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 |
|---|---|---|---|---|---|
CHEMBL2107787::en0_A4:S;A7:R;A10:R;A12:S;A14:S;A20:R;A24:S;A28:R;A30:R;A47:S;A49:S;A59:S | CHEMBL2107787 | 0 | 3 | 21,405 | [
"\n RDKit 3D\n\n123129 0 0 0 0 0 0 0 0999 V2000\n -1.7710 -4.4454 1.6671 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6715 -3.5340 2.0099 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8226 -3.4628 2.1724 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9062 -2.1804 2.0187 O ... |
CHEMBL2110625::en1_A7:S;A16:S;A23:R | CHEMBL2110625 | 1 | 3 | 21,408 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n 4.4486 -3.1180 0.6849 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9414 -1.9688 0.6598 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8829 -0.9421 0.4845 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1318 0.2884 0.3553 C ... |
CHEMBL2110580::en1_A21:S;A28:S;A30:S;A32:S;A34:S;A43:S | CHEMBL2110580 | 1 | 3 | 21,411 | [
"\n RDKit 3D\n\n 81 86 0 0 0 0 0 0 0 0999 V2000\n -3.5317 -4.9980 3.7551 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3305 -4.0030 3.1206 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0966 -3.5470 2.0800 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0198 -4.4752 1.6522 C ... |
CHEMBL2110585::en1_A5:S;A12:S;A25:S | CHEMBL2110585 | 1 | 10 | 21,414 | [
"\n RDKit 3D\n\n 72 73 0 0 0 0 0 0 0 0999 V2000\n 4.2007 4.3809 0.4830 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6547 3.7712 1.1143 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7754 2.5715 1.2895 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3050 2.0198 2.3809 C ... |
CHEMBL2110618::en1_A30:S | CHEMBL2110618 | 1 | 20 | 21,424 | [
"\n RDKit 3D\n\n132134 0 0 0 0 0 0 0 0999 V2000\n 16.5944 1.0234 0.3744 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.5638 -0.0664 1.0054 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.4295 -0.0076 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.7624 1.2596 -0.2435 C ... |
CHEMBL2110625::en3_A7:S;A16:R;A23:R | CHEMBL2110625 | 3 | 3 | 21,444 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n -7.4075 -2.7567 1.4364 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5996 -1.9195 0.8907 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2381 -1.7825 1.2256 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3124 -1.0301 0.6761 C ... |
CHEMBL2110623::en1_A16:R;A26:S | CHEMBL2110623 | 1 | 3 | 21,447 | [
"\n RDKit 3D\n\n 42 44 0 0 0 0 0 0 0 0999 V2000\n -6.5001 -0.2030 -1.3290 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6360 0.7209 -0.7962 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7988 2.1887 -1.2281 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8821 2.8974 -0.6442 N ... |
CHEMBL2110580::en4_A21:R;A28:S;A30:R;A32:S;A34:S;A43:S | CHEMBL2110580 | 4 | 5 | 21,450 | [
"\n RDKit 3D\n\n 81 86 0 0 0 0 0 0 0 0999 V2000\n -4.9117 -5.2598 3.7018 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4806 -4.5326 2.8048 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3820 -3.6664 2.1307 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6716 -3.8784 2.3437 C ... |
CHEMBL2110625::en4_A7:R;A16:S;A23:S | CHEMBL2110625 | 4 | 3 | 21,455 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n 6.6902 -3.3485 1.7380 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2088 -2.5166 1.0468 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9269 -2.1431 1.3475 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2728 -1.3794 0.6770 C ... |
CHEMBL2110640::en0_A12:R | CHEMBL2110640 | 0 | 4 | 21,458 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n -4.8436 -0.0861 2.2876 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3264 -0.4411 1.3357 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6102 -0.6094 1.1853 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9704 -0.5118 -0.1850 C ... |
CHEMBL2110632::en1_A12:R | CHEMBL2110632 | 1 | 6 | 21,462 | [
"\n RDKit 3D\n\n 59 59 0 0 0 0 0 0 0 0999 V2000\n -2.9093 4.2392 -1.6841 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9625 3.1331 -1.1360 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4956 2.2687 -0.1535 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4928 1.1766 -0.7951 C ... |
CHEMBL2110640::en1_A12:S | CHEMBL2110640 | 1 | 4 | 21,468 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n -5.0131 -2.5769 -0.0522 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3197 -1.6314 0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5862 -0.9985 -0.0952 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6635 0.3689 0.1904 C ... |
CHEMBL2107787::en2_A4:R;A7:S;A10:S;A12:R;A14:S;A20:S;A24:S;A28:R;A30:R;A47:R;A49:S;A59:R | CHEMBL2107787 | 2 | 6 | 21,472 | [
