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 |
|---|---|---|---|---|---|
CHEMBL1688243::en0_A3:R;A15:S;A38:S | CHEMBL1688243 | 0 | 3 | 8,823 | [
"\n RDKit 3D\n\n 80 84 0 0 0 0 0 0 0 0999 V2000\n -3.0524 -2.4886 4.0997 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5915 -1.4309 3.6202 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1282 -1.5428 2.3625 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8967 -0.6025 1.8089 C ... |
CHEMBL1672054::en4_A7:R;A15:R;A31:R | CHEMBL1672054 | 4 | 6 | 8,826 | [
"\n RDKit 3D\n\n 78 81 0 0 0 0 0 0 0 0999 V2000\n 8.2493 1.4462 1.2193 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5275 1.8205 0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8224 3.1114 -0.3319 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6124 1.2510 -0.2939 N ... |
CHEMBL1689069::en2_A7:R;A25:S | CHEMBL1689069 | 2 | 3 | 8,832 | [
"\n RDKit 3D\n\n 47 50 0 0 0 0 0 0 0 0999 V2000\n -7.1646 -1.7932 3.2185 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3380 -1.6990 2.1455 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0071 -1.2169 2.4616 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0982 -0.8817 1.5556 C ... |
CHEMBL1672054::en2_A7:R;A15:S;A31:S | CHEMBL1672054 | 2 | 7 | 8,835 | [
"\n RDKit 3D\n\n 78 81 0 0 0 0 0 0 0 0999 V2000\n 8.5636 -0.2580 -1.2469 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9656 0.2387 0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6029 1.1289 0.8189 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7368 0.2557 0.0865 N ... |
CHEMBL1660::en0_A2:S;A6:R;A46:R;A48:R;A50:S;A52:R;A54:R;A56:R;A61:S | CHEMBL1660 | 0 | 3 | 8,842 | [
"\n RDKit 3D\n\n127132 0 0 0 0 0 0 0 0999 V2000\n -5.6510 5.0506 1.8922 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9807 3.7404 1.3705 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3977 3.7680 0.0322 C 0 0 1 0 0 0 0 0 0 0 0 0\n -4.8394 4.8496 -0.8721 C ... |
CHEMBL1688243::en2_A3:R;A15:R;A38:S | CHEMBL1688243 | 2 | 3 | 8,845 | [
"\n RDKit 3D\n\n 80 84 0 0 0 0 0 0 0 0999 V2000\n -6.3439 -4.3735 -0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8966 -3.3850 0.9353 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1389 -2.2455 0.1500 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7131 -1.0845 0.8333 C ... |
CHEMBL1689069::en4_A7:R;A25:R | CHEMBL1689069 | 4 | 4 | 8,848 | [
"\n RDKit 3D\n\n 47 50 0 0 0 0 0 0 0 0999 V2000\n -2.1910 -3.1303 1.2202 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1409 -2.0317 0.7599 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4052 -1.3125 0.8163 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5054 -0.1288 0.4917 C ... |
CHEMBL1676::en2_A1:R;A3:S;A4:S;A6:S;A14:S;A16:S;A18:R;A21:S;A23:S | CHEMBL1676 | 2 | 1 | 8,852 | [
"\n RDKit 3D\n\n 66 70 0 0 0 0 0 0 0 0999 V2000\n 0.8320 -3.1060 1.0835 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9889 -1.8065 1.4753 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.3436 -1.0009 1.8522 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5874 -0.0939 0.7171 C ... |
CHEMBL1688243::en3_A3:S;A15:R;A38:S | CHEMBL1688243 | 3 | 4 | 8,853 | [
"\n RDKit 3D\n\n 80 84 0 0 0 0 0 0 0 0999 V2000\n -3.6474 -3.2693 -1.5254 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7358 -3.3402 -0.4594 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7366 -1.9149 0.2578 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7896 -0.7851 -0.4945 C ... |
CHEMBL1688243::en1_A3:S;A15:S;A38:S | CHEMBL1688243 | 1 | 4 | 8,857 | [
"\n RDKit 3D\n\n 80 84 0 0 0 0 0 0 0 0999 V2000\n -6.5190 -2.5299 2.3804 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9129 -2.6198 2.6022 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3372 -1.2122 2.0793 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0676 -1.1930 0.6916 C ... |
CHEMBL1697741::en1_A5:R;A20:R | CHEMBL1697741 | 1 | 3 | 8,861 | [
"\n RDKit 3D\n\n 73 77 0 0 0 0 0 0 0 0999 V2000\n -0.9254 -3.5401 2.4762 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8042 -2.3367 3.1953 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0634 -1.1516 2.3100 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5047 -0.2266 1.5304 C ... |
CHEMBL1689772::en0_A18:S;A20:R;A21:S;A33:R | CHEMBL1689772 | 0 | 2 | 8,864 | [
"\n RDKit 3D\n\n 80 83 0 0 0 0 0 0 0 0999 V2000\n 1.0750 -3.5211 0.5858 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9434 -3.0827 -0.5941 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5121 -3.6422 -1.6966 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4944 -1.5374 -0.6085 C ... |
CHEMBL1697741::en2_A5:S;A20:S | CHEMBL1697741 | 2 | 4 | 8,866 | [
"\n RDKit 3D\n\n 73 77 0 0 0 0 0 0 0 0999 V2000\n 1.7004 -3.1412 1.8791 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0171 -3.9127 0.7929 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0673 -2.7363 0.2015 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4364 -1.7698 -0.6045 C ... |
