4:S;A13:S;A15:S;A17:R;A20:S;A22:S | CHEMBL2106699 | 3 | 3 | 19,354 | [
"\n RDKit 3D\n\n 70 74 0 0 0 0 0 0 0 0999 V2000\n 1.9665 -0.9339 3.1667 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9849 -1.4167 2.2270 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.3873 -0.7224 2.6393 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9452 -0.4402 1.2932 C ... |
CHEMBL2106812::en2_A2:R;A6:S;A7:R;A17:R;A20:S | CHEMBL2106812 | 2 | 1 | 19,357 | [
"\n RDKit 3D\n\n 50 53 0 0 0 0 0 0 0 0999 V2000\n 3.0834 1.9470 1.1760 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3808 0.4525 1.4085 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3029 -0.3831 0.3267 C 0 0 2 0 0 0 0 0 0 0 0 0\n 4.4855 -1.2936 0.4574 O ... |
CHEMBL2106812::en4_A2:R;A6:R;A7:S;A17:R;A20:S | CHEMBL2106812 | 4 | 1 | 19,358 | [
"\n RDKit 3D\n\n 50 53 0 0 0 0 0 0 0 0999 V2000\n -3.9441 1.1648 -2.8372 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2889 0.9072 -1.5420 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3758 -0.0139 -0.5632 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.4405 -0.8411 -0.8394 O ... |
CHEMBL2106812::en3_A2:S;A6:S;A7:R;A17:R;A20:S | CHEMBL2106812 | 3 | 1 | 19,359 | [
"\n RDKit 3D\n\n 50 53 0 0 0 0 0 0 0 0999 V2000\n 5.3826 0.4928 -0.4694 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2248 0.2757 -0.7998 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1659 -0.4733 -0.4195 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.9648 -1.2997 -1.5908 O ... |
CHEMBL2106813::en3_A13:S;A15:S;A17:R;A19:S | CHEMBL2106813 | 3 | 2 | 19,360 | [
"\n RDKit 3D\n\n 53 55 0 0 0 0 0 0 0 0999 V2000\n 4.0739 2.8944 -2.0700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0441 1.6682 -1.5939 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6050 0.8658 -0.8287 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3827 0.7122 -0.3913 C ... |
CHEMBL2106696::en0_A2:S;A4:S;A10:S;A12:R;A21:R;A23:R;A26:S | CHEMBL2106696 | 0 | 1 | 19,362 | [
"\n RDKit 3D\n\n 62 66 0 0 0 0 0 0 0 0999 V2000\n -3.5971 3.8159 0.9332 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7987 2.1392 1.2448 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0896 1.4921 0.1773 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.5092 0.1531 0.3084 O ... |
CHEMBL2106589::en3_A28:S;A30:S;A33:R;A35:S | CHEMBL2106589 | 3 | 19 | 19,363 | [
"\n RDKit 3D\n\n 95 96 0 0 0 0 0 0 0 0999 V2000\n -10.6699 1.6428 -0.3191 C 0 0 0 0 0 0 0 0 0 0 0 0\n -11.7545 0.4800 -0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0\n -11.6703 -0.4844 -1.0561 C 0 0 0 0 0 0 0 0 0 0 0 0\n -11.0475 -1.8198 -0.4527 C ... |
CHEMBL2106832::en0_A11:R | CHEMBL2106832 | 0 | 3 | 19,382 | [
"\n RDKit 3D\n\n 69 69 0 0 0 0 0 0 0 0999 V2000\n 8.7666 0.1404 1.4192 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0052 -0.5985 0.3791 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8595 0.5274 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8450 0.5033 1.0682 C ... |
CHEMBL2106806::en0_A2:R;A6:R;A7:R;A25:R;A27:R;A30:S | CHEMBL2106806 | 0 | 1 | 19,385 | [
"\n RDKit 3D\n\n 63 68 0 0 0 0 0 0 0 0999 V2000\n -3.6040 3.4652 1.2822 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8616 2.2523 0.8530 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4300 1.3092 0.1889 C 0 0 2 0 0 0 0 0 0 0 0 0\n -5.1980 1.7179 -0.8543 O ... |
CHEMBL2106699::en4_A1:R;A3:R;A4:R;A13:S;A15:S;A17:R;A20:S;A22:S | CHEMBL2106699 | 4 | 3 | 19,386 | [
"\n RDKit 3D\n\n 70 74 0 0 0 0 0 0 0 0999 V2000\n 1.9721 -0.8748 -3.1031 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9862 -1.5983 -2.0572 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.3981 -0.9212 -2.3914 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1264 -1.2356 -1.1224 C ... |
CHEMBL2106813::en4_A13:R;A15:R;A17:S;A19:S | CHEMBL2106813 | 4 | 2 | 19,389 | [
