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 |
|---|---|---|---|---|---|
CHEMBL113313::en1_A9:R;A27:S | CHEMBL113313 | 1 | 7 | 827 | [
"\n RDKit 3D\n\n 72 75 0 0 0 0 0 0 0 0999 V2000\n -2.8576 -4.3255 1.5545 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3246 -3.3010 1.0548 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2232 -2.9670 -0.3124 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7897 -1.8095 -0.6034 C ... |
CHEMBL110739::en2_A1:S;A3:R;A5:R;A6:R;A15:R;A17:S;A20:S | CHEMBL110739 | 2 | 1 | 834 | [
"\n RDKit 3D\n\n 55 58 0 0 0 0 0 0 0 0999 V2000\n 1.8992 -0.4780 1.4325 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7458 -0.0496 0.1610 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.1621 1.5721 0.3062 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2667 1.5703 -0.0240 C ... |
CHEMBL1117::en3_A3:R;A14:S;A16:S;A18:S;A20:S;A22:S | CHEMBL1117 | 3 | 1 | 835 | [
"\n RDKit 3D\n\n 63 67 0 0 0 0 0 0 0 0999 V2000\n -0.6796 -4.3714 3.7164 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8857 -3.8851 2.5234 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7970 -3.9342 1.8139 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2037 -2.5771 2.1443 C ... |
CHEMBL1138::en4_A2:R;A5:S;A14:S | CHEMBL1138 | 4 | 3 | 836 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n 0.1000 -2.0067 -1.1542 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4026 -1.5211 -0.2564 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0344 -0.1048 0.6147 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.1647 -0.3686 1.6220 C ... |
CHEMBL1090488::en2_A1:R;A6:R;A14:S;A24:S;A26:R | CHEMBL1090488 | 2 | 3 | 839 | [
"\n RDKit 3D\n\n 70 73 0 0 0 0 0 0 0 0999 V2000\n 3.6058 -3.1738 0.8652 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6488 -2.3830 1.4923 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.4132 -2.2873 0.6322 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6670 -1.1339 0.6727 N ... |
CHEMBL1117::en4_A3:S;A14:R;A16:R;A18:S;A20:S;A22:S | CHEMBL1117 | 4 | 1 | 842 | [
"\n RDKit 3D\n\n 63 67 0 0 0 0 0 0 0 0999 V2000\n -0.5642 6.2547 -0.3294 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7703 4.7088 -0.8179 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5057 4.7494 -1.7347 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0851 3.7180 -0.1510 C ... |
CHEMBL114551::en0_A9:S | CHEMBL114551 | 0 | 2 | 843 | [
"\n RDKit 3D\n\n 31 30 0 0 0 0 0 0 0 0999 V2000\n 3.8199 1.5536 -0.8019 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8565 0.2934 -0.5527 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0657 0.3408 -1.5077 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0630 -0.2442 0.6074 N ... |
CHEMBL1138::en1_A2:S;A5:S;A14:R | CHEMBL1138 | 1 | 2 | 845 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n -0.0402 1.6614 -1.4833 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5173 0.7555 -0.5901 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2080 -0.3828 0.0516 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.1335 -0.5027 0.8997 C ... |
CHEMBL1096885::en3_A10:R;A21:S;A23:S;A25:S;A33:S;A35:S | CHEMBL1096885 | 3 | 5 | 847 | [
"\n RDKit 3D\n\n 87 91 0 0 0 0 0 0 0 0999 V2000\n 9.6382 0.3484 0.7644 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7807 -0.7223 0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0937 0.2991 -1.0341 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2076 -0.6092 -1.8406 C ... |
CHEMBL113313::en2_A9:S;A27:R | CHEMBL113313 | 2 | 7 | 852 | [
"\n RDKit 3D\n\n 72 75 0 0 0 0 0 0 0 0999 V2000\n -5.0600 1.9125 3.1918 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8268 1.1297 2.6630 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5937 1.9959 2.6586 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6794 1.2739 1.9657 C ... |
CHEMBL114551::en1_A9:R | CHEMBL114551 | 1 | 4 | 859 | [
"\n RDKit 3D\n\n 31 30 0 0 0 0 0 0 0 0999 V2000\n -4.1268 0.2561 -1.0055 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8131 -0.5455 -0.2583 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8735 -0.9970 -0.8383 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6447 -0.1849 1.0880 N ... |
CHEMBL113313::en3_A9:R;A27:R | CHEMBL113313 | 3 | 5 | 863 | [
"\n RDKit 3D\n\n 72 75 0 0 0 0 0 0 0 0999 V2000\n -4.3382 -0.2135 -3.3314 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7844 -0.2332 -1.8821 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9203 -0.9333 -1.3120 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5800 -0.6027 -0.1198 C ... |
CHEMBL1138::en0_A2:R;A5:S;A14:R | CHEMBL1138 | 0 | 3 | 868 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n -1.3934 3.2467 -1.6633 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2249 2.3325 -0.5999 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1373 2.2589 0.4583 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.3290 1.7555 0.0113 C ... |
