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 |
|---|---|---|---|---|---|
CHEMBL590540::en0_A1:S;A6:R | CHEMBL590540 | 0 | 3 | 50,364 | [
"\n RDKit 3D\n\n 26 25 0 0 0 0 0 0 0 0999 V2000\n 1.0951 0.8948 -0.6103 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0524 -0.4606 -0.5296 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.1252 -0.9390 0.8268 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7155 -1.9772 1.1729 S ... |
CHEMBL590540::en1_A1:R;A6:R | CHEMBL590540 | 1 | 3 | 50,367 | [
"\n RDKit 3D\n\n 26 25 0 0 0 0 0 0 0 0999 V2000\n 3.0853 -1.5497 -0.4440 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1754 -0.3089 -0.2045 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.7716 0.4299 -0.1455 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9286 -0.1595 -1.6382 S ... |
CHEMBL587723::en1_A16:S | CHEMBL587723 | 1 | 4 | 50,370 | [
"\n RDKit 3D\n\n 65 69 0 0 0 0 0 0 0 0999 V2000\n 9.6038 -0.0913 0.4923 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2178 0.0795 0.7587 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4329 -0.4072 -0.2061 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3770 0.2500 -1.4813 C ... |
CHEMBL590540::en2_A1:S;A6:S | CHEMBL590540 | 2 | 4 | 50,374 | [
"\n RDKit 3D\n\n 26 25 0 0 0 0 0 0 0 0999 V2000\n 1.2974 1.3678 0.3449 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3754 0.2565 -0.0847 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.9959 -0.0341 -1.4803 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6307 -1.2077 -1.4337 S ... |
CHEMBL587723::en0_A16:R | CHEMBL587723 | 0 | 5 | 50,378 | [
"\n RDKit 3D\n\n 65 69 0 0 0 0 0 0 0 0999 V2000\n 9.8252 -0.3179 -0.1724 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5452 -1.0715 0.3126 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5170 0.1139 0.1164 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3839 -0.3066 0.8046 C ... |
CHEMBL564085::en0_A2:R;A4:S;A6:S;A7:S;A9:S;A11:S;A13:S;A16:S;A20:R;A25:R;A28:R;A33:R;A35:S;A40:S;A42:R;A47:R;A50:R;A52:S | CHEMBL564085 | 0 | 3 | 50,383 | [
"\n RDKit 3D\n\n124127 0 0 0 0 0 0 0 0999 V2000\n 3.7386 3.1411 -3.5192 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6263 2.3498 -2.4249 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2190 1.2946 -2.0139 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.9428 1.2731 -1.3067 C ... |
CHEMBL582857::en1_A12:R;A23:R;A26:R | CHEMBL582857 | 1 | 3 | 50,386 | [
"\n RDKit 3D\n\n 75 79 0 0 0 0 0 0 0 0999 V2000\n 7.2979 1.0101 1.2133 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9329 1.0066 -0.0034 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6402 1.3867 -0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3607 1.5347 -1.5799 C ... |
CHEMBL581::en1_A3:R;A5:R;A17:R | CHEMBL581 | 1 | 6 | 50,389 | [
"\n RDKit 3D\n\n 64 66 0 0 0 0 0 0 0 0999 V2000\n -2.1934 -1.2379 -3.4032 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9427 -0.2471 -3.2248 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5608 0.7325 -4.2585 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0850 0.7554 -1.9736 C ... |
CHEMBL589583::en1_A5:R;A15:R | CHEMBL589583 | 1 | 6 | 50,395 | [
"\n RDKit 3D\n\n 65 67 0 0 0 0 0 0 0 0999 V2000\n -4.9979 4.9496 -0.2134 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4913 4.2804 0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4630 3.0699 0.2323 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2786 2.3842 -0.1659 C ... |
CHEMBL581::en4_A3:S;A5:R;A17:S | CHEMBL581 | 4 | 11 | 50,401 | [
"\n RDKit 3D\n\n 64 66 0 0 0 0 0 0 0 0999 V2000\n -1.2920 2.6477 3.4533 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3145 1.6672 2.6568 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8528 0.6143 2.7341 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0084 2.1056 1.3846 C ... |
CHEMBL591665::en3_A3:S;A4:S | CHEMBL591665 | 3 | 1 | 50,412 | [
"\n RDKit 3D\n\n 20 20 0 0 0 0 0 0 0 0999 V2000\n 1.6697 2.4895 0.8496 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4133 1.1409 0.6143 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3507 0.7601 1.1615 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2468 -0.5563 0.5592 C ... |
CHEMBL564085::en2_A2:R;A4:R;A6:S;A7:S;A9:R;A11:S;A13:S;A16:R;A20:S;A25:R;A28:S;A33:S;A35:S;A40:R;A42:S;A47:R;A50:S;A52:R | CHEMBL564085 | 2 | 4 | 50,413 | [
"\n RDKit 3D\n\n124127 0 0 0 0 0 0 0 0999 V2000\n 2.4731 5.4103 3.6189 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7574 5.5368 2.6149 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0138 4.6857 2.1099 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.8958 3.6921 1.2141 C ... |
CHEMBL591665::en0_A3:R;A4:R | CHEMBL591665 | 0 | 1 | 50,417 | [