"\n RDKit 3D\n\n 53 55 0 0 0 0 0 0 0 0999 V2000\n -4.4738 3.3747 0.7546 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2366 2.0924 0.5822 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6607 1.0760 0.4032 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2227 0.7607 0.4722 C ... |
CHEMBL2106806::en2_A2:R;A6:S;A7:R;A25:R;A27:R;A30:S | CHEMBL2106806 | 2 | 1 | 19,391 | [
"\n RDKit 3D\n\n 63 68 0 0 0 0 0 0 0 0999 V2000\n -4.7406 -3.4439 -0.4052 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8085 -2.5371 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0741 -1.0033 0.6878 C 0 0 2 0 0 0 0 0 0 0 0 0\n -5.9254 -1.1569 1.7393 O ... |
CHEMBL2106853::en0_A2:R;A13:R | CHEMBL2106853 | 0 | 1 | 19,392 | [
"\n RDKit 3D\n\n 38 40 0 0 0 0 0 0 0 0999 V2000\n 0.3543 -2.4765 -1.4454 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1630 -1.3942 -0.8408 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0910 -1.1232 0.5335 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.4572 -1.5409 0.8495 C ... |
CHEMBL2106806::en3_A2:S;A6:S;A7:R;A25:R;A27:R;A30:S | CHEMBL2106806 | 3 | 1 | 19,393 | [
"\n RDKit 3D\n\n 63 68 0 0 0 0 0 0 0 0999 V2000\n -6.2724 2.1971 1.4635 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1443 1.4106 1.5041 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7973 1.0109 1.4958 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.7151 1.9752 1.6544 O ... |
CHEMBL2106853::en1_A2:S;A13:R | CHEMBL2106853 | 1 | 1 | 19,394 | [
"\n RDKit 3D\n\n 38 40 0 0 0 0 0 0 0 0999 V2000\n -0.8799 2.2608 2.4168 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7438 0.7036 2.1709 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1414 0.6215 1.0823 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.6572 0.3061 1.5500 C ... |
CHEMBL2106806::en4_A2:R;A6:R;A7:S;A25:R;A27:R;A30:S | CHEMBL2106806 | 4 | 1 | 19,395 | [
"\n RDKit 3D\n\n 63 68 0 0 0 0 0 0 0 0999 V2000\n -4.8282 3.1961 -0.3283 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5855 1.9297 0.2926 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5238 0.8515 0.9557 C 0 0 2 0 0 0 0 0 0 0 0 0\n -5.7480 0.5032 1.4105 O ... |
CHEMBL2106853::en2_A2:R;A13:S | CHEMBL2106853 | 2 | 1 | 19,396 | [
"\n RDKit 3D\n\n 38 40 0 0 0 0 0 0 0 0999 V2000\n 0.8803 -3.0067 -0.6657 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1163 -2.4543 -1.0517 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5282 -1.1875 -0.2224 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.9733 -1.2056 -0.2501 C ... |
CHEMBL2106832::en1_A11:S | CHEMBL2106832 | 1 | 4 | 19,397 | [
"\n RDKit 3D\n\n 69 69 0 0 0 0 0 0 0 0999 V2000\n 5.4478 3.1585 0.8911 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3901 1.8836 -0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8562 0.7326 0.4443 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0193 -0.3795 -0.6447 C ... |
CHEMBL2106853::en3_A2:S;A13:S | CHEMBL2106853 | 3 | 1 | 19,401 | [
"\n RDKit 3D\n\n 38 40 0 0 0 0 0 0 0 0999 V2000\n 1.0162 -2.3122 1.4118 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0958 -1.8980 1.1145 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4175 -1.8751 -0.2451 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.8675 -1.9473 -0.3044 C ... |
CHEMBL2106806::en1_A2:S;A6:R;A7:R;A25:R;A27:R;A30:S | CHEMBL2106806 | 1 | 1 | 19,402 | [
"\n RDKit 3D\n\n 63 68 0 0 0 0 0 0 0 0999 V2000\n -6.3833 2.5384 -1.1870 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6295 1.3560 -0.9455 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8506 0.3230 -0.8535 C 0 0 1 0 0 0 0 0 0 0 0 0\n -5.6268 -0.8149 -1.0807 O ... |
CHEMBL2106813::en0_A13:R;A15:R;A17:R;A19:S | CHEMBL2106813 | 0 | 2 | 19,403 | [
