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 |
|---|---|---|---|---|---|
CHEMBL1201377::en1_A4:R;A10:S;A11:R;A16:R | CHEMBL1201377 | 1 | 5 | 3,193 | [
"\n RDKit 3D\n\n 62 62 0 0 0 0 0 0 0 0999 V2000\n -8.4404 -0.8599 -0.8904 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8952 -1.2149 -1.2027 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0182 -1.5404 -0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4423 -1.7048 -0.4022 C ... |
CHEMBL1201352::en1_A4:S;A6:R;A7:R;A10:R;A12:S;A17:R;A25:S;A27:R;A30:S;A32:S | CHEMBL1201352 | 1 | 1 | 3,198 | [
"\n RDKit 3D\n\n104108 0 0 0 0 0 0 0 0999 V2000\n -6.5023 -3.5080 -0.7074 C 0 0 0 0 0 3 0 0 0 0 0 0\n -6.2304 -2.3439 -0.5920 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2906 -1.3586 0.5393 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9714 1.4970 -0.3822 N ... |
CHEMBL1201387::en3_A1:R;A3:S;A18:S;A23:S;A28:S | CHEMBL1201387 | 3 | 6 | 3,199 | [
"\n RDKit 3D\n\n 59 61 0 0 0 0 0 0 0 0999 V2000\n -0.2008 1.6008 -2.5540 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2472 0.7002 -1.1384 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.5557 1.4338 -0.6848 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3552 0.5517 0.2581 C ... |
CHEMBL1201369::en4_A9:R;A11:R;A14:R;A18:R;A26:R;A28:S | CHEMBL1201369 | 4 | 4 | 3,205 | [
"\n RDKit 3D\n\n 48 50 0 0 0 0 0 0 0 0999 V2000\n -4.7609 2.9493 1.4752 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6970 1.7063 0.7100 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5286 1.9044 -0.2411 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6165 0.8133 -1.1417 C ... |
CHEMBL1201377::en0_A4:S;A10:S;A11:R;A16:R | CHEMBL1201377 | 0 | 6 | 3,209 | [
"\n RDKit 3D\n\n 62 62 0 0 0 0 0 0 0 0999 V2000\n -6.9786 1.2637 -0.3887 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7324 0.8217 -1.2443 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4131 0.6416 -0.5253 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3397 -0.8274 0.0235 C ... |
CHEMBL1201352::en0_A4:R;A6:R;A7:R;A10:R;A12:S;A17:R;A25:S;A27:R;A30:S;A32:S | CHEMBL1201352 | 0 | 1 | 3,215 | [
"\n RDKit 3D\n\n104108 0 0 0 0 0 0 0 0999 V2000\n -8.7336 0.8100 0.2088 C 0 0 0 0 0 3 0 0 0 0 0 0\n -7.7924 -0.3711 -0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7776 -0.7173 0.6733 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7992 1.3554 -0.1852 N ... |
CHEMBL1201377::en3_A4:R;A10:R;A11:R;A16:R | CHEMBL1201377 | 3 | 6 | 3,216 | [
"\n RDKit 3D\n\n 62 62 0 0 0 0 0 0 0 0999 V2000\n -6.9899 1.1312 -1.2953 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6254 0.1861 -1.5518 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0233 -0.3523 -0.3582 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6232 -1.0762 -0.7171 C ... |
CHEMBL1201370::en2_A11:R;A13:S;A16:S;A20:R;A28:S;A30:S | CHEMBL1201370 | 2 | 5 | 3,222 | [
"\n RDKit 3D\n\n 46 48 0 0 0 0 0 0 0 0999 V2000\n -7.1440 2.2435 -0.3122 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7217 1.9884 -0.2807 C 0 0 0 0 0 3 0 0 0 0 0 0\n -5.0172 3.3297 -0.5407 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6167 3.2525 -0.6191 C ... |
CHEMBL1201384::en4_A5:S;A8:R;A11:R;A15:R | CHEMBL1201384 | 4 | 6 | 3,227 | [
"\n RDKit 3D\n\n 43 44 0 0 0 0 0 0 0 0999 V2000\n -6.7015 2.1941 0.7495 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6700 1.1714 0.3665 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5558 1.1115 -1.0348 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5048 0.2076 -1.4211 C ... |
CHEMBL1201289::en3_A18:S;A19:S;A21:S;A23:S;A24:S;A28:S;A30:S;A37:S;A41:R | CHEMBL1201289 | 3 | 12 | 3,233 | [
"\n RDKit 3D\n\n107108 0 0 0 0 0 0 0 0999 V2000\n 8.3468 2.7398 -0.1069 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3241 1.5878 -0.7896 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7910 0.6094 0.0491 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7310 -0.4066 -0.7548 C ... |
CHEMBL1201369::en3_A9:S;A11:S;A14:S;A18:R;A26:R;A28:S | CHEMBL1201369 | 3 | 7 | 3,245 | [
"\n RDKit 3D\n\n 48 50 0 0 0 0 0 0 0 0999 V2000\n -6.6333 -0.3015 -1.9963 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9167 0.1397 -0.8701 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5734 1.0387 -0.0365 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9515 1.7427 1.0106 C ... |
CHEMBL1201384::en0_A5:S;A8:R;A11:S;A15:R | CHEMBL1201384 | 0 | 5 | 3,252 | [
"\n RDKit 3D\n\n 43 44 0 0 0 0 0 0 0 0999 V2000\n -5.0192 -0.7708 -3.3942 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3638 -0.5048 -2.1617 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1065 -0.8370 -1.6923 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5423 -0.3709 -0.5320 C ... |
CHEMBL1201187::en0_A9:S;A11:S;A14:R;A19:S | CHEMBL1201187 | 0 | 6 | 3,257 | [