CHEMBL1697741::en3_A5:R;A20:S | CHEMBL1697741 | 3 | 4 | 8,870 | [
"\n RDKit 3D\n\n 73 77 0 0 0 0 0 0 0 0999 V2000\n 1.6143 -3.6669 1.6547 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4088 -3.5138 0.2984 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3759 -2.2809 0.1504 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6311 -1.0160 0.2363 C ... |
CHEMBL1697741::en0_A5:S;A20:R | CHEMBL1697741 | 0 | 3 | 8,874 | [
"\n RDKit 3D\n\n 73 77 0 0 0 0 0 0 0 0999 V2000\n -1.1059 -1.1988 -4.3256 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9222 -0.0729 -3.4589 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2458 0.1512 -2.5114 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2983 -0.1969 -1.2343 C ... |
CHEMBL1616008::en1_A9:S;A13:R;A15:S;A20:S;A26:S;A29:S;A32:S;A35:R;A38:R;A41:R;A43:S;A52:R;A54:R;A56:S;A58:R;A60:S;A62:R;A70:R;A86:R | CHEMBL1616008 | 1 | 5 | 8,877 | [
"\n RDKit 3D\n\n194197 0 0 0 0 0 0 0 0999 V2000\n 17.2887 3.5438 -0.8041 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.1497 4.0753 -0.8949 N 0 0 0 0 0 0 0 0 0 0 0 0\n 14.9597 3.7078 -1.0519 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.9381 4.4648 -1.4000 C ... |
CHEMBL1689772::en1_A18:R;A20:R;A21:S;A33:R | CHEMBL1689772 | 1 | 1 | 8,882 | [
"\n RDKit 3D\n\n 80 83 0 0 0 0 0 0 0 0999 V2000\n -1.0143 -1.8173 2.7842 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4221 -2.1402 1.5313 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4554 -2.8995 1.4306 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5598 -0.7155 0.8852 C ... |
CHEMBL1689772::en2_A18:S;A20:S;A21:S;A33:R | CHEMBL1689772 | 2 | 1 | 8,883 | [
"\n RDKit 3D\n\n 80 83 0 0 0 0 0 0 0 0999 V2000\n 0.7750 2.8880 -2.7365 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4608 2.7565 -1.2415 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5930 4.3135 -0.7084 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2294 1.9463 -0.4470 C ... |
CHEMBL1689772::en3_A18:R;A20:S;A21:S;A33:R | CHEMBL1689772 | 3 | 1 | 8,884 | [
"\n RDKit 3D\n\n 80 83 0 0 0 0 0 0 0 0999 V2000\n 1.4006 1.9986 -3.4776 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2004 2.4521 -2.1099 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6577 4.0498 -2.1137 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6422 1.8689 -0.9728 C ... |
CHEMBL1689772::en4_A18:S;A20:R;A21:R;A33:R | CHEMBL1689772 | 4 | 1 | 8,885 | [
"\n RDKit 3D\n\n 80 83 0 0 0 0 0 0 0 0999 V2000\n -2.5806 -2.4680 -3.2851 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4486 -2.7592 -2.1851 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7322 -3.8176 -2.2529 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6818 -2.1619 -0.8847 C ... |
CHEMBL1676::en3_A1:S;A3:S;A4:S;A6:S;A14:S;A16:S;A18:R;A21:S;A23:S | CHEMBL1676 | 3 | 1 | 8,886 | [
"\n RDKit 3D\n\n 66 70 0 0 0 0 0 0 0 0999 V2000\n -2.4756 -2.2953 -1.5454 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1750 -2.1135 -0.5975 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.1198 -1.7880 -1.5400 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9933 -0.6767 -0.9444 C ... |
CHEMBL1652465::en0_A7:S;A16:R;A37:R | CHEMBL1652465 | 0 | 15 | 8,887 | [
"\n RDKit 3D\n\n103107 0 0 0 0 0 0 0 0999 V2000\n -1.0146 -7.4527 0.9625 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4710 -6.4060 0.3697 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3408 -6.3389 -1.1505 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5913 -4.9871 0.8363 C ... |
CHEMBL1688243::en4_A3:R;A15:S;A38:R | CHEMBL1688243 | 4 | 4 | 8,902 | [
"\n RDKit 3D\n\n 80 84 0 0 0 0 0 0 0 0999 V2000\n -4.3716 4.2265 -0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1989 3.0035 -1.0885 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0514 1.9428 -0.5059 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9381 0.8142 -1.4155 C ... |
CHEMBL1614::en2_A1:R;A3:R;A5:R;A8:R;A10:S;A13:R;A14:R;A16:S;A18:S;A20:S;A29:S;A33:S;A35:S;A37:R;A39:R;A41:S;A43:S;A45:S;A47:R;A49:R;A51:R;A54:R;A56:S;A58:S;A60:S;A63:R | CHEMBL1614 | 2 | 11 | 8,906 | [
"\n RDKit 3D\n\n140148 0 0 0 0 0 0 0 0999 V2000\n -2.1127 -2.8410 -0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6719 -2.3737 0.3496 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.7372 -0.7376 0.3760 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1014 -0.1805 1.5610 C ... |
CHEMBL168640::en0_A5:S;A13:R | CHEMBL168640 | 0 | 10 | 8,917 | [
"\n RDKit 3D\n\n 88 90 0 0 0 0 0 0 0 0999 V2000\n -3.6852 0.6897 5.0312 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0075 -0.5921 4.3154 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9305 -0.1483 2.9797 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4939 0.8683 2.4893 O ... |
CHEMBL1672054::en0_A7:R;A15:R;A31:S | CHEMBL1672054 | 0 | 8 | 8,927 | [
"\n RDKit 3D\n\n 78 81 0 0 0 0 0 0 0 0999 V2000\n 6.6703 3.8302 0.7064 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6601 2.7963 1.4282 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5892 2.8513 2.6243 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9047 2.3986 0.5536 N ... |