"\n RDKit 3D\n\n 53 55 0 0 0 0 0 0 0 0999 V2000\n 4.2061 -1.5600 2.9944 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1360 -1.0610 2.2129 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6251 -0.3053 1.0837 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3692 -0.3990 0.7456 C ... |
CHEMBL2106812::en1_A2:S;A6:R;A7:R;A17:R;A20:S | CHEMBL2106812 | 1 | 1 | 19,405 | [
"\n RDKit 3D\n\n 50 53 0 0 0 0 0 0 0 0999 V2000\n -5.5905 -0.0054 0.2399 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2521 -0.0762 0.7467 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0151 -0.5375 0.1497 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.2742 -1.2303 1.2284 O ... |
CHEMBL2106814::en1_A6:R;A9:S | CHEMBL2106814 | 1 | 1 | 19,406 | [
"\n RDKit 3D\n\n 42 42 0 0 0 0 0 0 0 0999 V2000\n 4.5582 -0.0597 -1.4955 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2174 0.5436 -0.1641 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4419 1.0345 0.7278 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2362 -0.0045 0.6178 C ... |
CHEMBL2106828::en4_A2:R;A6:R;A7:S;A16:R;A17:R;A20:S | CHEMBL2106828 | 4 | 1 | 19,407 | [
"\n RDKit 3D\n\n 50 53 0 0 0 0 0 0 0 0999 V2000\n -3.7436 2.4594 -0.7714 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4866 1.0977 -1.2663 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3638 -0.0579 -0.6464 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.3351 -0.8733 -1.2321 O ... |
CHEMBL2106868::en0_A1:S;A9:R;A14:S | CHEMBL2106868 | 0 | 2 | 19,408 | [
"\n RDKit 3D\n\n 40 41 0 0 0 0 0 0 0 0999 V2000\n -4.9768 -0.9679 -0.3949 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0441 -0.4452 0.7599 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.5583 1.1533 1.0843 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4649 1.6159 2.1726 O ... |
CHEMBL2106828::en1_A2:S;A6:R;A7:R;A16:R;A17:R;A20:S | CHEMBL2106828 | 1 | 1 | 19,410 | [
"\n RDKit 3D\n\n 50 53 0 0 0 0 0 0 0 0999 V2000\n 4.8658 1.1479 -0.4270 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6649 0.7918 -0.5538 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6567 0.7571 0.5072 C 0 0 1 0 0 0 0 0 0 0 0 0\n 3.3741 0.5562 1.7439 O ... |
CHEMBL2106868::en4_A1:S;A9:R;A14:R | CHEMBL2106868 | 4 | 2 | 19,411 | [
"\n RDKit 3D\n\n 40 41 0 0 0 0 0 0 0 0999 V2000\n 4.0047 1.0591 1.6861 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7964 -0.4978 1.1558 C 0 0 2 0 0 0 0 0 0 0 0 0\n 4.7525 -0.5211 -0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1900 0.2644 -0.8213 O ... |
CHEMBL2106868::en1_A1:R;A9:R;A14:S | CHEMBL2106868 | 1 | 2 | 19,413 | [
"\n RDKit 3D\n\n 40 41 0 0 0 0 0 0 0 0999 V2000\n 4.3059 -1.0577 0.5097 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7613 0.0009 -0.0058 C 0 0 1 0 0 0 0 0 0 0 0 0\n 4.0471 0.1819 -1.5149 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3692 -0.2009 -2.3809 O ... |
CHEMBL2106816::en0_A7:R;A11:R;A12:S;A22:R;A25:S | CHEMBL2106816 | 0 | 5 | 19,415 | [
"\n RDKit 3D\n\n 64 64 0 0 0 0 0 0 0 0999 V2000\n -6.9207 -1.3997 1.1306 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4764 -1.2089 -0.1953 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7365 0.3589 -0.3002 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2572 0.2993 0.3203 C ... |
CHEMBL2106816::en2_A7:R;A11:S;A12:S;A22:R;A25:S | CHEMBL2106816 | 2 | 4 | 19,420 | [
"\n RDKit 3D\n\n 64 64 0 0 0 0 0 0 0 0999 V2000\n -7.4889 -2.3930 0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6831 -1.1107 -0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4242 -0.0064 0.1079 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3201 -0.1942 -1.0236 C ... |
CHEMBL2106868::en3_A1:R;A9:S;A14:S | CHEMBL2106868 | 3 | 2 | 19,424 | [
"\n RDKit 3D\n\n 40 41 0 0 0 0 0 0 0 0999 V2000\n 4.5499 -0.5532 1.1337 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8444 0.3997 0.5995 C 0 0 1 0 0 0 0 0 0 0 0 0\n 4.5098 0.9616 -0.7520 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1152 0.7553 -1.8456 O ... |