"\n RDKit 3D\n\n 78 82 0 0 0 0 0 0 0 0999 V2000\n -4.9566 -2.5044 -1.6836 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4571 -1.4067 -1.1588 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6945 -0.9116 -1.2254 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7763 0.3095 -0.7983 N ... |
CHEMBL1201383::en3_A5:S;A7:S;A10:S;A14:R;A22:S | CHEMBL1201383 | 3 | 5 | 3,263 | [
"\n RDKit 3D\n\n 44 45 0 0 0 0 0 0 0 0999 V2000\n -4.0951 -2.8735 -2.5455 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6261 -2.2040 -1.4879 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2139 -1.7200 -1.2654 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8323 -0.8664 -0.2950 C ... |
CHEMBL1201384::en1_A5:R;A8:R;A11:S;A15:R | CHEMBL1201384 | 1 | 6 | 3,268 | [
"\n RDKit 3D\n\n 43 44 0 0 0 0 0 0 0 0999 V2000\n -4.8251 -3.5536 -1.1511 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8384 -2.7557 -0.9312 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5284 -2.6351 -1.5545 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6175 -1.6082 -1.4139 C ... |
CHEMBL1201352::en2_A4:R;A6:S;A7:R;A10:R;A12:S;A17:R;A25:S;A27:R;A30:S;A32:S | CHEMBL1201352 | 2 | 1 | 3,274 | [
"\n RDKit 3D\n\n104108 0 0 0 0 0 0 0 0999 V2000\n -6.5736 0.3550 3.1114 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4635 -0.6408 3.6614 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2617 -0.6240 2.9705 C 0 0 0 0 0 3 0 0 0 0 0 0\n -4.9886 -0.6362 -0.2731 N ... |
CHEMBL1201383::en0_A5:R;A7:R;A10:S;A14:R;A22:S | CHEMBL1201383 | 0 | 4 | 3,275 | [
"\n RDKit 3D\n\n 44 45 0 0 0 0 0 0 0 0999 V2000\n -5.2852 3.8298 -0.4967 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7015 2.4616 0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1144 2.0892 1.2486 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4712 0.8693 1.5878 C ... |
CHEMBL1201370::en4_A11:R;A13:R;A16:R;A20:R;A28:S;A30:S | CHEMBL1201370 | 4 | 5 | 3,279 | [
"\n RDKit 3D\n\n 46 48 0 0 0 0 0 0 0 0999 V2000\n -6.4722 -1.7089 -1.2379 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6070 -0.8268 -1.2899 C 0 0 0 0 0 3 0 0 0 0 0 0\n -5.8970 0.2742 -2.2444 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0496 1.2994 -2.4182 C ... |
CHEMBL1201379::en1_A9:S;A10:S;A13:S;A27:R;A30:S | CHEMBL1201379 | 1 | 8 | 3,284 | [
"\n RDKit 3D\n\n 61 62 0 0 0 0 0 0 0 0999 V2000\n 4.2891 0.5364 -1.6459 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0505 1.1594 -0.9764 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3536 1.6062 -1.3148 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6956 2.2228 0.1404 C ... |
CHEMBL1201373::en3_A2:R;A7:S;A9:S;A15:S;A17:S;A20:S;A23:S;A29:S | CHEMBL1201373 | 3 | 4 | 3,292 | [
"\n RDKit 3D\n\n 68 69 0 0 0 0 0 0 0 0999 V2000\n -4.1830 4.0264 0.1461 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4408 3.2725 -1.1254 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4596 1.9579 -1.1333 C 0 0 1 0 0 0 0 0 0 0 0 0\n -4.8377 1.3835 -2.4926 C ... |
CHEMBL1201352::en3_A4:S;A6:S;A7:R;A10:R;A12:S;A17:R;A25:S;A27:R;A30:S;A32:S | CHEMBL1201352 | 3 | 1 | 3,296 | [
"\n RDKit 3D\n\n104108 0 0 0 0 0 0 0 0999 V2000\n 6.9108 1.1688 2.7633 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6214 0.3453 1.8109 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1185 -0.4905 1.1125 C 0 0 0 0 0 3 0 0 0 0 0 0\n 4.5951 1.5447 0.1383 N ... |
CHEMBL1201383::en1_A5:S;A7:R;A10:S;A14:R;A22:S | CHEMBL1201383 | 1 | 5 | 3,297 | [
"\n RDKit 3D\n\n 44 45 0 0 0 0 0 0 0 0999 V2000\n 6.4389 3.1824 -0.3667 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6193 2.0210 -0.0423 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2921 2.4047 -0.4643 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5298 1.3426 -0.2158 C ... |
CHEMBL1201383::en4_A5:R;A7:R;A10:R;A14:R;A22:S | CHEMBL1201383 | 4 | 6 | 3,302 | [
"\n RDKit 3D\n\n 44 45 0 0 0 0 0 0 0 0999 V2000\n 6.5084 0.4253 1.6522 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4561 -0.0979 1.1226 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5208 -0.5282 -0.1562 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4112 -0.8350 -0.7346 C ... |
CHEMBL1201387::en2_A1:S;A3:S;A18:S;A23:S;A28:S | CHEMBL1201387 | 2 | 3 | 3,308 | [
"\n RDKit 3D\n\n 59 61 0 0 0 0 0 0 0 0999 V2000\n -0.3369 -0.8392 -2.5439 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3164 -0.0091 -1.2942 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.0069 0.5836 -0.7437 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1425 -0.4561 -0.6473 C ... |
CHEMBL1201387::en1_A1:R;A3:R;A18:S;A23:S;A28:S | CHEMBL1201387 | 1 | 4 | 3,311 | [
"\n RDKit 3D\n\n 59 61 0 0 0 0 0 0 0 0999 V2000\n -0.7026 0.7400 2.1197 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3167 0.2871 0.7361 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.9922 -0.1147 0.4490 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2659 0.5148 0.9236 C ... |
