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 |
|---|---|---|---|---|---|
CHEMBL1908892::en1_A1:S | CHEMBL1908892 | 1 | 1 | 11,487 | [
"\n RDKit 3D\n\n 30 30 0 0 0 0 0 0 0 0999 V2000\n -4.5567 -1.3176 -0.5971 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2024 -0.9851 -0.0391 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.2599 -0.1909 -1.1126 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8528 0.2042 -0.5588 C ... |
CHEMBL1908394::en0_A1:S | CHEMBL1908394 | 0 | 7 | 11,488 | [
"\n RDKit 3D\n\n 66 70 0 0 0 0 0 0 0 0999 V2000\n -6.8745 -0.8905 -1.2501 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3323 -0.6302 -1.2599 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.5224 -1.5929 -1.1049 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0837 -1.5231 -1.1834 C ... |
CHEMBL1908365::en2_A2:S;A4:S;A6:R;A7:R;A9:S;A11:R;A14:R;A17:R;A19:R;A21:S | CHEMBL1908365 | 2 | 1 | 11,495 | [
"\n RDKit 3D\n\n 45 46 0 0 0 0 0 0 0 0999 V2000\n 4.3361 -1.8942 0.3779 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4340 -1.9037 -0.5060 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2393 -1.0151 0.1351 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.2581 -1.0890 -0.8235 O ... |
CHEMBL1908892::en0_A1:R | CHEMBL1908892 | 0 | 1 | 11,496 | [
"\n RDKit 3D\n\n 30 30 0 0 0 0 0 0 0 0999 V2000\n -2.9309 -0.4417 -1.5264 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1558 0.1726 -0.2662 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.2501 0.0209 0.9107 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7402 0.3691 0.5912 C ... |
CHEMBL1908365::en0_A2:S;A4:R;A6:R;A7:R;A9:S;A11:R;A14:R;A17:R;A19:R;A21:S | CHEMBL1908365 | 0 | 2 | 11,497 | [
"\n RDKit 3D\n\n 45 46 0 0 0 0 0 0 0 0999 V2000\n -4.5519 1.0305 1.6847 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0836 0.5855 1.7321 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6569 -0.1177 0.5535 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.2084 0.1232 0.3122 O ... |
CHEMBL1908365::en1_A2:R;A4:R;A6:R;A7:R;A9:S;A11:R;A14:R;A17:R;A19:R;A21:S | CHEMBL1908365 | 1 | 1 | 11,499 | [
"\n RDKit 3D\n\n 45 46 0 0 0 0 0 0 0 0999 V2000\n 1.8842 0.9483 3.0758 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7536 0.6632 2.0265 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4722 -0.3997 1.2223 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.1877 -0.5295 0.8680 O ... |
CHEMBL1908365::en3_A2:R;A4:S;A6:R;A7:R;A9:S;A11:R;A14:R;A17:R;A19:R;A21:S | CHEMBL1908365 | 3 | 1 | 11,500 | [
"\n RDKit 3D\n\n 45 46 0 0 0 0 0 0 0 0999 V2000\n -1.8286 2.1799 2.7175 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6239 1.0278 2.3103 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5021 1.0927 0.7811 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.1341 0.5481 0.4931 O ... |
CHEMBL1908841::en2_A10:S;A20:S | CHEMBL1908841 | 2 | 3 | 11,501 | [
"\n RDKit 3D\n\n 57 59 0 0 0 0 0 0 0 0999 V2000\n -10.1132 -0.7050 0.7007 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.7340 -0.9575 0.3673 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.2978 -1.8020 -0.2432 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8917 -1.9933 -0.6458 C ... |
CHEMBL1908394::en1_A1:R | CHEMBL1908394 | 1 | 8 | 11,504 | [
"\n RDKit 3D\n\n 66 70 0 0 0 0 0 0 0 0999 V2000\n -6.3820 1.2156 2.4043 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1304 0.9069 1.5237 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.9410 0.9192 2.2503 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6936 0.6708 1.5664 C ... |
CHEMBL1908365::en4_A2:S;A4:R;A6:S;A7:R;A9:S;A11:R;A14:R;A17:R;A19:R;A21:S | CHEMBL1908365 | 4 | 2 | 11,512 | [
"\n RDKit 3D\n\n 45 46 0 0 0 0 0 0 0 0999 V2000\n -2.3244 -4.1918 -1.0999 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2552 -3.4184 -0.7303 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8052 -1.7851 -0.5481 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.7096 -1.0978 0.1062 O ... |
CHEMBL1908363::en1_A2:S;A6:R;A7:R;A10:R;A22:S;A24:R;A27:S | CHEMBL1908363 | 1 | 1 | 11,514 | [
"\n RDKit 3D\n\n 61 65 0 0 0 0 0 0 0 0999 V2000\n -6.9347 -1.5307 -1.0564 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6770 -1.4768 -0.9150 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1948 -1.1321 -0.9195 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.5424 -2.3983 -0.4859 O ... |
CHEMBL1908363::en2_A2:R;A6:S;A7:R;A10:R;A22:S;A24:R;A27:S | CHEMBL1908363 | 2 | 1 | 11,515 | [
"\n RDKit 3D\n\n 61 65 0 0 0 0 0 0 0 0999 V2000\n -4.8190 2.0757 -2.0572 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8070 1.0042 -1.1397 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9062 0.1671 -0.1436 C 0 0 2 0 0 0 0 0 0 0 0 0\n -5.9360 -0.6473 -0.5260 O ... |
CHEMBL1908372::en2_A9:S;A13:R;A34:R;A35:S | CHEMBL1908372 | 2 | 7 | 11,516 | [