"\n RDKit 3D\n\n123129 0 0 0 0 0 0 0 0999 V2000\n -3.3276 -2.9059 -2.9215 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1004 -2.9069 -1.5976 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9882 -3.3996 -1.2854 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5704 -1.6467 -0.9339 O ... |
CHEMBL2107787::en3_A4:R;A7:S;A10:S;A12:R;A14:R;A20:S;A24:R;A28:R;A30:R;A47:R;A49:R;A59:R | CHEMBL2107787 | 3 | 5 | 21,478 | [
"\n RDKit 3D\n\n123129 0 0 0 0 0 0 0 0999 V2000\n -4.0161 -4.6501 2.4224 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4702 -3.4507 2.6511 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8428 -2.7224 3.6527 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3367 -2.6763 1.4303 O ... |
CHEMBL2110659::en0_A10:R | CHEMBL2110659 | 0 | 4 | 21,483 | [
"\n RDKit 3D\n\n 41 44 0 0 0 0 0 0 0 0999 V2000\n -7.1100 -1.6275 -0.9784 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0787 -1.2291 -0.4169 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6830 -0.7870 -1.0583 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8695 -0.0387 -0.0219 C ... |
CHEMBL2110627::en2_A5:S;A15:R;A18:S | CHEMBL2110627 | 2 | 4 | 21,487 | [
"\n RDKit 3D\n\n 60 62 0 0 0 0 0 0 0 0999 V2000\n -4.2290 -3.7182 3.9566 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3372 -4.3349 2.8393 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4535 -3.0630 2.3820 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9119 -2.1778 1.5860 C ... |
CHEMBL2110585::en4_A5:R;A12:S;A25:R | CHEMBL2110585 | 4 | 12 | 21,491 | [
"\n RDKit 3D\n\n 72 73 0 0 0 0 0 0 0 0999 V2000\n 6.6872 0.8213 0.6706 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7080 0.6082 -0.4268 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0022 0.9201 -1.6550 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5721 -0.2436 -2.1459 C ... |
CHEMBL2110627::en3_A5:R;A15:R;A18:S | CHEMBL2110627 | 3 | 5 | 21,503 | [
"\n RDKit 3D\n\n 60 62 0 0 0 0 0 0 0 0999 V2000\n -5.3024 -2.2205 -1.5138 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0500 -2.9610 -2.2238 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8949 -1.8639 -2.1695 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0088 -2.0044 -1.1149 C ... |
CHEMBL2110654::en2_A5:R;A8:S | CHEMBL2110654 | 2 | 2 | 21,508 | [
"\n RDKit 3D\n\n 40 42 0 0 0 0 0 0 0 0999 V2000\n 5.1614 -2.6102 -0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2756 -2.6211 -0.6087 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1089 -2.0993 -1.3836 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6632 -0.8508 -1.1016 O ... |
CHEMBL2110627::en4_A5:S;A15:S;A18:R | CHEMBL2110627 | 4 | 5 | 21,510 | [
"\n RDKit 3D\n\n 60 62 0 0 0 0 0 0 0 0999 V2000\n -4.4294 -2.0625 4.3516 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2040 -2.8579 3.6495 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6036 -1.6123 2.8301 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8328 -2.0335 1.7492 C ... |
CHEMBL2110659::en1_A10:S | CHEMBL2110659 | 1 | 5 | 21,515 | [
"\n RDKit 3D\n\n 41 44 0 0 0 0 0 0 0 0999 V2000\n -6.9361 -2.3377 -1.4197 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0362 -1.8340 -0.7646 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5133 -1.5112 -1.0525 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9704 -0.5351 -0.0595 C ... |
CHEMBL2107751::en1_A1:S;A7:S;A44:R;A47:R;A48:S;A49:R;A52:R;A54:S;A58:S;A60:R;A62:S;A64:R | CHEMBL2107751 | 1 | 20 | 21,520 | [
"\n RDKit 3D\n\n129137 0 0 0 0 0 0 0 0999 V2000\n -4.3740 -3.0314 2.0576 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1453 -1.9234 1.3734 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.6932 -1.9982 -0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2425 -1.4341 -0.4276 C ... |
CHEMBL2110654::en0_A5:R;A8:R | CHEMBL2110654 | 0 | 3 | 21,540 | [
"\n RDKit 3D\n\n 40 42 0 0 0 0 0 0 0 0999 V2000\n 5.4992 0.3209 2.5687 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2781 -0.3117 1.6014 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8759 -0.5716 0.2921 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1565 0.3158 -0.4269 O ... |
CHEMBL2110627::en0_A5:S;A15:S;A18:S | CHEMBL2110627 | 0 | 6 | 21,543 | [
"\n RDKit 3D\n\n 60 62 0 0 0 0 0 0 0 0999 V2000\n -1.5366 4.0139 -2.5083 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1661 3.5989 -1.0802 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1639 2.4309 -0.7214 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0016 1.9028 -0.1316 C ... |
CHEMBL2110654::en3_A5:S;A8:S | CHEMBL2110654 | 3 | 3 | 21,549 | [
"\n RDKit 3D\n\n 40 42 0 0 0 0 0 0 0 0999 V2000\n 3.3239 -2.5404 0.9549 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5597 -2.1824 0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7101 -1.3369 -1.3042 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6753 -1.6064 -2.1479 O ... |