CHEMBL168640::en3_A5:R;A13:S | CHEMBL168640 | 3 | 9 | 8,935 | [
"\n RDKit 3D\n\n 88 90 0 0 0 0 0 0 0 0999 V2000\n -8.3961 -4.1032 2.3993 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0745 -4.0130 1.8653 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6565 -2.4986 1.8447 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1896 -1.6270 2.3448 O ... |
CHEMBL168640::en2_A5:S;A13:S | CHEMBL168640 | 2 | 12 | 8,944 | [
"\n RDKit 3D\n\n 88 90 0 0 0 0 0 0 0 0999 V2000\n -3.5710 3.9386 -3.5865 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9252 2.7792 -2.6036 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6096 2.7709 -1.4767 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5588 3.2952 -1.2110 O ... |
CHEMBL1614::en4_A1:R;A3:S;A5:S;A8:R;A10:R;A13:S;A14:S;A16:S;A18:R;A20:S;A29:S;A33:R;A35:S;A37:S;A39:S;A41:R;A43:S;A45:R;A47:S;A49:R;A51:R;A54:S;A56:S;A58:R;A60:S;A63:R | CHEMBL1614 | 4 | 9 | 8,956 | [
"\n RDKit 3D\n\n140148 0 0 0 0 0 0 0 0999 V2000\n -0.5513 2.9677 -0.7893 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3330 1.5997 0.2912 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.5610 1.2481 0.5936 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8231 0.1314 -0.2569 C ... |
CHEMBL1614::en3_A1:R;A3:S;A5:S;A8:R;A10:R;A13:S;A14:R;A16:R;A18:S;A20:S;A29:S;A33:R;A35:S;A37:R;A39:S;A41:R;A43:S;A45:S;A47:R;A49:S;A51:S;A54:S;A56:S;A58:R;A60:S;A63:S | CHEMBL1614 | 3 | 7 | 8,965 | [
"\n RDKit 3D\n\n140148 0 0 0 0 0 0 0 0999 V2000\n -0.7419 0.7247 -2.2959 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7419 -0.7429 -1.3602 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.5701 -1.4412 -2.0410 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8467 -2.5784 -1.2370 C ... |
CHEMBL1614::en1_A1:S;A3:R;A5:R;A8:S;A10:S;A13:S;A14:R;A16:S;A18:S;A20:S;A29:R;A33:R;A35:S;A37:S;A39:R;A41:S;A43:R;A45:R;A47:R;A49:S;A51:R;A54:S;A56:R;A58:S;A60:R;A63:S | CHEMBL1614 | 1 | 6 | 8,972 | [
"\n RDKit 3D\n\n140148 0 0 0 0 0 0 0 0999 V2000\n -1.2615 -0.2133 2.7406 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1577 -0.2472 1.3320 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.3840 -1.3087 0.7611 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3505 -1.3422 -0.6416 C ... |
CHEMBL1614::en0_A1:R;A3:S;A5:R;A8:R;A10:R;A13:S;A14:R;A16:S;A18:R;A20:S;A29:R;A33:S;A35:R;A37:R;A39:S;A41:S;A43:R;A45:R;A47:S;A49:S;A51:S;A54:S;A56:R;A58:S;A60:S;A63:S | CHEMBL1614 | 0 | 10 | 8,978 | [
"\n RDKit 3D\n\n140148 0 0 0 0 0 0 0 0999 V2000\n -1.1030 3.6159 -0.4750 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8536 1.9756 0.1061 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.9018 1.3489 -0.2427 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9608 0.9902 -1.6203 C ... |
CHEMBL1630577::en1_A2:S;A4:R;A6:R;A9:R;A12:S;A14:R;A19:S;A21:R;A23:R;A26:S;A28:R;A30:S;A33:S;A35:S;A38:S;A41:S;A49:S;A50:R;A55:R;A59:R | CHEMBL1630577 | 1 | 4 | 8,988 | [
"\n RDKit 3D\n\n134140 0 0 0 0 0 0 0 0999 V2000\n -6.0700 -7.4927 0.3476 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9316 -6.7188 -0.7226 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1867 -5.1712 -0.4532 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.5961 -5.4528 -0.3477 C ... |
CHEMBL1672054::en1_A7:S;A15:R;A31:S | CHEMBL1672054 | 1 | 9 | 8,992 | [
"\n RDKit 3D\n\n 78 81 0 0 0 0 0 0 0 0999 V2000\n 6.6571 3.8671 0.6761 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0274 2.9042 -0.3124 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9475 3.5534 -1.4488 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6280 1.8742 0.0062 N ... |
CHEMBL1697786::en1_A7:S;A15:S;A33:R | CHEMBL1697786 | 1 | 4 | 9,001 | [
"\n RDKit 3D\n\n 67 69 0 0 0 0 0 0 0 0999 V2000\n 8.8724 -1.6041 0.3617 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7682 -0.3969 0.5795 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6233 0.3626 0.8601 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5718 -0.2323 0.9816 C ... |
CHEMBL1658::en0_A2:R;A5:S;A11:R;A13:S;A16:R;A20:R;A22:S;A26:R;A31:R;A32:R;A34:S | CHEMBL1658 | 0 | 6 | 9,005 | [
"\n RDKit 3D\n\n 83 87 0 0 0 0 0 0 0 0999 V2000\n -0.8181 -4.0807 0.8918 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1145 -3.2327 0.2905 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5631 -1.6649 0.7995 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.4457 -1.6814 2.3322 C ... |
CHEMBL1697786::en0_A7:R;A15:S;A33:R | CHEMBL1697786 | 0 | 5 | 9,011 | [
"\n RDKit 3D\n\n 67 69 0 0 0 0 0 0 0 0999 V2000\n 6.6810 1.2325 1.8797 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0457 0.6117 0.6675 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9217 0.5250 -0.0093 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0912 0.0883 -1.2311 C ... |