"\n RDKit 3D\n\n 71 74 0 0 0 0 0 0 0 0999 V2000\n 3.8008 -0.0288 4.7313 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9309 -0.0745 3.7320 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3811 -0.0148 2.4065 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7958 1.0674 1.7778 C ... |
CHEMBL1908917::en1_A1:R;A6:R | CHEMBL1908917 | 1 | 1 | 11,523 | [
"\n RDKit 3D\n\n 17 17 0 0 0 0 0 0 0 0999 V2000\n 0.5656 -0.1160 1.5557 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1971 -0.3485 0.2951 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.3724 -0.6351 -0.6058 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3335 -1.4740 -1.4938 O ... |
CHEMBL1908917::en0_A1:S;A6:S | CHEMBL1908917 | 0 | 1 | 11,524 | [
"\n RDKit 3D\n\n 17 17 0 0 0 0 0 0 0 0999 V2000\n 0.2926 -1.1516 1.3281 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1285 -0.5060 0.2974 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.4632 -0.0149 -0.4656 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6419 0.0489 -1.6611 O ... |
CHEMBL1908847::en0_A5:R;A7:R;A14:R;A15:S | CHEMBL1908847 | 0 | 1 | 11,525 | [
"\n RDKit 3D\n\n 43 46 0 0 0 0 0 0 0 0999 V2000\n 3.5582 -0.8172 0.8355 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2405 0.3386 1.5065 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5629 1.3584 0.4185 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4539 0.6414 -0.0553 N ... |
CHEMBL1908847::en1_A5:S;A7:S;A14:R;A15:S | CHEMBL1908847 | 1 | 1 | 11,526 | [
"\n RDKit 3D\n\n 43 46 0 0 0 0 0 0 0 0999 V2000\n -4.1584 -0.5792 -0.2637 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1792 0.4965 0.6673 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7862 1.3861 0.7404 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6640 0.4545 1.2201 N ... |
CHEMBL1908847::en2_A5:S;A7:R;A14:S;A15:S | CHEMBL1908847 | 2 | 1 | 11,527 | [
"\n RDKit 3D\n\n 43 46 0 0 0 0 0 0 0 0999 V2000\n -4.2469 0.4408 0.6368 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3881 -1.1320 0.1196 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0953 -1.7734 0.2867 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8605 -0.9509 0.4076 N ... |
CHEMBL191413::en0_A8:S | CHEMBL191413 | 0 | 1 | 11,528 | [
"\n RDKit 3D\n\n 40 40 0 0 0 0 0 0 0 0999 V2000\n -4.1345 0.1722 -1.9220 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3195 0.5709 -0.4398 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6967 2.1834 -0.3326 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7224 -0.1735 0.6740 C ... |
CHEMBL1908376::en0_A9:R;A11:S;A12:R;A26:R;A28:S;A31:S | CHEMBL1908376 | 0 | 3 | 11,529 | [
"\n RDKit 3D\n\n 79 81 0 0 0 0 0 0 0 0999 V2000\n 7.6346 0.4506 -1.3034 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4456 0.0932 0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1312 0.3258 0.6682 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1390 -0.1077 -0.0429 C ... |
CHEMBL1908373::en0_A7:S;A9:R;A11:R;A14:S;A20:S | CHEMBL1908373 | 0 | 1 | 11,532 | [
"\n RDKit 3D\n\n 72 76 0 0 0 0 0 0 0 0999 V2000\n 5.5190 -3.2288 0.8671 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8953 -2.7435 -0.0843 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6345 -2.2911 -1.3216 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9062 -1.8027 0.2243 C ... |
CHEMBL1908376::en1_A9:S;A11:S;A12:R;A26:R;A28:S;A31:S | CHEMBL1908376 | 1 | 2 | 11,533 | [
"\n RDKit 3D\n\n 79 81 0 0 0 0 0 0 0 0999 V2000\n -7.5853 0.2635 2.8513 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3088 0.4888 1.7059 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0526 0.4341 0.9514 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7778 0.3466 1.5808 C ... |
CHEMBL191482::en0_A3:S | CHEMBL191482 | 0 | 2 | 11,535 | [
"\n RDKit 3D\n\n 43 44 0 0 0 0 0 0 0 0999 V2000\n -2.9758 1.4661 2.3451 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8340 1.1463 1.3512 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2285 2.2091 0.1142 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5454 -0.1658 0.9592 C ... |
CHEMBL191413::en1_A8:R | CHEMBL191413 | 1 | 3 | 11,537 | [
"\n RDKit 3D\n\n 40 40 0 0 0 0 0 0 0 0999 V2000\n 4.5969 2.4342 -0.4663 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6347 1.1289 -0.3870 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0293 0.2380 0.5849 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3534 1.8779 -0.0841 C ... |
CHEMBL191482::en1_A3:R | CHEMBL191482 | 1 | 1 | 11,540 | [
"\n RDKit 3D\n\n 43 44 0 0 0 0 0 0 0 0999 V2000\n -4.2176 2.4639 -0.3334 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7401 2.1046 0.3786 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7584 2.2546 1.8633 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9191 1.0344 -0.2765 C ... |
