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 |
|---|---|---|---|---|---|
CHEMBL1254990::en0_A1:R;A6:S;A9:R;A10:R;A11:R;A14:S;A16:R;A20:S;A22:R;A25:R | CHEMBL1254990 | 0 | 1 | 5,172 | [
"\n RDKit 3D\n\n 65 68 0 0 0 0 0 0 0 0999 V2000\n -5.6025 1.5100 -0.3788 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4568 0.2114 -0.1549 C 0 0 2 0 0 0 0 0 0 0 0 0\n -5.0099 -0.7141 0.6749 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6245 -2.1240 0.1288 C ... |
CHEMBL1256686::en4_A9:S;A11:R;A14:R;A17:S;A18:S;A27:R;A30:S | CHEMBL1256686 | 4 | 3 | 5,173 | [
"\n RDKit 3D\n\n 75 79 0 0 0 0 0 0 0 0999 V2000\n 8.7851 2.7028 0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8293 1.7679 0.9321 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7687 1.4668 0.3279 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6523 1.5930 -1.0676 C ... |
CHEMBL1256815::en3_A6:R;A11:R | CHEMBL1256815 | 3 | 1 | 5,176 | [
"\n RDKit 3D\n\n 50 54 0 0 0 0 0 0 0 0999 V2000\n -0.0136 3.0191 -0.1484 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3662 1.7210 0.1177 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6865 0.5815 0.3537 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3008 -0.2699 0.8145 C ... |
CHEMBL1257070::en4_A13:S;A19:R;A20:S;A21:S | CHEMBL1257070 | 4 | 3 | 5,177 | [
"\n RDKit 3D\n\n 46 49 0 0 0 0 0 0 0 0999 V2000\n 2.0760 -3.2083 -0.3635 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5311 -2.9319 0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5871 -3.6349 0.0823 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8100 -3.0148 0.3790 C ... |
CHEMBL1256686::en2_A9:S;A11:S;A14:S;A17:S;A18:S;A27:R;A30:S | CHEMBL1256686 | 2 | 3 | 5,180 | [
"\n RDKit 3D\n\n 75 79 0 0 0 0 0 0 0 0999 V2000\n 8.9107 1.5584 0.8545 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6013 1.6858 1.0382 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6434 1.2811 0.3577 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0268 0.2221 -0.5789 C ... |
CHEMBL126::en1_A5:S | CHEMBL126 | 1 | 2 | 5,183 | [
"\n RDKit 3D\n\n 44 46 0 0 0 0 0 0 0 0999 V2000\n 7.6420 -0.4553 -0.5750 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4524 -0.4681 -1.2579 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4926 -0.0171 -2.4871 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4420 -0.4873 -0.5811 N ... |
CHEMBL1256734::en3_A4:S;A5:S;A9:S;A23:R | CHEMBL1256734 | 3 | 2 | 5,185 | [
"\n RDKit 3D\n\n 45 47 0 0 0 0 0 0 0 0999 V2000\n 2.5539 2.5451 0.6424 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7242 0.8593 0.4531 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6406 0.3664 1.4653 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1316 0.2907 0.5691 S ... |
CHEMBL1241348::en2_A2:S;A4:S;A8:S;A10:S;A40:R | CHEMBL1241348 | 2 | 7 | 5,187 | [
"\n RDKit 3D\n\n106111 0 0 0 0 0 0 0 0999 V2000\n -3.0477 5.2273 1.0553 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6874 4.9937 1.5079 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5223 5.2811 0.5578 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.6255 4.9818 -0.9074 C ... |
CHEMBL1256686::en0_A9:S;A11:R;A14:S;A17:S;A18:S;A27:R;A30:S | CHEMBL1256686 | 0 | 3 | 5,194 | [
"\n RDKit 3D\n\n 75 79 0 0 0 0 0 0 0 0999 V2000\n 9.4192 -1.2115 -1.0618 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4785 -0.9040 -0.0905 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2538 -0.3704 -0.4719 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9334 -0.5471 -1.8250 C ... |
CHEMBL1259::en3_achiral | CHEMBL1259 | 3 | 1 | 5,197 | [
"\n RDKit 3D\n\n 96100 0 0 0 0 0 0 0 0999 V2000\n 1.7741 6.2006 -1.9759 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9224 4.7834 -1.1812 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9832 4.0698 -1.4344 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0296 4.1798 -2.3412 C ... |
CHEMBL1256686::en3_A9:R;A11:S;A14:S;A17:S;A18:S;A27:R;A30:S | CHEMBL1256686 | 3 | 3 | 5,198 | [
"\n RDKit 3D\n\n 75 79 0 0 0 0 0 0 0 0999 V2000\n 7.6813 2.0094 0.4415 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7280 1.0579 -0.0986 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6843 0.7307 0.5219 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5783 0.9211 1.9007 C ... |
CHEMBL1257070::en0_A13:S;A19:R;A20:R;A21:S | CHEMBL1257070 | 0 | 2 | 5,201 | [
"\n RDKit 3D\n\n 46 49 0 0 0 0 0 0 0 0999 V2000\n 3.5594 -2.9809 -0.8316 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9493 -1.8952 -0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6263 -1.6940 1.1460 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8776 -0.4501 1.5430 C ... |