CHEMBL1201391::en3_A8:S;A10:R;A16:S;A18:S;A21:S;A24:S;A30:S | CHEMBL1201391 | 3 | 3 | 3,315 | [
"\n RDKit 3D\n\n 71 72 0 0 0 0 0 0 0 0999 V2000\n 2.8756 3.0041 -2.6276 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2881 3.0508 -1.1784 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5043 2.1367 -0.1592 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0652 1.7577 0.0539 C ... |
CHEMBL1201379::en4_A9:R;A10:S;A13:R;A27:R;A30:S | CHEMBL1201379 | 4 | 8 | 3,318 | [
"\n RDKit 3D\n\n 61 62 0 0 0 0 0 0 0 0999 V2000\n 7.6426 0.8767 -0.7111 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5672 -0.3662 -1.1763 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5486 -1.0937 -1.2250 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4365 -0.5876 -1.9335 C ... |
CHEMBL1201373::en2_A2:S;A7:S;A9:S;A15:S;A17:S;A20:S;A23:S;A29:S | CHEMBL1201373 | 2 | 3 | 3,326 | [
"\n RDKit 3D\n\n 68 69 0 0 0 0 0 0 0 0999 V2000\n -5.0742 3.6970 -0.4194 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3397 2.1281 -0.1674 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9462 2.4043 0.5274 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.8010 3.0700 -0.3251 C ... |
CHEMBL1201387::en0_A1:S;A3:R;A18:S;A23:S;A28:S | CHEMBL1201387 | 0 | 6 | 3,329 | [
"\n RDKit 3D\n\n 59 61 0 0 0 0 0 0 0 0999 V2000\n -0.6520 2.0161 2.9418 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1513 0.8246 1.9575 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.3324 0.9873 1.9306 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0657 -0.1416 1.2169 C ... |
CHEMBL1201379::en3_A9:S;A10:R;A13:S;A27:R;A30:S | CHEMBL1201379 | 3 | 8 | 3,335 | [
"\n RDKit 3D\n\n 61 62 0 0 0 0 0 0 0 0999 V2000\n 7.3135 0.5190 2.7053 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8017 -0.3946 1.9329 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9002 -0.9741 2.0879 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3438 -0.3318 0.5350 C ... |
CHEMBL1201289::en0_A18:R;A19:R;A21:S;A23:S;A24:S;A28:S;A30:S;A37:S;A41:R | CHEMBL1201289 | 0 | 15 | 3,343 | [
"\n RDKit 3D\n\n107108 0 0 0 0 0 0 0 0999 V2000\n 10.9846 -4.3225 0.1498 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.7268 -3.4056 -0.5541 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9979 -1.8635 -0.4784 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7139 -1.9529 -1.1594 C ... |
CHEMBL1201373::en1_A2:R;A7:R;A9:S;A15:S;A17:S;A20:S;A23:S;A29:S | CHEMBL1201373 | 1 | 4 | 3,358 | [
"\n RDKit 3D\n\n 68 69 0 0 0 0 0 0 0 0999 V2000\n -3.9633 2.6854 -2.0319 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8439 1.5448 -1.3187 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6951 0.4451 -2.0996 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.9222 0.5834 -3.4536 C ... |
CHEMBL1201387::en4_A1:S;A3:R;A18:R;A23:S;A28:S | CHEMBL1201387 | 4 | 7 | 3,362 | [
"\n RDKit 3D\n\n 59 61 0 0 0 0 0 0 0 0999 V2000\n -0.5293 3.1097 2.4329 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0853 1.8323 1.5949 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.3464 2.5166 0.9721 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9509 1.5960 -0.0617 C ... |
CHEMBL1201388::en0_A1:S;A10:R;A11:S;A14:R;A20:R;A23:S;A25:S | CHEMBL1201388 | 0 | 1 | 3,369 | [
"\n RDKit 3D\n\n 56 59 0 0 0 0 0 0 0 0999 V2000\n 2.8952 1.7528 -1.2649 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4348 0.3962 -0.3071 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.8034 0.8615 1.1671 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3889 0.7869 1.4288 C ... |
CHEMBL1201373::en4_A2:S;A7:R;A9:R;A15:S;A17:S;A20:S;A23:S;A29:S | CHEMBL1201373 | 4 | 4 | 3,370 | [
"\n RDKit 3D\n\n 68 69 0 0 0 0 0 0 0 0999 V2000\n -1.0473 2.3995 1.7975 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4694 2.2750 2.0928 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1637 1.1662 1.7898 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.7562 0.0333 2.7928 C ... |
CHEMBL1201402::en1_A2:R;A9:S | CHEMBL1201402 | 1 | 1 | 3,374 | [
"\n RDKit 3D\n\n 51 52 0 0 0 0 0 0 0 0999 V2000\n 2.7106 -1.3263 -2.0900 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4076 -0.9105 -1.8552 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9919 -0.5911 -0.3962 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.0053 0.2155 0.2923 O ... |
CHEMBL1201379::en0_A9:R;A10:S;A13:S;A27:R;A30:S | CHEMBL1201379 | 0 | 8 | 3,375 | [
"\n RDKit 3D\n\n 61 62 0 0 0 0 0 0 0 0999 V2000\n -6.8263 -0.6810 4.3596 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9601 -1.4959 3.4578 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.1544 -1.3531 2.9108 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8304 -2.0803 2.6405 C ... |
CHEMBL1201187::en1_A9:R;A11:S;A14:R;A19:S | CHEMBL1201187 | 1 | 7 | 3,383 | [