"\n RDKit 3D\n\n 20 20 0 0 0 0 0 0 0 0999 V2000\n -2.6756 0.9523 1.7557 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9316 0.0810 1.0330 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5090 0.2971 1.1961 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1287 -0.5498 0.1724 C ... |
CHEMBL581::en2_A3:S;A5:S;A17:R | CHEMBL581 | 2 | 5 | 50,418 | [
"\n RDKit 3D\n\n 64 66 0 0 0 0 0 0 0 0999 V2000\n -1.4948 3.3532 2.3812 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0164 2.1444 2.2514 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0385 1.3180 3.0518 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7001 2.1271 0.9474 C ... |
CHEMBL591665::en1_A3:S;A4:R | CHEMBL591665 | 1 | 1 | 50,423 | [
"\n RDKit 3D\n\n 20 20 0 0 0 0 0 0 0 0999 V2000\n 1.7400 2.1400 -1.3560 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5055 1.1662 -0.3423 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1844 1.4547 0.0649 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0275 0.2608 0.8205 C ... |
CHEMBL591118::en4_A10:S;A12:S;A14:S;A17:R | CHEMBL591118 | 4 | 1 | 50,424 | [
"\n RDKit 3D\n\n 55 58 0 0 0 0 0 0 0 0999 V2000\n 5.8586 -2.2647 1.8194 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6928 -1.2299 1.3005 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4801 -0.7950 0.7756 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5120 -1.7246 0.8100 C ... |
CHEMBL591665::en2_A3:R;A4:S | CHEMBL591665 | 2 | 1 | 50,425 | [
"\n RDKit 3D\n\n 20 20 0 0 0 0 0 0 0 0999 V2000\n -2.7232 -1.9343 -0.2538 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8796 -1.1454 -0.2682 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5551 -1.0864 -0.6584 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1868 0.1367 -0.5799 C ... |
CHEMBL589583::en3_A5:R;A15:S | CHEMBL589583 | 3 | 5 | 50,426 | [
"\n RDKit 3D\n\n 65 67 0 0 0 0 0 0 0 0999 V2000\n -3.8094 -4.3724 0.6645 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8784 -3.7426 1.7239 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3324 -2.3892 1.0176 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3070 -1.2346 1.6346 C ... |
CHEMBL589583::en2_A5:S;A15:S | CHEMBL589583 | 2 | 5 | 50,431 | [
"\n RDKit 3D\n\n 65 67 0 0 0 0 0 0 0 0999 V2000\n 4.3595 4.3416 2.8314 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4150 4.4808 1.8693 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5843 3.5845 1.5991 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0956 2.6756 0.6685 C ... |
CHEMBL588619::en0_A2:S;A7:R;A9:R;A10:R | CHEMBL588619 | 0 | 2 | 50,436 | [
"\n RDKit 3D\n\n 44 47 0 0 0 0 0 0 0 0999 V2000\n -3.2799 -0.4177 -2.7781 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2448 -1.0424 -1.4253 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0971 0.0584 -0.2204 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.9796 1.1836 -0.4290 C ... |
CHEMBL584::en1_A11:R;A20:R;A25:R;A30:R;A32:R | CHEMBL584 | 1 | 7 | 50,438 | [
"\n RDKit 3D\n\n 85 88 0 0 0 0 0 0 0 0999 V2000\n 6.4649 1.3310 -1.4798 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8399 2.4288 -1.1432 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5880 3.8355 -0.9875 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0346 3.7516 -1.0604 O ... |
CHEMBL592374::en0_A5:S;A9:R | CHEMBL592374 | 0 | 1 | 50,445 | [
"\n RDKit 3D\n\n 25 27 0 0 0 0 0 0 0 0999 V2000\n 5.0406 -0.2326 -0.7654 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4371 -0.3358 -0.3362 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7468 -1.2722 -0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4757 -1.2381 0.1808 C ... |
CHEMBL592374::en1_A5:R;A9:S | CHEMBL592374 | 1 | 1 | 50,446 | [
"\n RDKit 3D\n\n 25 27 0 0 0 0 0 0 0 0999 V2000\n -5.3562 -0.7813 0.2525 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5810 -0.7339 0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9828 -0.8580 -1.1220 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5464 -0.7011 -1.3361 C ... |
CHEMBL588619::en1_A2:R;A7:R;A9:R;A10:R | CHEMBL588619 | 1 | 2 | 50,447 | [
"\n RDKit 3D\n\n 44 47 0 0 0 0 0 0 0 0999 V2000\n 4.5598 -0.5851 -2.1017 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9127 0.1789 -1.4681 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5251 0.2530 -0.9975 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.3831 -1.0488 -0.1391 C ... |
CHEMBL591118::en1_A10:R;A12:S;A14:R;A17:R | CHEMBL591118 | 1 | 1 | 50,449 | [
"\n RDKit 3D\n\n 55 58 0 0 0 0 0 0 0 0999 V2000\n -7.0524 1.4918 0.6645 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2975 0.2552 0.1004 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9236 0.3451 0.2800 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0572 1.1401 1.0532 C ... |