CHEMBL126::en0_A5:R | CHEMBL126 | 0 | 2 | 5,203 | [
"\n RDKit 3D\n\n 44 46 0 0 0 0 0 0 0 0999 V2000\n 7.8792 0.5508 -0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7641 -0.5116 0.3337 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5890 -0.8827 1.3419 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0353 -0.4469 -0.7562 N ... |
CHEMBL1257070::en3_A13:R;A19:S;A20:R;A21:S | CHEMBL1257070 | 3 | 2 | 5,205 | [
"\n RDKit 3D\n\n 46 49 0 0 0 0 0 0 0 0999 V2000\n 4.4074 -2.3340 -0.6257 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4577 -1.4422 0.4783 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0587 -1.4283 1.7065 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9761 -0.3374 2.4320 C ... |
CHEMBL127071::en1_A9:R | CHEMBL127071 | 1 | 1 | 5,207 | [
"\n RDKit 3D\n\n 30 31 0 0 0 0 0 0 0 0999 V2000\n 2.1257 -2.7820 -0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5572 -1.5271 0.1037 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8326 -0.9642 0.3323 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2320 0.2867 0.3839 C ... |
CHEMBL1241348::en0_A2:S;A4:R;A8:S;A10:S;A40:R | CHEMBL1241348 | 0 | 10 | 5,208 | [
"\n RDKit 3D\n\n106111 0 0 0 0 0 0 0 0999 V2000\n -5.6018 1.8927 -4.8097 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4446 1.4948 -3.9582 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3924 1.6775 -2.4876 C 0 0 2 0 0 0 0 0 0 0 0 0\n -5.4349 2.0531 -1.6123 C ... |
CHEMBL1258006::en0_A3:S;A10:S | CHEMBL1258006 | 0 | 2 | 5,218 | [
"\n RDKit 3D\n\n 50 54 0 0 0 0 0 0 0 0999 V2000\n 0.6671 2.1863 -2.1684 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1514 1.0781 -1.3606 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4606 0.1864 -1.0830 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8382 0.0117 -1.4753 C ... |
CHEMBL1241348::en3_A2:R;A4:S;A8:S;A10:S;A40:R | CHEMBL1241348 | 3 | 9 | 5,220 | [
"\n RDKit 3D\n\n106111 0 0 0 0 0 0 0 0999 V2000\n -1.8123 7.1024 -1.5455 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4881 5.6094 -1.3526 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2846 5.0727 -0.0981 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.8794 5.3784 1.1826 C ... |
CHEMBL1257070::en1_A13:R;A19:R;A20:R;A21:S | CHEMBL1257070 | 1 | 4 | 5,229 | [
"\n RDKit 3D\n\n 46 49 0 0 0 0 0 0 0 0999 V2000\n 3.3461 -3.2676 -0.5517 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2531 -2.9343 0.9209 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1901 -3.5984 1.9654 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1173 -2.9168 3.0988 C ... |
CHEMBL1269025::en2_A10:R;A12:S;A20:S | CHEMBL1269025 | 2 | 4 | 5,233 | [
"\n RDKit 3D\n\n 67 70 0 0 0 0 0 0 0 0999 V2000\n -6.3621 -3.6189 0.7282 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4748 -2.5669 1.5391 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0051 -2.3854 2.9146 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4034 -2.6220 3.0734 C ... |
CHEMBL127071::en0_A9:S | CHEMBL127071 | 0 | 1 | 5,237 | [
"\n RDKit 3D\n\n 30 31 0 0 0 0 0 0 0 0999 V2000\n 2.3531 1.8910 1.0834 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6919 0.6100 0.1896 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9739 0.3505 0.1410 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3485 -0.6386 -0.7343 C ... |
CHEMBL126648::en1_A25:S | CHEMBL126648 | 1 | 5 | 5,238 | [
"\n RDKit 3D\n\n 64 67 0 0 0 0 0 0 0 0999 V2000\n -1.8294 1.3728 -2.8382 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8358 1.2448 -1.5431 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9334 1.4713 -0.0984 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6060 0.1299 0.4885 N ... |
CHEMBL1270156::en0_A18:S | CHEMBL1270156 | 0 | 2 | 5,243 | [
"\n RDKit 3D\n\n 66 69 0 0 0 0 0 0 0 0999 V2000\n 1.8184 -1.9304 -1.7618 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1719 -1.1617 -0.8898 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7205 0.2175 -0.3546 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2205 0.5829 -0.5196 C ... |
CHEMBL1257070::en2_A13:S;A19:S;A20:R;A21:S | CHEMBL1257070 | 2 | 4 | 5,245 | [
"\n RDKit 3D\n\n 46 49 0 0 0 0 0 0 0 0999 V2000\n 4.7160 0.8540 -0.2977 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4631 -0.7315 0.1912 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1187 -1.5551 -0.4554 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7409 -2.7492 0.0793 C ... |
CHEMBL1269258::en1_A17:S | CHEMBL1269258 | 1 | 7 | 5,249 | [
"\n RDKit 3D\n\n 79 85 0 0 0 0 0 0 0 0999 V2000\n 5.5445 1.7171 -1.9944 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6567 0.3434 -1.9624 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4011 -0.7628 -2.2098 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9525 0.4853 -0.7572 N ... |