CHEMBL169::en0_A1:R;A2:R;A6:S;A12:S;A17:R;A18:S;A22:S;A27:R;A30:S;A32:S | CHEMBL169 | 0 | 1 | 9,016 | [
"\n RDKit 3D\n\n 81 85 0 0 0 0 0 0 0 0999 V2000\n 3.8216 -2.0238 -0.3735 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9474 -0.8723 -0.9777 C 0 0 2 0 0 0 0 0 0 0 0 0\n 5.4155 -0.1198 -1.2225 C 0 0 2 0 0 0 0 0 0 0 0 0\n 6.3565 -1.0981 -2.0856 C ... |
CHEMBL1697782::en0_A5:R;A15:R;A16:S;A18:S;A26:R;A28:R;A29:R;A32:S | CHEMBL1697782 | 0 | 1 | 9,017 | [
"\n RDKit 3D\n\n 70 73 0 0 0 0 0 0 0 0999 V2000\n 5.0148 -3.1594 -3.2601 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0878 -2.2209 -3.1457 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7280 -1.6163 -1.7476 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5390 -1.7140 -0.7917 O ... |
CHEMBL168640::en1_A5:R;A13:R | CHEMBL168640 | 1 | 13 | 9,018 | [
"\n RDKit 3D\n\n 88 90 0 0 0 0 0 0 0 0999 V2000\n -3.6191 -5.2836 1.0453 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7502 -4.4053 0.2474 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4705 -2.9429 0.7096 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0010 -2.7222 1.8163 O ... |
CHEMBL1697782::en1_A5:S;A15:R;A16:S;A18:S;A26:R;A28:R;A29:R;A32:S | CHEMBL1697782 | 1 | 1 | 9,031 | [
"\n RDKit 3D\n\n 70 73 0 0 0 0 0 0 0 0999 V2000\n 4.3457 3.3146 -1.9958 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3777 1.6573 -2.3183 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3782 1.0443 -1.5934 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1622 -0.1132 -1.8975 O ... |
CHEMBL1697782::en2_A5:R;A15:S;A16:S;A18:S;A26:R;A28:R;A29:R;A32:S | CHEMBL1697782 | 2 | 1 | 9,032 | [
"\n RDKit 3D\n\n 70 73 0 0 0 0 0 0 0 0999 V2000\n 2.8435 -4.7670 -1.0130 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0928 -3.7236 -1.1851 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5846 -2.3244 -0.3743 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8030 -2.1555 -0.0272 O ... |
CHEMBL1688852::en1_A2:R;A5:S;A18:R;A23:R;A25:R;A29:S;A34:S;A35:S;A37:S | CHEMBL1688852 | 1 | 4 | 9,033 | [
"\n RDKit 3D\n\n 91 93 0 0 0 0 0 0 0 0999 V2000\n -2.2342 -0.1160 -4.6225 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8318 0.1271 -3.4813 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6675 -0.0737 -2.0259 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.4123 -1.0882 -1.8944 C ... |
CHEMBL1688852::en2_A2:S;A5:R;A18:R;A23:R;A25:R;A29:S;A34:S;A35:S;A37:S | CHEMBL1688852 | 2 | 3 | 9,037 | [
"\n RDKit 3D\n\n 91 93 0 0 0 0 0 0 0 0999 V2000\n -3.1687 3.6658 2.3562 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8268 2.3315 1.8392 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7444 1.3704 1.6998 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.5970 1.2580 2.9082 C ... |
CHEMBL169::en1_A1:S;A2:R;A6:S;A12:S;A17:R;A18:S;A22:S;A27:R;A30:S;A32:S | CHEMBL169 | 1 | 1 | 9,040 | [
"\n RDKit 3D\n\n 81 85 0 0 0 0 0 0 0 0999 V2000\n -3.9984 -2.0594 1.7339 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0133 -1.0687 0.8809 C 0 0 1 0 0 0 0 0 0 0 0 0\n -5.0220 0.1413 1.3517 C 0 0 2 0 0 0 0 0 0 0 0 0\n -6.3347 -0.5354 1.4102 C ... |
CHEMBL1697742::en3_A2:S;A4:S;A6:S;A8:R;A12:R;A14:S;A17:S;A19:R;A22:S;A24:S;A26:R;A28:S;A30:R;A32:R | CHEMBL1697742 | 3 | 6 | 9,041 | [
"\n RDKit 3D\n\n 66 67 0 0 0 0 0 0 0 0999 V2000\n 5.0333 -2.0239 4.1878 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4417 -1.6955 3.4491 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2693 -2.0960 2.0881 C 0 0 1 0 0 0 0 0 0 0 0 0\n 5.0110 -3.3694 2.0045 O ... |
CHEMBL1688852::en0_A2:S;A5:S;A18:R;A23:R;A25:R;A29:S;A34:S;A35:S;A37:S | CHEMBL1688852 | 0 | 6 | 9,047 | [
"\n RDKit 3D\n\n 91 93 0 0 0 0 0 0 0 0999 V2000\n -2.4765 -4.0071 1.9921 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9786 -3.0261 2.0443 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9695 -1.8360 0.8714 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.2449 -2.5088 -0.3617 C ... |
CHEMBL1697786::en3_A7:S;A15:R;A33:R | CHEMBL1697786 | 3 | 3 | 9,053 | [
"\n RDKit 3D\n\n 67 69 0 0 0 0 0 0 0 0999 V2000\n -7.7537 -2.7906 -3.5643 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6295 -3.0365 -2.5003 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1765 -1.5525 -2.1948 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1718 -1.4535 -1.3235 C ... |
CHEMBL1697784::en3_A7:R;A14:S;A17:R;A18:S;A27:S;A29:S;A31:R;A34:S | CHEMBL1697784 | 3 | 1 | 9,056 | [
"\n RDKit 3D\n\n 73 76 0 0 0 0 0 0 0 0999 V2000\n 5.5886 3.7675 -0.8594 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2981 2.1151 -0.7516 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0728 1.4219 -0.5302 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1138 2.1388 -1.0692 O ... |
CHEMBL1697782::en4_A5:R;A15:R;A16:R;A18:S;A26:R;A28:R;A29:R;A32:S | CHEMBL1697782 | 4 | 1 | 9,057 | [