CHEMBL2110654::en1_A5:S;A8:R | CHEMBL2110654 | 1 | 3 | 21,552 | [
"\n RDKit 3D\n\n 40 42 0 0 0 0 0 0 0 0999 V2000\n 5.9298 1.1833 0.3344 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1273 0.7365 -0.3220 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0261 0.6372 -1.1869 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9146 0.3585 -0.4701 O ... |
CHEMBL2110643::en2_A1:R;A5:R;A7:S;A17:S | CHEMBL2110643 | 2 | 5 | 21,555 | [
"\n RDKit 3D\n\n 50 53 0 0 0 0 0 0 0 0999 V2000\n -3.3186 -3.6968 -0.0789 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6615 -2.8103 -0.6656 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.4120 -2.0602 0.0823 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6682 -1.0208 -0.6367 N ... |
CHEMBL2110666::en2_A2:S;A4:R;A10:R | CHEMBL2110666 | 2 | 5 | 21,560 | [
"\n RDKit 3D\n\n 45 47 0 0 0 0 0 0 0 0999 V2000\n 3.9272 1.4575 -2.4077 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4628 0.8429 -1.3948 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7999 0.4752 -0.2610 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.8928 -0.1181 0.7446 C ... |
CHEMBL2110627::en1_A5:R;A15:S;A18:S | CHEMBL2110627 | 1 | 4 | 21,565 | [
"\n RDKit 3D\n\n 60 62 0 0 0 0 0 0 0 0999 V2000\n -3.2861 3.9976 2.0190 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6798 3.7189 2.0662 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2210 2.5845 1.8567 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9968 2.1335 0.5952 C ... |
CHEMBL2110670::en0_A6:R;A10:S | CHEMBL2110670 | 0 | 1 | 21,569 | [
"\n RDKit 3D\n\n 37 40 0 0 0 0 0 0 0 0999 V2000\n -0.7317 3.2845 0.4372 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8088 2.5262 0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8494 1.3928 -0.2564 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6457 0.5432 -0.0351 C ... |
CHEMBL2110670::en1_A6:S;A10:S | CHEMBL2110670 | 1 | 1 | 21,570 | [
"\n RDKit 3D\n\n 37 40 0 0 0 0 0 0 0 0999 V2000\n -1.1847 2.9616 0.8467 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1617 1.8963 1.0774 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0405 0.7696 0.7230 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7548 0.2437 0.1797 C ... |
CHEMBL2110670::en2_A6:R;A10:R | CHEMBL2110670 | 2 | 1 | 21,571 | [
"\n RDKit 3D\n\n 37 40 0 0 0 0 0 0 0 0999 V2000\n -0.9913 3.1115 -0.6575 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0537 2.1578 -0.6529 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0289 1.0073 -0.4066 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7609 0.3437 0.0066 C ... |
CHEMBL2110643::en1_A1:S;A5:S;A7:S;A17:S | CHEMBL2110643 | 1 | 7 | 21,572 | [
"\n RDKit 3D\n\n 50 53 0 0 0 0 0 0 0 0999 V2000\n 1.0213 0.7702 -1.6362 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7684 0.1428 -0.3606 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.3113 -1.0547 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1764 -1.1351 0.7718 N ... |
CHEMBL2110670::en3_A6:S;A10:R | CHEMBL2110670 | 3 | 1 | 21,579 | [
"\n RDKit 3D\n\n 37 40 0 0 0 0 0 0 0 0999 V2000\n -0.8320 3.1506 0.8147 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9077 2.2035 0.9159 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9032 1.1440 0.3741 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6345 0.5487 -0.1344 C ... |
CHEMBL2110622::en0_A15:S;A18:R;A20:R;A24:S | CHEMBL2110622 | 0 | 6 | 21,580 | [
"\n RDKit 3D\n\n 68 71 0 0 0 0 0 0 0 0999 V2000\n 0.5672 -2.2697 -1.3981 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0251 -1.1774 -1.2015 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8150 0.4207 -2.8149 C 0 0 0 0 0 3 0 0 0 0 0 0\n 2.9921 0.2354 -1.9969 C ... |
CHEMBL2110643::en0_A1:R;A5:S;A7:S;A17:S | CHEMBL2110643 | 0 | 7 | 21,586 | [
"\n RDKit 3D\n\n 50 53 0 0 0 0 0 0 0 0999 V2000\n -1.3139 -2.0305 -0.7384 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8827 -0.9941 -0.7913 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.0171 0.3764 -0.2228 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2668 0.4871 -1.0147 N ... |
CHEMBL2110643::en4_A1:S;A5:S;A7:R;A17:S | CHEMBL2110643 | 4 | 5 | 21,593 | [
"\n RDKit 3D\n\n 50 53 0 0 0 0 0 0 0 0999 V2000\n -2.5011 -2.9588 0.1380 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0876 -1.9340 0.8516 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.7974 -1.2058 0.1215 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1299 -0.1408 0.8552 N ... |
CHEMBL2110666::en3_A2:R;A4:R;A10:R | CHEMBL2110666 | 3 | 3 | 21,598 | [
"\n RDKit 3D\n\n 45 47 0 0 0 0 0 0 0 0999 V2000\n 3.7616 -1.9701 -2.8742 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7175 -1.9088 -1.6655 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5918 -1.3009 -0.2803 C 0 0 1 0 0 0 0 0 0 0 0 0\n 4.9658 -0.6834 0.2495 C ... |