"\n RDKit 3D\n\n 78 82 0 0 0 0 0 0 0 0999 V2000\n 4.2374 -0.7219 2.3550 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9698 -0.2113 1.3256 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2132 0.4658 1.3938 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6116 0.9843 0.2105 N ... |
CHEMBL1201398::en3_A7:R;A20:R | CHEMBL1201398 | 3 | 3 | 3,390 | [
"\n RDKit 3D\n\n 38 39 0 0 0 0 0 0 0 0999 V2000\n 1.2863 -0.5305 3.6530 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4936 -0.0090 2.7941 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9423 1.4162 2.7308 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3914 -0.1969 1.5989 C ... |
CHEMBL1201398::en0_A7:S;A20:S | CHEMBL1201398 | 0 | 2 | 3,393 | [
"\n RDKit 3D\n\n 38 39 0 0 0 0 0 0 0 0999 V2000\n -4.0476 3.4213 -1.4841 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0514 2.6214 -0.8611 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7520 3.2818 -0.9722 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1458 1.5812 -0.0810 C ... |
CHEMBL1201398::en1_A7:R;A20:S | CHEMBL1201398 | 1 | 2 | 3,395 | [
"\n RDKit 3D\n\n 38 39 0 0 0 0 0 0 0 0999 V2000\n 3.4187 3.5400 -0.9199 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7628 2.4115 -0.9980 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6510 2.7650 -1.6979 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1676 1.2255 -0.5377 C ... |
CHEMBL1201383::en2_A5:R;A7:S;A10:S;A14:R;A22:S | CHEMBL1201383 | 2 | 8 | 3,397 | [
"\n RDKit 3D\n\n 44 45 0 0 0 0 0 0 0 0999 V2000\n -5.1154 -0.7430 3.3474 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1138 -0.8284 2.4785 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4722 -0.3618 1.1248 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3928 -0.3220 0.2057 C ... |
CHEMBL1201395::en0_A9:S;A12:R;A15:S;A19:R | CHEMBL1201395 | 0 | 3 | 3,405 | [
"\n RDKit 3D\n\n 46 48 0 0 0 0 0 0 0 0999 V2000\n 6.6009 2.4427 -0.1918 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0261 1.0790 -0.3434 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4831 0.5125 -1.2628 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9275 -0.6989 -1.6735 C ... |
CHEMBL1201187::en2_A9:R;A11:S;A14:R;A19:R | CHEMBL1201187 | 2 | 5 | 3,408 | [
"\n RDKit 3D\n\n 78 82 0 0 0 0 0 0 0 0999 V2000\n -6.4281 -2.1486 1.0794 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2871 -0.8624 1.1906 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2621 0.0831 1.5762 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8210 1.3368 1.4979 N ... |
CHEMBL1201388::en1_A1:R;A10:R;A11:S;A14:R;A20:R;A23:S;A25:S | CHEMBL1201388 | 1 | 1 | 3,413 | [
"\n RDKit 3D\n\n 56 59 0 0 0 0 0 0 0 0999 V2000\n -2.5084 -0.9490 1.7777 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3867 -0.7415 0.3991 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.8099 -1.7044 -0.4898 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1999 -2.0755 -0.3174 C ... |
CHEMBL1201289::en2_A18:R;A19:S;A21:S;A23:S;A24:S;A28:S;A30:S;A37:S;A41:R | CHEMBL1201289 | 2 | 14 | 3,414 | [
"\n RDKit 3D\n\n107108 0 0 0 0 0 0 0 0999 V2000\n 13.6425 1.1168 -2.8777 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3497 1.2510 -2.2192 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4409 1.8268 -0.7412 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1941 2.2903 -0.1812 C ... |
CHEMBL1201398::en2_A7:S;A20:R | CHEMBL1201398 | 2 | 2 | 3,428 | [
"\n RDKit 3D\n\n 38 39 0 0 0 0 0 0 0 0999 V2000\n 1.7782 2.3157 3.7346 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3805 1.3006 3.0942 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0732 1.3466 3.0224 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2847 0.6037 2.2214 C ... |
CHEMBL1201388::en3_A1:R;A10:S;A11:S;A14:R;A20:R;A23:S;A25:S | CHEMBL1201388 | 3 | 1 | 3,430 | [
"\n RDKit 3D\n\n 56 59 0 0 0 0 0 0 0 0999 V2000\n -2.2743 1.2138 1.1964 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4870 -0.1472 0.3330 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.4193 -0.9253 1.0057 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7090 -0.3580 1.2523 C ... |
CHEMBL1201398::en4_A7:S;A20:S | CHEMBL1201398 | 4 | 2 | 3,431 | [
"\n RDKit 3D\n\n 38 39 0 0 0 0 0 0 0 0999 V2000\n -5.7506 -0.7419 -0.3458 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5740 -1.4197 -0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3505 -2.3390 0.6145 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2016 -0.7327 -0.6788 C ... |
CHEMBL1201389::en0_A1:R;A10:S;A11:S;A12:R;A15:R;A17:R;A20:R | CHEMBL1201389 | 0 | 1 | 3,433 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n 2.3733 2.1569 -0.2356 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2754 0.5104 0.3573 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.9543 0.6659 1.7044 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1267 -0.0787 1.9935 C ... |