CHEMBL1091024::en1_A5:S;A10:R;A17:R;A22:S;A25:S;A29:S;A31:R;A33:R;A35:S;A37:S;A39:R;A45:R;A51:S;A54:R;A58:S;A60:S | CHEMBL1091024 | 1 | 3 | 871 | [
"\n RDKit 3D\n\n134136 0 0 0 0 0 0 0 0999 V2000\n -5.8416 -4.7432 1.2058 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1982 -3.5262 1.3874 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9658 -2.7095 0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3571 -3.1543 -1.0158 O ... |
CHEMBL1138::en2_A2:R;A5:R;A14:R | CHEMBL1138 | 2 | 4 | 874 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n -0.3995 -2.4747 1.5291 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4880 -1.8577 0.7601 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4169 -0.6128 0.0521 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.1320 0.4194 0.9304 C ... |
CHEMBL112570::en1_A6:R;A8:S;A11:R;A12:S;A17:R;A21:R;A23:R;A26:R | CHEMBL112570 | 1 | 3 | 878 | [
"\n RDKit 3D\n\n 74 77 0 0 0 0 0 0 0 0999 V2000\n 5.6528 -1.9980 1.1311 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2013 -0.7599 1.4780 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9200 -0.4382 2.8315 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1560 0.4160 1.3950 C ... |
CHEMBL114325::en1_A13:R | CHEMBL114325 | 1 | 3 | 881 | [
"\n RDKit 3D\n\n 68 69 0 0 0 0 0 0 0 0999 V2000\n -5.9524 -3.8350 1.9099 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0165 -2.9872 1.2998 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5141 -3.1760 1.2595 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5598 -2.2780 0.4178 C ... |
CHEMBL1138::en3_A2:S;A5:R;A14:R | CHEMBL1138 | 3 | 5 | 884 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n 0.4654 -1.4579 1.4547 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0180 -0.8045 0.9185 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2887 0.8698 0.5708 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.6511 1.1715 -0.1941 C ... |
CHEMBL114325::en0_A13:S | CHEMBL114325 | 0 | 6 | 889 | [
"\n RDKit 3D\n\n 68 69 0 0 0 0 0 0 0 0999 V2000\n -1.9288 3.9598 -2.1084 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7744 3.5776 -0.8125 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7606 2.3593 -0.2891 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3607 1.9419 0.3803 C ... |
CHEMBL112570::en3_A6:R;A8:R;A11:R;A12:S;A17:R;A21:R;A23:R;A26:R | CHEMBL112570 | 3 | 1 | 895 | [
"\n RDKit 3D\n\n 74 77 0 0 0 0 0 0 0 0999 V2000\n 7.4156 -1.0911 -0.9787 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9701 -0.2275 -1.8355 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4816 1.3764 -1.4217 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5506 -0.1077 -1.9707 C ... |
CHEMBL1139::en2_A5:S;A9:S;A10:S;A21:R;A23:S | CHEMBL1139 | 2 | 2 | 896 | [
"\n RDKit 3D\n\n 57 58 0 0 0 0 0 0 0 0999 V2000\n -7.4403 -1.2156 -0.7179 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4004 -1.3760 0.5755 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3341 0.1826 1.2797 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8401 1.3351 0.4203 C ... |
CHEMBL1146::en1_A16:R;A20:R;A28:S | CHEMBL1146 | 1 | 3 | 898 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n 7.3802 0.8455 -1.0136 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3860 -0.3255 0.1356 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3247 -0.2573 1.0803 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0444 -1.2426 1.8364 N ... |
CHEMBL112570::en2_A6:S;A8:R;A11:R;A12:S;A17:R;A21:R;A23:R;A26:R | CHEMBL112570 | 2 | 2 | 901 | [
"\n RDKit 3D\n\n 74 77 0 0 0 0 0 0 0 0999 V2000\n -6.3057 -2.6046 -1.1595 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5522 -1.3692 -1.4694 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3848 -0.4702 -0.4114 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1922 -0.3645 -1.8462 C ... |
CHEMBL1139::en1_A5:R;A9:R;A10:S;A21:R;A23:S | CHEMBL1139 | 1 | 2 | 903 | [
"\n RDKit 3D\n\n 57 58 0 0 0 0 0 0 0 0999 V2000\n -6.2658 -0.5823 0.5781 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2142 0.6593 1.1874 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4066 1.8419 0.2718 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9172 2.1526 0.7636 C ... |
CHEMBL1139::en3_A5:R;A9:S;A10:S;A21:R;A23:S | CHEMBL1139 | 3 | 2 | 905 | [
"\n RDKit 3D\n\n 57 58 0 0 0 0 0 0 0 0999 V2000\n 6.7353 0.4463 -1.0878 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9233 1.4792 -0.9928 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5753 2.1637 0.4261 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8947 1.1180 1.2880 C ... |
CHEMBL112570::en0_A6:S;A8:S;A11:R;A12:S;A17:R;A21:R;A23:R;A26:R | CHEMBL112570 | 0 | 1 | 907 | [
