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 |
|---|---|---|---|---|---|
CHEMBL2009312::en2_A3:S;A12:S;A27:S;A29:R | CHEMBL2009312 | 2 | 1 | 12,134 | [
"\n RDKit 3D\n\n 52 55 0 0 0 0 0 0 0 0999 V2000\n -2.5940 -2.9447 -0.7766 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0985 -1.8646 -0.3276 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4952 -1.7934 -0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3265 -1.0590 0.8089 C ... |
CHEMBL1989587::en4_A7:R;A13:R;A15:S;A16:S;A30:S;A32:S;A34:R;A37:R | CHEMBL1989587 | 4 | 1 | 12,135 | [
"\n RDKit 3D\n\n 77 81 0 0 0 0 0 0 0 0999 V2000\n -5.3486 3.2374 -1.2857 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8051 1.8078 -0.5145 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7705 1.4358 -0.8458 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9100 1.6324 0.5067 O ... |
CHEMBL1950289::en2_A1:R;A4:S;A23:S | CHEMBL1950289 | 2 | 2 | 12,136 | [
"\n RDKit 3D\n\n 55 59 0 0 0 0 0 0 0 0999 V2000\n -6.5415 -0.5197 2.3876 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4800 -0.6783 1.0772 C 0 0 2 0 0 0 0 0 0 0 0 0\n -5.6594 -1.6879 0.5925 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8761 -1.4616 -0.7399 C ... |
CHEMBL2016757::en0_A2:S;A14:R;A17:R;A19:S | CHEMBL2016757 | 0 | 1 | 12,138 | [
"\n RDKit 3D\n\n 34 36 0 0 0 0 0 0 0 0999 V2000\n -1.1659 0.9030 -2.5802 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9796 0.1929 -1.4602 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7824 -0.2201 -0.1536 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.7424 -0.6553 -0.0341 C ... |
CHEMBL1956820::en2_A8:R;A10:S;A14:S;A15:R;A28:S;A36:S | CHEMBL1956820 | 2 | 7 | 12,139 | [
"\n RDKit 3D\n\n121128 0 0 0 0 0 0 0 0999 V2000\n 4.7012 5.1753 3.9078 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5184 4.2476 3.0554 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9059 3.5253 2.3153 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6158 3.2087 2.3980 C ... |
CHEMBL2016757::en1_A2:R;A14:R;A17:R;A19:S | CHEMBL2016757 | 1 | 1 | 12,146 | [
"\n RDKit 3D\n\n 34 36 0 0 0 0 0 0 0 0999 V2000\n -0.5932 -2.8088 -1.9324 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5336 -2.0118 -1.2650 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6646 -0.5014 -0.6131 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.7276 0.1751 -0.5231 C ... |
CHEMBL2016757::en2_A2:S;A14:S;A17:R;A19:S | CHEMBL2016757 | 2 | 1 | 12,147 | [
"\n RDKit 3D\n\n 34 36 0 0 0 0 0 0 0 0999 V2000\n -1.4489 -3.3551 1.5654 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0770 -2.5654 1.1692 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7318 -1.0694 0.5359 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.8185 -0.8453 0.6453 C ... |
CHEMBL2016757::en3_A2:R;A14:S;A17:R;A19:S | CHEMBL2016757 | 3 | 1 | 12,148 | [
"\n RDKit 3D\n\n 34 36 0 0 0 0 0 0 0 0999 V2000\n -1.2217 0.1697 2.8235 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9599 0.1051 1.8058 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7040 0.5227 0.3701 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.8621 0.5941 0.1743 C ... |
CHEMBL2008915::en1_A3:R;A25:R;A39:R;A42:R;A44:R | CHEMBL2008915 | 1 | 4 | 12,149 | [
"\n RDKit 3D\n\n 83 87 0 0 0 0 0 0 0 0999 V2000\n -2.8854 3.4977 -0.1458 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6489 2.4397 1.1124 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8879 3.3093 2.1728 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1242 1.2580 0.8078 C ... |
CHEMBL2008915::en3_A3:R;A25:S;A39:R;A42:R;A44:R | CHEMBL2008915 | 3 | 4 | 12,153 | [
"\n RDKit 3D\n\n 83 87 0 0 0 0 0 0 0 0999 V2000\n -1.2612 -1.9488 -2.0974 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1104 -2.6990 -0.6509 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8746 -3.6853 -0.5065 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0944 -1.5391 0.4145 C ... |
CHEMBL2008915::en0_A3:S;A25:R;A39:R;A42:R;A44:R | CHEMBL2008915 | 0 | 5 | 12,157 | [
"\n RDKit 3D\n\n 83 87 0 0 0 0 0 0 0 0999 V2000\n -2.2709 0.6977 -2.6086 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8710 1.6479 -1.6835 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0709 2.8543 -2.4144 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2254 1.5678 -0.3567 C ... |
CHEMBL2016757::en4_A2:S;A14:R;A17:S;A19:S | CHEMBL2016757 | 4 | 1 | 12,162 | [
"\n RDKit 3D\n\n 34 36 0 0 0 0 0 0 0 0999 V2000\n -0.9730 0.0477 2.7099 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7216 -0.2342 1.6865 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6884 -0.0437 0.2187 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.7010 0.3702 -0.3520 C ... |
CHEMBL2008915::en2_A3:S;A25:S;A39:R;A42:R;A44:R | CHEMBL2008915 | 2 | 3 | 12,163 | [