CHEMBL2110604::en3_A2:R;A3:R;A5:S;A7:S;A8:R;A10:S;A12:R;A14:R;A17:R;A19:R;A21:S;A23:R;A26:R;A30:R | CHEMBL2110604 | 3 | 4 | 21,601 | [
"\n RDKit 3D\n\n 71 73 0 0 0 0 0 0 0 0999 V2000\n 4.0646 -3.5242 1.9331 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8166 -2.5504 1.5001 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0433 -1.1357 1.4415 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.0702 -1.1012 0.3165 C ... |
CHEMBL2110622::en2_A15:R;A18:S;A20:S;A24:S | CHEMBL2110622 | 2 | 3 | 21,605 | [
"\n RDKit 3D\n\n 68 71 0 0 0 0 0 0 0 0999 V2000\n -1.9594 -0.5057 1.9175 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4910 -0.3707 1.7495 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0485 0.1308 -1.2041 C 0 0 0 0 0 3 0 0 0 0 0 0\n -2.3380 0.0924 -1.2022 C ... |
CHEMBL2107787::en1_A4:R;A7:S;A10:R;A12:S;A14:S;A20:S;A24:S;A28:R;A30:R;A47:S;A49:S;A59:R | CHEMBL2107787 | 1 | 4 | 21,608 | [
"\n RDKit 3D\n\n123129 0 0 0 0 0 0 0 0999 V2000\n -4.8681 2.8945 -2.0087 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3650 2.1920 -2.0163 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5122 2.8333 -2.7855 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0650 1.3755 -1.1499 O ... |
CHEMBL2110666::en0_A2:S;A4:S;A10:R | CHEMBL2110666 | 0 | 4 | 21,612 | [
"\n RDKit 3D\n\n 45 47 0 0 0 0 0 0 0 0999 V2000\n 2.2989 0.3511 -3.4978 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6813 0.6160 -2.3916 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0579 1.3713 -1.0933 C 0 0 2 0 0 0 0 0 0 0 0 0\n 4.5548 0.9231 -0.6709 C ... |
CHEMBL2110622::en1_A15:S;A18:R;A20:R;A24:S | CHEMBL2110622 | 1 | 4 | 21,616 | [
"\n RDKit 3D\n\n 68 71 0 0 0 0 0 0 0 0999 V2000\n 1.7019 -2.5122 -0.2585 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6421 -1.9282 0.2477 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8326 -0.5862 2.6989 C 0 0 0 0 0 3 0 0 0 0 0 0\n 3.0170 -0.0909 2.0685 C ... |
CHEMBL2110676::en0_A4:R;A5:R;A14:R;A17:S | CHEMBL2110676 | 0 | 2 | 21,620 | [
"\n RDKit 3D\n\n 40 42 0 0 0 0 0 0 0 0999 V2000\n 0.1867 3.6868 -1.2764 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3681 2.3655 -0.5831 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1474 2.1523 0.5733 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1510 2.6562 1.1371 O ... |
CHEMBL2110666::en1_A2:R;A4:S;A10:R | CHEMBL2110666 | 1 | 5 | 21,622 | [
"\n RDKit 3D\n\n 45 47 0 0 0 0 0 0 0 0999 V2000\n 1.5840 2.8540 0.4517 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0995 1.6284 0.2971 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6559 0.5262 -0.0070 C 0 0 1 0 0 0 0 0 0 0 0 0\n 4.2428 0.4400 0.2907 C ... |
CHEMBL2110643::en3_A1:R;A5:S;A7:R;A17:S | CHEMBL2110643 | 3 | 6 | 21,627 | [
"\n RDKit 3D\n\n 50 53 0 0 0 0 0 0 0 0999 V2000\n -2.5359 -2.7647 -0.8288 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6231 -1.5824 -0.4899 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.2501 -0.6214 -0.5780 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2319 -1.2394 0.3614 N ... |
CHEMBL2110666::en4_A2:S;A4:S;A10:S | CHEMBL2110666 | 4 | 4 | 21,633 | [
"\n RDKit 3D\n\n 45 47 0 0 0 0 0 0 0 0999 V2000\n 3.4287 -3.0707 1.0928 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5729 -2.2929 0.6050 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6619 -0.8058 -0.1013 C 0 0 2 0 0 0 0 0 0 0 0 0\n 4.9550 -0.0067 0.3560 C ... |
CHEMBL2107813::en4_A2:S;A4:R;A5:R;A13:R;A14:R;A17:S;A22:R;A39:R;A43:S | CHEMBL2107813 | 4 | 20 | 21,637 | [
"\n RDKit 3D\n\n142144 0 0 0 0 0 0 0 0999 V2000\n 0.7613 0.1324 -3.6995 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6266 -0.2632 -3.2634 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9925 -0.1121 -1.7797 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.5016 1.1232 -1.0451 C ... |
CHEMBL2110720::en1_A5:R;A7:S;A16:R;A17:R | CHEMBL2110720 | 1 | 1 | 21,657 | [
"\n RDKit 3D\n\n 37 39 0 0 0 0 0 0 0 0999 V2000\n 2.9133 1.2248 -1.0864 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7799 0.1236 0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7676 0.6809 1.3568 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0908 -1.0466 -0.0594 O ... |
CHEMBL2110695::en3_A10:R;A14:R;A25:S | CHEMBL2110695 | 3 | 4 | 21,658 | [
"\n RDKit 3D\n\n 61 63 0 0 0 0 0 0 0 0999 V2000\n -4.3852 -2.9834 -0.3719 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4421 -2.1712 -0.2850 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9640 -0.5915 -0.0290 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7688 0.3823 -0.5894 C ... |
CHEMBL2110695::en0_A10:S;A14:S;A25:S | CHEMBL2110695 | 0 | 3 | 21,662 | [
"\n RDKit 3D\n\n 61 63 0 0 0 0 0 0 0 0999 V2000\n -6.3390 1.9423 0.9871 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4009 0.4824 0.9961 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9327 -0.2497 0.0405 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0171 -0.9849 0.5668 C ... |