"\n RDKit 3D\n\n 74 77 0 0 0 0 0 0 0 0999 V2000\n 6.5818 2.9968 0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7082 1.2932 0.4394 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0571 0.9372 -0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6406 0.7527 -0.2387 C ... |
CHEMBL1139::en0_A5:S;A9:R;A10:S;A21:R;A23:S | CHEMBL1139 | 0 | 3 | 908 | [
"\n RDKit 3D\n\n 57 58 0 0 0 0 0 0 0 0999 V2000\n -4.0420 3.7098 0.7259 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3158 2.0329 0.7641 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0367 1.6112 -0.6060 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4716 1.4729 -0.9795 C ... |
CHEMBL1139::en4_A5:S;A9:R;A10:R;A21:R;A23:S | CHEMBL1139 | 4 | 3 | 911 | [
"\n RDKit 3D\n\n 57 58 0 0 0 0 0 0 0 0999 V2000\n 6.0163 0.7138 -2.2556 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8652 -0.3728 -2.1546 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7360 0.4542 -1.3544 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0525 0.5226 0.1405 C ... |
CHEMBL1146::en0_A16:S;A20:R;A28:S | CHEMBL1146 | 0 | 3 | 914 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n -7.3077 2.4906 0.5067 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8179 1.8298 -0.6802 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2975 2.4734 -1.8332 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6199 1.8336 -2.7758 N ... |
CHEMBL1146::en4_A16:S;A20:R;A28:R | CHEMBL1146 | 4 | 2 | 917 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n 7.6454 0.4312 1.4357 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0344 0.2944 0.2945 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5602 1.1211 -0.8052 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7947 0.9463 -1.7339 N ... |
CHEMBL114715::en3_A10:R;A18:R | CHEMBL114715 | 3 | 6 | 919 | [
"\n RDKit 3D\n\n 69 70 0 0 0 0 0 0 0 0999 V2000\n 6.6263 3.6513 -1.2424 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0772 2.3412 -0.6562 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4126 2.4265 -0.2170 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4479 1.3596 -0.5115 N ... |
CHEMBL1146::en3_A16:R;A20:S;A28:S | CHEMBL1146 | 3 | 3 | 925 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n -6.8758 0.2816 2.7874 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2059 -1.0901 2.3222 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1929 -2.0814 2.9020 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4978 -2.9232 2.1441 N ... |
CHEMBL1146::en2_A16:S;A20:S;A28:S | CHEMBL1146 | 2 | 5 | 928 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n -3.3846 3.3986 1.6223 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6268 1.9787 1.0649 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1013 2.1246 -0.1723 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1651 0.8627 -0.4584 N ... |
CHEMBL112570::en4_A6:S;A8:S;A11:S;A12:S;A17:R;A21:R;A23:R;A26:R | CHEMBL112570 | 4 | 3 | 933 | [
"\n RDKit 3D\n\n 74 77 0 0 0 0 0 0 0 0999 V2000\n -7.2489 -0.7952 -2.1333 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7412 -0.7451 -0.5808 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.8775 0.0408 0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4046 0.3643 -0.5652 C ... |
CHEMBL114715::en0_A10:S;A18:S | CHEMBL114715 | 0 | 9 | 936 | [
"\n RDKit 3D\n\n 69 70 0 0 0 0 0 0 0 0999 V2000\n 3.6057 1.2832 -5.7880 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6489 1.6526 -5.2340 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5939 3.2452 -5.3263 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6563 1.2471 -4.6541 N ... |
CHEMBL115794::en2_A1:R;A4:S;A14:S | CHEMBL115794 | 2 | 1 | 945 | [
"\n RDKit 3D\n\n 32 33 0 0 0 0 0 0 0 0999 V2000\n 3.2255 1.1850 0.8515 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5384 0.8093 -0.3481 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.3224 1.9205 -0.3738 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3887 1.4362 0.4962 O ... |
CHEMBL115::en1_A7:R;A21:R;A24:S;A35:R;A43:S | CHEMBL115 | 1 | 7 | 946 | [
"\n RDKit 3D\n\n 92 96 0 0 0 0 0 0 0 0999 V2000\n -5.1924 -2.6154 1.1877 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6143 -2.6932 -0.1515 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7314 -2.7846 -1.1173 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3238 -3.4647 -0.4018 C ... |
CHEMBL114715::en2_A10:S;A18:R | CHEMBL114715 | 2 | 6 | 953 | [
"\n RDKit 3D\n\n 69 70 0 0 0 0 0 0 0 0999 V2000\n 7.0093 1.1278 1.5165 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0965 1.1315 0.3691 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0624 2.0884 -0.3489 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2095 0.7864 -0.4249 N ... |
CHEMBL114715::en1_A10:R;A18:S | CHEMBL114715 | 1 | 7 | 959 | [