CHEMBL1201402::en3_A2:R;A9:R | CHEMBL1201402 | 3 | 1 | 3,434 | [
"\n RDKit 3D\n\n 51 52 0 0 0 0 0 0 0 0999 V2000\n 2.1664 -2.5698 -0.2048 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7655 -1.8786 1.0395 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4896 -0.2115 0.6078 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.3045 0.0604 -0.5845 O ... |
CHEMBL1201389::en3_A1:S;A10:R;A11:S;A12:R;A15:R;A17:R;A20:R | CHEMBL1201389 | 3 | 1 | 3,435 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n 2.6369 2.4410 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0858 0.8619 -0.2156 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.2271 0.9855 -1.7163 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2825 0.2931 -2.3516 C ... |
CHEMBL1201402::en0_A2:S;A9:S | CHEMBL1201402 | 0 | 1 | 3,436 | [
"\n RDKit 3D\n\n 51 52 0 0 0 0 0 0 0 0999 V2000\n 3.0645 -1.4895 -1.3490 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7647 -1.7937 -0.6215 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1731 -0.1960 -0.3691 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.9471 0.3579 0.7334 O ... |
CHEMBL1201388::en2_A1:S;A10:S;A11:S;A14:R;A20:R;A23:S;A25:S | CHEMBL1201388 | 2 | 1 | 3,437 | [
"\n RDKit 3D\n\n 56 59 0 0 0 0 0 0 0 0999 V2000\n -3.1318 -1.9732 -1.0170 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4337 -0.8958 -0.2975 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.6225 -0.6799 1.2218 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0187 -0.8098 1.5819 C ... |
CHEMBL1201402::en2_A2:S;A9:R | CHEMBL1201402 | 2 | 1 | 3,438 | [
"\n RDKit 3D\n\n 51 52 0 0 0 0 0 0 0 0999 V2000\n -2.7806 -2.4794 1.2351 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2637 -2.1693 1.1909 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1556 -0.7124 0.2833 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.2185 -1.2020 -1.0689 O ... |
CHEMBL1201388::en4_A1:S;A10:R;A11:R;A14:R;A20:R;A23:S;A25:S | CHEMBL1201388 | 4 | 1 | 3,439 | [
"\n RDKit 3D\n\n 56 59 0 0 0 0 0 0 0 0999 V2000\n -3.0781 -1.2157 -1.9607 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3725 -0.8083 -0.5843 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.3001 -1.6426 0.5306 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6111 -2.1083 0.9678 C ... |
CHEMBL1201405::en2_A14:S;A17:S;A29:S | CHEMBL1201405 | 2 | 5 | 3,440 | [
"\n RDKit 3D\n\n 64 66 0 0 0 0 0 0 0 0999 V2000\n -7.8971 -0.4268 0.2864 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3062 0.5134 -0.2621 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9964 0.6953 -0.7302 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0479 -0.4152 -0.6047 C ... |
CHEMBL1201389::en2_A1:R;A10:R;A11:S;A12:R;A15:R;A17:R;A20:R | CHEMBL1201389 | 2 | 1 | 3,445 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n -2.6522 0.1011 1.9498 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5188 0.0495 0.5164 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.2791 1.4944 0.1649 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2571 1.4736 -0.6389 C ... |
CHEMBL1201395::en2_A9:S;A12:S;A15:S;A19:R | CHEMBL1201395 | 2 | 6 | 3,446 | [
"\n RDKit 3D\n\n 46 48 0 0 0 0 0 0 0 0999 V2000\n -6.1000 3.0390 1.6965 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8349 1.5593 1.3655 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7837 0.9552 1.4030 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6161 -0.4350 1.0592 C ... |
CHEMBL1201389::en1_A1:S;A10:S;A11:S;A12:R;A15:R;A17:R;A20:R | CHEMBL1201389 | 1 | 1 | 3,452 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n -3.3285 0.8713 -1.3181 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5447 -0.0257 -0.0230 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.1331 0.8099 1.1867 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8044 0.1211 2.0635 C ... |
CHEMBL1201395::en1_A9:R;A12:R;A15:S;A19:R | CHEMBL1201395 | 1 | 5 | 3,453 | [
"\n RDKit 3D\n\n 46 48 0 0 0 0 0 0 0 0999 V2000\n -6.3023 -0.0959 -1.2522 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3396 0.6739 -0.7444 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6201 2.1222 -0.8909 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6939 3.1589 -0.5919 C ... |
CHEMBL1201392::en1_A1:S;A3:R;A4:S;A6:S;A14:S;A16:S;A18:R;A21:S;A23:S | CHEMBL1201392 | 1 | 1 | 3,458 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n -3.2872 -0.6113 2.5329 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2195 -0.3144 1.5840 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.8863 -0.8846 1.5350 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5212 -1.2431 0.0594 C ... |
CHEMBL1201395::en3_A9:R;A12:S;A15:S;A19:R | CHEMBL1201395 | 3 | 6 | 3,459 | [