CHEMBL2110618::en0_A30:R | CHEMBL2110618 | 0 | 20 | 21,665 | [
"\n RDKit 3D\n\n132134 0 0 0 0 0 0 0 0999 V2000\n 16.1512 -2.2803 0.7833 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.5212 -0.9854 0.7508 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.2176 -0.1969 -0.6382 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.8900 0.3386 -0.8023 C ... |
CHEMBL2110701::en1_A7:R;A15:R;A17:R | CHEMBL2110701 | 1 | 1 | 21,685 | [
"\n RDKit 3D\n\n 47 51 0 0 0 0 0 0 0 0999 V2000\n -5.4193 2.2757 -0.7006 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1631 1.7667 0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7003 2.6449 1.1626 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3895 2.2738 1.7105 C ... |
CHEMBL2110695::en1_A10:R;A14:S;A25:S | CHEMBL2110695 | 1 | 2 | 21,686 | [
"\n RDKit 3D\n\n 61 63 0 0 0 0 0 0 0 0999 V2000\n -7.3848 1.9183 1.9889 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3404 0.5337 2.0363 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8670 0.4967 0.6736 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7743 -0.1835 -0.1794 C ... |
CHEMBL2110701::en2_A7:R;A15:S;A17:R | CHEMBL2110701 | 2 | 1 | 21,688 | [
"\n RDKit 3D\n\n 47 51 0 0 0 0 0 0 0 0999 V2000\n 5.1044 -2.1538 0.1477 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8553 -2.1720 0.4547 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0950 -2.9048 1.0794 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8311 -2.6962 1.2421 C ... |
CHEMBL2110701::en3_A7:S;A15:R;A17:S | CHEMBL2110701 | 3 | 1 | 21,689 | [
"\n RDKit 3D\n\n 47 51 0 0 0 0 0 0 0 0999 V2000\n -5.4761 2.2980 0.2855 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0376 1.9578 0.2782 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1595 3.2617 0.1284 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7119 3.0158 0.0335 C ... |
CHEMBL2110695::en4_A10:S;A14:S;A25:R | CHEMBL2110695 | 4 | 3 | 21,690 | [
"\n RDKit 3D\n\n 61 63 0 0 0 0 0 0 0 0999 V2000\n -7.3610 1.8031 -0.7984 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9513 1.1852 -0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0848 0.1937 0.7342 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5961 0.4305 2.0322 C ... |
CHEMBL2110662::en2_A3:R;A5:S;A7:R;A8:S;A17:R;A19:R;A20:R;A23:S;A25:S | CHEMBL2110662 | 2 | 1 | 21,693 | [
"\n RDKit 3D\n\n 65 69 0 0 0 0 0 0 0 0999 V2000\n -5.0287 1.1127 -3.5282 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6973 1.0678 -1.9281 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9899 0.0373 -1.3527 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5536 0.1783 0.1184 C ... |
CHEMBL2110720::en2_A5:S;A7:R;A16:R;A17:R | CHEMBL2110720 | 2 | 1 | 21,694 | [
"\n RDKit 3D\n\n 37 39 0 0 0 0 0 0 0 0999 V2000\n 2.9173 0.8132 1.3964 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5971 -0.0303 0.1725 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4712 -1.0882 -0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9890 0.9988 -0.9213 O ... |
CHEMBL2110727::en0_A27:R | CHEMBL2110727 | 0 | 6 | 21,695 | [
"\n RDKit 3D\n\n102106 0 0 0 0 0 0 0 0999 V2000\n 7.1812 7.1950 1.0402 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1523 5.9256 1.7702 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4490 4.8146 1.8885 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4147 3.6916 2.5081 C ... |
CHEMBL2110720::en4_A5:S;A7:S;A16:S;A17:R | CHEMBL2110720 | 4 | 1 | 21,701 | [
"\n RDKit 3D\n\n 37 39 0 0 0 0 0 0 0 0999 V2000\n 3.3303 0.1020 1.2494 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8929 -0.1327 -0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9741 0.7084 -1.0451 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8377 -1.3411 -0.4568 O ... |
CHEMBL2107813::en0_A2:S;A4:R;A5:S;A13:R;A14:R;A17:S;A22:R;A39:R;A43:S | CHEMBL2107813 | 0 | 20 | 21,702 | [
"\n RDKit 3D\n\n142144 0 0 0 0 0 0 0 0999 V2000\n 0.1039 1.0911 -1.8676 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0967 0.9469 -0.2416 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6795 0.0155 0.3835 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.9319 0.3172 1.8318 C ... |
CHEMBL2110701::en0_A7:S;A15:R;A17:R | CHEMBL2110701 | 0 | 1 | 21,722 | [
"\n RDKit 3D\n\n 47 51 0 0 0 0 0 0 0 0999 V2000\n -5.1949 1.8479 -1.4754 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8408 1.1499 -1.4185 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1100 1.4427 -2.6164 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7458 0.8997 -2.6767 C ... |
CHEMBL2110695::en2_A10:S;A14:R;A25:S | CHEMBL2110695 | 2 | 6 | 21,723 | [