CHEMBL1270156::en1_A18:R | CHEMBL1270156 | 1 | 5 | 5,256 | [
"\n RDKit 3D\n\n 66 69 0 0 0 0 0 0 0 0999 V2000\n 1.3448 3.5229 0.8006 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0544 2.2329 0.0555 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6063 2.0500 -1.1379 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8227 2.7401 -1.8227 C ... |
CHEMBL1258006::en1_A3:R;A10:S | CHEMBL1258006 | 1 | 5 | 5,261 | [
"\n RDKit 3D\n\n 50 54 0 0 0 0 0 0 0 0999 V2000\n 1.3242 0.7775 2.4449 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6209 0.0495 1.4744 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7466 -0.4957 0.8125 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4668 -0.8566 1.3322 C ... |
CHEMBL1269025::en3_A10:S;A12:S;A20:S | CHEMBL1269025 | 3 | 4 | 5,266 | [
"\n RDKit 3D\n\n 67 70 0 0 0 0 0 0 0 0999 V2000\n -7.8177 -2.2953 0.9385 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5938 -2.1008 0.2386 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8814 -0.8286 -0.7075 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6927 -0.7554 -1.7645 C ... |
CHEMBL1272::en0_A10:R | CHEMBL1272 | 0 | 4 | 5,270 | [
"\n RDKit 3D\n\n 69 71 0 0 0 0 0 0 0 0999 V2000\n 6.5986 0.1530 2.5939 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7652 -1.2359 2.4540 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5264 -1.2221 1.0749 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6980 -0.5144 0.4128 C ... |
CHEMBL1269025::en1_A10:S;A12:R;A20:S | CHEMBL1269025 | 1 | 5 | 5,274 | [
"\n RDKit 3D\n\n 67 70 0 0 0 0 0 0 0 0999 V2000\n -6.2860 -3.7344 0.2800 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8294 -3.5714 0.0922 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3577 -3.8091 -1.2153 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7487 -3.7667 -1.3111 C ... |
CHEMBL1272::en1_A10:S | CHEMBL1272 | 1 | 4 | 5,279 | [
"\n RDKit 3D\n\n 69 71 0 0 0 0 0 0 0 0999 V2000\n 3.3705 2.8412 1.4007 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6188 2.0188 2.2731 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4731 1.4159 1.4599 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1978 0.1240 1.1597 C ... |
CHEMBL1254990::en2_A1:R;A6:R;A9:R;A10:R;A11:R;A14:S;A16:R;A20:S;A22:R;A25:R | CHEMBL1254990 | 2 | 1 | 5,283 | [
"\n RDKit 3D\n\n 65 68 0 0 0 0 0 0 0 0999 V2000\n 3.6108 -1.2284 1.8887 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9477 -0.5504 0.7659 C 0 0 2 0 0 0 0 0 0 0 0 0\n 4.9676 0.7739 1.1293 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8592 1.2294 -0.0438 C ... |
CHEMBL1276308::en2_A3:S;A7:S;A8:S;A19:S;A30:S | CHEMBL1276308 | 2 | 1 | 5,284 | [
"\n RDKit 3D\n\n 67 71 0 0 0 0 0 0 0 0999 V2000\n -0.5970 -4.9305 -1.4803 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4596 -4.2476 -0.7326 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1888 -3.2582 -0.2219 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0926 -2.4456 0.4339 C ... |
CHEMBL1257073::en1_A6:S;A7:S;A10:R;A11:R;A13:S;A14:S | CHEMBL1257073 | 1 | 2 | 5,285 | [
"\n RDKit 3D\n\n 42 46 0 0 0 0 0 0 0 0999 V2000\n 0.7904 0.6073 -1.3265 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5590 -0.0133 -0.3178 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0417 -0.4220 0.7634 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2540 -0.4504 0.8761 N ... |
CHEMBL1257073::en0_A6:R;A7:S;A10:R;A11:R;A13:S;A14:S | CHEMBL1257073 | 0 | 3 | 5,287 | [
"\n RDKit 3D\n\n 42 46 0 0 0 0 0 0 0 0999 V2000\n 1.3134 -1.3535 1.6985 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6438 -0.7568 0.9284 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6894 0.1360 0.2494 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5482 -0.1584 0.5598 N ... |
CHEMBL126648::en0_A25:R | CHEMBL126648 | 0 | 8 | 5,290 | [
"\n RDKit 3D\n\n 64 67 0 0 0 0 0 0 0 0999 V2000\n -2.1761 -5.3062 -1.1886 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2732 -4.3301 -1.2305 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4698 -2.6798 -1.3384 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8142 -1.9898 -0.2245 N ... |
CHEMBL1276308::en1_A3:R;A7:R;A8:S;A19:S;A30:S | CHEMBL1276308 | 1 | 1 | 5,298 | [
"\n RDKit 3D\n\n 67 71 0 0 0 0 0 0 0 0999 V2000\n 6.3827 -2.7759 -2.1096 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1334 -2.8608 -1.4648 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0588 -2.5057 -1.0223 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7884 -2.4922 -0.4838 C ... |