"\n RDKit 3D\n\n 83 87 0 0 0 0 0 0 0 0999 V2000\n -1.7439 3.5641 -1.2796 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8474 2.9958 0.2102 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6071 4.3053 1.1220 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2949 1.8518 0.6151 C ... |
CHEMBL2008915::en4_A3:S;A25:R;A39:S;A42:R;A44:R | CHEMBL2008915 | 4 | 4 | 12,166 | [
"\n RDKit 3D\n\n 83 87 0 0 0 0 0 0 0 0999 V2000\n -1.8761 0.8831 -4.0631 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1054 1.9149 -3.2612 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0551 3.2853 -4.1329 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4448 2.2764 -1.9304 C ... |
CHEMBL1950576::en3_A2:S;A3:R;A5:R;A6:S;A8:R;A9:S;A11:R;A13:R;A18:S;A20:R;A26:R;A28:S;A33:R;A36:S;A38:S | CHEMBL1950576 | 3 | 4 | 12,170 | [
"\n RDKit 3D\n\n 81 83 0 0 0 0 0 0 0 0999 V2000\n -1.7605 1.3942 3.3367 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4616 0.0278 3.0930 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1358 -0.3521 1.8027 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.3300 0.5646 0.6304 C ... |
CHEMBL1950576::en0_A2:S;A3:R;A5:S;A6:R;A8:R;A9:S;A11:S;A13:R;A18:S;A20:S;A26:S;A28:R;A33:S;A36:S;A38:S | CHEMBL1950576 | 0 | 7 | 12,174 | [
"\n RDKit 3D\n\n 81 83 0 0 0 0 0 0 0 0999 V2000\n -5.9684 0.4171 -0.3963 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9059 0.0444 -1.3509 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5689 0.8596 -1.1930 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.5235 -0.0851 -0.4199 C ... |
CHEMBL1989587::en2_A7:R;A13:S;A15:R;A16:S;A30:S;A32:S;A34:R;A37:R | CHEMBL1989587 | 2 | 1 | 12,181 | [
"\n RDKit 3D\n\n 77 81 0 0 0 0 0 0 0 0999 V2000\n -6.6624 4.2384 -0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0161 2.6485 -0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4810 1.8995 0.4990 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7563 2.7796 -0.7250 O ... |
CHEMBL1950576::en4_A2:R;A3:R;A5:R;A6:S;A8:S;A9:S;A11:R;A13:S;A18:S;A20:S;A26:R;A28:S;A33:S;A36:R;A38:S | CHEMBL1950576 | 4 | 4 | 12,182 | [
"\n RDKit 3D\n\n 81 83 0 0 0 0 0 0 0 0999 V2000\n -2.2186 -2.8999 -2.3666 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7558 -2.0856 -1.4324 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0260 -1.6454 -0.1848 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.3366 -0.3109 0.3950 C ... |
CHEMBL1989587::en1_A7:S;A13:R;A15:R;A16:S;A30:S;A32:S;A34:R;A37:R | CHEMBL1989587 | 1 | 1 | 12,186 | [
"\n RDKit 3D\n\n 77 81 0 0 0 0 0 0 0 0999 V2000\n 5.4635 2.0444 1.4438 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4317 1.0508 2.1520 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3681 1.6946 2.4138 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9260 -0.0338 2.3673 O ... |
CHEMBL1989587::en3_A7:S;A13:S;A15:R;A16:S;A30:S;A32:S;A34:R;A37:R | CHEMBL1989587 | 3 | 1 | 12,187 | [
"\n RDKit 3D\n\n 77 81 0 0 0 0 0 0 0 0999 V2000\n 5.4944 4.0128 1.3399 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5626 2.7152 1.5150 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4782 3.0316 1.9464 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1839 1.7430 1.0299 O ... |
CHEMBL1989587::en0_A7:R;A13:R;A15:R;A16:S;A30:S;A32:S;A34:R;A37:R | CHEMBL1989587 | 0 | 1 | 12,188 | [
"\n RDKit 3D\n\n 77 81 0 0 0 0 0 0 0 0999 V2000\n -5.9984 1.5241 3.9116 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7548 1.1344 2.5351 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5490 0.8819 1.7916 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4444 1.7633 2.1097 O ... |
CHEMBL1950289::en0_A1:S;A4:S;A23:R | CHEMBL1950289 | 0 | 2 | 12,189 | [
"\n RDKit 3D\n\n 55 59 0 0 0 0 0 0 0 0999 V2000\n 8.0635 -0.2199 -1.4651 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7588 -0.3464 -1.1524 C 0 0 2 0 0 0 0 0 0 0 0 0\n 6.4457 0.5502 0.1821 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1912 0.0313 0.7448 C ... |
CHEMBL2012520::en0_A22:S | CHEMBL2012520 | 0 | 14 | 12,191 | [
"\n RDKit 3D\n\n 71 75 0 0 0 0 0 0 0 0999 V2000\n -0.1680 4.8452 -1.4852 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7164 3.3681 -1.1084 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5666 3.7805 0.1653 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7782 3.2907 -2.3282 C ... |
CHEMBL2018096::en0_A2:S;A4:R;A22:R;A24:S;A26:S | CHEMBL2018096 | 0 | 2 | 12,205 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n -5.7183 3.0679 -0.0642 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5879 2.1214 -0.5205 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3557 0.9876 0.1942 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.9843 0.4805 -0.1231 O ... |