"\n RDKit 3D\n\n 70 73 0 0 0 0 0 0 0 0999 V2000\n 4.3845 4.1641 -0.7366 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7547 2.7851 -1.2710 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0543 2.1729 -0.2421 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7723 2.5465 0.8279 O ... |
CHEMBL1697784::en0_A7:S;A14:R;A17:R;A18:S;A27:S;A29:S;A31:R;A34:S | CHEMBL1697784 | 0 | 2 | 9,058 | [
"\n RDKit 3D\n\n 73 76 0 0 0 0 0 0 0 0999 V2000\n 0.9294 4.6642 -0.5017 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9233 3.3650 -0.8829 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4174 3.4880 -1.9665 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2930 2.6656 0.1292 O ... |
CHEMBL1697784::en1_A7:R;A14:R;A17:R;A18:S;A27:S;A29:S;A31:R;A34:S | CHEMBL1697784 | 1 | 1 | 9,060 | [
"\n RDKit 3D\n\n 73 76 0 0 0 0 0 0 0 0999 V2000\n -2.6605 4.7540 0.3244 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1786 3.3439 1.0814 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5128 3.4738 2.2132 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1756 2.5278 0.1872 O ... |
CHEMBL1697786::en4_A7:R;A15:S;A33:S | CHEMBL1697786 | 4 | 5 | 9,061 | [
"\n RDKit 3D\n\n 67 69 0 0 0 0 0 0 0 0999 V2000\n 9.0505 1.2147 -2.9482 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2184 1.3291 -1.8111 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2248 0.6305 -1.8134 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3818 0.6980 -0.9432 C ... |
CHEMBL1697785::en0_A6:R;A15:R;A18:R;A19:S;A28:S;A30:S;A32:R;A35:S | CHEMBL1697785 | 0 | 1 | 9,066 | [
"\n RDKit 3D\n\n 76 79 0 0 0 0 0 0 0 0999 V2000\n 2.0928 5.2004 2.1537 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6369 3.8470 1.3784 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5191 3.1292 1.0262 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0646 1.8763 0.2618 C ... |
CHEMBL1697786::en2_A7:R;A15:R;A33:R | CHEMBL1697786 | 2 | 6 | 9,067 | [
"\n RDKit 3D\n\n 67 69 0 0 0 0 0 0 0 0999 V2000\n 8.6921 3.5789 -0.6295 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7781 2.4976 -0.0618 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5608 3.2227 -0.3351 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6239 2.5258 0.0519 C ... |
CHEMBL1697785::en3_A6:S;A15:S;A18:R;A19:S;A28:S;A30:S;A32:R;A35:S | CHEMBL1697785 | 3 | 1 | 9,073 | [
"\n RDKit 3D\n\n 76 79 0 0 0 0 0 0 0 0999 V2000\n 3.9968 2.0730 -4.3368 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1439 0.6791 -4.2881 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4129 -0.0857 -3.1411 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0648 0.4782 -1.8227 C ... |
CHEMBL1697785::en2_A6:R;A15:S;A18:R;A19:S;A28:S;A30:S;A32:R;A35:S | CHEMBL1697785 | 2 | 1 | 9,074 | [
"\n RDKit 3D\n\n 76 79 0 0 0 0 0 0 0 0999 V2000\n -3.0100 4.6778 -3.6009 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1790 3.7221 -2.2010 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0773 2.8967 -1.9458 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2901 2.0231 -0.7317 C ... |
CHEMBL1697785::en4_A6:R;A15:R;A18:S;A19:S;A28:S;A30:S;A32:R;A35:S | CHEMBL1697785 | 4 | 1 | 9,075 | [
"\n RDKit 3D\n\n 76 79 0 0 0 0 0 0 0 0999 V2000\n -2.6090 -4.5637 -1.7131 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9019 -4.4931 -0.2426 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2740 -2.9017 0.3008 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4960 -1.8055 -0.4456 C ... |
CHEMBL1688852::en3_A2:R;A5:R;A18:R;A23:R;A25:R;A29:S;A34:S;A35:S;A37:S | CHEMBL1688852 | 3 | 6 | 9,076 | [
"\n RDKit 3D\n\n 91 93 0 0 0 0 0 0 0 0999 V2000\n -1.0012 -1.2568 -2.5868 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8308 -1.1278 -1.5894 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5142 -1.8510 -0.6571 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.1516 -3.3566 -1.0434 C ... |
CHEMBL1697785::en1_A6:S;A15:R;A18:R;A19:S;A28:S;A30:S;A32:R;A35:S | CHEMBL1697785 | 1 | 1 | 9,082 | [
"\n RDKit 3D\n\n 76 79 0 0 0 0 0 0 0 0999 V2000\n -6.0147 -2.1463 0.2561 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0490 -3.4983 0.8257 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9469 -2.8152 1.8096 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7811 -2.0498 1.1195 C ... |
CHEMBL1697784::en4_A7:S;A14:R;A17:S;A18:S;A27:S;A29:S;A31:R;A34:S | CHEMBL1697784 | 4 | 1 | 9,083 | [
"\n RDKit 3D\n\n 73 76 0 0 0 0 0 0 0 0999 V2000\n -3.6462 5.0034 -0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6884 3.7690 0.6467 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6964 3.6876 1.8306 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7498 3.4040 -0.2189 O ... |
CHEMBL169::en2_A1:R;A2:S;A6:S;A12:S;A17:R;A18:S;A22:S;A27:R;A30:S;A32:S | CHEMBL169 | 2 | 1 | 9,084 | [
"\n RDKit 3D\n\n 81 85 0 0 0 0 0 0 0 0999 V2000\n -3.0471 0.9166 -2.9220 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6704 0.3440 -1.5176 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.4307 1.7156 -0.8584 C 0 0 1 0 0 0 0 0 0 0 0 0\n -5.6610 1.9796 -1.5704 C ... |