CHEMBL1272307::en0_A11:R | CHEMBL1272307 | 0 | 9 | 5,299 | [
"\n RDKit 3D\n\n 58 62 0 0 0 0 0 0 0 0999 V2000\n -6.2463 -1.1402 -3.1942 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1953 -0.8622 -2.0716 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8960 -0.5652 -2.2496 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1620 -0.1142 -1.1643 C ... |
CHEMBL1257073::en2_A6:R;A7:R;A10:S;A11:R;A13:S;A14:S | CHEMBL1257073 | 2 | 3 | 5,308 | [
"\n RDKit 3D\n\n 42 46 0 0 0 0 0 0 0 0999 V2000\n 0.7299 1.1784 0.5030 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3364 -0.0637 0.3022 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6497 -0.9712 -0.0087 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6441 -0.9600 -0.0876 N ... |
CHEMBL1272307::en1_A11:S | CHEMBL1272307 | 1 | 10 | 5,311 | [
"\n RDKit 3D\n\n 58 62 0 0 0 0 0 0 0 0999 V2000\n -5.9904 3.5529 -0.9954 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1498 2.1055 -0.6441 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8487 2.1984 -0.7691 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3259 0.9038 -0.5026 C ... |
CHEMBL1269025::en4_A10:R;A12:R;A20:R | CHEMBL1269025 | 4 | 4 | 5,321 | [
"\n RDKit 3D\n\n 67 70 0 0 0 0 0 0 0 0999 V2000\n -6.4087 -3.3884 -2.3821 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4093 -2.8372 -1.4425 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4049 -1.1948 -1.7313 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6512 -0.4605 -0.5973 C ... |
CHEMBL1259059::en1_A6:R;A9:S;A13:S;A15:S;A24:R;A27:R | CHEMBL1259059 | 1 | 4 | 5,325 | [
"\n RDKit 3D\n\n 65 67 0 0 0 0 0 0 0 0999 V2000\n -6.8502 -3.2848 0.2135 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2474 -3.5833 0.4276 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6863 -4.6690 -0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5644 -2.3048 -0.3273 O ... |
CHEMBL127::en3_A1:R;A3:S;A13:S;A16:S;A23:R;A25:S | CHEMBL127 | 3 | 2 | 5,329 | [
"\n RDKit 3D\n\n 51 53 0 0 0 0 0 0 0 0999 V2000\n -5.4628 -1.7325 -2.6321 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5412 -0.6309 -1.7400 C 0 0 1 0 0 0 0 0 0 0 0 0\n -6.8354 -0.2576 -1.3014 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4782 -0.3775 -0.5391 C ... |
CHEMBL1259059::en0_A6:S;A9:S;A13:S;A15:S;A24:R;A27:R | CHEMBL1259059 | 0 | 6 | 5,331 | [
"\n RDKit 3D\n\n 65 67 0 0 0 0 0 0 0 0999 V2000\n -7.0979 -1.4964 1.1120 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5027 -0.4342 0.5294 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5147 1.0024 1.4350 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0269 -0.5020 0.1287 O ... |
CHEMBL1276310::en0_A2:R;A6:R;A18:R;A26:R | CHEMBL1276310 | 0 | 3 | 5,337 | [
"\n RDKit 3D\n\n 45 47 0 0 0 0 0 0 0 0999 V2000\n -0.5719 -2.6789 -1.7540 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7596 -2.3933 -0.3431 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2260 -0.9176 -0.0664 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.2962 -0.8704 -0.0886 N ... |
CHEMBL1276310::en1_A2:S;A6:R;A18:R;A26:R | CHEMBL1276310 | 1 | 3 | 5,340 | [
"\n RDKit 3D\n\n 45 47 0 0 0 0 0 0 0 0999 V2000\n 0.8286 -3.4203 -1.0999 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3359 -3.1165 0.1967 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2344 -1.6523 0.0643 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.7360 -0.6325 -0.3391 N ... |
CHEMBL1276663::en0_A7:R;A28:R | CHEMBL1276663 | 0 | 4 | 5,343 | [
"\n RDKit 3D\n\n 52 56 0 0 0 0 0 0 0 0999 V2000\n 4.2394 2.2358 -3.2704 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0554 1.4037 -2.1320 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2823 0.7870 -1.4209 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8577 0.1169 -0.4241 C ... |
CHEMBL1259059::en4_A6:S;A9:S;A13:R;A15:S;A24:R;A27:R | CHEMBL1259059 | 4 | 5 | 5,347 | [
"\n RDKit 3D\n\n 65 67 0 0 0 0 0 0 0 0999 V2000\n 5.1377 2.3245 3.8301 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4442 2.4350 2.4607 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9436 2.7087 2.0801 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9050 1.5628 1.7100 O ... |
CHEMBL127::en2_A1:S;A3:S;A13:S;A16:S;A23:R;A25:S | CHEMBL127 | 2 | 1 | 5,352 | [
"\n RDKit 3D\n\n 51 53 0 0 0 0 0 0 0 0999 V2000\n -6.1021 0.7159 -1.3810 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7937 0.5320 0.2339 C 0 0 2 0 0 0 0 0 0 0 0 0\n -5.6711 2.0590 0.7416 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4605 -0.1251 0.6493 C ... |
CHEMBL1269025::en0_A10:R;A12:R;A20:S | CHEMBL1269025 | 0 | 5 | 5,353 | [