"\n RDKit 3D\n\n 61 63 0 0 0 0 0 0 0 0999 V2000\n -3.4328 -0.0273 -2.2755 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4877 -0.8321 -1.3615 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7574 0.1701 -0.1811 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4160 1.3469 -0.4836 C ... |
CHEMBL2110720::en0_A5:S;A7:S;A16:R;A17:R | CHEMBL2110720 | 0 | 1 | 21,729 | [
"\n RDKit 3D\n\n 37 39 0 0 0 0 0 0 0 0999 V2000\n 3.4027 1.2890 -0.4867 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1215 0.6439 0.1573 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9405 1.3298 1.5738 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1708 1.3642 -0.6190 O ... |
CHEMBL2110737::en0_A6:R;A11:S;A13:R;A14:S;A16:S | CHEMBL2110737 | 0 | 1 | 21,730 | [
"\n RDKit 3D\n\n 39 40 0 0 0 0 0 0 0 0999 V2000\n -6.0496 0.4238 -0.6811 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5007 -0.0266 -0.9209 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8903 -0.9570 -0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4194 -1.3325 -0.5801 C ... |
CHEMBL2110720::en3_A5:R;A7:R;A16:R;A17:R | CHEMBL2110720 | 3 | 1 | 21,731 | [
"\n RDKit 3D\n\n 37 39 0 0 0 0 0 0 0 0999 V2000\n 3.0343 1.3958 1.0269 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7772 -0.1726 0.5379 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6340 -1.0509 1.2242 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2544 -0.0877 -0.8250 O ... |
CHEMBL2110662::en3_A3:S;A5:S;A7:R;A8:S;A17:R;A19:R;A20:R;A23:S;A25:S | CHEMBL2110662 | 3 | 1 | 21,732 | [
"\n RDKit 3D\n\n 65 69 0 0 0 0 0 0 0 0999 V2000\n 5.4693 4.3640 0.7840 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1391 3.6334 1.0527 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0675 2.3745 0.6798 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7224 1.8304 0.8222 C ... |
CHEMBL2110737::en2_A6:R;A11:R;A13:R;A14:S;A16:S | CHEMBL2110737 | 2 | 2 | 21,733 | [
"\n RDKit 3D\n\n 39 40 0 0 0 0 0 0 0 0999 V2000\n 3.7268 -0.6802 1.3170 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1552 0.3735 0.6196 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0716 0.3523 -0.8928 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8268 -0.2414 -1.3276 C ... |
CHEMBL2110662::en1_A3:S;A5:R;A7:R;A8:S;A17:R;A19:R;A20:R;A23:S;A25:S | CHEMBL2110662 | 1 | 1 | 21,735 | [
"\n RDKit 3D\n\n 65 69 0 0 0 0 0 0 0 0999 V2000\n 5.2644 0.8298 -0.3873 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8060 1.0296 -1.6486 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5596 0.4668 -2.0129 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4432 0.7831 -1.1270 C ... |
CHEMBL2107777::en1_A9:R;A12:R | CHEMBL2107777 | 1 | 4 | 21,736 | [
"\n RDKit 3D\n\n 89 93 0 0 0 0 0 0 0 0999 V2000\n -3.2931 -7.3114 1.5535 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7718 -6.4924 2.7098 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7675 -4.9459 2.2242 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7451 -4.5639 1.3241 C ... |
CHEMBL2110730::en1_A4:R;A9:R;A17:S;A18:S;A22:R | CHEMBL2110730 | 1 | 1 | 21,740 | [
"\n RDKit 3D\n\n 41 42 0 0 0 0 0 0 0 0999 V2000\n 4.9798 0.6875 -1.4680 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5445 -1.2462 -1.3563 S 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1908 -1.2481 0.4096 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0778 -0.4737 0.8813 C ... |
CHEMBL2110730::en3_A4:R;A9:S;A17:S;A18:S;A22:R | CHEMBL2110730 | 3 | 1 | 21,741 | [
"\n RDKit 3D\n\n 41 42 0 0 0 0 0 0 0 0999 V2000\n -5.0185 0.2109 2.4144 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8094 1.6187 1.6714 S 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5553 1.2619 -0.0554 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0363 1.3716 -0.5453 C ... |
CHEMBL2110730::en2_A4:S;A9:S;A17:S;A18:S;A22:R | CHEMBL2110730 | 2 | 1 | 21,742 | [
"\n RDKit 3D\n\n 41 42 0 0 0 0 0 0 0 0999 V2000\n 5.6828 0.3448 0.6097 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1914 -0.5973 -0.8374 S 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2166 -1.7474 -0.1766 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9868 -1.3690 0.4633 C ... |
CHEMBL2110737::en1_A6:S;A11:S;A13:R;A14:S;A16:S | CHEMBL2110737 | 1 | 1 | 21,743 | [
"\n RDKit 3D\n\n 39 40 0 0 0 0 0 0 0 0999 V2000\n 5.6568 1.2273 -0.3738 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6921 0.0944 0.3106 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3134 0.7064 -0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3544 -0.2970 0.3652 C ... |
CHEMBL2110737::en3_A6:S;A11:R;A13:R;A14:S;A16:S | CHEMBL2110737 | 3 | 2 | 21,744 | [
"\n RDKit 3D\n\n 39 40 0 0 0 0 0 0 0 0999 V2000\n 5.4532 -0.6413 0.6911 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8145 0.4998 0.8400 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5056 0.6325 1.5773 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4928 0.0321 0.6989 C ... |