"\n RDKit 3D\n\n 69 70 0 0 0 0 0 0 0 0999 V2000\n 5.2981 0.3450 -1.4349 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5731 0.1066 -0.8552 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7259 0.7948 -1.5098 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9269 -0.2929 0.3391 N ... |
CHEMBL1144::en0_A2:S;A7:R;A9:S;A15:S;A17:S;A20:S;A23:S;A29:S | CHEMBL1144 | 0 | 3 | 966 | [
"\n RDKit 3D\n\n 66 67 0 0 0 0 0 0 0 0999 V2000\n -5.8455 1.5770 1.5969 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3377 1.9329 1.7018 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6837 2.2246 0.2934 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.4485 2.9276 -0.7393 C ... |
CHEMBL1096896::en1_A5:S;A7:S;A53:R;A55:S | CHEMBL1096896 | 1 | 13 | 969 | [
"\n RDKit 3D\n\n104110 0 0 0 0 0 0 0 0999 V2000\n -3.5763 9.6803 0.5033 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6978 9.1477 -0.2591 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4935 8.3458 0.3166 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3887 7.0162 -0.0808 C ... |
CHEMBL1144::en1_A2:R;A7:R;A9:S;A15:S;A17:S;A20:S;A23:S;A29:S | CHEMBL1144 | 1 | 4 | 982 | [
"\n RDKit 3D\n\n 66 67 0 0 0 0 0 0 0 0999 V2000\n -5.7083 -0.1291 1.6996 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4569 -0.1721 2.7763 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0532 -0.2335 2.1371 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.6905 -1.7490 1.9322 C ... |
CHEMBL115794::en0_A1:R;A4:R;A14:S | CHEMBL115794 | 0 | 1 | 986 | [
"\n RDKit 3D\n\n 32 33 0 0 0 0 0 0 0 0999 V2000\n -4.2552 0.6876 0.1374 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7422 0.1322 0.6410 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.8375 1.6066 0.8101 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4177 1.3388 0.3724 O ... |
CHEMBL115794::en1_A1:S;A4:R;A14:S | CHEMBL115794 | 1 | 1 | 987 | [
"\n RDKit 3D\n\n 32 33 0 0 0 0 0 0 0 0999 V2000\n 3.2044 1.1081 -0.1136 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0035 0.7326 0.8038 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.9102 1.8304 0.2382 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5311 1.3361 -1.0154 O ... |
CHEMBL115653::en0_A6:R;A11:S | CHEMBL115653 | 0 | 5 | 988 | [
"\n RDKit 3D\n\n 67 69 0 0 0 0 0 0 0 0999 V2000\n 5.4240 -1.2018 -2.0965 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3251 -1.3125 -1.1839 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5565 -0.0129 -1.1654 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7637 0.9858 -1.7902 O ... |
CHEMBL115794::en3_A1:S;A4:S;A14:S | CHEMBL115794 | 3 | 1 | 993 | [
"\n RDKit 3D\n\n 32 33 0 0 0 0 0 0 0 0999 V2000\n 2.6225 -0.0046 1.7634 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0506 -0.5504 0.5393 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.9887 -1.3902 0.7235 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3767 -1.6846 -0.4795 O ... |
CHEMBL115653::en3_A6:S;A11:R | CHEMBL115653 | 3 | 3 | 994 | [
"\n RDKit 3D\n\n 67 69 0 0 0 0 0 0 0 0999 V2000\n 4.5222 -2.6021 -1.7395 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1585 -1.5707 -1.0411 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0678 -0.7188 -1.4552 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4211 -1.0400 -2.3770 O ... |
CHEMBL115653::en2_A6:R;A11:R | CHEMBL115653 | 2 | 4 | 997 | [
"\n RDKit 3D\n\n 67 69 0 0 0 0 0 0 0 0999 V2000\n 5.2685 0.4826 1.5287 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3899 -0.4178 0.8341 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1459 -0.3769 1.1982 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7234 -0.1065 2.2581 O ... |
CHEMBL115794::en4_A1:R;A4:R;A14:R | CHEMBL115794 | 4 | 1 | 1,001 | [
"\n RDKit 3D\n\n 32 33 0 0 0 0 0 0 0 0999 V2000\n 2.6464 1.0538 1.2698 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0781 0.0574 0.2556 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.2063 1.1714 -0.6027 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5634 0.3973 -1.5644 O ... |
CHEMBL1159662::en2_A1:R;A2:S;A4:R;A8:S | CHEMBL1159662 | 2 | 1 | 1,002 | [
"\n RDKit 3D\n\n 20 20 0 0 0 0 0 0 0 0999 V2000\n -2.1087 1.4527 0.0938 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1126 0.2627 0.6086 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.3551 0.8676 0.2415 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.8904 1.7755 1.1860 O ... |
CHEMBL1152::en1_A7:R;A11:R;A12:S;A21:R;A23:R;A24:R;A27:S | CHEMBL1152 | 1 | 1 | 1,003 | [
"\n RDKit 3D\n\n 59 62 0 0 0 0 0 0 0 0999 V2000\n 6.6446 -0.8037 1.7945 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4793 -1.0701 1.0767 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5241 -1.4885 1.3365 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7128 -0.1528 -0.0500 O ... |