CHEMBL2106816::en1_A7:S;A11:R;A12:S;A22:R;A25:S | CHEMBL2106816 | 1 | 5 | 19,426 | [
"\n RDKit 3D\n\n 64 64 0 0 0 0 0 0 0 0999 V2000\n -6.7050 -1.1142 -1.8957 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6235 -1.2407 -0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0676 0.3047 0.2714 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5022 0.4819 -0.0436 C ... |
CHEMBL2106868::en2_A1:S;A9:S;A14:S | CHEMBL2106868 | 2 | 2 | 19,431 | [
"\n RDKit 3D\n\n 40 41 0 0 0 0 0 0 0 0999 V2000\n 4.5859 1.4244 -0.1941 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1060 -0.1741 0.1416 C 0 0 2 0 0 0 0 0 0 0 0 0\n 4.7555 -0.9433 -0.8303 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1351 -0.7574 -1.9709 O ... |
CHEMBL2106816::en4_A7:R;A11:R;A12:R;A22:R;A25:S | CHEMBL2106816 | 4 | 4 | 19,433 | [
"\n RDKit 3D\n\n 64 64 0 0 0 0 0 0 0 0999 V2000\n -4.7863 2.0564 -3.3633 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1691 1.6620 -1.8428 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1092 1.0595 -0.9976 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7940 1.0689 0.5125 C ... |
CHEMBL2106825::en0_A3:R;A7:R;A8:R;A18:R;A20:R;A23:S | CHEMBL2106825 | 0 | 1 | 19,437 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n 4.1378 1.6857 0.7669 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4927 0.7298 -0.2075 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2998 1.4502 -1.2847 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1652 -0.5179 0.1083 C ... |
CHEMBL2106825::en4_A3:R;A7:R;A8:S;A18:R;A20:R;A23:S | CHEMBL2106825 | 4 | 1 | 19,438 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n 2.5717 -2.2838 1.0929 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3393 -1.0042 1.1724 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6955 -0.2963 2.0444 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0845 0.0242 0.0633 C ... |
CHEMBL2106816::en3_A7:S;A11:S;A12:S;A22:R;A25:S | CHEMBL2106816 | 3 | 3 | 19,439 | [
"\n RDKit 3D\n\n 64 64 0 0 0 0 0 0 0 0999 V2000\n -5.7271 4.3170 -0.4341 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7353 2.9396 -0.6635 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9378 1.9755 0.2728 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9753 0.7514 -0.1209 C ... |
CHEMBL2106828::en0_A2:R;A6:R;A7:R;A16:R;A17:R;A20:S | CHEMBL2106828 | 0 | 1 | 19,442 | [
"\n RDKit 3D\n\n 50 53 0 0 0 0 0 0 0 0999 V2000\n -4.1509 -0.7416 -2.3770 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3681 -0.1826 -1.4436 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3282 -0.0834 0.0556 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.3838 -0.8411 0.5009 O ... |
CHEMBL2106814::en0_A6:S;A9:R | CHEMBL2106814 | 0 | 1 | 19,443 | [
"\n RDKit 3D\n\n 42 42 0 0 0 0 0 0 0 0999 V2000\n 4.5632 0.1136 -1.0741 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9843 0.7227 0.1429 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0454 1.4026 1.1519 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9993 0.0939 0.8348 C ... |
CHEMBL2106955::en0_A4:R | CHEMBL2106955 | 0 | 2 | 19,444 | [
"\n RDKit 3D\n\n 27 28 0 0 0 0 0 0 0 0999 V2000\n -5.2360 -0.3122 1.7458 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2422 -0.1741 1.1311 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1985 0.0574 -0.3994 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6334 0.1098 -0.7632 C ... |
CHEMBL2106828::en3_A2:S;A6:S;A7:R;A16:R;A17:R;A20:S | CHEMBL2106828 | 3 | 1 | 19,446 | [
"\n RDKit 3D\n\n 50 53 0 0 0 0 0 0 0 0999 V2000\n 5.2257 0.7318 0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0677 0.8908 0.0953 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0176 0.2714 -0.5467 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.8192 0.9584 -1.7536 O ... |