"\n RDKit 3D\n\n 67 70 0 0 0 0 0 0 0 0999 V2000\n 5.4916 -4.6098 0.2098 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0428 -4.4985 1.6245 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6304 -4.5688 1.6959 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8506 -3.4747 2.2841 C ... |
CHEMBL1269258::en0_A17:R | CHEMBL1269258 | 0 | 6 | 5,358 | [
"\n RDKit 3D\n\n 79 85 0 0 0 0 0 0 0 0999 V2000\n 4.2103 2.2394 -2.1188 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1680 2.4737 -0.5548 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5890 4.0696 -0.4320 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5679 1.6520 0.2444 N ... |
CHEMBL1276663::en4_A7:R;A28:R | CHEMBL1276663 | 4 | 5 | 5,364 | [
"\n RDKit 3D\n\n 52 56 0 0 0 0 0 0 0 0999 V2000\n -7.6750 -1.8618 -1.6107 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1999 -2.1467 -1.2439 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6865 -0.7456 -0.8150 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3597 -0.6788 -0.5239 C ... |
CHEMBL1276342::en2_A2:R;A9:S;A32:R | CHEMBL1276342 | 2 | 3 | 5,369 | [
"\n RDKit 3D\n\n 54 56 0 0 0 0 0 0 0 0999 V2000\n 1.1850 -0.4161 -2.1745 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4915 -0.9880 -0.9435 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4867 0.1509 0.0879 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.8567 0.4972 0.5913 N ... |
CHEMBL1241348::en4_A2:S;A4:R;A8:R;A10:S;A40:R | CHEMBL1241348 | 4 | 8 | 5,372 | [
"\n RDKit 3D\n\n106111 0 0 0 0 0 0 0 0999 V2000\n -2.4627 -7.9840 -0.8116 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8785 -6.9598 -0.6243 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0992 -5.7884 0.4690 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.0295 -6.0181 1.5277 C ... |
CHEMBL1259059::en3_A6:R;A9:R;A13:S;A15:S;A24:R;A27:R | CHEMBL1259059 | 3 | 6 | 5,380 | [
"\n RDKit 3D\n\n 65 67 0 0 0 0 0 0 0 0999 V2000\n 6.6273 -2.8662 -0.2066 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7651 -1.8954 -0.3208 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1612 -0.4707 0.5341 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5544 -2.1586 0.0392 O ... |
CHEMBL1276310::en2_A2:R;A6:S;A18:R;A26:R | CHEMBL1276310 | 2 | 3 | 5,386 | [
"\n RDKit 3D\n\n 45 47 0 0 0 0 0 0 0 0999 V2000\n -0.6099 -2.8000 -1.6892 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5562 -1.5817 -1.6941 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1451 -0.6854 -0.5536 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.3397 -0.9020 -0.2815 N ... |
CHEMBL1286::en1_A2:S | CHEMBL1286 | 1 | 1 | 5,389 | [
"\n RDKit 3D\n\n 26 26 0 0 0 0 0 0 0 0999 V2000\n 1.7098 -1.7764 -0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7895 -0.5201 -0.4675 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8775 0.5458 0.3877 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.8003 1.9053 -0.2604 C ... |
CHEMBL1276342::en0_A2:R;A9:R;A32:R | CHEMBL1276342 | 0 | 4 | 5,390 | [
"\n RDKit 3D\n\n 54 56 0 0 0 0 0 0 0 0999 V2000\n 1.1373 -2.7975 -0.4976 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1717 -1.8390 0.4494 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9908 -0.4156 -0.1965 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.0627 -0.1604 -1.2063 N ... |
CHEMBL1276310::en3_A2:S;A6:S;A18:R;A26:R | CHEMBL1276310 | 3 | 3 | 5,394 | [
"\n RDKit 3D\n\n 45 47 0 0 0 0 0 0 0 0999 V2000\n 0.0099 3.0558 -2.5538 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0912 1.4552 -2.5362 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4462 1.0704 -1.3504 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.6239 1.1240 -0.3130 N ... |
CHEMBL1276663::en1_A7:S;A28:R | CHEMBL1276663 | 1 | 5 | 5,397 | [
"\n RDKit 3D\n\n 52 56 0 0 0 0 0 0 0 0999 V2000\n 7.7435 1.1675 2.0054 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9823 0.5752 1.0433 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7298 0.7169 1.4576 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8713 0.3927 0.6395 C ... |
CHEMBL1276663::en2_A7:R;A28:S | CHEMBL1276663 | 2 | 4 | 5,402 | [
"\n RDKit 3D\n\n 52 56 0 0 0 0 0 0 0 0999 V2000\n -6.2501 -1.5897 -2.0594 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2018 -0.6846 -1.0700 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9203 -0.1858 -0.5993 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7084 0.7209 0.2440 C ... |
CHEMBL1276342::en1_A2:S;A9:R;A32:R | CHEMBL1276342 | 1 | 4 | 5,406 | [
"\n RDKit 3D\n\n 54 56 0 0 0 0 0 0 0 0999 V2000\n -2.2873 -1.2122 -2.3911 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2876 -1.7509 -1.2543 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6709 -0.4644 -0.6138 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.5050 0.4847 -0.1158 N ... |