CHEMBL1908376::en4_A9:R;A11:S;A12:S;A26:R;A28:S;A31:S | CHEMBL1908376 | 4 | 4 | 11,541 | [
"\n RDKit 3D\n\n 79 81 0 0 0 0 0 0 0 0999 V2000\n 7.1920 1.3060 -1.3427 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0993 0.8653 0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8100 0.8566 0.6426 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9489 0.1607 -0.0619 C ... |
CHEMBL1915540::en0_A2:R | CHEMBL1915540 | 0 | 1 | 11,545 | [
"\n RDKit 3D\n\n 41 43 0 0 0 0 0 0 0 0999 V2000\n -4.2323 -2.9516 0.4282 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2811 -1.9950 0.6514 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7143 -0.6191 -0.0993 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.0992 -0.7171 -1.5419 C ... |
CHEMBL1915540::en1_A2:S | CHEMBL1915540 | 1 | 1 | 11,546 | [
"\n RDKit 3D\n\n 41 43 0 0 0 0 0 0 0 0999 V2000\n -4.2499 1.7949 -0.2419 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1236 1.2700 1.2756 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4579 0.2354 1.6366 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.8718 -1.0722 0.9052 C ... |
CHEMBL1908376::en2_A9:R;A11:R;A12:R;A26:R;A28:S;A31:S | CHEMBL1908376 | 2 | 4 | 11,547 | [
"\n RDKit 3D\n\n 79 81 0 0 0 0 0 0 0 0999 V2000\n -6.6582 3.2743 0.1456 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0374 1.8293 0.3375 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2221 0.8841 -0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8005 0.8549 0.1092 C ... |
CHEMBL1911274::en0_A23:S | CHEMBL1911274 | 0 | 3 | 11,551 | [
"\n RDKit 3D\n\n 64 68 0 0 0 0 0 0 0 0999 V2000\n 7.1799 1.9216 -0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4654 0.2305 -0.2372 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6278 -0.3078 0.9841 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0378 -0.4425 1.5470 C ... |
CHEMBL1908376::en3_A9:S;A11:R;A12:R;A26:R;A28:S;A31:S | CHEMBL1908376 | 3 | 4 | 11,554 | [
"\n RDKit 3D\n\n 79 81 0 0 0 0 0 0 0 0999 V2000\n 7.9540 -0.9583 -0.3259 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4398 -0.7466 0.8944 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0254 -0.6019 1.1206 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2268 -0.6546 0.0986 C ... |
CHEMBL1911274::en1_A23:R | CHEMBL1911274 | 1 | 3 | 11,558 | [
"\n RDKit 3D\n\n 64 68 0 0 0 0 0 0 0 0999 V2000\n 9.4762 0.2952 1.5302 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9392 -0.9969 0.7745 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5188 -0.7470 0.8080 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9647 -1.4299 1.9248 C ... |
CHEMBL1921976::en0_A10:R | CHEMBL1921976 | 0 | 2 | 11,561 | [
"\n RDKit 3D\n\n 40 43 0 0 0 0 0 0 0 0999 V2000\n 6.6359 0.4754 0.8292 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3002 0.1603 0.7381 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8068 -0.3209 -0.3181 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5749 -0.9164 -1.1522 O ... |
CHEMBL1910936::en1_A13:R;A30:S | CHEMBL1910936 | 1 | 6 | 11,563 | [
"\n RDKit 3D\n\n 70 76 0 0 0 0 0 0 0 0999 V2000\n -0.9416 -1.4308 -0.1222 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7740 -0.4539 -0.3026 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9883 0.6046 -0.6294 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0136 0.1393 0.1898 N ... |
CHEMBL1910936::en2_A13:S;A30:R | CHEMBL1910936 | 2 | 8 | 11,569 | [
"\n RDKit 3D\n\n 70 76 0 0 0 0 0 0 0 0999 V2000\n -0.9746 0.5582 0.7804 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9730 -0.5332 1.6958 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2881 -0.7547 2.2945 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3024 -0.8085 1.3582 N ... |
CHEMBL1921847::en1_A7:R | CHEMBL1921847 | 1 | 5 | 11,577 | [
"\n RDKit 3D\n\n 58 61 0 0 0 0 0 0 0 0999 V2000\n -7.0532 -1.9921 -1.5164 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1859 -1.0365 -0.8539 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8083 0.2751 -0.3097 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0117 1.3247 0.1718 C ... |
CHEMBL1921847::en0_A7:S | CHEMBL1921847 | 0 | 6 | 11,582 | [
"\n RDKit 3D\n\n 58 61 0 0 0 0 0 0 0 0999 V2000\n -7.5723 0.3066 1.8254 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2762 -0.2089 1.1010 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0151 -1.2764 0.6283 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8103 -1.6094 -0.1418 C ... |
CHEMBL1921976::en1_A10:S | CHEMBL1921976 | 1 | 2 | 11,588 | [
"\n RDKit 3D\n\n 40 43 0 0 0 0 0 0 0 0999 V2000\n 6.6520 -0.8942 -1.2586 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3588 -0.9015 -0.7873 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9772 0.2511 0.0832 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8334 0.9671 0.6468 O ... |
CHEMBL19215::en1_A3:R;A17:R;A29:S | CHEMBL19215 | 1 | 4 | 11,590 | [