CHEMBL588619::en2_A2:S;A7:S;A9:R;A10:R | CHEMBL588619 | 2 | 3 | 50,450 | [
"\n RDKit 3D\n\n 44 47 0 0 0 0 0 0 0 0999 V2000\n 5.1833 -0.0621 0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2929 -0.9897 -0.3671 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9008 -0.3826 -0.6616 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.6302 1.0733 -0.5141 C ... |
CHEMBL592::en0_A4:R;A9:S;A10:S | CHEMBL592 | 0 | 1 | 50,453 | [
"\n RDKit 3D\n\n 42 45 0 0 0 0 0 0 0 0999 V2000\n -3.0261 -2.4315 0.3706 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3930 -1.3050 0.2948 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0259 -0.4282 1.5920 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5385 0.2570 1.7360 C ... |
CHEMBL5314514::en1_A2:S;A7:R;A24:S;A27:R;A47:R;A51:S;A59:R;A60:R | CHEMBL5314514 | 1 | 18 | 50,454 | [
"\n RDKit 3D\n\n154162 0 0 0 0 0 0 0 0999 V2000\n 7.2037 -4.1514 -0.5699 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3479 -3.0535 -1.1185 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4320 -2.6444 -2.2093 C 0 0 1 0 0 0 0 0 0 0 0 0\n 6.4343 -3.8072 -3.2598 C ... |
CHEMBL591118::en0_A10:S;A12:S;A14:R;A17:R | CHEMBL591118 | 0 | 1 | 50,472 | [
"\n RDKit 3D\n\n 55 58 0 0 0 0 0 0 0 0999 V2000\n 6.2748 0.5901 2.3536 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9945 0.3544 1.1030 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7131 0.3560 0.7901 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7712 0.1907 1.7056 C ... |
CHEMBL590985::en0_A17:R | CHEMBL590985 | 0 | 13 | 50,473 | [
"\n RDKit 3D\n\n 69 72 0 0 0 0 0 0 0 0999 V2000\n 10.3129 3.4284 0.0682 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6070 2.1876 -0.1299 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9268 1.7716 -1.2956 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2803 0.6907 -1.6192 C ... |
CHEMBL591118::en3_A10:R;A12:R;A14:R;A17:R | CHEMBL591118 | 3 | 1 | 50,486 | [
"\n RDKit 3D\n\n 55 58 0 0 0 0 0 0 0 0999 V2000\n 6.5098 -1.8117 0.8902 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1611 -0.9192 0.2239 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8552 -0.4305 0.1831 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9616 -1.1894 0.8407 C ... |
CHEMBL564085::en3_A2:R;A4:R;A6:R;A7:R;A9:R;A11:S;A13:S;A16:S;A20:R;A25:S;A28:R;A33:R;A35:S;A40:S;A42:R;A47:S;A50:R;A52:R | CHEMBL564085 | 3 | 3 | 50,487 | [
"\n RDKit 3D\n\n124127 0 0 0 0 0 0 0 0999 V2000\n 1.6822 -4.9236 -2.2388 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7532 -4.1493 -1.8850 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2358 -3.8936 -0.5579 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.4216 -3.0976 0.3642 C ... |
CHEMBL573677::en1_A1:S | CHEMBL573677 | 1 | 12 | 50,490 | [
"\n RDKit 3D\n\n 75 78 0 0 0 0 0 0 0 0999 V2000\n 1.6978 -1.0572 -0.9419 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8147 -1.2262 0.3421 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.5552 -0.6375 1.6544 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5349 -1.7923 2.1926 C ... |
CHEMBL593430::en1_A1:S;A11:S | CHEMBL593430 | 1 | 1 | 50,502 | [
"\n RDKit 3D\n\n 32 32 0 0 0 0 0 0 0 0999 V2000\n -2.3696 1.9168 0.6508 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2742 0.8905 -0.0281 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.0447 0.8469 0.7481 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7796 -0.4292 0.0951 C ... |
CHEMBL59356::en0_A1:R | CHEMBL59356 | 0 | 2 | 50,503 | [
"\n RDKit 3D\n\n 37 38 0 0 0 0 0 0 0 0999 V2000\n -5.2814 -1.3975 -0.4021 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3767 -0.4601 -0.9239 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.9347 -0.5784 -0.9283 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6802 -0.8986 -0.8917 C ... |
CHEMBL593430::en0_A1:R;A3:S;A11:S | CHEMBL593430 | 0 | 1 | 50,505 | [
"\n RDKit 3D\n\n 32 32 0 0 0 0 0 0 0 0999 V2000\n -1.4779 2.0916 0.3738 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4079 0.4491 0.9692 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.0073 0.2082 1.4538 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7434 -0.6485 0.3112 C ... |
CHEMBL589583::en0_A5:S;A15:R | CHEMBL589583 | 0 | 6 | 50,506 | [
"\n RDKit 3D\n\n 65 67 0 0 0 0 0 0 0 0999 V2000\n -4.3270 -4.0238 0.7953 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5115 -2.7334 1.0687 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3121 -1.7402 0.7964 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8900 -1.5938 -0.4834 C ... |
CHEMBL594621::en1_A5:R | CHEMBL594621 | 1 | 3 | 50,512 | [