CHEMBL1279::en0_A2:R | CHEMBL1279 | 0 | 1 | 5,410 | [
"\n RDKit 3D\n\n 35 37 0 0 0 0 0 0 0 0999 V2000\n -4.3392 1.6600 -0.9136 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8749 0.0892 -1.0790 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6310 -0.1962 -0.4918 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.5016 -0.1738 1.0317 C ... |
CHEMBL1276342::en4_A2:R;A9:R;A32:S | CHEMBL1276342 | 4 | 7 | 5,411 | [
"\n RDKit 3D\n\n 54 56 0 0 0 0 0 0 0 0999 V2000\n -1.9218 2.0587 -2.4341 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0161 1.1053 -1.1481 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8382 0.7835 -0.5643 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.0733 0.3921 0.7778 N ... |
CHEMBL1286::en0_A2:R | CHEMBL1286 | 0 | 1 | 5,418 | [
"\n RDKit 3D\n\n 26 26 0 0 0 0 0 0 0 0999 V2000\n -2.2341 -1.9602 -0.2758 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1530 -0.6620 -0.4607 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0137 0.2853 0.2853 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.2023 1.7694 0.3837 C ... |
CHEMBL127::en0_A1:S;A3:R;A13:S;A16:S;A23:R;A25:S | CHEMBL127 | 0 | 2 | 5,419 | [
"\n RDKit 3D\n\n 51 53 0 0 0 0 0 0 0 0999 V2000\n 5.9543 -0.5728 -1.6754 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5287 -0.9936 -0.1467 C 0 0 2 0 0 0 0 0 0 0 0 0\n 4.6997 -1.8904 -0.0528 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9483 0.4291 0.3945 C ... |
CHEMBL1276308::en4_A3:S;A7:R;A8:R;A19:S;A30:S | CHEMBL1276308 | 4 | 1 | 5,421 | [
"\n RDKit 3D\n\n 67 71 0 0 0 0 0 0 0 0999 V2000\n -2.5516 5.5503 -0.3621 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9047 3.9790 -0.1631 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1945 3.0428 -0.0808 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6221 1.6438 -0.0042 C ... |
CHEMBL127::en1_A1:R;A3:R;A13:S;A16:S;A23:R;A25:S | CHEMBL127 | 1 | 1 | 5,422 | [
"\n RDKit 3D\n\n 51 53 0 0 0 0 0 0 0 0999 V2000\n -6.2660 0.9463 -1.5463 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8780 0.1604 -0.0593 C 0 0 1 0 0 0 0 0 0 0 0 0\n -7.0103 -0.1990 0.4957 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7609 -0.8041 -0.1800 C ... |
CHEMBL1279::en1_A2:S | CHEMBL1279 | 1 | 1 | 5,423 | [
"\n RDKit 3D\n\n 35 37 0 0 0 0 0 0 0 0999 V2000\n -4.0272 2.2012 -0.3970 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5865 1.1780 0.8451 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8008 0.1572 0.5451 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.3902 -0.8207 -0.5037 C ... |
CHEMBL1290::en0_A6:S | CHEMBL1290 | 0 | 4 | 5,424 | [
"\n RDKit 3D\n\n 50 51 0 0 0 0 0 0 0 0999 V2000\n 4.7379 -0.2485 0.8551 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3592 -0.2253 -0.4896 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6985 1.3599 -0.6145 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6815 -0.0730 -1.4241 C ... |
CHEMBL1277072::en1_A22:S | CHEMBL1277072 | 1 | 3 | 5,428 | [
"\n RDKit 3D\n\n 63 67 0 0 0 0 0 0 0 0999 V2000\n -2.1180 -1.1506 -3.0420 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1378 -0.9418 -1.5135 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2671 -0.6472 -0.7687 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4979 -1.0489 -1.1572 C ... |
CHEMBL1277001::en0_A8:R | CHEMBL1277001 | 0 | 4 | 5,431 | [
"\n RDKit 3D\n\n 59 60 0 0 0 0 0 0 0 0999 V2000\n -6.5260 2.0577 0.5870 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5164 2.0035 -0.4976 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1828 2.6853 -1.7653 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7330 0.5259 -0.8642 S ... |
CHEMBL1277072::en0_A22:R | CHEMBL1277072 | 0 | 3 | 5,435 | [
"\n RDKit 3D\n\n 63 67 0 0 0 0 0 0 0 0999 V2000\n 0.5491 -2.6136 0.1407 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2642 -1.4700 0.1646 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6220 -0.9932 -0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7348 -1.9293 -0.5500 C ... |
CHEMBL1276678::en2_A2:S;A11:R;A12:S;A30:S | CHEMBL1276678 | 2 | 7 | 5,438 | [
"\n RDKit 3D\n\n 77 79 0 0 0 0 0 0 0 0999 V2000\n -4.5452 3.2821 -0.4035 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7315 1.8413 -0.2158 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4631 1.5412 1.1100 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.5905 0.1935 0.9684 C ... |
CHEMBL1277001::en1_A8:S | CHEMBL1277001 | 1 | 4 | 5,445 | [