"\n RDKit 3D\n\n 59 63 0 0 0 0 0 0 0 0999 V2000\n -2.0644 -1.7245 0.8722 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0954 -1.5642 -0.1131 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1361 -0.6758 0.3296 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0120 0.7570 0.7121 C ... |
CHEMBL1922094::en0_A10:S | CHEMBL1922094 | 0 | 3 | 11,594 | [
"\n RDKit 3D\n\n 65 69 0 0 0 0 0 0 0 0999 V2000\n -0.1763 2.8232 1.4081 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3710 1.1879 1.2467 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5314 0.3832 1.4143 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0326 0.4362 1.8679 C ... |
CHEMBL1923234::en0_A1:S | CHEMBL1923234 | 0 | 2 | 11,597 | [
"\n RDKit 3D\n\n 36 37 0 0 0 0 0 0 0 0999 V2000\n -2.4370 -1.0043 -2.2498 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1451 0.0609 -1.3015 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.7674 0.3097 -0.7574 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3374 0.8654 -1.4111 C ... |
CHEMBL19215::en4_A3:S;A17:R;A29:R | CHEMBL19215 | 4 | 4 | 11,599 | [
"\n RDKit 3D\n\n 59 63 0 0 0 0 0 0 0 0999 V2000\n -0.9538 2.8171 0.7168 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0095 1.2699 0.3372 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0097 0.5513 0.8542 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2684 -0.6157 -0.1740 C ... |
CHEMBL19215::en2_A3:S;A17:S;A29:S | CHEMBL19215 | 2 | 4 | 11,603 | [
"\n RDKit 3D\n\n 59 63 0 0 0 0 0 0 0 0999 V2000\n -2.8794 -3.5749 -2.2562 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8960 -2.6802 -1.8303 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3698 -1.8349 -3.0442 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1037 -0.9621 -2.7258 C ... |
CHEMBL19215::en3_A3:R;A17:S;A29:S | CHEMBL19215 | 3 | 4 | 11,607 | [
"\n RDKit 3D\n\n 59 63 0 0 0 0 0 0 0 0999 V2000\n -0.7915 -2.4761 0.6880 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7179 -1.2702 0.4554 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0122 -0.2960 1.4661 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1369 1.1524 1.1232 C ... |
CHEMBL1910936::en3_A13:R;A30:R | CHEMBL1910936 | 3 | 9 | 11,611 | [
"\n RDKit 3D\n\n 70 76 0 0 0 0 0 0 0 0999 V2000\n -0.5251 2.2224 -0.8404 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9648 1.5342 0.2404 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4437 1.8830 0.4900 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0190 0.5727 0.2240 N ... |
CHEMBL1923234::en1_A1:R | CHEMBL1923234 | 1 | 2 | 11,620 | [
"\n RDKit 3D\n\n 36 37 0 0 0 0 0 0 0 0999 V2000\n -2.4749 -2.4319 0.3891 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1905 -1.2383 1.0902 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.8052 -0.5652 0.8096 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2090 -0.4646 1.7684 C ... |
CHEMBL1922094::en1_A10:R | CHEMBL1922094 | 1 | 3 | 11,622 | [
"\n RDKit 3D\n\n 65 69 0 0 0 0 0 0 0 0999 V2000\n -0.5170 2.3015 -1.8465 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0967 0.7571 -1.3737 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5630 -0.1924 -1.3793 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9052 -0.4638 -1.7573 C ... |
CHEMBL1927030::en0_A2:R | CHEMBL1927030 | 0 | 1 | 11,625 | [
"\n RDKit 3D\n\n 26 26 0 0 0 0 0 0 0 0999 V2000\n 3.2821 0.5477 -0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5590 -0.4715 0.8240 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2266 -0.5454 0.3679 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.2807 -1.6959 -0.6690 C ... |
CHEMBL1923234::en3_A1:R | CHEMBL1923234 | 3 | 4 | 11,626 | [
"\n RDKit 3D\n\n 36 37 0 0 0 0 0 0 0 0999 V2000\n 0.7732 0.5318 -2.5811 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0151 0.3628 -0.9624 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.2980 -0.5282 -0.3818 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4130 -0.4179 0.6831 C ... |
CHEMBL1910936::en0_A13:S;A30:S | CHEMBL1910936 | 0 | 12 | 11,630 | [
"\n RDKit 3D\n\n 70 76 0 0 0 0 0 0 0 0999 V2000\n -1.1168 2.0258 2.0743 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4560 0.6927 2.1969 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8882 0.5990 2.5450 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5164 -0.1628 1.5057 N ... |
CHEMBL1927030::en1_A2:S | CHEMBL1927030 | 1 | 1 | 11,642 | [
"\n RDKit 3D\n\n 26 26 0 0 0 0 0 0 0 0999 V2000\n -3.6495 -0.3423 0.2928 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7363 -0.5140 -0.7944 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2926 0.0288 -0.5972 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.0482 1.3193 0.1211 C ... |
CHEMBL1923234::en2_A1:S | CHEMBL1923234 | 2 | 4 | 11,643 | [