"\n RDKit 3D\n\n 46 48 0 0 0 0 0 0 0 0999 V2000\n -5.4087 -2.1037 -2.6306 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5450 -2.2621 -1.4018 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3239 -3.1141 -0.7344 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3978 -3.2526 0.3748 C ... |
CHEMBL1201389::en4_A1:R;A10:S;A11:R;A12:R;A15:R;A17:R;A20:R | CHEMBL1201389 | 4 | 1 | 3,465 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n 2.7298 -0.1640 -2.1097 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3582 0.0655 -0.5934 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.0266 1.6148 -0.3602 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0193 1.8150 0.5769 C ... |
CHEMBL1201390::en2_A1:S;A8:S;A11:R;A12:S;A14:S;A16:S;A22:R;A25:S;A27:S | CHEMBL1201390 | 2 | 1 | 3,466 | [
"\n RDKit 3D\n\n 55 58 0 0 0 0 0 0 0 0999 V2000\n -3.5696 -1.3348 1.6186 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8544 -0.4776 0.7818 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.1438 1.0530 1.4289 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9031 1.9162 0.9277 C ... |
CHEMBL1201390::en3_A1:R;A8:S;A11:R;A12:S;A14:S;A16:S;A22:R;A25:S;A27:S | CHEMBL1201390 | 3 | 1 | 3,467 | [
"\n RDKit 3D\n\n 55 58 0 0 0 0 0 0 0 0999 V2000\n -3.1140 1.9987 -0.1605 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9090 0.2667 0.0464 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.6753 0.1037 1.2574 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6709 -0.7105 1.2486 C ... |
CHEMBL1201391::en1_A8:S;A10:S;A16:S;A18:S;A21:S;A24:S;A30:S | CHEMBL1201391 | 1 | 3 | 3,468 | [
"\n RDKit 3D\n\n 71 72 0 0 0 0 0 0 0 0999 V2000\n -2.6954 2.4740 3.1640 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4391 1.2292 2.1730 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7133 1.0480 1.4544 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2021 2.1784 0.6361 C ... |
CHEMBL1201395::en4_A9:S;A12:R;A15:R;A19:R | CHEMBL1201395 | 4 | 7 | 3,471 | [
"\n RDKit 3D\n\n 46 48 0 0 0 0 0 0 0 0999 V2000\n -3.8337 -2.5972 -1.8591 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9163 -1.7228 -1.7155 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1856 -1.2184 -2.7626 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2585 -0.1732 -2.8373 C ... |
CHEMBL1201392::en4_A1:R;A3:R;A4:R;A6:S;A14:S;A16:S;A18:R;A21:S;A23:S | CHEMBL1201392 | 4 | 1 | 3,478 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n -2.0976 -1.9206 -1.9553 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6005 -0.7282 -1.6450 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.4999 0.5693 -1.8702 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8162 0.8822 -0.4939 C ... |
CHEMBL1201390::en1_A1:R;A8:R;A11:R;A12:S;A14:S;A16:S;A22:R;A25:S;A27:S | CHEMBL1201390 | 1 | 1 | 3,479 | [
"\n RDKit 3D\n\n 55 58 0 0 0 0 0 0 0 0999 V2000\n -3.3415 -1.6704 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8242 -0.4096 -0.1727 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.3347 0.1698 -1.5328 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0797 1.1436 -1.7772 C ... |
CHEMBL1201746::en2_A3:R;A24:S | CHEMBL1201746 | 2 | 5 | 3,480 | [
"\n RDKit 3D\n\n 58 60 0 0 0 0 0 0 0 0999 V2000\n -1.3930 -3.8395 -1.1661 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7934 -2.9574 -1.2280 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3432 -1.4239 -1.4027 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0049 -0.5913 -0.1616 C ... |
CHEMBL1201392::en2_A1:R;A3:S;A4:S;A6:S;A14:S;A16:S;A18:R;A21:S;A23:S | CHEMBL1201392 | 2 | 1 | 3,485 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n -2.6142 -2.5873 -2.2735 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5582 -1.3026 -1.8167 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.1711 -0.4105 -2.1326 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5480 -0.0343 -0.7592 C ... |
CHEMBL1201746::en3_A3:S;A24:S | CHEMBL1201746 | 3 | 3 | 3,486 | [
"\n RDKit 3D\n\n 58 60 0 0 0 0 0 0 0 0999 V2000\n 2.4583 2.0269 -1.4167 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4407 0.6369 -1.3277 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3768 -0.5908 -1.3830 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9287 -1.2786 -0.0949 C ... |
CHEMBL1201746::en1_A3:S;A24:R | CHEMBL1201746 | 1 | 5 | 3,489 | [
"\n RDKit 3D\n\n 58 60 0 0 0 0 0 0 0 0999 V2000\n -2.9527 -2.0020 2.3425 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6865 -1.9486 1.2901 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4798 -1.4515 -0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8464 -0.0768 -0.4222 C ... |
CHEMBL1201391::en4_A8:R;A10:S;A16:R;A18:S;A21:S;A24:S;A30:S | CHEMBL1201391 | 4 | 2 | 3,494 | [
"\n RDKit 3D\n\n 71 72 0 0 0 0 0 0 0 0999 V2000\n -3.3932 -2.9305 -0.4291 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2794 -2.1486 -0.9719 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5922 -0.6303 -1.4636 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3930 -0.9393 -2.4744 C ... |