CHEMBL2018096::en2_A2:S;A4:S;A22:R;A24:S;A26:S | CHEMBL2018096 | 2 | 1 | 12,207 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n -6.2572 0.0892 1.7622 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9127 -0.6933 2.0160 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8853 -0.1625 0.9023 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.5657 1.1918 0.8701 O ... |
CHEMBL2016681::en0_A8:S;A11:S | CHEMBL2016681 | 0 | 2 | 12,208 | [
"\n RDKit 3D\n\n 51 52 0 0 0 0 0 0 0 0999 V2000\n -6.9222 0.7461 -0.3221 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6586 -0.3288 0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8900 -0.9289 1.4084 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0299 -0.9767 -1.0012 C ... |
CHEMBL2018096::en1_A2:R;A4:R;A22:R;A24:S;A26:S | CHEMBL2018096 | 1 | 3 | 12,210 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n -6.2037 -0.8835 1.6649 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2846 0.0477 1.6356 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0848 -0.0442 0.7024 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.1235 -0.9528 1.3688 O ... |
CHEMBL2016681::en1_A8:R;A11:R | CHEMBL2016681 | 1 | 1 | 12,213 | [
"\n RDKit 3D\n\n 51 52 0 0 0 0 0 0 0 0999 V2000\n -6.7203 -1.2488 0.2457 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5276 -0.5099 -0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7633 1.1476 0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0586 -0.5063 -1.5705 C ... |
CHEMBL2018096::en3_A2:R;A4:S;A22:R;A24:S;A26:S | CHEMBL2018096 | 3 | 4 | 12,214 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n -3.8222 3.4578 1.5137 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7541 2.2787 1.4536 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0801 1.4731 0.3729 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.8653 0.6159 0.1662 O ... |
CHEMBL2023705::en0_A4:R;A5:R;A12:S;A20:R | CHEMBL2023705 | 0 | 4 | 12,218 | [
"\n RDKit 3D\n\n 45 46 0 0 0 0 0 0 0 0999 V2000\n 3.1543 1.0290 0.6252 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6569 0.0310 -0.4973 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7676 0.9571 -1.2991 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2656 -0.0256 -1.5859 S ... |
CHEMBL2023705::en2_A4:R;A5:S;A12:S;A20:R | CHEMBL2023705 | 2 | 2 | 12,222 | [
"\n RDKit 3D\n\n 45 46 0 0 0 0 0 0 0 0999 V2000\n -6.1318 0.1915 -2.0224 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7931 -0.2881 -1.1061 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7050 -1.5232 -0.6605 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1740 0.2516 -2.1614 S ... |
CHEMBL2023705::en1_A4:S;A5:R;A12:S;A20:R | CHEMBL2023705 | 1 | 3 | 12,224 | [
"\n RDKit 3D\n\n 45 46 0 0 0 0 0 0 0 0999 V2000\n -6.2382 -1.5110 0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9169 -1.0143 -0.2546 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9650 -0.6538 -1.7743 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3013 -1.8516 0.1660 S ... |
CHEMBL2018096::en4_A2:S;A4:R;A22:S;A24:S;A26:S | CHEMBL2018096 | 4 | 2 | 12,227 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n -5.9206 -2.4483 -0.7521 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6717 -2.0001 -0.1641 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2445 -0.5839 -1.0461 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.8125 -0.2595 -0.8474 O ... |
CHEMBL2016761::en4_A2:S;A14:R;A17:R;A21:R;A29:R;A31:S | CHEMBL2016761 | 4 | 3 | 12,229 | [
"\n RDKit 3D\n\n 49 51 0 0 0 0 0 0 0 0999 V2000\n -2.1575 -2.8239 -0.8270 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9855 -1.9800 -0.2626 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8192 -0.4625 0.3781 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.1070 0.0316 0.6924 C ... |
CHEMBL2016761::en0_A2:S;A14:R;A17:S;A21:R;A29:R;A31:S | CHEMBL2016761 | 0 | 4 | 12,232 | [
"\n RDKit 3D\n\n 49 51 0 0 0 0 0 0 0 0999 V2000\n -3.0203 -3.5969 -1.3767 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6058 -2.7655 -0.8973 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1603 -1.2545 -0.3725 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.2015 -0.3272 -0.6100 C ... |
CHEMBL2012520::en1_A22:R | CHEMBL2012520 | 1 | 12 | 12,236 | [
"\n RDKit 3D\n\n 71 75 0 0 0 0 0 0 0 0999 V2000\n -0.3409 0.2715 -0.2105 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0000 0.9134 -1.3589 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8221 0.2923 -2.3724 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9054 2.3888 -1.0107 C ... |
CHEMBL2016761::en3_A2:R;A14:S;A17:S;A21:R;A29:R;A31:S | CHEMBL2016761 | 3 | 3 | 12,248 | [
"\n RDKit 3D\n\n 49 51 0 0 0 0 0 0 0 0999 V2000\n -3.0214 -3.5914 2.3524 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7905 -3.0070 1.6363 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5326 -1.8301 0.5612 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.5396 -0.8381 0.5816 C ... |