"\n RDKit 3D\n\n 36 37 0 0 0 0 0 0 0 0999 V2000\n -2.4796 -2.3336 -0.6924 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7749 -1.1440 -0.4078 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.6595 -0.9897 0.5481 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6439 -0.5084 0.3000 C ... |
CHEMBL1908325::en0_A2:R;A4:R;A6:S;A11:S;A13:R;A15:R;A18:S;A20:R;A32:S;A39:R;A46:S;A48:R;A51:R;A53:R | CHEMBL1908325 | 0 | 1 | 11,647 | [
"\n RDKit 3D\n\n118124 0 0 0 0 0 0 0 0999 V2000\n 4.1362 0.1962 -1.7404 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8431 -0.9279 -0.7733 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3130 -2.0020 -0.8111 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.1315 -2.2223 0.0180 C ... |
CHEMBL1908325::en3_A2:R;A4:S;A6:S;A11:S;A13:S;A15:S;A18:R;A20:R;A32:R;A39:S;A46:R;A48:R;A51:S;A53:R | CHEMBL1908325 | 3 | 1 | 11,648 | [
"\n RDKit 3D\n\n118124 0 0 0 0 0 0 0 0999 V2000\n -6.5763 -5.9786 -1.0031 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4649 -5.7568 -0.0297 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8451 -4.6252 0.9612 C 0 0 2 0 0 0 0 0 0 0 0 0\n -5.6152 -3.2099 0.5172 C ... |
CHEMBL19215::en0_A3:S;A17:R;A29:S | CHEMBL19215 | 0 | 6 | 11,649 | [
"\n RDKit 3D\n\n 59 63 0 0 0 0 0 0 0 0999 V2000\n -2.6776 3.1174 -0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8464 1.6867 -0.0207 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4278 2.1387 -0.3827 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4987 0.8295 -0.2236 C ... |
CHEMBL1908325::en2_A2:R;A4:R;A6:S;A11:R;A13:R;A15:S;A18:R;A20:S;A32:S;A39:R;A46:R;A48:S;A51:R;A53:S | CHEMBL1908325 | 2 | 1 | 11,655 | [
"\n RDKit 3D\n\n118124 0 0 0 0 0 0 0 0999 V2000\n 7.7932 -4.4672 -0.6805 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4785 -3.4686 0.0384 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6018 -3.4133 1.1080 C 0 0 2 0 0 0 0 0 0 0 0 0\n 5.2189 -3.5463 0.6334 C ... |
CHEMBL1929396::en0_A22:R | CHEMBL1929396 | 0 | 5 | 11,656 | [
"\n RDKit 3D\n\n 53 55 0 0 0 0 0 0 0 0999 V2000\n 7.6400 2.5463 0.9521 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3905 1.9402 0.5590 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4022 2.9867 0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4561 2.0958 -0.2871 C ... |
CHEMBL1929396::en1_A22:S | CHEMBL1929396 | 1 | 7 | 11,661 | [
"\n RDKit 3D\n\n 53 55 0 0 0 0 0 0 0 0999 V2000\n 8.0791 2.4484 -1.1041 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1152 1.2114 -0.8685 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3172 0.0392 -0.8683 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1305 -0.5257 -0.7250 C ... |
CHEMBL19393::en0_A1:S | CHEMBL19393 | 0 | 1 | 11,668 | [
"\n RDKit 3D\n\n 23 23 0 0 0 0 0 0 0 0999 V2000\n -2.3709 -0.9980 -0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0694 0.3097 0.1633 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.6860 1.0287 -1.1577 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9145 0.8244 1.2744 C ... |
CHEMBL191703::en0_A1:R;A2:R;A5:R;A6:R;A11:R;A17:R;A19:R;A22:R | CHEMBL191703 | 0 | 1 | 11,669 | [
"\n RDKit 3D\n\n 66 70 0 0 0 0 0 0 0 0999 V2000\n -5.5773 0.4417 1.2580 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1576 0.1166 -0.1265 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.0600 -0.6514 -0.4938 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.5667 -1.9564 0.1895 C ... |
CHEMBL1908325::en4_A2:R;A4:R;A6:S;A11:R;A13:R;A15:S;A18:S;A20:S;A32:S;A39:R;A46:S;A48:R;A51:S;A53:S | CHEMBL1908325 | 4 | 1 | 11,670 | [
"\n RDKit 3D\n\n118124 0 0 0 0 0 0 0 0999 V2000\n 4.7980 -5.0457 -2.2280 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6308 -4.2355 -1.4886 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1366 -4.3520 -0.2044 C 0 0 2 0 0 0 0 0 0 0 0 0\n 5.1460 -4.2664 0.8849 C ... |
CHEMBL191703::en1_A1:S;A2:R;A5:R;A6:R;A11:R;A17:R;A19:R;A22:R | CHEMBL191703 | 1 | 1 | 11,671 | [
"\n RDKit 3D\n\n 66 70 0 0 0 0 0 0 0 0999 V2000\n -6.1888 1.2053 0.2686 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5760 1.0305 0.3880 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.9675 -0.0177 0.9716 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.6354 -0.3580 2.4353 C ... |
CHEMBL1908333::en4_A2:R;A7:S;A9:R;A11:S;A13:R;A15:R;A17:R;A19:R;A23:R;A25:R;A30:S;A33:R;A37:S;A46:S;A49:R;A51:S;A53:R;A55:S;A58:S | CHEMBL1908333 | 4 | 5 | 11,672 | [
"\n RDKit 3D\n\n141144 0 0 0 0 0 0 0 0999 V2000\n 3.6174 -3.4897 -0.0961 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4739 -2.3155 0.6325 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8696 -1.1315 -0.3673 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.6327 -1.6834 -0.6309 O ... |
CHEMBL191703::en3_A1:S;A2:S;A5:R;A6:R;A11:R;A17:R;A19:R;A22:R | CHEMBL191703 | 3 | 1 | 11,677 | [