"\n RDKit 3D\n\n 55 54 0 0 0 0 0 0 0 0999 V2000\n 5.6326 -3.6925 0.2143 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4976 -2.5399 -0.3520 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6774 -1.1700 0.6323 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5148 0.1526 -0.0204 C ... |
CHEMBL592::en2_A4:S;A9:R;A10:S | CHEMBL592 | 2 | 1 | 50,515 | [
"\n RDKit 3D\n\n 42 45 0 0 0 0 0 0 0 0999 V2000\n 0.2735 3.5661 0.1575 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6401 1.9691 0.0512 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0955 1.6818 -1.1842 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6907 0.2361 -1.4777 C ... |
CHEMBL592::en3_A4:R;A9:S;A10:R | CHEMBL592 | 3 | 1 | 50,516 | [
"\n RDKit 3D\n\n 42 45 0 0 0 0 0 0 0 0999 V2000\n -1.9554 3.3603 -0.6219 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7818 1.7381 -0.3200 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7148 1.1766 -1.5546 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4217 0.2125 -1.6662 C ... |
CHEMBL59356::en1_A1:S | CHEMBL59356 | 1 | 1 | 50,517 | [
"\n RDKit 3D\n\n 37 38 0 0 0 0 0 0 0 0999 V2000\n 4.2717 0.8329 1.8994 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9642 -0.5536 1.1262 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.6511 -0.1639 0.5888 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6687 -0.0352 0.0494 C ... |
CHEMBL593430::en3_A1:R;A11:R | CHEMBL593430 | 3 | 1 | 50,518 | [
"\n RDKit 3D\n\n 32 32 0 0 0 0 0 0 0 0999 V2000\n -2.0645 -1.7211 1.1080 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8181 -1.0690 -0.0456 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.3774 -0.9480 -0.6411 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5451 0.1502 -0.0194 C ... |
CHEMBL592868::en3_A3:R;A7:S;A8:R;A18:R;A21:S | CHEMBL592868 | 3 | 1 | 50,519 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n -6.0021 0.9437 2.0252 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5857 0.2553 1.8375 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4652 0.0590 1.5533 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0306 -0.4673 1.3075 C ... |
CHEMBL592::en1_A4:S;A9:S;A10:S | CHEMBL592 | 1 | 1 | 50,520 | [
"\n RDKit 3D\n\n 42 45 0 0 0 0 0 0 0 0999 V2000\n -1.2211 3.7898 0.3672 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4764 2.1937 0.4501 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4977 1.7599 1.7472 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3903 0.5999 1.9154 C ... |
CHEMBL590985::en1_A17:S | CHEMBL590985 | 1 | 9 | 50,521 | [
"\n RDKit 3D\n\n 69 72 0 0 0 0 0 0 0 0999 V2000\n 11.2702 2.5951 1.7486 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1246 2.1089 1.4054 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4162 3.3871 1.0015 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2847 3.1147 0.5587 C ... |
CHEMBL600::en0_A4:S | CHEMBL600 | 0 | 1 | 50,530 | [
"\n RDKit 3D\n\n 19 18 0 0 0 0 0 0 0 0999 V2000\n 2.5655 0.5842 0.1147 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3553 0.0653 -0.4839 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1990 0.2738 -1.6584 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4459 0.0121 0.4096 N ... |
CHEMBL600::en1_A4:R | CHEMBL600 | 1 | 1 | 50,531 | [
"\n RDKit 3D\n\n 19 18 0 0 0 0 0 0 0 0999 V2000\n 2.5566 -0.2876 0.6493 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2055 -0.1185 1.0213 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8446 0.4807 2.1255 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4997 -0.0645 -0.0333 N ... |
CHEMBL594621::en3_A5:R | CHEMBL594621 | 3 | 6 | 50,532 | [
"\n RDKit 3D\n\n 55 54 0 0 0 0 0 0 0 0999 V2000\n 8.1846 -0.7545 -0.3734 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9233 0.4254 -0.8225 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4557 0.9470 -0.7761 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0224 1.1231 0.6406 C ... |
CHEMBL584::en0_A11:S;A20:R;A25:R;A30:R;A32:R | CHEMBL584 | 0 | 8 | 50,538 | [
"\n RDKit 3D\n\n 85 88 0 0 0 0 0 0 0 0999 V2000\n 2.6586 -1.5232 -2.8585 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1328 -1.6298 -2.1921 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1486 -2.2613 -2.7160 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8612 -3.1872 -3.6842 O ... |
CHEMBL594621::en0_A5:S | CHEMBL594621 | 0 | 6 | 50,546 | [
"\n RDKit 3D\n\n 55 54 0 0 0 0 0 0 0 0999 V2000\n -6.4920 0.2672 2.1766 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3801 0.7872 1.3540 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0341 0.7896 -0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7253 1.5339 -0.6061 C ... |