CHEMBL2024212::en2_A3:R;A5:R;A30:S | CHEMBL2024212 | 2 | 4 | 12,251 | [
"\n RDKit 3D\n\n 68 71 0 0 0 0 0 0 0 0999 V2000\n -3.4200 -3.5058 0.4544 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0088 -2.3423 0.4494 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9926 -1.4542 1.6816 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4686 -0.0427 1.5014 C ... |
CHEMBL2023705::en4_A4:R;A5:R;A12:R;A20:R | CHEMBL2023705 | 4 | 6 | 12,255 | [
"\n RDKit 3D\n\n 45 46 0 0 0 0 0 0 0 0999 V2000\n -3.4677 -2.3512 -1.5357 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8287 -1.3515 -0.6771 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8248 -1.3679 0.8213 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9436 -0.8761 -1.2054 S ... |
CHEMBL2016761::en2_A2:S;A14:S;A17:S;A21:R;A29:R;A31:S | CHEMBL2016761 | 2 | 6 | 12,261 | [
"\n RDKit 3D\n\n 49 51 0 0 0 0 0 0 0 0999 V2000\n -2.7852 2.2398 2.6112 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1649 1.3249 2.0043 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4769 0.5890 1.1008 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.4738 -0.2236 0.4185 C ... |
CHEMBL1950576::en1_A2:R;A3:R;A5:S;A6:S;A8:R;A9:R;A11:S;A13:R;A18:S;A20:R;A26:R;A28:S;A33:R;A36:S;A38:R | CHEMBL1950576 | 1 | 4 | 12,267 | [
"\n RDKit 3D\n\n 81 83 0 0 0 0 0 0 0 0999 V2000\n -4.5515 2.2838 3.6060 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6738 0.8573 2.9735 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6686 1.2231 1.5296 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.1829 1.0514 0.9012 C ... |
CHEMBL2016761::en1_A2:R;A14:R;A17:S;A21:R;A29:R;A31:S | CHEMBL2016761 | 1 | 3 | 12,271 | [
"\n RDKit 3D\n\n 49 51 0 0 0 0 0 0 0 0999 V2000\n -2.0692 3.9693 -1.0008 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7800 2.6735 -0.6571 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4849 1.4806 -0.3897 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.6516 0.6676 -0.6779 C ... |
CHEMBL1909065::en3_A2:R;A3:S;A6:R;A8:R;A15:R;A16:S;A18:R;A20:R;A23:R;A25:S;A28:R;A30:S;A32:S;A33:R;A35:S;A38:R;A41:S;A44:S;A46:S;A48:R;A51:R;A54:S;A60:S;A62:S | CHEMBL1909065 | 3 | 7 | 12,274 | [
"\n RDKit 3D\n\n144150 0 0 0 0 0 0 0 0999 V2000\n 6.7744 2.9581 3.2632 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6812 2.2427 2.0736 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3228 1.2075 1.8403 C 0 0 2 0 0 0 0 0 0 0 0 0\n 8.8873 1.3576 1.4287 C ... |
CHEMBL203567::en1_A12:S | CHEMBL203567 | 1 | 2 | 12,281 | [
"\n RDKit 3D\n\n 45 47 0 0 0 0 0 0 0 0999 V2000\n -3.2278 0.0946 -1.8941 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8746 -0.1805 -0.4662 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6151 -0.3075 0.1172 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3253 -0.5650 -0.6473 C ... |
CHEMBL2024212::en0_A3:R;A5:S;A30:S | CHEMBL2024212 | 0 | 4 | 12,283 | [
"\n RDKit 3D\n\n 68 71 0 0 0 0 0 0 0 0999 V2000\n -3.5334 -3.2654 1.2363 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1378 -2.2790 0.6536 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3294 -0.9064 1.4177 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7436 0.2930 0.6762 C ... |
CHEMBL2024212::en1_A3:S;A5:S;A30:S | CHEMBL2024212 | 1 | 4 | 12,287 | [
"\n RDKit 3D\n\n 68 71 0 0 0 0 0 0 0 0999 V2000\n -3.6986 3.5193 0.1854 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2260 2.5265 -0.8054 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7048 1.4315 -0.7954 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8611 0.4527 0.1367 C ... |
CHEMBL2024212::en3_A3:S;A5:R;A30:S | CHEMBL2024212 | 3 | 4 | 12,291 | [
"\n RDKit 3D\n\n 68 71 0 0 0 0 0 0 0 0999 V2000\n -5.4899 -1.0606 -1.6218 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8903 -2.0849 -0.4946 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4610 -1.9154 -0.4252 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7447 -0.6212 -0.0150 C ... |
CHEMBL203567::en0_A12:R | CHEMBL203567 | 0 | 1 | 12,295 | [
"\n RDKit 3D\n\n 45 47 0 0 0 0 0 0 0 0999 V2000\n -3.6296 0.1304 -1.9624 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1675 -0.1085 -0.5671 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8318 -0.0264 -0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6084 -0.2815 -0.9189 C ... |
CHEMBL203321::en2_A21:R;A26:R | CHEMBL203321 | 2 | 20 | 12,296 | [
"\n RDKit 3D\n\n 90 90 0 0 0 0 0 0 0 0999 V2000\n 12.4495 1.3576 1.9651 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4742 0.4552 1.2351 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0664 1.5250 0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3434 0.7279 -0.9985 C ... |
CHEMBL203665::en0_A4:S;A20:R;A23:S | CHEMBL203665 | 0 | 5 | 12,316 | [