"\n RDKit 3D\n\n 66 70 0 0 0 0 0 0 0 0999 V2000\n -5.4900 2.2026 0.2666 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6307 0.9383 -0.4043 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.0788 1.2291 -0.3493 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.3614 2.1007 0.6978 C ... |
CHEMBL19393::en1_A1:R | CHEMBL19393 | 1 | 1 | 11,678 | [
"\n RDKit 3D\n\n 23 23 0 0 0 0 0 0 0 0999 V2000\n -2.1055 -1.0049 -0.6233 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8312 0.3068 -0.3976 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.0956 1.1720 -0.4120 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8630 0.8424 0.8504 C ... |
CHEMBL1933350::en1_A3:R;A18:R | CHEMBL1933350 | 1 | 3 | 11,679 | [
"\n RDKit 3D\n\n 67 70 0 0 0 0 0 0 0 0999 V2000\n -0.7255 -4.0876 3.0022 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4226 -2.8372 2.6832 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3988 -2.1930 1.6129 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9915 -0.8667 1.0086 C ... |
CHEMBL191703::en4_A1:R;A2:R;A5:S;A6:R;A11:R;A17:R;A19:R;A22:R | CHEMBL191703 | 4 | 1 | 11,682 | [
"\n RDKit 3D\n\n 66 70 0 0 0 0 0 0 0 0999 V2000\n -4.9828 2.3386 0.7910 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9776 0.6772 0.4606 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.8811 -0.0294 0.9919 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.1883 -0.3256 2.3333 C ... |
CHEMBL1933349::en0_A21:R | CHEMBL1933349 | 0 | 7 | 11,683 | [
"\n RDKit 3D\n\n 68 72 0 0 0 0 0 0 0 0999 V2000\n -0.2130 -6.1476 1.0879 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3937 -5.3456 2.1481 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6153 -3.8665 1.7002 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7805 -2.9562 2.7188 C ... |
CHEMBL1933350::en2_A3:S;A18:S | CHEMBL1933350 | 2 | 4 | 11,690 | [
"\n RDKit 3D\n\n 67 70 0 0 0 0 0 0 0 0999 V2000\n 1.1995 3.9185 0.5333 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2107 3.4770 0.4856 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6909 2.5272 1.3295 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4536 1.0937 0.7177 C ... |
CHEMBL1933349::en1_A21:S | CHEMBL1933349 | 1 | 6 | 11,694 | [
"\n RDKit 3D\n\n 68 72 0 0 0 0 0 0 0 0999 V2000\n -3.4449 -7.0476 -0.5382 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3023 -6.1945 -1.3680 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0327 -4.7119 -0.9311 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7067 -4.4102 0.4119 C ... |
CHEMBL1933350::en0_A3:S;A18:R | CHEMBL1933350 | 0 | 5 | 11,700 | [
"\n RDKit 3D\n\n 67 70 0 0 0 0 0 0 0 0999 V2000\n -1.0967 -4.5797 2.0127 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8171 -3.3516 1.6140 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0852 -3.0354 0.1157 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5677 -1.7687 -0.5602 C ... |
CHEMBL1908350::en1_A6:S;A7:R;A10:R;A12:S;A13:S;A17:S;A19:S;A21:S;A22:R;A27:R;A29:R;A36:R;A42:R;A44:S;A48:R;A51:R | CHEMBL1908350 | 1 | 4 | 11,705 | [
"\n RDKit 3D\n\n127129 0 0 0 0 0 0 0 0999 V2000\n -8.1701 3.7981 -1.9727 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5029 3.4004 -0.4178 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.4260 2.1457 -0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9371 1.5800 0.1171 C ... |
CHEMBL1933350::en3_A3:R;A18:S | CHEMBL1933350 | 3 | 4 | 11,709 | [
"\n RDKit 3D\n\n 67 70 0 0 0 0 0 0 0 0999 V2000\n -2.2487 -3.0291 -3.7276 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8751 -3.0523 -2.1362 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7702 -1.7830 -1.9078 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1005 -1.7620 -0.5079 C ... |
CHEMBL191703::en2_A1:R;A2:S;A5:R;A6:R;A11:R;A17:R;A19:R;A22:R | CHEMBL191703 | 2 | 1 | 11,713 | [
"\n RDKit 3D\n\n 66 70 0 0 0 0 0 0 0 0999 V2000\n -6.5420 -0.3774 0.6585 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1288 0.0350 0.3401 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.0372 -0.8211 -0.0234 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.9732 -1.3465 -1.4667 C ... |
CHEMBL1908350::en3_A6:R;A7:R;A10:S;A12:R;A13:R;A17:S;A19:R;A21:S;A22:R;A27:R;A29:S;A36:R;A42:S;A44:S;A48:S;A51:R | CHEMBL1908350 | 3 | 4 | 11,714 | [
"\n RDKit 3D\n\n127129 0 0 0 0 0 0 0 0999 V2000\n 10.2047 -2.1311 -2.5715 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1452 -1.5205 -1.8744 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0862 -2.2177 -1.3176 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0547 -1.5158 -0.6278 C ... |
CHEMBL1790497::en3_A2:R;A4:R;A8:R;A10:S;A12:S;A20:S;A31:S;A42:S | CHEMBL1790497 | 3 | 18 | 11,718 | [
"\n RDKit 3D\n\n142145 0 0 0 0 0 0 0 0999 V2000\n -9.5383 2.8594 -0.3779 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3538 1.6044 -0.2298 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.1221 1.1286 -1.5902 C 0 0 1 0 0 0 0 0 0 0 0 0\n -7.1959 1.9438 -2.5387 C ... |