CHEMBL1697791::en0_A13:R;A14:S;A17:S;A19:R;A27:R | CHEMBL1697791 | 0 | 1 | 9,085 | [
"\n RDKit 3D\n\n 60 63 0 0 0 0 0 0 0 0999 V2000\n -8.7981 0.1736 0.6274 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.0561 -0.5376 2.0065 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5141 -0.2461 2.0029 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7584 -0.3403 2.9959 O ... |
CHEMBL1697782::en3_A5:S;A15:S;A16:S;A18:S;A26:R;A28:R;A29:R;A32:S | CHEMBL1697782 | 3 | 1 | 9,086 | [
"\n RDKit 3D\n\n 70 73 0 0 0 0 0 0 0 0999 V2000\n -5.9309 1.0456 1.8351 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8504 1.2752 0.8669 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7028 0.4961 0.7135 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3092 -0.3973 1.5050 O ... |
CHEMBL1697791::en1_A13:S;A14:S;A17:S;A19:R;A27:R | CHEMBL1697791 | 1 | 1 | 9,087 | [
"\n RDKit 3D\n\n 60 63 0 0 0 0 0 0 0 0999 V2000\n 8.1982 0.5019 -1.6649 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1651 -0.2158 -0.1298 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7920 -0.4850 0.1649 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6039 -1.6271 0.5461 O ... |
CHEMBL1697791::en2_A13:R;A14:R;A17:S;A19:R;A27:R | CHEMBL1697791 | 2 | 1 | 9,088 | [
"\n RDKit 3D\n\n 60 63 0 0 0 0 0 0 0 0999 V2000\n 8.9556 -0.1179 0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9607 -0.6347 -0.8510 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6069 -0.3273 -0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4484 -0.1179 0.8958 O ... |
CHEMBL1697791::en3_A13:S;A14:R;A17:S;A19:R;A27:R | CHEMBL1697791 | 3 | 1 | 9,089 | [
"\n RDKit 3D\n\n 60 63 0 0 0 0 0 0 0 0999 V2000\n 8.3560 2.0518 0.4481 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9740 0.4415 0.9037 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5058 0.6737 1.1075 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0399 1.0212 2.0997 O ... |
CHEMBL1697791::en4_A13:R;A14:S;A17:R;A19:R;A27:R | CHEMBL1697791 | 4 | 1 | 9,090 | [
"\n RDKit 3D\n\n 60 63 0 0 0 0 0 0 0 0999 V2000\n 8.1479 1.1384 -2.2800 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0191 0.8259 -0.6668 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5922 1.2740 -0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2492 2.1986 0.2425 O ... |
CHEMBL169::en4_A1:R;A2:R;A6:R;A12:S;A17:R;A18:S;A22:S;A27:R;A30:S;A32:S | CHEMBL169 | 4 | 1 | 9,091 | [
"\n RDKit 3D\n\n 81 85 0 0 0 0 0 0 0 0999 V2000\n -3.7521 1.7725 1.7068 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9898 1.5250 0.4411 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.6293 2.6152 -0.5953 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.7427 4.0041 -0.1249 C ... |
CHEMBL1697784::en2_A7:S;A14:S;A17:R;A18:S;A27:S;A29:S;A31:R;A34:S | CHEMBL1697784 | 2 | 1 | 9,092 | [
"\n RDKit 3D\n\n 73 76 0 0 0 0 0 0 0 0999 V2000\n -4.1561 4.1686 -2.1419 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7916 2.8733 -1.0515 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6923 3.2200 0.1470 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6087 1.8781 -1.6588 O ... |
CHEMBL1697787::en1_A7:R;A16:R;A19:R;A20:S;A29:S;A31:S;A33:R;A36:S | CHEMBL1697787 | 1 | 1 | 9,093 | [
"\n RDKit 3D\n\n 71 75 0 0 0 0 0 0 0 0999 V2000\n -4.5648 1.3362 4.4516 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6206 1.1666 3.3236 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3858 1.3889 3.3027 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2506 1.4065 2.2050 O ... |
CHEMBL1697787::en0_A7:S;A16:R;A19:R;A20:S;A29:S;A31:S;A33:R;A36:S | CHEMBL1697787 | 0 | 1 | 9,094 | [
"\n RDKit 3D\n\n 71 75 0 0 0 0 0 0 0 0999 V2000\n -4.8823 -4.6928 -0.6063 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6530 -3.5147 0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2984 -2.8318 0.9580 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5355 -2.6689 -0.5125 O ... |
CHEMBL1697783::en3_A1:S;A3:R;A4:S;A5:R;A8:R;A10:R;A13:R;A37:S | CHEMBL1697783 | 3 | 10 | 9,095 | [
"\n RDKit 3D\n\n 94 97 0 0 0 0 0 0 0 0999 V2000\n -5.4040 -1.0734 2.8490 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8176 -0.5790 1.6804 C 0 0 1 0 0 0 0 0 0 0 0 0\n -5.4624 -1.0110 0.4677 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0459 -0.3887 -0.8846 C ... |
CHEMBL1697787::en3_A7:R;A16:S;A19:R;A20:S;A29:S;A31:S;A33:R;A36:S | CHEMBL1697787 | 3 | 1 | 9,105 | [
"\n RDKit 3D\n\n 71 75 0 0 0 0 0 0 0 0999 V2000\n -4.3652 5.4774 -0.7351 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3702 3.8800 -0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3080 3.6088 0.4198 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0837 3.4147 -0.2472 O ... |
CHEMBL1697787::en4_A7:S;A16:R;A19:S;A20:S;A29:S;A31:S;A33:R;A36:S | CHEMBL1697787 | 4 | 1 | 9,106 | [
"\n RDKit 3D\n\n 71 75 0 0 0 0 0 0 0 0999 V2000\n -4.3506 -4.0295 2.5885 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1682 -3.1864 1.6162 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3818 -3.1375 0.4456 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6600 -1.8282 2.1153 O ... |