CHEMBL1144::en2_A2:S;A7:S;A9:S;A15:S;A17:S;A20:S;A23:S;A29:S | CHEMBL1144 | 2 | 3 | 1,004 | [
"\n RDKit 3D\n\n 66 67 0 0 0 0 0 0 0 0999 V2000\n 5.6773 0.0902 2.4455 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3144 -0.2975 2.1240 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5998 1.2518 1.9190 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.2377 1.8685 3.2306 C ... |
CHEMBL115653::en1_A6:S;A11:S | CHEMBL115653 | 1 | 5 | 1,007 | [
"\n RDKit 3D\n\n 67 69 0 0 0 0 0 0 0 0999 V2000\n 5.3864 1.5717 2.0922 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1226 1.3705 1.7042 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2496 0.6535 2.0536 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4717 -0.3014 2.8162 O ... |
CHEMBL1144::en4_A2:S;A7:R;A9:R;A15:S;A17:S;A20:S;A23:S;A29:S | CHEMBL1144 | 4 | 2 | 1,012 | [
"\n RDKit 3D\n\n 66 67 0 0 0 0 0 0 0 0999 V2000\n -5.9025 -0.3999 2.0126 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5173 -1.3626 2.3483 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2483 -0.2388 2.4550 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.3891 0.8836 3.4319 C ... |
CHEMBL1160714::en1_A5:R | CHEMBL1160714 | 1 | 2 | 1,014 | [
"\n RDKit 3D\n\n 35 35 0 0 0 0 0 0 0 0999 V2000\n -4.2687 -1.1332 0.4554 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2606 -0.1970 0.1052 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9978 1.3421 0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0386 0.1431 1.0140 N ... |
CHEMBL1160714::en0_A5:S | CHEMBL1160714 | 0 | 2 | 1,016 | [
"\n RDKit 3D\n\n 35 35 0 0 0 0 0 0 0 0999 V2000\n -4.7656 -1.5180 -0.2170 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0120 -0.3983 0.2733 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0756 0.7987 -0.9131 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4802 -0.5102 0.5363 N ... |
CHEMBL1096237::en1_A5:S;A8:S;A10:R;A12:R;A16:S;A24:R;A28:S;A30:R;A47:S;A49:S;A59:R | CHEMBL1096237 | 1 | 7 | 1,018 | [
"\n RDKit 3D\n\n114120 0 0 0 0 0 0 0 0999 V2000\n -7.6071 -1.6725 -3.0786 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2217 -0.9348 -1.9452 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0422 -0.0740 -2.0962 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3000 -0.0970 -3.1118 O ... |
CHEMBL1160723::en0_A5:R | CHEMBL1160723 | 0 | 1 | 1,025 | [
"\n RDKit 3D\n\n 32 32 0 0 0 0 0 0 0 0999 V2000\n -3.6478 1.3832 -1.1560 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3505 0.2611 0.1472 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6004 -0.2973 0.4432 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1760 -0.5097 -0.1513 N ... |
CHEMBL1159662::en1_A1:S;A2:R;A4:R;A8:S | CHEMBL1159662 | 1 | 1 | 1,026 | [
"\n RDKit 3D\n\n 20 20 0 0 0 0 0 0 0 0999 V2000\n -1.8430 0.4259 1.5753 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3954 0.1214 0.3255 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.0947 1.1487 0.0114 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.0397 1.3766 -1.3651 O ... |
CHEMBL1096237::en0_A5:R;A8:R;A10:R;A12:S;A16:S;A24:S;A28:S;A30:R;A47:S;A49:R;A59:R | CHEMBL1096237 | 0 | 6 | 1,027 | [
"\n RDKit 3D\n\n114120 0 0 0 0 0 0 0 0999 V2000\n -6.2390 -3.2792 2.0684 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1188 -2.4737 1.1651 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0125 -1.4676 1.1656 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9753 -1.6525 1.8669 O ... |
CHEMBL1160723::en1_A5:S | CHEMBL1160723 | 1 | 1 | 1,033 | [
"\n RDKit 3D\n\n 32 32 0 0 0 0 0 0 0 0999 V2000\n 3.1411 1.6269 0.4588 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2631 0.1562 -0.2817 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6755 -0.8380 0.5783 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1305 0.1898 -1.0266 N ... |
CHEMBL1152::en0_A7:S;A11:R;A12:S;A21:R;A23:R;A24:R;A27:S | CHEMBL1152 | 0 | 1 | 1,034 | [
"\n RDKit 3D\n\n 59 62 0 0 0 0 0 0 0 0999 V2000\n 6.1557 -1.1363 0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4644 -1.3472 1.4085 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9293 -0.9042 2.4951 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2762 -1.4533 1.1607 O ... |
CHEMBL1159662::en0_A1:R;A2:R;A4:R;A8:S | CHEMBL1159662 | 0 | 1 | 1,035 | [
"\n RDKit 3D\n\n 20 20 0 0 0 0 0 0 0 0999 V2000\n 0.1846 1.0059 1.4915 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6555 0.6969 0.2441 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.5618 1.0199 -0.6621 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.1528 2.1887 -0.4776 O ... |
CHEMBL1152::en2_A7:S;A11:S;A12:S;A21:R;A23:R;A24:R;A27:S | CHEMBL1152 | 2 | 1 | 1,036 | [