CHEMBL2107813::en3_A2:R;A4:S;A5:S;A13:R;A14:R;A17:S;A22:R;A39:R;A43:S | CHEMBL2107813 | 3 | 20 | 21,746 | [
"\n RDKit 3D\n\n142144 0 0 0 0 0 0 0 0999 V2000\n -1.2873 2.8507 0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1086 2.0902 0.6816 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0628 1.2317 1.7760 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.8144 1.5999 2.8929 C ... |
CHEMBL2110737::en4_A6:R;A11:S;A13:S;A14:S;A16:S | CHEMBL2110737 | 4 | 2 | 21,766 | [
"\n RDKit 3D\n\n 39 40 0 0 0 0 0 0 0 0999 V2000\n 4.6846 1.1506 0.6154 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4967 -0.5161 1.0119 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0353 -0.5801 1.1836 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3493 -0.3500 -0.0978 C ... |
CHEMBL2110731::en1_A13:R;A17:R;A20:R;A22:S;A24:S | CHEMBL2110731 | 1 | 1 | 21,768 | [
"\n RDKit 3D\n\n 54 57 0 0 0 0 0 0 0 0999 V2000\n 7.2328 -0.3922 -1.8186 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2592 0.4995 -1.5440 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1884 0.2457 -0.6412 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0777 -0.2706 -1.1804 C ... |
CHEMBL2110604::en4_A2:R;A3:R;A5:S;A7:S;A8:S;A10:S;A12:S;A14:R;A17:S;A19:S;A21:R;A23:S;A26:S;A30:R | CHEMBL2110604 | 4 | 4 | 21,769 | [
"\n RDKit 3D\n\n 71 73 0 0 0 0 0 0 0 0999 V2000\n -4.9839 1.4582 1.8866 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1758 0.5825 0.7438 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1275 -0.6403 0.7734 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.6780 -1.2658 1.2071 C ... |
CHEMBL2110675::en0_A6:S;A8:S;A11:R;A12:S;A17:R;A21:S;A24:R;A27:R | CHEMBL2110675 | 0 | 2 | 21,773 | [
"\n RDKit 3D\n\n 74 77 0 0 0 0 0 0 0 0999 V2000\n 7.9917 1.6831 -0.3313 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8702 0.5742 -0.4332 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3623 -0.6458 -0.6616 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0458 0.8655 0.7680 C ... |
CHEMBL2110731::en0_A13:S;A17:R;A20:R;A22:S;A24:S | CHEMBL2110731 | 0 | 2 | 21,775 | [
"\n RDKit 3D\n\n 54 57 0 0 0 0 0 0 0 0999 V2000\n 5.6918 1.2356 2.3351 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8812 1.6785 1.0535 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8388 1.3627 0.1411 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6214 1.8079 0.2011 C ... |
CHEMBL2110731::en3_A13:R;A17:S;A20:R;A22:S;A24:S | CHEMBL2110731 | 3 | 1 | 21,777 | [
"\n RDKit 3D\n\n 54 57 0 0 0 0 0 0 0 0999 V2000\n 7.1757 -0.0638 -1.6248 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1879 -1.2398 -1.0451 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0962 -0.2907 -0.3697 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2020 -0.0834 0.9948 C ... |
CHEMBL2110731::en2_A13:S;A17:S;A20:R;A22:S;A24:S | CHEMBL2110731 | 2 | 2 | 21,778 | [
"\n RDKit 3D\n\n 54 57 0 0 0 0 0 0 0 0999 V2000\n 6.4709 2.2099 -1.5551 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3123 1.3083 -1.9918 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5085 0.9904 -0.8675 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7231 -0.3655 -0.4424 C ... |
CHEMBL2110731::en4_A13:S;A17:R;A20:S;A22:S;A24:S | CHEMBL2110731 | 4 | 2 | 21,780 | [
"\n RDKit 3D\n\n 54 57 0 0 0 0 0 0 0 0999 V2000\n 6.7021 1.1375 -1.9672 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3744 0.5894 -2.3272 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5636 0.3721 -1.1657 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5506 -1.0119 -0.8217 C ... |
CHEMBL2110675::en4_A6:S;A8:S;A11:S;A12:S;A17:R;A21:S;A24:R;A27:R | CHEMBL2110675 | 4 | 2 | 21,782 | [
"\n RDKit 3D\n\n 74 77 0 0 0 0 0 0 0 0999 V2000\n 4.9830 -0.5694 -3.4265 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6504 -0.2822 -1.9957 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0166 0.6422 -2.2590 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8097 0.8312 -1.2665 C ... |
CHEMBL2110675::en3_A6:R;A8:R;A11:R;A12:S;A17:R;A21:S;A24:R;A27:R | CHEMBL2110675 | 3 | 1 | 21,784 | [
"\n RDKit 3D\n\n 74 77 0 0 0 0 0 0 0 0999 V2000\n -7.3734 -1.5580 0.8166 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2292 -1.8898 2.0149 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7418 -1.1427 3.3281 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8214 -0.9686 1.6407 C ... |
CHEMBL2110669::en1_A3:R;A5:S;A6:S;A8:S;A9:R;A11:R;A13:R;A18:R;A24:R | CHEMBL2110669 | 1 | 2 | 21,785 | [
"\n RDKit 3D\n\n 61 67 0 0 0 0 0 0 0 0999 V2000\n -1.1748 -2.5773 2.1711 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3728 -1.4421 2.9647 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3109 -0.9395 4.0525 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5961 -0.0390 2.0656 C ... |