CHEMBL1949708::en1_A7:S;A20:R | CHEMBL1949708 | 1 | 1 | 11,736 | [
"\n RDKit 3D\n\n 42 42 0 0 0 0 0 0 0 0999 V2000\n -0.4839 -2.7220 -0.5617 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2242 -1.6017 -0.2334 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0422 -0.8879 -0.2563 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2993 0.3836 -0.1033 C ... |
CHEMBL1908336::en1_A5:R;A10:R;A17:R;A19:R;A22:R;A26:S;A28:R;A30:S;A32:S;A34:R;A36:R;A39:R;A45:S;A48:S;A52:R;A54:R | CHEMBL1908336 | 1 | 4 | 11,737 | [
"\n RDKit 3D\n\n124126 0 0 0 0 0 0 0 0999 V2000\n -4.5656 -5.1028 0.9385 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1464 -3.9500 1.6570 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6388 -2.8506 0.6292 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2577 -1.8020 0.3479 C ... |
CHEMBL1940832::en3_A6:R;A18:S | CHEMBL1940832 | 3 | 9 | 11,741 | [
"\n RDKit 3D\n\n 61 63 0 0 0 0 0 0 0 0999 V2000\n -6.5858 -3.0315 -1.0941 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3979 -2.7452 -1.6268 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7640 -1.2355 -1.6385 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1449 -0.1975 -0.9243 C ... |
CHEMBL1940832::en1_A6:R;A18:R | CHEMBL1940832 | 1 | 6 | 11,750 | [
"\n RDKit 3D\n\n 61 63 0 0 0 0 0 0 0 0999 V2000\n 8.7015 0.4665 2.5730 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4358 0.0688 1.6851 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0065 0.3054 0.4044 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7562 0.5718 0.0566 C ... |
CHEMBL193482::en2_A1:S;A4:R;A14:S;A15:S;A17:S;A19:R | CHEMBL193482 | 2 | 1 | 11,756 | [
"\n RDKit 3D\n\n 45 48 0 0 0 0 0 0 0 0999 V2000\n -2.4239 1.2900 -0.7396 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1202 0.1301 0.5365 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.3907 1.0741 1.6955 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1914 0.7015 1.7889 C ... |
CHEMBL193482::en1_A1:R;A4:S;A14:S;A15:S;A17:S;A19:R | CHEMBL193482 | 1 | 1 | 11,757 | [
"\n RDKit 3D\n\n 45 48 0 0 0 0 0 0 0 0999 V2000\n -2.3181 -1.8345 1.3364 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2244 -0.7046 0.6837 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.5683 0.6463 1.5155 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0270 0.9265 1.1489 C ... |
CHEMBL1940832::en2_A6:S;A18:S | CHEMBL1940832 | 2 | 7 | 11,758 | [
"\n RDKit 3D\n\n 61 63 0 0 0 0 0 0 0 0999 V2000\n 9.9297 1.9405 -0.5778 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5326 1.3801 0.5791 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4798 0.8278 0.7672 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6604 0.1366 -0.1165 C ... |
CHEMBL193482::en3_A1:R;A4:R;A14:S;A15:S;A17:S;A19:R | CHEMBL193482 | 3 | 1 | 11,765 | [
"\n RDKit 3D\n\n 45 48 0 0 0 0 0 0 0 0999 V2000\n -2.2030 -1.9779 1.5615 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1794 -0.8410 0.9276 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.4367 0.4767 1.7164 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1697 0.3152 1.6757 C ... |
CHEMBL1949708::en0_A7:R;A20:R | CHEMBL1949708 | 0 | 2 | 11,766 | [
"\n RDKit 3D\n\n 42 42 0 0 0 0 0 0 0 0999 V2000\n 0.6969 2.3658 1.0601 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3379 0.9795 0.7207 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9478 0.9915 0.6432 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3102 -0.2382 0.2584 C ... |
CHEMBL1949708::en2_A7:S;A20:S | CHEMBL1949708 | 2 | 1 | 11,768 | [
"\n RDKit 3D\n\n 42 42 0 0 0 0 0 0 0 0999 V2000\n 0.1333 -2.1646 1.4308 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0861 -1.2369 0.8033 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1117 -0.5687 0.5530 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1785 0.5394 -0.1040 C ... |
CHEMBL1946186::en0_A2:S;A5:R;A7:R | CHEMBL1946186 | 0 | 2 | 11,769 | [
"\n RDKit 3D\n\n 52 56 0 0 0 0 0 0 0 0999 V2000\n 4.5685 -1.7215 0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4343 -1.1459 0.1756 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6070 0.4632 0.5572 C 0 0 1 0 0 0 0 0 0 0 0 0\n 4.2603 1.1442 -0.6923 C ... |
CHEMBL1908336::en4_A5:S;A10:S;A17:R;A19:R;A22:S;A26:R;A28:R;A30:R;A32:S;A34:R;A36:R;A39:R;A45:S;A48:S;A52:R;A54:S | CHEMBL1908336 | 4 | 5 | 11,771 | [
"\n RDKit 3D\n\n124126 0 0 0 0 0 0 0 0999 V2000\n -7.8153 -2.5610 2.5868 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3349 -2.4161 3.1940 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3034 -2.4159 2.1911 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0877 -1.5140 1.2512 C ... |
CHEMBL1945778::en0_A4:R;A5:R;A14:R;A17:S | CHEMBL1945778 | 0 | 1 | 11,776 | [