CHEMBL2106877::en4_A17:R;A21:R;A26:R | CHEMBL2106877 | 4 | 3 | 19,447 | [
"\n RDKit 3D\n\n 48 51 0 0 0 0 0 0 0 0999 V2000\n -4.5088 -3.8692 0.1832 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2261 -2.6040 0.4342 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1805 -1.4290 0.7302 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5791 -0.2538 0.7786 N ... |
CHEMBL2106877::en0_A17:R;A21:R;A26:S | CHEMBL2106877 | 0 | 3 | 19,450 | [
"\n RDKit 3D\n\n 48 51 0 0 0 0 0 0 0 0999 V2000\n 0.2823 -2.9138 -0.7040 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6848 -2.4351 -0.7841 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8114 -2.7081 -1.4886 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9085 -1.9015 -1.4745 N ... |
CHEMBL2106699::en0_A1:R;A3:R;A4:S;A13:S;A15:S;A17:R;A20:S;A22:S | CHEMBL2106699 | 0 | 3 | 19,453 | [
"\n RDKit 3D\n\n 70 74 0 0 0 0 0 0 0 0999 V2000\n 2.3674 2.6305 -0.3054 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2553 1.8557 -0.9380 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.0627 2.4784 -0.3634 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9745 1.5138 -1.0684 C ... |
CHEMBL2106877::en3_A17:S;A21:S;A26:S | CHEMBL2106877 | 3 | 4 | 19,456 | [
"\n RDKit 3D\n\n 48 51 0 0 0 0 0 0 0 0999 V2000\n -0.6149 2.4972 1.2880 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8422 1.5995 1.3660 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0092 2.2560 1.9232 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9066 1.3625 1.7295 N ... |
CHEMBL2106877::en2_A17:R;A21:S;A26:S | CHEMBL2106877 | 2 | 4 | 19,460 | [
"\n RDKit 3D\n\n 48 51 0 0 0 0 0 0 0 0999 V2000\n -3.3717 -0.0278 4.5649 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6643 -0.1347 3.2369 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8347 0.4775 2.6653 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7157 0.4043 1.3511 N ... |
CHEMBL2106825::en2_A3:R;A7:S;A8:R;A18:R;A20:R;A23:S | CHEMBL2106825 | 2 | 1 | 19,464 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n 4.1193 -1.5651 1.5078 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3384 -0.5457 1.4006 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7668 0.1544 2.3313 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3853 0.2504 -0.0017 C ... |
CHEMBL2106955::en1_A4:S | CHEMBL2106955 | 1 | 3 | 19,465 | [
"\n RDKit 3D\n\n 27 28 0 0 0 0 0 0 0 0999 V2000\n 3.7486 -1.8491 1.7399 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4475 -1.2106 1.0664 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1340 -0.5691 -0.2429 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2014 0.3028 -0.9379 C ... |
CHEMBL2106825::en3_A3:S;A7:S;A8:R;A18:R;A20:R;A23:S | CHEMBL2106825 | 3 | 1 | 19,468 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n -4.9792 1.3659 0.7328 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6021 -0.1056 0.0826 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3546 -0.3101 -0.7436 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1938 -0.6578 0.4211 C ... |
CHEMBL2106880::en4_A4:R;A7:R;A8:S;A11:R;A18:S;A20:R;A23:S | CHEMBL2106880 | 4 | 1 | 19,469 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n 5.7212 -2.0452 -0.5320 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1180 -0.9675 -0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6226 0.3490 -0.1295 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0244 -1.0488 0.4851 O ... |
CHEMBL2106851::en1_A4:R;A21:R;A22:R;A34:S;A35:S | CHEMBL2106851 | 1 | 2 | 19,470 | [
"\n RDKit 3D\n\n 62 68 0 0 0 0 0 0 0 0999 V2000\n -0.9623 -5.9635 -0.2575 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7724 -4.7247 -0.0677 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2334 -3.8622 -1.2784 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9030 -2.3764 -1.2976 C ... |