CHEMBL1697829::en0_A9:R;A27:R | CHEMBL1697829 | 0 | 2 | 9,107 | [
"\n RDKit 3D\n\n 40 43 0 0 0 0 0 0 0 0999 V2000\n 4.3960 0.2783 -1.1232 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9409 -0.2454 0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7141 -0.6659 1.1829 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1357 -1.0453 0.8111 N ... |
CHEMBL1697829::en2_A9:R;A27:S | CHEMBL1697829 | 2 | 2 | 9,109 | [
"\n RDKit 3D\n\n 40 43 0 0 0 0 0 0 0 0999 V2000\n -4.1209 1.4256 -2.5291 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2051 0.9060 -1.2760 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5584 1.2350 -0.6074 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7286 0.1364 0.3118 N ... |
CHEMBL1697829::en1_A9:S;A27:R | CHEMBL1697829 | 1 | 3 | 9,111 | [
"\n RDKit 3D\n\n 40 43 0 0 0 0 0 0 0 0999 V2000\n 2.7180 -1.3899 -2.6817 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9281 -1.8646 -1.4102 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1524 -2.4730 -0.8893 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7995 -1.9369 0.2935 N ... |
CHEMBL1697792::en4_A9:R;A12:R;A13:S;A23:R;A26:S | CHEMBL1697792 | 4 | 2 | 9,114 | [
"\n RDKit 3D\n\n 64 67 0 0 0 0 0 0 0 0999 V2000\n 8.4637 1.6822 -1.8871 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9023 1.4270 -0.4053 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7552 0.6705 -0.3798 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1748 0.5812 0.9912 C ... |
CHEMBL1697788::en0_A8:S;A14:R;A17:R;A18:S;A27:S;A29:S;A31:R;A34:S | CHEMBL1697788 | 0 | 2 | 9,116 | [
"\n RDKit 3D\n\n 73 76 0 0 0 0 0 0 0 0999 V2000\n 4.9488 3.8798 1.9055 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3451 2.4262 2.5203 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3258 1.5825 1.4354 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7741 1.6777 0.3092 O ... |
CHEMBL1697742::en2_A2:S;A4:R;A6:R;A8:S;A12:R;A14:S;A17:R;A19:S;A22:S;A24:S;A26:S;A28:S;A30:R;A32:S | CHEMBL1697742 | 2 | 4 | 9,118 | [
"\n RDKit 3D\n\n 66 67 0 0 0 0 0 0 0 0999 V2000\n 6.4992 0.8729 3.7142 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9230 1.6418 3.5516 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6234 1.8254 2.8347 C 0 0 1 0 0 0 0 0 0 0 0 0\n 4.5001 3.0494 2.2623 O ... |
CHEMBL1697792::en0_A9:R;A12:R;A13:R;A23:R;A26:S | CHEMBL1697792 | 0 | 4 | 9,122 | [
"\n RDKit 3D\n\n 64 67 0 0 0 0 0 0 0 0999 V2000\n 8.7691 0.7986 -0.3848 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3754 0.5793 0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9061 -0.6286 0.3040 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4737 -0.7590 0.4709 C ... |
CHEMBL1697792::en2_A9:R;A12:S;A13:R;A23:R;A26:S | CHEMBL1697792 | 2 | 3 | 9,126 | [
"\n RDKit 3D\n\n 64 67 0 0 0 0 0 0 0 0999 V2000\n 6.1628 -2.9375 0.5400 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7771 -2.7427 0.6617 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5741 -1.0366 0.3959 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1304 -0.1848 1.5400 C ... |
CHEMBL1697829::en3_A9:S;A27:S | CHEMBL1697829 | 3 | 3 | 9,129 | [
"\n RDKit 3D\n\n 40 43 0 0 0 0 0 0 0 0999 V2000\n -3.8494 1.6309 -0.1863 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6468 0.3156 0.3502 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7533 -0.4989 0.3391 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9001 0.0764 -0.0527 N ... |
CHEMBL1697792::en3_A9:S;A12:S;A13:R;A23:R;A26:S | CHEMBL1697792 | 3 | 4 | 9,132 | [
"\n RDKit 3D\n\n 64 67 0 0 0 0 0 0 0 0999 V2000\n 7.9483 -1.0692 -0.2229 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2806 0.0479 -0.2718 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9997 0.0705 -1.0385 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3706 1.3427 -1.3797 C ... |
CHEMBL1697794::en2_A13:R;A16:S;A17:R;A27:R;A30:S | CHEMBL1697794 | 2 | 8 | 9,136 | [
"\n RDKit 3D\n\n 76 79 0 0 0 0 0 0 0 0999 V2000\n 9.4952 2.6540 -2.4297 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8143 1.7316 -1.2267 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9472 0.8503 -1.8184 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2905 0.0009 -0.7584 C ... |
CHEMBL1697742::en0_A2:S;A4:S;A6:R;A8:S;A12:R;A14:S;A17:R;A19:R;A22:R;A24:S;A26:S;A28:S;A30:S;A32:R | CHEMBL1697742 | 0 | 4 | 9,144 | [
"\n RDKit 3D\n\n 66 67 0 0 0 0 0 0 0 0999 V2000\n 4.3130 -1.2927 -2.3323 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3542 -1.6620 -1.5229 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4281 -0.4097 -1.1892 C 0 0 1 0 0 0 0 0 0 0 0 0\n 6.4842 0.6037 -2.1203 O ... |
CHEMBL1697788::en2_A8:S;A14:S;A17:R;A18:S;A27:S;A29:S;A31:R;A34:S | CHEMBL1697788 | 2 | 1 | 9,148 | [