"\n RDKit 3D\n\n 70 73 0 0 0 0 0 0 0 0999 V2000\n -0.1265 -3.7940 1.6871 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4645 -4.0963 2.0371 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7531 -4.3988 3.4467 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2923 -2.5728 1.8447 C ... |
CHEMBL20210::en0_A7:S;A9:S;A18:S;A22:R | CHEMBL20210 | 0 | 9 | 12,321 | [
"\n RDKit 3D\n\n 82 84 0 0 0 0 0 0 0 0999 V2000\n -3.0339 -3.7464 3.3099 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8836 -4.3037 1.9369 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5547 -2.9467 1.1259 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4878 -2.1660 0.8148 C ... |
CHEMBL20210::en2_A7:S;A9:R;A18:S;A22:R | CHEMBL20210 | 2 | 8 | 12,330 | [
"\n RDKit 3D\n\n 82 84 0 0 0 0 0 0 0 0999 V2000\n -8.3829 2.2489 1.2148 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0518 2.7061 1.9064 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8295 2.3597 1.3632 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3050 1.1833 1.9195 C ... |
CHEMBL2024212::en4_A3:R;A5:S;A30:R | CHEMBL2024212 | 4 | 4 | 12,338 | [
"\n RDKit 3D\n\n 68 71 0 0 0 0 0 0 0 0999 V2000\n -3.2330 3.8686 -0.3947 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8317 2.3676 0.1279 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2555 1.5976 -0.7730 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6929 0.1895 -0.3130 C ... |
CHEMBL203321::en1_A21:S;A26:S | CHEMBL203321 | 1 | 20 | 12,342 | [
"\n RDKit 3D\n\n 90 90 0 0 0 0 0 0 0 0999 V2000\n -9.5548 -4.9010 -2.5405 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.5675 -3.5927 -2.6489 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.5633 -2.6161 -1.3299 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.3712 -1.1545 -1.5346 C ... |
CHEMBL2023705::en3_A4:S;A5:S;A12:S;A20:R | CHEMBL2023705 | 3 | 4 | 12,362 | [
"\n RDKit 3D\n\n 45 46 0 0 0 0 0 0 0 0999 V2000\n -4.0858 -0.7888 1.8760 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5646 0.0001 0.9076 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0617 1.6155 1.2026 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5876 0.2713 0.8855 S ... |
CHEMBL20210::en1_A7:R;A9:S;A18:S;A22:R | CHEMBL20210 | 1 | 9 | 12,366 | [
"\n RDKit 3D\n\n 82 84 0 0 0 0 0 0 0 0999 V2000\n -3.6356 5.8484 -1.1606 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6527 4.6963 -1.4860 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2139 3.5528 -1.3555 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3005 2.9401 -0.1640 C ... |
CHEMBL1956820::en0_A8:R;A10:R;A14:S;A15:R;A28:S;A36:S | CHEMBL1956820 | 0 | 8 | 12,375 | [
"\n RDKit 3D\n\n121128 0 0 0 0 0 0 0 0999 V2000\n 4.0082 -1.7484 -6.3659 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7669 -1.3312 -5.1907 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0724 -0.6544 -4.1434 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7559 -0.7735 -4.0460 C ... |
CHEMBL1950649::en1_A5:S;A7:S;A19:S;A22:R;A31:R;A33:S | CHEMBL1950649 | 1 | 2 | 12,383 | [
"\n RDKit 3D\n\n 65 68 0 0 0 0 0 0 0 0999 V2000\n -8.8940 1.9190 2.0658 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.1106 0.4550 2.6564 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7022 0.6137 2.2039 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1997 -0.2390 1.2141 C ... |
CHEMBL1950649::en4_A5:R;A7:S;A19:R;A22:S;A31:R;A33:S | CHEMBL1950649 | 4 | 2 | 12,385 | [
"\n RDKit 3D\n\n 65 68 0 0 0 0 0 0 0 0999 V2000\n -2.6868 3.6904 -0.9339 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4872 2.0088 -1.1542 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3095 1.4526 -0.2848 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1855 0.6121 -0.7511 C ... |
CHEMBL20210::en4_A7:S;A9:S;A18:R;A22:R | CHEMBL20210 | 4 | 12 | 12,387 | [
"\n RDKit 3D\n\n 82 84 0 0 0 0 0 0 0 0999 V2000\n -7.1054 1.8988 2.7984 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8520 0.7909 3.2586 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9269 0.8564 2.1509 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8932 1.7551 2.0010 C ... |
CHEMBL1950649::en3_A5:S;A7:R;A19:S;A22:S;A31:R;A33:S | CHEMBL1950649 | 3 | 3 | 12,399 | [
"\n RDKit 3D\n\n 65 68 0 0 0 0 0 0 0 0999 V2000\n -9.6220 1.7467 0.7237 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.1738 1.4099 1.4999 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1996 0.9459 0.6269 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5492 -0.2589 0.9335 C ... |
CHEMBL1950649::en2_A5:R;A7:R;A19:S;A22:S;A31:R;A33:S | CHEMBL1950649 | 2 | 3 | 12,402 | [
"\n RDKit 3D\n\n 65 68 0 0 0 0 0 0 0 0999 V2000\n -9.3976 -1.7417 -2.2794 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.8050 -1.7354 -2.3082 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1397 -1.4512 -1.0223 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2657 -0.4758 -0.6474 C ... |