CHEMBL1201392::en0_A1:R;A3:R;A4:S;A6:S;A14:S;A16:S;A18:R;A21:S;A23:S | CHEMBL1201392 | 0 | 1 | 3,496 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n -2.7857 2.7611 -0.3749 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7644 1.4290 0.7453 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.5140 1.6249 1.6912 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6729 0.2629 1.4843 C ... |
CHEMBL1201390::en4_A1:S;A8:R;A11:S;A12:S;A14:S;A16:S;A22:R;A25:S;A27:S | CHEMBL1201390 | 4 | 1 | 3,497 | [
"\n RDKit 3D\n\n 55 58 0 0 0 0 0 0 0 0999 V2000\n -3.6199 -0.8522 1.5378 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9779 -0.2808 0.4179 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.5926 1.2858 0.4877 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3914 1.7068 -0.4014 C ... |
CHEMBL1201182::en3_A2:R;A4:S;A7:S;A9:S;A21:R;A25:S;A26:S;A29:R;A32:R;A42:R;A49:S;A54:S;A56:S;A61:R;A64:R | CHEMBL1201182 | 3 | 4 | 3,498 | [
"\n RDKit 3D\n\n160163 0 0 0 0 0 0 0 0999 V2000\n -9.2487 -3.9722 -4.1808 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.4387 -3.1624 -3.4221 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9909 -3.0952 -3.4461 C 0 0 2 0 0 0 0 0 0 0 0 0\n -6.4372 -4.2463 -2.5037 C ... |
CHEMBL1201391::en2_A8:R;A10:R;A16:S;A18:S;A21:S;A24:S;A30:S | CHEMBL1201391 | 2 | 4 | 3,502 | [
"\n RDKit 3D\n\n 71 72 0 0 0 0 0 0 0 0999 V2000\n -3.8811 4.0178 0.2675 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6947 2.3072 0.5257 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8678 1.7287 -0.7844 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7006 2.0174 -1.8222 C ... |
CHEMBL1201405::en0_A14:S;A17:R;A29:S | CHEMBL1201405 | 0 | 7 | 3,506 | [
"\n RDKit 3D\n\n 64 66 0 0 0 0 0 0 0 0999 V2000\n -6.2213 3.1270 -1.5403 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9668 1.6904 -0.7952 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6740 1.4192 -0.6581 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4395 2.0005 -1.1099 C ... |
CHEMBL1201391::en0_A8:R;A10:S;A16:S;A18:S;A21:S;A24:S;A30:S | CHEMBL1201391 | 0 | 3 | 3,513 | [
"\n RDKit 3D\n\n 71 72 0 0 0 0 0 0 0 0999 V2000\n -1.9789 3.7604 1.7812 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1633 2.3710 0.9753 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4692 1.8672 1.2329 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5800 2.7739 1.1054 C ... |
CHEMBL1201405::en3_A14:R;A17:S;A29:S | CHEMBL1201405 | 3 | 5 | 3,516 | [
"\n RDKit 3D\n\n 64 66 0 0 0 0 0 0 0 0999 V2000\n 7.6751 0.3858 0.5883 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8008 -0.7888 0.3629 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5394 -0.2312 0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7468 -1.3503 0.0619 C ... |
CHEMBL1201390::en0_A1:S;A8:R;A11:R;A12:S;A14:S;A16:S;A22:R;A25:S;A27:S | CHEMBL1201390 | 0 | 1 | 3,521 | [
"\n RDKit 3D\n\n 55 58 0 0 0 0 0 0 0 0999 V2000\n -3.8413 0.9646 1.1205 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8850 0.3551 0.0120 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.0819 1.6543 -1.0071 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6464 1.4547 -2.1618 C ... |
CHEMBL1201746::en0_A3:R;A24:R | CHEMBL1201746 | 0 | 5 | 3,522 | [
"\n RDKit 3D\n\n 58 60 0 0 0 0 0 0 0 0999 V2000\n -1.5152 -4.7983 3.7318 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6623 -3.8221 3.8630 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9648 -2.1969 3.9263 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1015 -1.5666 2.5511 C ... |
CHEMBL1201407::en4_A11:R;A12:S;A22:S;A25:S | CHEMBL1201407 | 4 | 6 | 3,527 | [
"\n RDKit 3D\n\n 65 65 0 0 0 0 0 0 0 0999 V2000\n 6.9745 -3.7848 1.8877 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0162 -2.9276 1.6503 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2159 -2.1889 0.2257 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1581 -1.3230 -0.2467 C ... |
CHEMBL1201405::en4_A14:S;A17:R;A29:R | CHEMBL1201405 | 4 | 6 | 3,533 | [
"\n RDKit 3D\n\n 64 66 0 0 0 0 0 0 0 0999 V2000\n -7.7033 2.1100 -1.0680 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3864 0.9964 0.0755 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0763 0.7580 0.2799 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9243 1.0709 -0.5371 C ... |
CHEMBL1201760::en1_A1:S | CHEMBL1201760 | 1 | 1 | 3,539 | [
"\n RDKit 3D\n\n 48 51 0 0 0 0 0 0 0 0999 V2000\n 4.4436 -1.2659 -1.4080 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4967 -1.8463 -0.3496 C 0 0 1 0 0 0 0 0 0 0 0 0\n 3.7348 -0.9877 1.0033 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4160 0.4531 1.1352 C ... |
CHEMBL1201760::en0_A1:R | CHEMBL1201760 | 0 | 1 | 3,540 | [