CHEMBL591118::en2_A10:S;A12:R;A14:R;A17:R | CHEMBL591118 | 2 | 1 | 50,552 | [
"\n RDKit 3D\n\n 55 58 0 0 0 0 0 0 0 0999 V2000\n -7.1604 1.4626 0.5806 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4505 0.0148 0.5411 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0813 0.2023 0.2832 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1887 1.2739 0.1226 C ... |
CHEMBL564085::en1_A2:S;A4:R;A6:S;A7:S;A9:R;A11:S;A13:R;A16:R;A20:S;A25:R;A28:R;A33:R;A35:R;A40:R;A42:R;A47:R;A50:R;A52:S | CHEMBL564085 | 1 | 4 | 50,553 | [
"\n RDKit 3D\n\n124127 0 0 0 0 0 0 0 0999 V2000\n 6.9865 -2.9713 1.8799 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7054 -2.2391 0.9967 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3682 -2.0605 0.6461 C 0 0 1 0 0 0 0 0 0 0 0 0\n 4.5569 -1.4735 1.7292 C ... |
CHEMBL593430::en2_A1:R;A3:R;A11:S | CHEMBL593430 | 2 | 1 | 50,557 | [
"\n RDKit 3D\n\n 32 32 0 0 0 0 0 0 0 0999 V2000\n -2.2428 1.9943 -0.8519 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0495 1.0511 -0.0142 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.0496 0.5461 -0.9579 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7503 -0.5455 -0.0947 C ... |
CHEMBL584::en3_A11:R;A20:S;A25:R;A30:R;A32:R | CHEMBL584 | 3 | 10 | 50,558 | [
"\n RDKit 3D\n\n 85 88 0 0 0 0 0 0 0 0999 V2000\n 5.5019 1.6694 -0.4363 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6641 2.2676 -1.1995 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1895 3.1936 -2.3048 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6102 3.0981 -2.5606 O ... |
CHEMBL592868::en2_A3:S;A7:S;A8:R;A18:R;A21:S | CHEMBL592868 | 2 | 1 | 50,568 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n 3.7143 1.1525 3.0248 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4984 0.5872 1.7634 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2386 0.5065 0.6327 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0955 0.0963 -0.7645 C ... |
CHEMBL594621::en4_A5:S | CHEMBL594621 | 4 | 5 | 50,569 | [
"\n RDKit 3D\n\n 55 54 0 0 0 0 0 0 0 0999 V2000\n -7.2958 3.1682 1.5130 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7766 1.5558 1.6221 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7073 0.7046 1.2737 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1429 0.7525 -0.1786 C ... |
CHEMBL596186::en2_A5:R;A7:S;A14:R;A16:S | CHEMBL596186 | 2 | 2 | 50,574 | [
"\n RDKit 3D\n\n 35 36 0 0 0 0 0 0 0 0999 V2000\n -4.9560 2.2589 0.4785 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7072 1.3886 0.5230 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9241 1.5844 -0.7335 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6881 0.8317 -0.7298 C ... |
CHEMBL594621::en2_A5:S | CHEMBL594621 | 2 | 9 | 50,576 | [
"\n RDKit 3D\n\n 55 54 0 0 0 0 0 0 0 0999 V2000\n -6.8398 -0.6799 1.1293 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1368 -0.2781 -0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5852 0.0682 0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7816 -1.3159 0.0204 C ... |
CHEMBL592868::en0_A3:S;A7:R;A8:R;A18:R;A21:S | CHEMBL592868 | 0 | 1 | 50,585 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n 5.5184 -1.8145 1.0960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5448 -1.1097 0.8122 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6700 -0.1694 0.4969 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7230 0.7354 0.0885 C ... |
CHEMBL592868::en1_A3:R;A7:R;A8:R;A18:R;A21:S | CHEMBL592868 | 1 | 1 | 50,586 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n -6.3790 1.4875 0.1944 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0446 0.5575 0.3147 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9776 0.1732 0.2726 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6365 -0.5901 0.3941 C ... |
CHEMBL592868::en4_A3:S;A7:R;A8:S;A18:R;A21:S | CHEMBL592868 | 4 | 1 | 50,587 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n -5.9243 -1.4262 2.0876 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8250 -1.3195 1.2044 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9250 -0.8466 0.4146 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8654 -0.5727 -0.6252 C ... |
CHEMBL596186::en3_A5:S;A7:S;A14:R;A16:S | CHEMBL596186 | 3 | 1 | 50,588 | [
"\n RDKit 3D\n\n 35 36 0 0 0 0 0 0 0 0999 V2000\n 5.2555 2.1570 -0.3716 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1751 1.3376 -0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9874 2.2696 -0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9389 1.5394 0.2120 C ... |
CHEMBL596186::en4_A5:R;A7:R;A14:S;A16:S | CHEMBL596186 | 4 | 1 | 50,589 | [