"\n RDKit 3D\n\n 73 76 0 0 0 0 0 0 0 0999 V2000\n 5.3352 2.0309 -4.3485 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1053 1.2456 -3.7553 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1661 1.0600 -2.3347 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2417 0.7887 -1.6909 O ... |
CHEMBL1697783::en4_A1:R;A3:S;A4:R;A5:R;A8:R;A10:R;A13:R;A37:S | CHEMBL1697783 | 4 | 10 | 9,149 | [
"\n RDKit 3D\n\n 94 97 0 0 0 0 0 0 0 0999 V2000\n -7.1250 3.3875 0.7183 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0243 1.7049 1.1876 C 0 0 2 0 0 0 0 0 0 0 0 0\n -5.5559 1.3833 1.2101 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0940 0.7611 -0.1481 C ... |
CHEMBL1697788::en3_A8:R;A14:S;A17:R;A18:S;A27:S;A29:S;A31:R;A34:S | CHEMBL1697788 | 3 | 1 | 9,159 | [
"\n RDKit 3D\n\n 73 76 0 0 0 0 0 0 0 0999 V2000\n -6.9248 2.6778 0.5436 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4222 2.0309 -0.7453 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5842 0.9485 -0.7599 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2645 0.2713 -1.7592 O ... |
CHEMBL1697794::en0_A13:R;A16:R;A17:R;A27:R;A30:S | CHEMBL1697794 | 0 | 4 | 9,160 | [
"\n RDKit 3D\n\n 76 79 0 0 0 0 0 0 0 0999 V2000\n 7.9126 3.0228 -0.3505 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1408 1.9835 -0.8093 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7276 0.9600 -1.5897 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7126 -0.3658 -0.7689 C ... |
CHEMBL1697783::en0_A1:R;A3:S;A4:S;A5:R;A8:R;A10:R;A13:R;A37:S | CHEMBL1697783 | 0 | 13 | 9,164 | [
"\n RDKit 3D\n\n 94 97 0 0 0 0 0 0 0 0999 V2000\n -8.0754 1.4936 2.5887 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2987 0.3707 1.6967 C 0 0 2 0 0 0 0 0 0 0 0 0\n -5.7556 0.8994 1.6121 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1095 0.4629 0.2407 C ... |
CHEMBL1697742::en4_A2:R;A4:S;A6:S;A8:R;A12:R;A14:R;A17:R;A19:R;A22:S;A24:S;A26:S;A28:S;A30:R;A32:S | CHEMBL1697742 | 4 | 6 | 9,177 | [
"\n RDKit 3D\n\n 66 67 0 0 0 0 0 0 0 0999 V2000\n -9.1171 -0.4092 -1.3342 O 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3152 0.2006 -0.7028 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7899 0.2403 -0.6611 C 0 0 2 0 0 0 0 0 0 0 0 0\n -6.3503 -0.9977 -1.3069 O ... |
CHEMBL1697783::en2_A1:R;A3:R;A4:S;A5:R;A8:R;A10:R;A13:R;A37:S | CHEMBL1697783 | 2 | 14 | 9,183 | [
"\n RDKit 3D\n\n 94 97 0 0 0 0 0 0 0 0999 V2000\n -4.6536 1.3238 2.0115 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9691 0.6712 1.6884 C 0 0 2 0 0 0 0 0 0 0 0 0\n -6.1051 -0.6335 1.7476 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5274 -1.4710 0.5234 C ... |
CHEMBL1697742::en1_A2:R;A4:S;A6:R;A8:R;A12:S;A14:R;A17:S;A19:S;A22:R;A24:R;A26:S;A28:S;A30:R;A32:S | CHEMBL1697742 | 1 | 4 | 9,197 | [
"\n RDKit 3D\n\n 66 67 0 0 0 0 0 0 0 0999 V2000\n 8.7248 -1.3464 0.0874 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0949 -1.4975 -0.7705 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7165 0.0430 -1.3891 C 0 0 2 0 0 0 0 0 0 0 0 0\n 8.3057 1.0658 -0.6370 O ... |
CHEMBL1697792::en1_A9:S;A12:R;A13:R;A23:R;A26:S | CHEMBL1697792 | 1 | 3 | 9,201 | [
"\n RDKit 3D\n\n 64 67 0 0 0 0 0 0 0 0999 V2000\n 7.9294 -0.5529 -1.6832 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1681 -0.1859 -0.4455 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8733 -0.7174 -0.3165 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1679 -0.3743 0.9324 C ... |
CHEMBL1697794::en3_A13:S;A16:S;A17:R;A27:R;A30:S | CHEMBL1697794 | 3 | 8 | 9,204 | [
"\n RDKit 3D\n\n 76 79 0 0 0 0 0 0 0 0999 V2000\n 9.1250 -1.5451 -2.8509 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6475 -1.9105 -1.3412 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3820 -0.3470 -0.6863 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0110 -0.5026 0.7660 C ... |
CHEMBL1697794::en1_A13:S;A16:R;A17:R;A27:R;A30:S | CHEMBL1697794 | 1 | 8 | 9,212 | [
"\n RDKit 3D\n\n 76 79 0 0 0 0 0 0 0 0999 V2000\n 8.9512 1.2433 -2.5216 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6827 0.1218 -1.2586 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3870 0.7110 -0.5790 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2434 0.3400 -1.4191 C ... |
CHEMBL1697796::en3_A1:R;A4:S;A5:S;A14:R;A16:S;A19:S | CHEMBL1697796 | 3 | 2 | 9,220 | [
"\n RDKit 3D\n\n 64 68 0 0 0 0 0 0 0 0999 V2000\n 0.0927 -1.4355 -2.5158 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2388 -1.3304 -0.9108 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.2408 0.3988 -0.6915 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0212 1.0155 -1.0403 C ... |
CHEMBL1697787::en2_A7:S;A16:S;A19:R;A20:S;A29:S;A31:S;A33:R;A36:S | CHEMBL1697787 | 2 | 2 | 9,222 | [
"\n RDKit 3D\n\n 71 75 0 0 0 0 0 0 0 0999 V2000\n -6.1322 1.3966 1.0586 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4061 1.6645 -0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9517 2.0714 -1.1592 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9767 2.0500 0.0577 O ... |
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