"\n RDKit 3D\n\n 59 62 0 0 0 0 0 0 0 0999 V2000\n 5.6631 1.8029 2.2124 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7728 0.9779 1.3652 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0674 0.7349 0.2799 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6376 1.2014 1.8412 O ... |
CHEMBL1091024::en2_A5:R;A10:S;A17:R;A22:R;A25:R;A29:R;A31:R;A33:S;A35:R;A37:S;A39:R;A45:R;A51:R;A54:S;A58:R;A60:S | CHEMBL1091024 | 2 | 2 | 1,037 | [
"\n RDKit 3D\n\n134136 0 0 0 0 0 0 0 0999 V2000\n -4.1301 1.5012 -7.6077 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5757 1.6452 -6.0959 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0463 0.8606 -5.0835 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4497 -0.2425 -5.3386 O ... |
CHEMBL1144::en3_A2:R;A7:S;A9:S;A15:S;A17:S;A20:S;A23:S;A29:S | CHEMBL1144 | 3 | 4 | 1,039 | [
"\n RDKit 3D\n\n 66 67 0 0 0 0 0 0 0 0999 V2000\n 6.5375 -1.7057 -1.2973 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1432 -2.0546 -0.8724 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2663 -1.1097 -1.8858 C 0 0 1 0 0 0 0 0 0 0 0 0\n 4.5940 -1.6226 -3.3077 C ... |
CHEMBL1091024::en3_A5:R;A10:R;A17:S;A22:S;A25:R;A29:R;A31:R;A33:S;A35:S;A37:R;A39:R;A45:S;A51:R;A54:S;A58:S;A60:R | CHEMBL1091024 | 3 | 2 | 1,043 | [
"\n RDKit 3D\n\n134136 0 0 0 0 0 0 0 0999 V2000\n -5.1092 -4.7213 2.4062 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3747 -3.7430 1.7918 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6872 -2.2075 2.4335 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0435 -2.0918 3.5331 O ... |
CHEMBL1159662::en3_A1:S;A2:S;A4:R;A8:S | CHEMBL1159662 | 3 | 1 | 1,045 | [
"\n RDKit 3D\n\n 20 20 0 0 0 0 0 0 0 0999 V2000\n 1.7823 1.1510 0.7290 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6966 0.1953 0.6622 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.2488 1.2422 -0.1906 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.4220 1.5476 -1.4197 O ... |
CHEMBL1091024::en0_A5:R;A10:R;A17:R;A22:S;A25:S;A29:R;A31:S;A33:S;A35:R;A37:S;A39:S;A45:S;A51:R;A54:R;A58:R;A60:S | CHEMBL1091024 | 0 | 3 | 1,046 | [
"\n RDKit 3D\n\n134136 0 0 0 0 0 0 0 0999 V2000\n -6.1902 -0.5068 -3.7856 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3123 -1.8233 -2.6619 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9550 -2.0261 -2.0787 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3464 -3.1268 -2.2695 O ... |
CHEMBL1159662::en4_A1:R;A2:R;A4:S;A8:S | CHEMBL1159662 | 4 | 1 | 1,049 | [
"\n RDKit 3D\n\n 20 20 0 0 0 0 0 0 0 0999 V2000\n -1.4239 -1.9124 0.6333 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9144 -1.1220 -0.1670 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.6512 -1.0109 -0.3187 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.3368 -1.4504 0.8736 O ... |
CHEMBL1096896::en3_A5:S;A7:R;A53:R;A55:S | CHEMBL1096896 | 3 | 20 | 1,050 | [
"\n RDKit 3D\n\n104110 0 0 0 0 0 0 0 0999 V2000\n -6.6278 -7.0353 2.5928 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5839 -6.9799 1.6151 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8993 -6.4861 0.3205 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7859 -5.2952 -0.2111 C ... |
CHEMBL1152::en4_A7:S;A11:R;A12:R;A21:R;A23:R;A24:R;A27:S | CHEMBL1152 | 4 | 1 | 1,070 | [
"\n RDKit 3D\n\n 59 62 0 0 0 0 0 0 0 0999 V2000\n 5.5465 1.2033 -2.1383 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7571 0.2594 -0.7359 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7717 0.3861 -0.0667 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6849 -0.1144 -0.4046 O ... |
CHEMBL1159650::en3_A5:S;A10:S;A13:R;A14:S;A23:S;A25:S;A27:R;A30:S | CHEMBL1159650 | 3 | 1 | 1,071 | [
"\n RDKit 3D\n\n 64 67 0 0 0 0 0 0 0 0999 V2000\n -6.7124 -0.2803 2.1153 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2663 -1.1007 1.9354 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1894 0.1599 1.6298 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2652 1.3165 1.6717 O ... |
CHEMBL1152::en3_A7:R;A11:S;A12:S;A21:R;A23:R;A24:R;A27:S | CHEMBL1152 | 3 | 2 | 1,072 | [
"\n RDKit 3D\n\n 59 62 0 0 0 0 0 0 0 0999 V2000\n 5.2386 -1.4530 1.1948 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9998 -0.1850 1.2436 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1150 0.8101 2.1463 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7009 0.3362 -0.0034 O ... |
CHEMBL1091024::en4_A5:S;A10:S;A17:S;A22:R;A25:R;A29:S;A31:S;A33:S;A35:S;A37:S;A39:S;A45:R;A51:S;A54:R;A58:R;A60:R | CHEMBL1091024 | 4 | 5 | 1,074 | [
"\n RDKit 3D\n\n134136 0 0 0 0 0 0 0 0999 V2000\n -1.5375 4.9519 -2.7594 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6132 3.5701 -2.1758 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9759 3.3493 -0.7932 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1421 3.1923 0.1366 O ... |
CHEMBL1096237::en3_A5:S;A8:S;A10:S;A12:S;A16:S;A24:R;A28:R;A30:R;A47:R;A49:S;A59:R | CHEMBL1096237 | 3 | 5 | 1,079 | [