"\n RDKit 3D\n\n 35 36 0 0 0 0 0 0 0 0999 V2000\n -4.2389 2.9935 -0.7978 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3458 1.7669 -0.4085 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6946 0.9691 0.4843 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7154 -0.0598 0.7069 C ... |
CHEMBL601719::en0_A1:S | CHEMBL601719 | 0 | 5 | 50,590 | [
"\n RDKit 3D\n\n 52 55 0 0 0 0 0 0 0 0999 V2000\n 3.9651 -2.1488 -0.3636 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2763 -1.0369 -0.0638 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.1882 -0.1252 -1.2984 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1907 -0.3947 -2.1104 C ... |
CHEMBL602070::en2_A9:R;A17:R | CHEMBL602070 | 2 | 3 | 50,595 | [
"\n RDKit 3D\n\n 53 57 0 0 0 0 0 0 0 0999 V2000\n -0.9348 -1.3728 -2.8145 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4666 -1.2918 -2.0541 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7471 -0.1319 -1.1132 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1071 0.7858 -0.5245 C ... |
CHEMBL584::en2_A11:S;A20:S;A25:R;A30:R;A32:R | CHEMBL584 | 2 | 10 | 50,598 | [
"\n RDKit 3D\n\n 85 88 0 0 0 0 0 0 0 0999 V2000\n 2.5117 -2.2635 0.8904 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4363 -3.0141 -0.3946 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4495 -4.1872 -0.5706 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5493 -5.0823 0.4835 O ... |
CHEMBL601719::en1_A1:R | CHEMBL601719 | 1 | 5 | 50,608 | [
"\n RDKit 3D\n\n 52 55 0 0 0 0 0 0 0 0999 V2000\n -4.5461 2.4423 1.2507 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2843 1.2992 1.1007 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.1696 0.6425 2.1996 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0736 -0.3272 2.2055 C ... |
CHEMBL596186::en0_A5:R;A7:R;A14:R;A16:S | CHEMBL596186 | 0 | 2 | 50,613 | [
"\n RDKit 3D\n\n 35 36 0 0 0 0 0 0 0 0999 V2000\n -5.5850 0.2197 -1.3779 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3202 -0.0423 -0.6319 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1179 0.5238 0.6960 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7913 0.3729 1.2138 C ... |
CHEMBL603469::en1_A1:R;A3:S;A5:S | CHEMBL603469 | 1 | 1 | 50,615 | [
"\n RDKit 3D\n\n 54 61 0 0 0 0 0 0 0 0999 V2000\n 2.8586 0.6702 -1.9590 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0597 -0.1446 -0.7754 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.5620 -1.1155 -1.3141 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3020 -2.0652 -0.3037 C ... |
CHEMBL603830::en0_A7:R | CHEMBL603830 | 0 | 2 | 50,616 | [
"\n RDKit 3D\n\n 38 39 0 0 0 0 0 0 0 0999 V2000\n 4.6064 -2.3870 -0.1564 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1375 -1.1808 -0.2482 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6445 -0.9492 -0.1666 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3025 0.3504 -0.3271 O ... |
CHEMBL596186::en1_A5:S;A7:R;A14:R;A16:S | CHEMBL596186 | 1 | 1 | 50,618 | [
"\n RDKit 3D\n\n 35 36 0 0 0 0 0 0 0 0999 V2000\n 3.5779 2.2274 2.0605 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8737 1.1372 1.5418 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6299 0.0902 2.1638 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9057 -0.7795 1.4622 C ... |
CHEMBL603830::en1_A7:S | CHEMBL603830 | 1 | 2 | 50,619 | [
"\n RDKit 3D\n\n 38 39 0 0 0 0 0 0 0 0999 V2000\n -2.5929 -2.2668 -1.2023 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6920 -1.8101 -0.4014 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2710 -0.6190 0.7098 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6296 0.5457 0.2126 O ... |
CHEMBL602070::en3_A9:S;A17:R | CHEMBL602070 | 3 | 5 | 50,621 | [
"\n RDKit 3D\n\n 53 57 0 0 0 0 0 0 0 0999 V2000\n 1.0154 -2.5807 1.0531 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2565 -2.2733 0.7917 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7436 -0.8934 1.2045 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0628 0.0371 2.0877 C ... |
CHEMBL602070::en1_A9:S;A17:S | CHEMBL602070 | 1 | 3 | 50,626 | [
"\n RDKit 3D\n\n 53 57 0 0 0 0 0 0 0 0999 V2000\n -0.6465 -2.6979 0.8978 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7669 -2.2022 0.9669 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9616 -0.6589 1.0523 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0706 0.2896 1.1554 C ... |
CHEMBL602070::en0_A9:R;A17:S | CHEMBL602070 | 0 | 5 | 50,629 | [
"\n RDKit 3D\n\n 53 57 0 0 0 0 0 0 0 0999 V2000\n -0.4802 -3.5638 0.8591 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3664 -2.7051 0.5407 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0017 -1.3803 -0.1369 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4697 -1.1553 -0.6453 C ... |
CHEMBL584059::en0_A3:R;A6:R;A9:R | CHEMBL584059 | 0 | 2 | 50,634 | [