"\n RDKit 3D\n\n 59 60 0 0 0 0 0 0 0 0999 V2000\n 5.6895 -1.1881 1.6316 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6769 -2.2590 1.1748 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1546 -2.9755 0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5050 -0.9770 0.4776 S ... |
CHEMBL127::en4_A1:S;A3:R;A13:R;A16:S;A23:R;A25:S | CHEMBL127 | 4 | 2 | 5,449 | [
"\n RDKit 3D\n\n 51 53 0 0 0 0 0 0 0 0999 V2000\n -6.8195 -0.4673 -0.8659 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5514 -1.0466 0.1289 C 0 0 2 0 0 0 0 0 0 0 0 0\n -5.9364 -1.3649 1.3613 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5445 0.3634 0.3096 C ... |
CHEMBL1287935::en0_A2:S | CHEMBL1287935 | 0 | 2 | 5,451 | [
"\n RDKit 3D\n\n 56 59 0 0 0 0 0 0 0 0999 V2000\n -3.5668 -2.9648 -1.0753 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3830 -2.0591 0.0717 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3239 -0.4388 -0.5822 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.8900 0.5518 0.3663 N ... |
CHEMBL1277072::en3_A22:S | CHEMBL1277072 | 3 | 3 | 5,453 | [
"\n RDKit 3D\n\n 63 67 0 0 0 0 0 0 0 0999 V2000\n -1.9800 -2.5510 0.8226 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8731 -1.2893 0.6629 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9329 -0.2665 0.2853 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1857 -0.6734 0.0714 C ... |
CHEMBL1276342::en3_A2:S;A9:S;A32:R | CHEMBL1276342 | 3 | 7 | 5,456 | [
"\n RDKit 3D\n\n 54 56 0 0 0 0 0 0 0 0999 V2000\n -1.2102 2.8790 3.0829 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0635 2.2618 1.8291 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9232 1.1301 1.6213 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.8338 0.2693 2.2655 N ... |
CHEMBL1288810::en0_A2:R | CHEMBL1288810 | 0 | 1 | 5,463 | [
"\n RDKit 3D\n\n 37 38 0 0 0 0 0 0 0 0999 V2000\n -5.4508 -0.9934 0.7315 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3421 -0.4611 0.1795 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1873 -1.2351 -0.1679 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.6788 -1.9790 0.9651 O ... |
CHEMBL1288810::en1_A2:S | CHEMBL1288810 | 1 | 1 | 5,464 | [
"\n RDKit 3D\n\n 37 38 0 0 0 0 0 0 0 0999 V2000\n -4.8700 -1.7789 -1.0370 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3994 -1.1212 0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0700 0.4810 -0.4422 C 0 0 1 0 0 0 0 0 0 0 0 0\n -5.1196 1.2720 -0.2686 O ... |
CHEMBL1287935::en1_A2:R | CHEMBL1287935 | 1 | 2 | 5,465 | [
"\n RDKit 3D\n\n 56 59 0 0 0 0 0 0 0 0999 V2000\n 6.0090 -2.3698 0.4030 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6041 -2.6414 0.8040 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8565 -1.3126 0.0862 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.5247 -1.5514 0.2652 N ... |
CHEMBL1241348::en1_A2:R;A4:R;A8:S;A10:S;A40:R | CHEMBL1241348 | 1 | 9 | 5,467 | [
"\n RDKit 3D\n\n106111 0 0 0 0 0 0 0 0999 V2000\n 1.9250 5.6064 0.7693 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2718 5.1480 1.1883 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7765 4.2031 1.9538 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.9536 3.2212 2.6620 C ... |
CHEMBL1276663::en3_A7:S;A28:S | CHEMBL1276663 | 3 | 5 | 5,476 | [
"\n RDKit 3D\n\n 52 56 0 0 0 0 0 0 0 0999 V2000\n 5.0852 2.3016 -1.8146 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5821 0.9729 -0.9670 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5324 0.5110 -0.4857 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8179 -0.5773 0.2084 C ... |
CHEMBL130::en0_A3:R;A6:R | CHEMBL130 | 0 | 3 | 5,481 | [
"\n RDKit 3D\n\n 32 32 0 0 0 0 0 0 0 0999 V2000\n 2.5648 1.8009 0.8155 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1242 0.6269 0.3838 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4890 -0.2963 0.1309 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1504 -0.4441 0.3662 C ... |
CHEMBL1277072::en2_A22:R | CHEMBL1277072 | 2 | 6 | 5,484 | [
"\n RDKit 3D\n\n 63 67 0 0 0 0 0 0 0 0999 V2000\n 1.9037 0.0228 -1.6548 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9640 -0.0480 -0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1121 0.0548 0.7582 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5672 -0.2474 0.5228 C ... |
CHEMBL1276308::en0_A3:S;A7:R;A8:S;A19:S;A30:S | CHEMBL1276308 | 0 | 1 | 5,490 | [
"\n RDKit 3D\n\n 67 71 0 0 0 0 0 0 0 0999 V2000\n -2.4008 -5.2693 -1.4879 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7771 -4.2410 -0.7736 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1106 -2.9952 -0.2830 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4982 -1.8048 0.3365 C ... |
CHEMBL1290::en1_A6:R | CHEMBL1290 | 1 | 4 | 5,491 | [