CHEMBL2041933::en0_A19:R | CHEMBL2041933 | 0 | 2 | 12,405 | [
"\n RDKit 3D\n\n 44 46 0 0 0 0 0 0 0 0999 V2000\n 2.2899 4.0825 2.6768 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6598 2.7009 2.1723 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7782 2.3731 2.3167 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7467 2.3853 1.4293 N ... |
CHEMBL2041933::en1_A19:S | CHEMBL2041933 | 1 | 1 | 12,407 | [
"\n RDKit 3D\n\n 44 46 0 0 0 0 0 0 0 0999 V2000\n 0.9123 2.6958 4.4453 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6960 1.8073 3.6067 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9274 1.7788 3.7706 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0753 1.5983 2.5408 N ... |
CHEMBL2023898::en2_A5:S;A12:S;A29:S;A36:R | CHEMBL2023898 | 2 | 6 | 12,408 | [
"\n RDKit 3D\n\n104109 0 0 0 0 0 0 0 0999 V2000\n 13.1393 2.6408 -1.8529 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8498 1.0753 -1.7693 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.7206 0.9667 -1.1422 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1095 1.7218 -0.5513 O ... |
CHEMBL2042273::en1_A4:R | CHEMBL2042273 | 1 | 1 | 12,414 | [
"\n RDKit 3D\n\n 43 45 0 0 0 0 0 0 0 0999 V2000\n -3.5465 3.0697 -2.1436 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0338 2.2047 -0.8576 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2413 1.3141 -1.0525 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8426 0.8402 -2.1399 O ... |
CHEMBL1950649::en0_A5:R;A7:S;A19:S;A22:R;A31:R;A33:S | CHEMBL1950649 | 0 | 2 | 12,415 | [
"\n RDKit 3D\n\n 65 68 0 0 0 0 0 0 0 0999 V2000\n 9.6750 0.1722 1.0287 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0288 0.4176 -0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0547 -0.3405 -0.5178 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8301 -0.1957 -0.3373 C ... |
CHEMBL2023898::en0_A5:S;A12:R;A29:S;A36:R | CHEMBL2023898 | 0 | 7 | 12,417 | [
"\n RDKit 3D\n\n104109 0 0 0 0 0 0 0 0999 V2000\n -8.5868 3.0362 -3.0004 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.8948 2.2500 -1.6673 O 0 0 0 0 0 0 0 0 0 0 0 0\n -9.3763 1.2060 -1.7993 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.3972 0.6127 -2.8497 O ... |
CHEMBL2028665::en0_A7:S;A9:R;A31:R;A33:R;A35:S | CHEMBL2028665 | 0 | 5 | 12,424 | [
"\n RDKit 3D\n\n 75 77 0 0 0 0 0 0 0 0999 V2000\n 0.4848 4.7203 2.5455 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4078 3.3140 3.0435 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4291 2.5057 2.0404 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1864 2.7174 0.9206 C ... |
CHEMBL203665::en4_A4:S;A20:R;A23:R | CHEMBL203665 | 4 | 4 | 12,429 | [
"\n RDKit 3D\n\n 70 73 0 0 0 0 0 0 0 0999 V2000\n 3.0453 -4.7698 0.5673 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2927 -3.7081 -0.1793 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7838 -3.0518 -0.1904 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4772 -2.4368 0.3564 C ... |
CHEMBL203665::en2_A4:S;A20:S;A23:S | CHEMBL203665 | 2 | 6 | 12,433 | [
"\n RDKit 3D\n\n 70 73 0 0 0 0 0 0 0 0999 V2000\n -4.9712 -3.9807 -0.9402 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0658 -3.0088 -1.3781 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9571 -2.8731 -2.9067 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5344 -2.8077 -0.8001 C ... |
CHEMBL203665::en1_A4:R;A20:R;A23:S | CHEMBL203665 | 1 | 6 | 12,439 | [
"\n RDKit 3D\n\n 70 73 0 0 0 0 0 0 0 0999 V2000\n 2.9102 0.4288 -5.1087 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6949 0.7799 -4.4275 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2432 2.1796 -5.2712 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9877 1.4029 -2.9786 C ... |
CHEMBL204656::en0_A25:S | CHEMBL204656 | 0 | 2 | 12,445 | [
"\n RDKit 3D\n\n 54 56 0 0 0 0 0 0 0 0999 V2000\n 1.5203 1.3001 -3.0272 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1124 0.0219 -2.1805 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3874 -0.3183 -1.2076 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2491 0.1467 -0.8019 C ... |
CHEMBL2042273::en0_A4:S | CHEMBL2042273 | 0 | 1 | 12,447 | [
"\n RDKit 3D\n\n 43 45 0 0 0 0 0 0 0 0999 V2000\n -3.6043 -3.7246 0.4217 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2929 -2.5451 0.7985 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9723 -2.0031 1.0177 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9984 -2.8421 1.1001 O ... |
CHEMBL204656::en1_A25:R | CHEMBL204656 | 1 | 2 | 12,448 | [