"\n RDKit 3D\n\n 45 48 0 0 0 0 0 0 0 0999 V2000\n 4.9184 -1.1134 -0.2665 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7561 -0.7081 0.2486 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0330 0.0503 -0.8590 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9844 0.9763 -0.4511 C ... |
CHEMBL603469::en2_A1:S;A3:R;A5:R | CHEMBL603469 | 2 | 1 | 50,636 | [
"\n RDKit 3D\n\n 54 61 0 0 0 0 0 0 0 0999 V2000\n 2.9667 -0.8487 -1.6697 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0960 -0.2708 -0.6573 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.7871 1.1241 -1.3512 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4479 2.0867 -0.4528 C ... |
CHEMBL603469::en0_A1:S;A3:R;A5:S | CHEMBL603469 | 0 | 1 | 50,637 | [
"\n RDKit 3D\n\n 54 61 0 0 0 0 0 0 0 0999 V2000\n 2.9643 1.2591 1.5145 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9829 0.2526 0.8887 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.7749 -0.6449 1.7487 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6264 -1.8384 0.9955 C ... |
CHEMBL604608::en1_A2:R;A4:R;A8:R;A10:S | CHEMBL604608 | 1 | 1 | 50,638 | [
"\n RDKit 3D\n\n 24 24 0 0 0 0 0 0 0 0999 V2000\n -3.2025 1.3363 0.3181 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4025 -0.0520 0.6102 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3741 -0.1143 -0.5290 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.3849 0.9199 -0.7232 O ... |
CHEMBL604608::en0_A2:S;A4:R;A8:R;A10:S | CHEMBL604608 | 0 | 1 | 50,639 | [
"\n RDKit 3D\n\n 24 24 0 0 0 0 0 0 0 0999 V2000\n 2.8891 0.1201 1.2634 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2422 -0.6049 0.2982 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1294 0.5392 -0.1311 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.1616 0.4258 0.8361 O ... |
CHEMBL604608::en3_A2:R;A4:S;A8:R;A10:S | CHEMBL604608 | 3 | 1 | 50,640 | [
"\n RDKit 3D\n\n 24 24 0 0 0 0 0 0 0 0999 V2000\n 2.7710 -1.5801 0.4004 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4208 -0.4627 0.3266 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2079 -0.1971 -0.5764 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.3044 -1.1016 -0.0128 O ... |
CHEMBL604608::en2_A2:S;A4:S;A8:R;A10:S | CHEMBL604608 | 2 | 1 | 50,641 | [
"\n RDKit 3D\n\n 24 24 0 0 0 0 0 0 0 0999 V2000\n 3.1780 -0.8128 -0.2359 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9867 -1.5752 -0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0378 -0.5110 0.7602 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.2084 -1.0505 0.6042 O ... |
CHEMBL564085::en4_A2:S;A4:S;A6:R;A7:S;A9:R;A11:R;A13:R;A16:R;A20:S;A25:S;A28:R;A33:R;A35:R;A40:S;A42:S;A47:S;A50:S;A52:R | CHEMBL564085 | 4 | 4 | 50,642 | [
"\n RDKit 3D\n\n124127 0 0 0 0 0 0 0 0999 V2000\n -2.5527 6.7455 -3.1020 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8663 6.7188 -1.7381 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9059 5.8107 -0.8988 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.7620 4.7121 -1.2050 C ... |
CHEMBL584::en4_A11:S;A20:R;A25:S;A30:R;A32:R | CHEMBL584 | 4 | 8 | 50,646 | [
"\n RDKit 3D\n\n 85 88 0 0 0 0 0 0 0 0999 V2000\n 2.6911 -4.7125 0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3167 -4.1705 1.4027 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7458 -4.6835 2.5259 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7422 -6.0754 2.5672 O ... |
CHEMBL584059::en1_A3:S;A6:R;A9:S | CHEMBL584059 | 1 | 2 | 50,654 | [
"\n RDKit 3D\n\n 45 48 0 0 0 0 0 0 0 0999 V2000\n 4.9347 -0.7001 0.8848 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3967 0.4128 1.0218 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9807 0.6090 0.9511 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4809 0.0852 -0.4041 C ... |
CHEMBL604608::en4_A2:S;A4:R;A8:S;A10:S | CHEMBL604608 | 4 | 1 | 50,656 | [
"\n RDKit 3D\n\n 24 24 0 0 0 0 0 0 0 0999 V2000\n -2.1973 -0.5471 -2.7882 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9566 -1.1014 -1.3391 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2068 0.1786 -0.5133 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.2099 0.2841 -0.9688 O ... |
CHEMBL601773::en4_A3:S;A7:R;A9:S;A20:S;A25:R;A27:S;A34:S | CHEMBL601773 | 4 | 4 | 50,657 | [
"\n RDKit 3D\n\n 86 93 0 0 0 0 0 0 0 0999 V2000\n 2.3612 1.5964 3.5546 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9630 1.1569 3.3978 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3453 0.7233 4.6145 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8912 0.4541 2.1371 C ... |
CHEMBL605846::en0_A12:R | CHEMBL605846 | 0 | 3 | 50,661 | [