"\n RDKit 3D\n\n 50 51 0 0 0 0 0 0 0 0999 V2000\n 5.2665 -0.6518 0.4349 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3681 0.2238 0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6528 1.7305 0.8589 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6878 0.6815 -1.4260 C ... |
CHEMBL129482::en0_A9:R;A18:R | CHEMBL129482 | 0 | 1 | 5,495 | [
"\n RDKit 3D\n\n 35 37 0 0 0 0 0 0 0 0999 V2000\n -4.3418 3.1738 -0.2464 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6101 1.8075 0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3183 0.9861 0.6428 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6267 -0.2669 0.9065 C ... |
CHEMBL129482::en1_A9:S;A18:R | CHEMBL129482 | 1 | 1 | 5,496 | [
"\n RDKit 3D\n\n 35 37 0 0 0 0 0 0 0 0999 V2000\n -5.0173 -2.5027 0.7862 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1286 -1.6408 0.6079 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5952 -0.2638 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6455 0.7384 -0.3075 C ... |
CHEMBL129482::en2_A9:R;A18:S | CHEMBL129482 | 2 | 1 | 5,497 | [
"\n RDKit 3D\n\n 35 37 0 0 0 0 0 0 0 0999 V2000\n -4.6486 -1.6645 -2.7976 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9049 -1.2303 -1.6864 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4618 -0.1767 -0.8046 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6410 0.3922 0.1959 C ... |
CHEMBL1276310::en4_A2:R;A6:R;A18:S;A26:R | CHEMBL1276310 | 4 | 3 | 5,498 | [
"\n RDKit 3D\n\n 45 47 0 0 0 0 0 0 0 0999 V2000\n 0.2311 0.2678 3.6087 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1678 -0.6842 2.6157 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1831 0.2183 1.4039 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.1951 0.6526 0.9654 N ... |
CHEMBL1303::en0_A11:R | CHEMBL1303 | 0 | 3 | 5,501 | [
"\n RDKit 3D\n\n 47 49 0 0 0 0 0 0 0 0999 V2000\n 0.4598 3.5474 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2855 2.6541 -1.0309 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6830 1.5228 -1.4055 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6871 0.5621 -0.2845 N ... |
CHEMBL1276308::en3_A3:R;A7:S;A8:S;A19:S;A30:S | CHEMBL1276308 | 3 | 1 | 5,504 | [
"\n RDKit 3D\n\n 67 71 0 0 0 0 0 0 0 0999 V2000\n 4.3305 5.3920 1.1224 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8164 4.1110 0.4815 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3683 3.3975 -0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8425 2.3058 -0.9125 C ... |
CHEMBL130::en3_A3:S;A6:S | CHEMBL130 | 3 | 2 | 5,505 | [
"\n RDKit 3D\n\n 32 32 0 0 0 0 0 0 0 0999 V2000\n -4.2366 0.0238 0.2803 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1839 0.5231 0.1863 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8857 0.3087 0.0965 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4329 -1.1157 0.2211 C ... |
CHEMBL1303::en1_A11:S | CHEMBL1303 | 1 | 3 | 5,507 | [
"\n RDKit 3D\n\n 47 49 0 0 0 0 0 0 0 0999 V2000\n 1.9028 -1.4129 3.1174 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6008 -1.5422 2.5955 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5942 -1.8488 1.1349 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5541 -0.8945 0.0806 N ... |
CHEMBL1259059::en2_A6:S;A9:R;A13:S;A15:S;A24:R;A27:R | CHEMBL1259059 | 2 | 7 | 5,510 | [
"\n RDKit 3D\n\n 65 67 0 0 0 0 0 0 0 0999 V2000\n 2.9488 -4.6442 0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7595 -3.5644 0.9694 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9812 -2.9362 1.8266 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5957 -2.3653 -0.0196 O ... |
CHEMBL130::en2_A3:R;A6:S | CHEMBL130 | 2 | 3 | 5,517 | [
"\n RDKit 3D\n\n 32 32 0 0 0 0 0 0 0 0999 V2000\n 1.5802 1.6866 0.7485 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7039 0.8021 -0.1404 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5801 -0.3121 -0.1744 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3766 -1.1340 1.0001 C ... |
CHEMBL130::en1_A3:S;A6:R | CHEMBL130 | 1 | 4 | 5,520 | [
"\n RDKit 3D\n\n 32 32 0 0 0 0 0 0 0 0999 V2000\n -3.3940 0.3986 1.9289 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5241 0.4590 0.8729 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6277 0.4947 -0.1380 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2348 -0.1205 0.0588 C ... |
CHEMBL129482::en3_A9:S;A18:S | CHEMBL129482 | 3 | 1 | 5,524 | [
"\n RDKit 3D\n\n 35 37 0 0 0 0 0 0 0 0999 V2000\n -4.4086 2.2287 -1.3784 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4738 1.1429 -0.6910 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3310 1.2195 0.6502 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3792 0.2422 1.1834 C ... |
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