CHEMBL2107777::en0_A9:S;A12:S | CHEMBL2107777 | 0 | 4 | 21,787 | [
"\n RDKit 3D\n\n 89 93 0 0 0 0 0 0 0 0999 V2000\n -0.2945 -7.2901 0.6019 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1369 -7.0580 1.2895 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6031 -5.5926 0.7886 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1745 -4.4752 1.2915 C ... |
CHEMBL2110783::en0_A5:S | CHEMBL2110783 | 0 | 1 | 21,791 | [
"\n RDKit 3D\n\n 35 34 0 0 0 0 0 0 0 0999 V2000\n -3.8688 -1.5356 -0.3186 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8261 -0.5302 -0.1763 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9252 0.4416 -1.5290 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0232 0.6030 0.9753 C ... |
CHEMBL2110783::en1_A5:R | CHEMBL2110783 | 1 | 1 | 21,792 | [
"\n RDKit 3D\n\n 35 34 0 0 0 0 0 0 0 0999 V2000\n -2.6051 -1.0747 0.1713 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5316 0.2402 0.5301 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3813 0.8036 1.7267 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9526 1.1536 -0.7000 C ... |
CHEMBL2110730::en0_A4:S;A9:R;A17:S;A18:S;A22:R | CHEMBL2110730 | 0 | 3 | 21,793 | [
"\n RDKit 3D\n\n 41 42 0 0 0 0 0 0 0 0999 V2000\n 4.3788 0.0179 2.2122 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8793 -1.7395 1.6017 S 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0817 -0.8184 0.1275 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3423 -1.9254 -0.5773 C ... |
CHEMBL2110727::en2_A27:R | CHEMBL2110727 | 2 | 7 | 21,796 | [
"\n RDKit 3D\n\n102106 0 0 0 0 0 0 0 0999 V2000\n 11.8271 2.9555 5.3750 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8579 1.8482 4.8663 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5395 2.2430 5.5925 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5229 1.3694 4.9421 C ... |
CHEMBL2110590::en1_A2:R;A3:R;A5:R;A6:R;A8:R;A9:S;A11:S;A13:S;A18:R;A20:S;A26:S;A28:R;A42:R;A45:S;A47:S | CHEMBL2110590 | 1 | 5 | 21,803 | [
"\n RDKit 3D\n\n 93 96 0 0 0 0 0 0 0 0999 V2000\n -0.1912 -3.4476 -2.3676 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0266 -2.6240 -1.7854 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7022 -2.8140 -0.5852 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.9220 -1.6467 0.3358 C ... |
CHEMBL2110604::en1_A2:S;A3:R;A5:S;A7:S;A8:R;A10:S;A12:R;A14:R;A17:S;A19:S;A21:R;A23:S;A26:S;A30:S | CHEMBL2110604 | 1 | 4 | 21,808 | [
"\n RDKit 3D\n\n 71 73 0 0 0 0 0 0 0 0999 V2000\n -5.6636 -3.0040 1.1285 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5794 -3.1138 0.1822 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9764 -1.5703 0.0005 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.3881 -1.7962 -0.3199 C ... |
CHEMBL2110741::en1_A15:R;A34:S;A35:R | CHEMBL2110741 | 1 | 5 | 21,812 | [
"\n RDKit 3D\n\n 65 68 0 0 0 0 0 0 0 0999 V2000\n -3.1217 -2.3553 1.8127 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6112 -2.3689 0.6124 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9441 -2.0193 0.4872 C 0 0 0 0 0 3 0 0 0 0 0 0\n -5.4361 -1.5983 -0.6592 C ... |
CHEMBL2110577::en4_A2:S;A6:R;A8:R;A10:R;A12:S;A16:R;A18:R;A21:R;A23:R;A25:S;A27:S;A30:S;A34:S;A39:S;A43:R;A47:R;A49:R;A51:R | CHEMBL2110577 | 4 | 1 | 21,817 | [
"\n RDKit 3D\n\n123125 0 0 0 0 0 0 0 0999 V2000\n -5.4050 -1.9963 3.7568 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1505 -3.3569 2.8890 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0452 -2.9123 1.7974 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.0929 -1.8824 2.1801 O ... |
CHEMBL2110793::en0_A6:S | CHEMBL2110793 | 0 | 2 | 21,818 | [
"\n RDKit 3D\n\n 53 55 0 0 0 0 0 0 0 0999 V2000\n 6.7790 2.9582 1.8702 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5321 1.5216 1.4016 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2595 1.5066 1.0756 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2921 2.3391 1.2983 C ... |
CHEMBL2110727::en1_A27:S | CHEMBL2110727 | 1 | 10 | 21,820 | [
"\n RDKit 3D\n\n102106 0 0 0 0 0 0 0 0999 V2000\n 12.9224 1.8606 3.3584 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5358 1.3699 3.2164 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7058 2.2006 4.3430 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3091 1.8617 4.1384 C ... |
CHEMBL2110577::en2_A2:S;A6:S;A8:S;A10:R;A12:S;A16:S;A18:R;A21:S;A23:R;A25:S;A27:R;A30:S;A34:S;A39:R;A43:S;A47:R;A49:S;A51:S | CHEMBL2110577 | 2 | 3 | 21,830 | [
"\n RDKit 3D\n\n123125 0 0 0 0 0 0 0 0999 V2000\n -2.4036 3.8389 -4.2426 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8677 2.3506 -3.5517 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2158 2.6045 -2.0688 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.2527 1.1601 -1.7530 O ... |
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