"\n RDKit 3D\n\n 54 56 0 0 0 0 0 0 0 0999 V2000\n 7.2310 1.4816 1.4930 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6391 0.0667 1.7724 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3399 0.2280 1.4574 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8265 -1.0632 1.5469 C ... |
CHEMBL595573::en1_A3:S;A6:S | CHEMBL595573 | 1 | 4 | 50,664 | [
"\n RDKit 3D\n\n 49 53 0 0 0 0 0 0 0 0999 V2000\n -6.0076 -2.8641 2.3565 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3421 -2.3063 1.7328 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9886 -2.1485 1.4914 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4507 -1.1519 0.5897 C ... |
CHEMBL595573::en0_A3:R;A6:R | CHEMBL595573 | 0 | 3 | 50,668 | [
"\n RDKit 3D\n\n 49 53 0 0 0 0 0 0 0 0999 V2000\n -6.0477 -0.5989 3.3003 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5538 -0.6759 2.2834 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2169 -0.4152 1.9628 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9063 -0.2727 0.5457 C ... |
CHEMBL605846::en1_A12:S | CHEMBL605846 | 1 | 4 | 50,671 | [
"\n RDKit 3D\n\n 54 56 0 0 0 0 0 0 0 0999 V2000\n 7.5711 0.2676 1.4346 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8091 -1.0443 1.4274 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6257 -0.6625 0.8193 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2032 0.5164 0.3665 C ... |
CHEMBL60550::en4_A3:R;A7:S;A27:S;A35:S | CHEMBL60550 | 4 | 9 | 50,675 | [
"\n RDKit 3D\n\n 91 93 0 0 0 0 0 0 0 0999 V2000\n -0.6937 -3.3295 -0.9187 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5285 -2.8325 -2.0514 S 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4758 -1.3200 -2.8086 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3847 -0.0316 -2.0223 C ... |
CHEMBL606::en4_A4:S;A10:S;A11:S;A16:R | CHEMBL606 | 4 | 7 | 50,684 | [
"\n RDKit 3D\n\n 65 65 0 0 0 0 0 0 0 0999 V2000\n -7.6472 -0.6954 0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1194 0.4188 -0.4206 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7310 0.5186 -1.1155 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4588 0.5154 -0.1408 C ... |
CHEMBL606::en3_A4:R;A10:R;A11:R;A16:R | CHEMBL606 | 3 | 2 | 50,691 | [
"\n RDKit 3D\n\n 65 65 0 0 0 0 0 0 0 0999 V2000\n -8.4363 -2.7735 -0.1699 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.2433 -1.7473 0.8376 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8014 -0.9365 0.8630 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2386 -0.4958 -0.5023 C ... |
CHEMBL607400::en2_A3:R;A8:S | CHEMBL607400 | 2 | 1 | 50,693 | [
"\n RDKit 3D\n\n 35 35 0 0 0 0 0 0 0 0999 V2000\n 4.1167 0.7314 1.3755 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9117 0.5524 0.6720 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8385 -0.4037 -0.2733 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5566 -0.6902 -0.9230 C ... |
CHEMBL605525::en3_A2:S;A12:S;A14:S;A15:R;A26:R;A28:S | CHEMBL605525 | 3 | 1 | 50,694 | [
"\n RDKit 3D\n\n 74 76 0 0 0 0 0 0 0 0999 V2000\n -9.1100 -1.1278 0.2218 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.8086 -0.9031 0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5681 -1.0180 0.8555 C 0 0 1 0 0 0 0 0 0 0 0 0\n -5.5726 -1.8947 0.1778 O ... |
CHEMBL606::en0_A4:S;A10:S;A11:R;A16:R | CHEMBL606 | 0 | 6 | 50,695 | [
"\n RDKit 3D\n\n 65 65 0 0 0 0 0 0 0 0999 V2000\n 7.3932 -1.2722 -0.7558 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0064 -1.1897 -0.9205 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1868 -1.0303 0.3532 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5481 0.0726 1.3309 C ... |
CHEMBL607400::en3_A3:S;A8:S | CHEMBL607400 | 3 | 1 | 50,701 | [
"\n RDKit 3D\n\n 35 35 0 0 0 0 0 0 0 0999 V2000\n 4.3713 1.1871 0.6281 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1251 0.2606 0.6124 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4728 0.7435 -0.7013 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2229 0.0088 -0.9673 C ... |
CHEMBL607400::en0_A3:R;A8:R | CHEMBL607400 | 0 | 1 | 50,702 | [
"\n RDKit 3D\n\n 35 35 0 0 0 0 0 0 0 0999 V2000\n 4.0916 0.5780 1.1892 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0897 0.9155 0.3706 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5482 0.0819 -0.5708 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9109 -1.1104 0.0882 C ... |
CHEMBL606::en1_A4:R;A10:S;A11:R;A16:R | CHEMBL606 | 1 | 5 | 50,703 | [
"\n RDKit 3D\n\n 65 65 0 0 0 0 0 0 0 0999 V2000\n 5.1779 -3.4487 -0.2216 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7428 -3.6928 -0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1835 -2.8511 -1.4160 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3807 -1.3587 -1.5005 C ... |
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