"\n RDKit 3D\n\n 54 56 0 0 0 0 0 0 0 0999 V2000\n 1.9219 -2.4838 -1.1766 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3496 -1.3190 -1.1461 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4813 -0.1630 -0.7549 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2309 -0.4706 -0.5006 C ... |
CHEMBL2028665::en1_A7:R;A9:R;A31:R;A33:R;A35:S | CHEMBL2028665 | 1 | 4 | 12,450 | [
"\n RDKit 3D\n\n 75 77 0 0 0 0 0 0 0 0999 V2000\n 7.3583 1.3492 2.6512 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5247 1.2020 3.9660 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2876 1.9894 3.6096 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4924 1.1251 3.0603 C ... |
CHEMBL2043437::en0_A4:S;A18:R | CHEMBL2043437 | 0 | 3 | 12,454 | [
"\n RDKit 3D\n\n 50 53 0 0 0 0 0 0 0 0999 V2000\n 2.4161 2.0627 1.5341 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9530 2.0128 0.3046 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6431 2.8266 0.3040 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3729 1.8593 0.8080 C ... |
CHEMBL2028665::en3_A7:R;A9:S;A31:R;A33:R;A35:S | CHEMBL2028665 | 3 | 4 | 12,457 | [
"\n RDKit 3D\n\n 75 77 0 0 0 0 0 0 0 0999 V2000\n 7.2517 3.2199 2.4017 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0631 3.0245 1.0102 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7127 2.9776 0.7251 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4168 1.6704 0.7344 C ... |
CHEMBL203665::en3_A4:R;A20:S;A23:S | CHEMBL203665 | 3 | 7 | 12,461 | [
"\n RDKit 3D\n\n 70 73 0 0 0 0 0 0 0 0999 V2000\n -3.7513 -3.5650 -0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6771 -4.3201 -0.9894 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3196 -4.4302 -0.3172 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4030 -3.2754 -2.2615 C ... |
CHEMBL2028665::en2_A7:S;A9:S;A31:R;A33:R;A35:S | CHEMBL2028665 | 2 | 5 | 12,468 | [
"\n RDKit 3D\n\n 75 77 0 0 0 0 0 0 0 0999 V2000\n 8.9226 1.4571 -0.9500 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1014 0.8863 0.3149 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7757 1.4976 0.0677 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1358 0.6339 -0.6781 C ... |
CHEMBL2043437::en1_A4:R;A18:R | CHEMBL2043437 | 1 | 3 | 12,473 | [
"\n RDKit 3D\n\n 50 53 0 0 0 0 0 0 0 0999 V2000\n -1.5201 -2.2543 -0.9501 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0142 -1.2621 -0.1341 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2715 -1.1132 1.2785 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6179 0.0700 2.0188 C ... |
CHEMBL2023898::en3_A5:R;A12:S;A29:S;A36:R | CHEMBL2023898 | 3 | 8 | 12,476 | [
"\n RDKit 3D\n\n104109 0 0 0 0 0 0 0 0999 V2000\n -10.3625 3.4611 -0.1888 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.4986 2.1173 0.7207 O 0 0 0 0 0 0 0 0 0 0 0 0\n -10.6600 1.1885 0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.5849 1.0884 -1.1777 O ... |
CHEMBL2051955::en0_A1:R | CHEMBL2051955 | 0 | 3 | 12,484 | [
"\n RDKit 3D\n\n 33 34 0 0 0 0 0 0 0 0999 V2000\n -3.2042 1.7520 0.2153 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8914 0.3805 -0.6401 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.1886 0.0005 -1.1111 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7840 -0.8429 -0.0266 C ... |
CHEMBL2051955::en1_A1:S | CHEMBL2051955 | 1 | 2 | 12,487 | [
"\n RDKit 3D\n\n 33 34 0 0 0 0 0 0 0 0999 V2000\n -3.0992 -0.4359 -1.8409 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7824 0.4907 -0.7190 C 0 0 1 0 0 0 0 0 0 0 0 0\n -4.0917 1.3003 -0.2586 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7509 0.3330 0.6652 C ... |
CHEMBL2037511::en1_A2:R;A4:R;A8:R;A21:S | CHEMBL2037511 | 1 | 2 | 12,489 | [
"\n RDKit 3D\n\n 76 80 0 0 0 0 0 0 0 0999 V2000\n -0.7518 -3.5587 2.0074 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9656 -3.3000 0.6887 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2578 -2.3363 0.0451 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.4026 -3.3892 -0.3880 C ... |
CHEMBL203321::en0_A21:R;A26:S | CHEMBL203321 | 0 | 20 | 12,491 | [
"\n RDKit 3D\n\n 90 90 0 0 0 0 0 0 0 0999 V2000\n -9.2659 5.2727 0.5412 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.8178 3.7411 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.7850 2.8637 0.3758 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.5731 1.5705 -0.5056 C ... |
CHEMBL2043437::en2_A4:S;A18:S | CHEMBL2043437 | 2 | 3 | 12,511 | [
"\n RDKit 3D\n\n 50 53 0 0 0 0 0 0 0 0999 V2000\n -3.0364 3.0224 0.9119 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2405 1.6943 1.5802 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0285 2.2881 2.3427 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3557 2.1107 1.5462 C ... |
CHEMBL2037511::en0_A2:S;A4:R;A8:R;A21:S | CHEMBL2037511 | 0 | 4 | 12,514 | [