CHEMBL2106825::en1_A3:S;A7:R;A8:R;A18:R;A20:R;A23:S | CHEMBL2106825 | 1 | 1 | 19,472 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n 5.3033 0.8693 -0.7216 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0452 0.0001 -0.7757 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7813 -0.2974 -1.8255 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2440 0.2328 0.4499 C ... |
CHEMBL2106851::en0_A4:R;A21:S;A22:R;A34:S;A35:S | CHEMBL2106851 | 0 | 3 | 19,473 | [
"\n RDKit 3D\n\n 62 68 0 0 0 0 0 0 0 0999 V2000\n -0.8575 6.3510 0.5284 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3144 4.8451 0.3762 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6237 4.2828 1.5509 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7213 2.9634 1.7202 C ... |
CHEMBL2106858::en1_A8:R;A12:R;A13:S;A22:R;A24:R;A25:R;A28:S | CHEMBL2106858 | 1 | 2 | 19,476 | [
"\n RDKit 3D\n\n 70 74 0 0 0 0 0 0 0 0999 V2000\n -7.9535 1.1663 -1.1402 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4855 0.5980 -1.2472 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2235 -0.5800 -0.9021 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6524 -0.8814 -0.7359 C ... |
CHEMBL2106978::en2_A3:S;A5:R | CHEMBL2106978 | 2 | 1 | 19,478 | [
"\n RDKit 3D\n\n 25 24 0 0 0 0 0 0 0 0999 V2000\n -2.8901 1.0190 1.0118 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8070 -0.5077 1.2157 C 0 0 0 0 0 3 0 0 0 0 0 0\n -2.4273 -0.9547 2.1433 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2077 -0.5868 -0.2047 C ... |
CHEMBL2106877::en1_A17:S;A21:R;A26:S | CHEMBL2106877 | 1 | 4 | 19,479 | [
"\n RDKit 3D\n\n 48 51 0 0 0 0 0 0 0 0999 V2000\n 3.0200 -3.6594 2.8244 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4862 -2.7291 2.0419 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8195 -2.1508 1.6140 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8684 -1.1210 0.8413 N ... |
CHEMBL2106828::en2_A2:R;A6:S;A7:R;A16:R;A17:R;A20:S | CHEMBL2106828 | 2 | 1 | 19,483 | [
"\n RDKit 3D\n\n 50 53 0 0 0 0 0 0 0 0999 V2000\n -4.6755 2.1419 0.6924 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6699 0.9964 0.8412 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3821 0.2029 -0.2540 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.2553 0.2464 -1.2944 O ... |
CHEMBL2106864::en3_A4:S;A7:S;A8:R;A11:R;A17:R;A19:R;A22:S | CHEMBL2106864 | 3 | 2 | 19,484 | [
"\n RDKit 3D\n\n 69 73 0 0 0 0 0 0 0 0999 V2000\n 4.4611 -1.5550 1.8198 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8953 -1.2214 0.6624 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9006 -0.2723 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8097 -1.0960 0.1136 O ... |
CHEMBL2106880::en3_A4:S;A7:S;A8:R;A11:R;A18:S;A20:R;A23:S | CHEMBL2106880 | 3 | 1 | 19,486 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n 6.2824 0.6264 0.4052 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0854 0.4339 -0.2796 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7485 1.5480 -0.9938 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5093 -0.5079 -0.0749 O ... |
CHEMBL2106589::en2_A28:R;A30:S;A33:R;A35:S | CHEMBL2106589 | 2 | 18 | 19,487 | [
"\n RDKit 3D\n\n 95 96 0 0 0 0 0 0 0 0999 V2000\n 10.9912 0.8955 4.6566 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4590 -0.3031 3.7932 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7043 0.3295 2.3334 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1449 -0.6659 1.3171 C ... |
CHEMBL2106978::en3_A7:R;A9:R | CHEMBL2106978 | 3 | 2 | 19,505 | [
"\n RDKit 3D\n\n 25 23 0 0 0 0 0 0 0 0999 V2000\n 1.4278 0.5934 0.8712 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3193 0.7173 1.0767 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0482 2.0910 1.2263 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5618 -1.5372 -0.7312 C ... |
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