"\n RDKit 3D\n\n 48 51 0 0 0 0 0 0 0 0999 V2000\n -5.0845 0.8477 -1.5467 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1251 -0.5147 -1.3528 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.4730 -1.1437 -0.1102 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7931 -0.3657 1.1220 C ... |
CHEMBL1201392::en3_A1:S;A3:S;A4:S;A6:S;A14:S;A16:S;A18:R;A21:S;A23:S | CHEMBL1201392 | 3 | 1 | 3,541 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n 2.4464 -0.0558 -3.4572 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4782 0.1544 -2.3314 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.3274 -0.5988 -2.2601 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0376 -0.6603 -0.7865 C ... |
CHEMBL1201405::en1_A14:R;A17:R;A29:S | CHEMBL1201405 | 1 | 8 | 3,542 | [
"\n RDKit 3D\n\n 64 66 0 0 0 0 0 0 0 0999 V2000\n -5.0199 -3.1175 -3.2316 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1816 -1.9875 -2.7367 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3473 -1.2123 -1.7994 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1978 -1.8768 -1.1869 C ... |
CHEMBL1201758::en1_A11:S | CHEMBL1201758 | 1 | 3 | 3,550 | [
"\n RDKit 3D\n\n 52 54 0 0 0 0 0 0 0 0999 V2000\n 7.3394 0.5579 0.8996 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7696 0.9354 0.1802 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1534 2.3475 -0.3191 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6004 0.6210 -0.4493 C ... |
CHEMBL1201182::en2_A2:R;A4:S;A7:R;A9:R;A21:S;A25:S;A26:R;A29:R;A32:S;A42:R;A49:S;A54:S;A56:R;A61:S;A64:R | CHEMBL1201182 | 2 | 5 | 3,553 | [
"\n RDKit 3D\n\n160163 0 0 0 0 0 0 0 0999 V2000\n -4.2336 3.7212 -2.0162 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0973 2.2201 -1.3988 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0836 2.1068 -0.4763 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.5472 2.1876 0.9937 C ... |
CHEMBL1201407::en0_A11:R;A12:S;A22:R;A25:S | CHEMBL1201407 | 0 | 7 | 3,558 | [
"\n RDKit 3D\n\n 65 65 0 0 0 0 0 0 0 0999 V2000\n 3.4818 -1.0569 -0.4684 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0726 -1.1422 -0.5994 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9120 -0.8648 0.6905 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4444 0.4915 1.1258 C ... |
CHEMBL1201406::en4_A2:R;A6:R;A7:S;A12:R;A16:R;A17:R;A20:S | CHEMBL1201406 | 4 | 1 | 3,565 | [
"\n RDKit 3D\n\n 50 53 0 0 0 0 0 0 0 0999 V2000\n -4.8650 -1.8012 1.9662 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2528 -1.3270 1.2292 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7083 -0.2012 0.2085 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.5839 0.7795 -0.0454 O ... |
CHEMBL1201406::en2_A2:R;A6:S;A7:R;A12:R;A16:R;A17:R;A20:S | CHEMBL1201406 | 2 | 1 | 3,566 | [
"\n RDKit 3D\n\n 50 53 0 0 0 0 0 0 0 0999 V2000\n 3.0423 2.9760 0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2767 1.5903 0.2522 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5526 0.3700 0.3289 C 0 0 2 0 0 0 0 0 0 0 0 0\n 4.7950 0.0809 1.0981 O ... |
CHEMBL1201753::en3_A4:S;A7:R | CHEMBL1201753 | 3 | 3 | 3,567 | [
"\n RDKit 3D\n\n 55 58 0 0 0 0 0 0 0 0999 V2000\n 2.8113 1.6759 0.7192 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0643 0.2961 0.9523 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4379 -0.2102 1.8640 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1422 -0.3774 0.1647 C ... |
CHEMBL1201406::en1_A2:S;A6:R;A7:R;A12:R;A16:R;A17:R;A20:S | CHEMBL1201406 | 1 | 1 | 3,570 | [
"\n RDKit 3D\n\n 50 53 0 0 0 0 0 0 0 0999 V2000\n 5.3256 0.8549 0.7076 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4734 0.3254 0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4462 0.1076 -0.7661 C 0 0 1 0 0 0 0 0 0 0 0 0\n 3.8049 0.5286 -2.0822 O ... |
CHEMBL1201780::en0_A4:R | CHEMBL1201780 | 0 | 2 | 3,571 | [
"\n RDKit 3D\n\n 23 22 0 0 0 0 0 0 0 0999 V2000\n -2.7350 1.1173 1.4727 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6248 0.1047 1.1824 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1383 -0.5469 1.8887 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0379 0.5455 -0.0844 N ... |
CHEMBL1201407::en1_A11:S;A12:S;A22:R;A25:S | CHEMBL1201407 | 1 | 6 | 3,573 | [
"\n RDKit 3D\n\n 65 65 0 0 0 0 0 0 0 0999 V2000\n -7.6451 -1.0719 2.0317 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3637 0.2425 2.1228 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8736 0.8808 2.2931 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8115 0.2861 1.2616 C ... |
CHEMBL1201774::en0_A1:S;A3:R;A5:S | CHEMBL1201774 | 0 | 1 | 3,579 | [
"\n RDKit 3D\n\n 32 33 0 0 0 0 0 0 0 0999 V2000\n -4.4833 0.2534 0.9594 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8846 -0.1547 1.0503 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.1798 1.1332 1.6624 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2799 -0.2002 -0.4062 C ... |
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