"\n RDKit 3D\n\n 76 80 0 0 0 0 0 0 0 0999 V2000\n -0.0552 3.5161 -2.5976 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6186 2.4476 -1.3891 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2933 2.5263 -0.1843 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.4271 3.8088 0.5532 C ... |
CHEMBL2037511::en4_A2:S;A4:R;A8:S;A21:S | CHEMBL2037511 | 4 | 3 | 12,518 | [
"\n RDKit 3D\n\n 76 80 0 0 0 0 0 0 0 0999 V2000\n -1.7045 -2.1080 4.0598 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3065 -1.9817 3.4563 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2278 -2.2652 2.0118 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.2104 -3.7906 1.9387 C ... |
CHEMBL2037511::en2_A2:S;A4:S;A8:R;A21:S | CHEMBL2037511 | 2 | 4 | 12,521 | [
"\n RDKit 3D\n\n 76 80 0 0 0 0 0 0 0 0999 V2000\n 0.6608 3.5970 3.3536 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8219 2.3393 2.3645 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3651 3.0580 1.0039 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.9985 3.5070 1.0769 C ... |
CHEMBL2043437::en3_A4:R;A18:S | CHEMBL2043437 | 3 | 3 | 12,525 | [
"\n RDKit 3D\n\n 50 53 0 0 0 0 0 0 0 0999 V2000\n -2.4158 1.8640 -1.1655 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5458 0.4539 -1.2088 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0265 0.5520 -2.5965 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2870 -0.8516 -2.8525 C ... |
CHEMBL1909065::en1_A2:S;A3:R;A6:S;A8:R;A15:S;A16:R;A18:R;A20:R;A23:R;A25:S;A28:R;A30:R;A32:R;A33:S;A35:R;A38:R;A41:S;A44:S;A46:S;A48:S;A51:S;A54:S;A60:R;A62:S | CHEMBL1909065 | 1 | 6 | 12,528 | [
"\n RDKit 3D\n\n144150 0 0 0 0 0 0 0 0999 V2000\n 3.5044 -2.1093 0.6485 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7698 -1.7020 0.2843 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5263 -0.8050 1.2724 C 0 0 1 0 0 0 0 0 0 0 0 0\n 6.6881 -1.8064 1.8307 C ... |
CHEMBL2051959::en1_A5:R | CHEMBL2051959 | 1 | 6 | 12,534 | [
"\n RDKit 3D\n\n 45 46 0 0 0 0 0 0 0 0999 V2000\n 6.0968 2.9015 -0.1409 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7683 2.4785 -0.5371 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2556 1.5409 0.1055 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5627 0.6961 -0.6141 C ... |
CHEMBL2023898::en4_A5:S;A12:R;A29:R;A36:R | CHEMBL2023898 | 4 | 9 | 12,540 | [
"\n RDKit 3D\n\n104109 0 0 0 0 0 0 0 0999 V2000\n -11.2375 2.9950 2.3400 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.1011 2.2875 1.6334 O 0 0 0 0 0 0 0 0 0 0 0 0\n -10.3897 1.6261 0.6710 C 0 0 0 0 0 0 0 0 0 0 0 0\n -11.4324 1.2338 0.4085 O ... |
CHEMBL1975551::en3_A4:R;A7:S;A9:R;A15:S;A20:R;A23:S;A28:S;A29:S;A39:S;A42:R;A46:S;A48:R | CHEMBL1975551 | 3 | 5 | 12,549 | [
"\n RDKit 3D\n\n127133 0 0 0 0 0 0 0 0999 V2000\n -2.6232 2.7234 -5.0661 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7356 2.3471 -3.7011 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6495 3.0799 -3.4663 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2575 1.6973 -2.8635 O ... |
CHEMBL2028665::en4_A7:S;A9:R;A31:S;A33:R;A35:S | CHEMBL2028665 | 4 | 6 | 12,554 | [
"\n RDKit 3D\n\n 75 77 0 0 0 0 0 0 0 0999 V2000\n 7.7273 1.7871 0.8211 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4382 0.1333 1.1549 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1693 0.2229 1.7349 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2193 0.2497 0.8996 C ... |
CHEMBL2051970::en1_A1:R | CHEMBL2051970 | 1 | 4 | 12,560 | [
"\n RDKit 3D\n\n 49 49 0 0 0 0 0 0 0 0999 V2000\n 0.7459 1.8845 1.0694 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0718 0.6922 0.3011 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.8085 -0.4515 0.2974 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4490 -0.4512 -0.6404 S ... |
CHEMBL2051970::en0_A1:S | CHEMBL2051970 | 0 | 4 | 12,564 | [
"\n RDKit 3D\n\n 49 49 0 0 0 0 0 0 0 0999 V2000\n -0.9699 -2.6216 -2.1691 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0848 -2.0108 -1.0403 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.2559 -2.4763 -0.7114 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2620 -1.5921 0.5557 S ... |
CHEMBL203321::en3_A21:S;A26:R | CHEMBL203321 | 3 | 17 | 12,568 | [
"\n RDKit 3D\n\n 90 90 0 0 0 0 0 0 0 0999 V2000\n 10.1102 3.7906 2.3168 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4664 2.8111 1.3370 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4247 2.0459 0.6201 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7998 1.0737 -0.3605 C ... |
CHEMBL2048028::en1_A10:R | CHEMBL2048028 | 1 | 7 | 12,585 | [
"\n RDKit 3D\n\n 65 69 0 0 0 0 0 0 0 0999 V2000\n 7.7667 3.2338 -0.3510 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0924 1.3902 -0.9685 S 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1996 1.4672 -2.0869 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5996 1.3753 -1.2540 O ... |
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