"\n RDKit 3D\n\n114120 0 0 0 0 0 0 0 0999 V2000\n -8.0929 0.3660 -0.2744 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9966 -0.7500 0.2329 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8241 -0.0206 0.6801 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5225 1.1036 0.8869 O ... |
CHEMBL1096896::en0_A5:R;A7:S;A53:R;A55:S | CHEMBL1096896 | 0 | 16 | 1,084 | [
"\n RDKit 3D\n\n104110 0 0 0 0 0 0 0 0999 V2000\n -7.2701 -5.2314 -0.2909 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9120 -5.3776 -1.0228 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7275 -5.5049 -0.1854 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6804 -6.3751 -0.5751 C ... |
CHEMBL116::en0_A6:S;A8:S;A20:R | CHEMBL116 | 0 | 6 | 1,100 | [
"\n RDKit 3D\n\n 70 72 0 0 0 0 0 0 0 0999 V2000\n -3.4069 3.5149 3.2327 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7404 2.8701 1.9969 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2288 3.4328 1.9012 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8485 1.5406 1.8199 C ... |
CHEMBL116::en3_A6:R;A8:R;A20:R | CHEMBL116 | 3 | 7 | 1,106 | [
"\n RDKit 3D\n\n 70 72 0 0 0 0 0 0 0 0999 V2000\n -1.3701 -3.0032 -0.3185 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2006 -2.3860 0.6925 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4781 -2.9266 1.9766 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4501 -0.8510 1.0211 C ... |
CHEMBL1163488::en1_A2:S;A24:R | CHEMBL1163488 | 1 | 1 | 1,113 | [
"\n RDKit 3D\n\n 49 53 0 0 0 0 0 0 0 0999 V2000\n -2.9764 -0.9102 2.0961 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5295 -1.5117 1.6452 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2924 -1.3391 0.1207 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.1324 -2.0520 -0.0418 C ... |
CHEMBL1159650::en2_A5:R;A10:S;A13:R;A14:S;A23:S;A25:S;A27:R;A30:S | CHEMBL1159650 | 2 | 1 | 1,114 | [
"\n RDKit 3D\n\n 64 67 0 0 0 0 0 0 0 0999 V2000\n -3.9260 -2.3241 -2.3763 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6296 -2.1880 -1.0147 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9856 -0.9041 -0.1395 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2512 -0.7408 0.9917 O ... |
CHEMBL1163488::en0_A2:R;A24:R | CHEMBL1163488 | 0 | 1 | 1,115 | [
"\n RDKit 3D\n\n 49 53 0 0 0 0 0 0 0 0999 V2000\n -4.2085 1.4461 0.6940 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1273 0.1411 1.1282 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7552 0.4273 0.3908 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.8276 1.5164 0.9306 C ... |
CHEMBL116::en4_A6:S;A8:S;A20:S | CHEMBL116 | 4 | 6 | 1,116 | [
"\n RDKit 3D\n\n 70 72 0 0 0 0 0 0 0 0999 V2000\n -3.9716 1.5798 -2.2762 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0346 -0.0937 -2.5315 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2642 -0.4475 -1.8918 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6713 -0.7351 -2.1772 C ... |
CHEMBL1163488::en2_A2:R;A24:S | CHEMBL1163488 | 2 | 1 | 1,122 | [
"\n RDKit 3D\n\n 49 53 0 0 0 0 0 0 0 0999 V2000\n -2.0782 2.4651 1.8530 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7383 0.9087 1.3160 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3769 1.2054 -0.1914 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.0166 1.8874 -0.3508 C ... |
CHEMBL1163488::en3_A2:S;A24:S | CHEMBL1163488 | 3 | 1 | 1,123 | [
"\n RDKit 3D\n\n 49 53 0 0 0 0 0 0 0 0999 V2000\n -2.9420 3.6083 0.4002 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3419 2.3393 -0.4504 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7221 1.2875 0.2195 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.3874 1.6076 0.9708 C ... |
CHEMBL1096237::en4_A5:S;A8:S;A10:S;A12:S;A16:S;A24:R;A28:S;A30:S;A47:R;A49:R;A59:S | CHEMBL1096237 | 4 | 5 | 1,124 | [
"\n RDKit 3D\n\n114120 0 0 0 0 0 0 0 0999 V2000\n -7.7069 0.2932 0.1634 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4543 0.7856 -0.1687 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5400 0.2778 -0.8556 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6829 -0.8493 -1.3179 O ... |
CHEMBL1162::en2_A2:R;A6:S;A7:R;A16:R;A17:R;A20:S | CHEMBL1162 | 2 | 1 | 1,129 | [
"\n RDKit 3D\n\n 48 51 0 0 0 0 0 0 0 0999 V2000\n -3.4347 0.8422 2.5452 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2989 0.4134 1.4755 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3401 0.3765 0.0344 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.1702 1.2331 -0.5752 O ... |
CHEMBL1096237::en2_A5:R;A8:R;A10:S;A12:R;A16:S;A24:S;A28:S;A30:S;A47:R;A49:R;A59:R | CHEMBL1096237 | 2 | 7 | 1,130 | [
"\n RDKit 3D\n\n114120 0 0 0 0 0 0 0 0999 V2000\n -0.1574 -0.0574 4.2679 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1626 -0.4043 3.4701 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1537 0.6374 2.4245 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2523 1.4391 2.1837 O ... |