"\n RDKit 3D\n\n 46 48 0 0 0 0 0 0 0 0999 V2000\n -2.1489 3.3370 0.3026 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7553 2.0588 -0.4644 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7173 1.4743 -0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0184 1.6303 0.8996 O ... |
CHEMBL1908336::en3_A5:S;A10:R;A17:R;A19:S;A22:S;A26:S;A28:S;A30:S;A32:S;A34:R;A36:S;A39:R;A45:S;A48:R;A52:R;A54:R | CHEMBL1908336 | 3 | 5 | 11,777 | [
"\n RDKit 3D\n\n124126 0 0 0 0 0 0 0 0999 V2000\n -3.6851 3.0186 -0.5577 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6462 1.9904 0.2734 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0973 1.0247 0.8901 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2496 1.1514 1.9596 C ... |
CHEMBL193482::en0_A1:S;A4:S;A14:S;A15:S;A17:S;A19:R | CHEMBL193482 | 0 | 1 | 11,782 | [
"\n RDKit 3D\n\n 45 48 0 0 0 0 0 0 0 0999 V2000\n -2.2795 -0.8535 1.2856 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0740 -0.9497 -0.1306 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.1518 -1.8435 -0.6738 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4021 -1.5799 -0.3610 C ... |
CHEMBL193482::en4_A1:S;A4:S;A14:R;A15:S;A17:S;A19:R | CHEMBL193482 | 4 | 1 | 11,783 | [
"\n RDKit 3D\n\n 45 48 0 0 0 0 0 0 0 0999 V2000\n -2.4356 -0.1904 1.5470 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2303 -0.6325 0.1449 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.6110 -1.7928 -0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0539 -1.8588 0.2804 C ... |
CHEMBL1940832::en0_A6:S;A18:R | CHEMBL1940832 | 0 | 10 | 11,784 | [
"\n RDKit 3D\n\n 61 63 0 0 0 0 0 0 0 0999 V2000\n -9.7411 0.0058 2.5154 O 0 0 0 0 0 0 0 0 0 0 0 0\n -9.7903 0.6112 1.7371 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.9435 1.0020 0.6634 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6875 0.2164 0.4306 C ... |
CHEMBL1908350::en2_A6:R;A7:R;A10:S;A12:S;A13:S;A17:S;A19:S;A21:S;A22:S;A27:S;A29:R;A36:R;A42:R;A44:R;A48:R;A51:S | CHEMBL1908350 | 2 | 4 | 11,794 | [
"\n RDKit 3D\n\n127129 0 0 0 0 0 0 0 0999 V2000\n 11.4401 0.9735 1.4495 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5560 1.1446 2.6683 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1990 0.7546 2.4528 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5153 1.3783 1.3261 C ... |
CHEMBL1908336::en0_A5:R;A10:R;A17:R;A19:R;A22:S;A26:S;A28:R;A30:S;A32:S;A34:R;A36:R;A39:R;A45:S;A48:S;A52:R;A54:R | CHEMBL1908336 | 0 | 6 | 11,798 | [
"\n RDKit 3D\n\n124126 0 0 0 0 0 0 0 0999 V2000\n -3.2892 -2.5677 4.5123 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4614 -1.7578 3.7513 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0844 -1.3861 2.4808 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4044 -1.9015 1.3870 C ... |
CHEMBL1908350::en0_A6:R;A7:S;A10:S;A12:S;A13:S;A17:R;A19:R;A21:S;A22:R;A27:R;A29:S;A36:R;A42:R;A44:R;A48:R;A51:S | CHEMBL1908350 | 0 | 3 | 11,804 | [
"\n RDKit 3D\n\n127129 0 0 0 0 0 0 0 0999 V2000\n 10.3364 2.1256 0.9335 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2731 1.2979 1.8109 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0367 0.0654 1.3669 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5624 0.0112 -0.0376 C ... |
CHEMBL1908325::en1_A2:S;A4:S;A6:S;A11:S;A13:S;A15:R;A18:S;A20:S;A32:S;A39:R;A46:S;A48:S;A51:R;A53:S | CHEMBL1908325 | 1 | 1 | 11,807 | [
"\n RDKit 3D\n\n118124 0 0 0 0 0 0 0 0999 V2000\n 7.8597 -2.9002 -2.9717 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1271 -3.9132 -2.0643 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7767 -3.1140 -0.8413 C 0 0 1 0 0 0 0 0 0 0 0 0\n 6.1208 -1.8314 -1.0379 C ... |
CHEMBL1951050::en0_A1:R | CHEMBL1951050 | 0 | 2 | 11,808 | [
"\n RDKit 3D\n\n 38 39 0 0 0 0 0 0 0 0999 V2000\n -1.6674 -2.9765 0.4938 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7747 -1.8907 0.4100 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.5152 -0.6357 -0.4542 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5367 0.5970 0.2417 N ... |
CHEMBL1908350::en4_A6:R;A7:R;A10:S;A12:S;A13:R;A17:R;A19:S;A21:R;A22:R;A27:R;A29:R;A36:R;A42:S;A44:S;A48:S;A51:S | CHEMBL1908350 | 4 | 6 | 11,810 | [
"\n RDKit 3D\n\n127129 0 0 0 0 0 0 0 0999 V2000\n 11.0792 1.9259 0.2719 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5793 0.8560 1.4789 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0827 1.0787 1.4506 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6061 0.2852 0.2713 C ... |
CHEMBL1950554::en0_A19:R;A21:R;A24:R;A26:S | CHEMBL1950554 | 0 | 2 | 11,816 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n 0.4212 2.8703 -3.1927 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1931 1.8138 -2.3356 C 0 0 0 0 0 3 0 0 0 0 0 0\n 0.4988 1.1257 -1.6252 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0959 0.2256 -0.8845 C ... |
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