CHEMBL1162175::en1_A15:S;A17:R;A24:S;A26:S;A36:S | CHEMBL1162175 | 1 | 1 | 1,137 | [
"\n RDKit 3D\n\n 62 66 0 0 0 0 0 0 0 0999 V2000\n 9.2732 -0.2907 -2.0170 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8742 0.4407 -0.8053 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4913 0.9550 -0.9232 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6600 0.2820 -0.1432 C ... |
CHEMBL1162::en3_A2:S;A6:S;A7:R;A16:R;A17:R;A20:S | CHEMBL1162 | 3 | 1 | 1,138 | [
"\n RDKit 3D\n\n 48 51 0 0 0 0 0 0 0 0999 V2000\n -4.7909 0.9744 -2.1426 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7074 0.7500 -1.3744 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4378 1.0482 -0.6231 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.4203 1.8233 -1.3293 O ... |
CHEMBL1162::en1_A2:S;A6:R;A7:R;A16:R;A17:R;A20:S | CHEMBL1162 | 1 | 1 | 1,139 | [
"\n RDKit 3D\n\n 48 51 0 0 0 0 0 0 0 0999 V2000\n -5.3668 -1.0791 0.8866 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4182 -0.7379 0.3575 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4290 0.2155 -0.4644 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.8640 0.3781 -1.7700 O ... |
CHEMBL1096896::en2_A5:R;A7:R;A53:R;A55:S | CHEMBL1096896 | 2 | 19 | 1,140 | [
"\n RDKit 3D\n\n104110 0 0 0 0 0 0 0 0999 V2000\n -7.9287 7.5934 -1.0700 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3414 7.6620 -0.9143 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5940 6.7219 -0.4156 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5132 6.1093 -1.1033 C ... |
CHEMBL116::en2_A6:S;A8:R;A20:R | CHEMBL116 | 2 | 9 | 1,159 | [
"\n RDKit 3D\n\n 70 72 0 0 0 0 0 0 0 0999 V2000\n -4.2172 -0.8819 -2.4544 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3145 -1.6765 -0.9584 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3513 -2.5521 -0.9745 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8781 -2.0714 -0.4401 C ... |
CHEMBL1159650::en0_A5:R;A10:R;A13:R;A14:S;A23:S;A25:S;A27:R;A30:S | CHEMBL1159650 | 0 | 1 | 1,168 | [
"\n RDKit 3D\n\n 64 67 0 0 0 0 0 0 0 0999 V2000\n -5.2996 -2.2640 -0.9466 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2335 -1.4196 -1.3667 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6006 -0.3810 -0.2546 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9533 -0.3408 0.8600 O ... |
CHEMBL1159650::en1_A5:S;A10:R;A13:R;A14:S;A23:S;A25:S;A27:R;A30:S | CHEMBL1159650 | 1 | 1 | 1,169 | [
"\n RDKit 3D\n\n 64 67 0 0 0 0 0 0 0 0999 V2000\n 5.8333 -1.7951 -1.9123 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0535 -1.8932 -0.5608 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0531 -0.5707 -0.6911 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1824 0.2721 -1.5093 O ... |
CHEMBL1165::en4_A5:S;A15:R;A32:S | CHEMBL1165 | 4 | 4 | 1,170 | [
"\n RDKit 3D\n\n 70 72 0 0 0 0 0 0 0 0999 V2000\n -4.9265 -3.6063 2.5386 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1626 -2.3560 2.3020 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9472 -1.4022 1.9947 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3919 -1.5399 0.7476 C ... |
CHEMBL1165411::en3_A13:R;A14:R | CHEMBL1165411 | 3 | 1 | 1,174 | [
"\n RDKit 3D\n\n 46 49 0 0 0 0 0 0 0 0999 V2000\n -3.7865 3.1595 0.9131 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7560 2.6246 -0.3241 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9134 1.8397 -0.8295 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9520 1.1378 0.0108 C ... |
CHEMBL1159650::en4_A5:R;A10:R;A13:S;A14:S;A23:S;A25:S;A27:R;A30:S | CHEMBL1159650 | 4 | 1 | 1,175 | [
"\n RDKit 3D\n\n 64 67 0 0 0 0 0 0 0 0999 V2000\n 4.7552 2.0562 -2.6197 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4484 1.7156 -1.9205 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4518 0.9320 -0.8018 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4937 0.5653 -0.1408 O ... |
CHEMBL1165342::en1_A2:R;A18:R;A25:S | CHEMBL1165342 | 1 | 1 | 1,176 | [
"\n RDKit 3D\n\n 52 56 0 0 0 0 0 0 0 0999 V2000\n -2.0408 2.4678 1.1061 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3920 0.8724 0.9748 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7236 0.4557 -0.3855 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.1508 0.4356 -0.6568 C ... |
CHEMBL114::en4_A7:S;A9:S;A14:R;A18:S;A20:S;A31:S | CHEMBL114 | 4 | 13 | 1,177 | [
"\n RDKit 3D\n\n 99103 0 0 0 0 0 0 0 0999 V2000\n -3.2536 5.1371 -1.2245 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1076 3.9108 -0.7190 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6090 4.3807 0.7121 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8073 4.1404 -1.6889 C ... |
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