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 |
|---|---|---|---|---|---|
CHEMBL1909065::en4_A2:S;A3:S;A6:S;A8:S;A15:S;A16:R;A18:R;A20:S;A23:R;A25:R;A28:R;A30:R;A32:S;A33:S;A35:S;A38:R;A41:R;A44:R;A46:R;A48:R;A51:S;A54:S;A60:R;A62:R | CHEMBL1909065 | 4 | 5 | 12,592 | [
"\n RDKit 3D\n\n144150 0 0 0 0 0 0 0 0999 V2000\n 8.1573 -1.8751 2.0373 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6208 -1.8292 0.8955 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9362 -0.3993 0.7740 C 0 0 1 0 0 0 0 0 0 0 0 0\n 7.8745 0.8369 0.5523 C ... |
CHEMBL2051959::en0_A5:S | CHEMBL2051959 | 0 | 4 | 12,597 | [
"\n RDKit 3D\n\n 45 46 0 0 0 0 0 0 0 0999 V2000\n 6.8035 -0.1045 -1.6032 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4308 0.9078 -0.7007 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5899 0.7362 0.3616 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3734 0.6639 0.0921 C ... |
CHEMBL1975551::en0_A4:R;A7:R;A9:S;A15:R;A20:R;A23:S;A28:S;A29:R;A39:R;A42:S;A46:R;A48:R | CHEMBL1975551 | 0 | 5 | 12,601 | [
"\n RDKit 3D\n\n127133 0 0 0 0 0 0 0 0999 V2000\n -2.8627 4.5477 3.1243 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0843 3.0637 3.5882 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3369 3.1059 4.5281 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2675 2.2942 2.6771 O ... |
CHEMBL1909065::en0_A2:R;A3:S;A6:S;A8:S;A15:S;A16:S;A18:R;A20:S;A23:S;A25:S;A28:S;A30:R;A32:R;A33:R;A35:S;A38:S;A41:R;A44:R;A46:S;A48:S;A51:R;A54:R;A60:R;A62:S | CHEMBL1909065 | 0 | 5 | 12,606 | [
"\n RDKit 3D\n\n144150 0 0 0 0 0 0 0 0999 V2000\n 4.1200 -2.6208 1.3608 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2443 -1.8674 1.3972 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8777 -1.5118 0.1215 C 0 0 2 0 0 0 0 0 0 0 0 0\n 7.3110 -2.2993 0.0857 C ... |
CHEMBL2048028::en0_A10:S | CHEMBL2048028 | 0 | 6 | 12,611 | [
"\n RDKit 3D\n\n 65 69 0 0 0 0 0 0 0 0999 V2000\n -9.3768 3.2022 -0.3925 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6343 2.2771 1.2471 S 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5341 3.3319 1.7120 O 0 0 0 0 0 0 0 0 0 0 0 0\n -9.6224 2.1944 2.1146 O ... |
CHEMBL2023898::en1_A5:R;A12:R;A29:S;A36:R | CHEMBL2023898 | 1 | 11 | 12,617 | [
"\n RDKit 3D\n\n104109 0 0 0 0 0 0 0 0999 V2000\n -9.5740 -4.5804 -1.8901 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.9413 -3.4777 -1.4406 O 0 0 0 0 0 0 0 0 0 0 0 0\n -9.0814 -2.5253 -0.6856 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.9242 -2.9346 -0.3053 O ... |
CHEMBL1975551::en2_A4:R;A7:R;A9:S;A15:S;A20:R;A23:R;A28:R;A29:R;A39:S;A42:R;A46:S;A48:S | CHEMBL1975551 | 2 | 5 | 12,628 | [
"\n RDKit 3D\n\n127133 0 0 0 0 0 0 0 0999 V2000\n -1.3755 4.6909 2.6189 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4182 3.3162 3.6466 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6584 3.5805 4.8106 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0460 2.3584 2.9704 O ... |
CHEMBL2037511::en3_A2:R;A4:S;A8:R;A21:S | CHEMBL2037511 | 3 | 4 | 12,633 | [
"\n RDKit 3D\n\n 76 80 0 0 0 0 0 0 0 0999 V2000\n -1.7734 5.5838 0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4119 3.8972 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0493 3.8457 -0.4775 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.1443 3.9854 0.6510 C ... |
CHEMBL2048484::en1_A5:R;A7:R;A10:R;A12:R;A14:S | CHEMBL2048484 | 1 | 4 | 12,637 | [
"\n RDKit 3D\n\n 56 59 0 0 0 0 0 0 0 0999 V2000\n 1.1214 0.6609 -3.8395 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0836 0.3846 -2.7483 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8297 1.6191 -2.6981 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8004 1.5443 -1.8092 C ... |
CHEMBL2048484::en0_A5:S;A7:R;A10:R;A12:R;A14:S | CHEMBL2048484 | 0 | 3 | 12,641 | [
"\n RDKit 3D\n\n 56 59 0 0 0 0 0 0 0 0999 V2000\n 0.7995 1.8816 -1.6689 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1905 0.9112 -0.8680 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2656 0.6761 -1.5822 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1946 -0.0795 -0.9753 C ... |
CHEMBL1975551::en4_A4:R;A7:R;A9:R;A15:S;A20:S;A23:R;A28:R;A29:S;A39:R;A42:S;A46:R;A48:S | CHEMBL1975551 | 4 | 5 | 12,644 | [
"\n RDKit 3D\n\n127133 0 0 0 0 0 0 0 0999 V2000\n -3.0303 -5.5316 0.3432 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0310 -4.5071 -0.4145 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9441 -3.9660 -1.0929 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7906 -3.5969 -0.3446 O ... |
CHEMBL20210::en3_A7:R;A9:R;A18:S;A22:R | CHEMBL20210 | 3 | 10 | 12,649 | [
"\n RDKit 3D\n\n 82 84 0 0 0 0 0 0 0 0999 V2000\n -2.1928 5.1013 3.4228 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1372 4.7538 2.0121 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1044 3.5983 1.6115 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1932 2.9092 1.7141 C ... |
CHEMBL2057236::en3_A3:R;A12:S;A26:S;A37:S;A39:R | CHEMBL2057236 | 3 | 1 | 12,659 | [
"\n RDKit 3D\n\n 71 75 0 0 0 0 0 0 0 0999 V2000\n -6.8246 -2.5045 1.2469 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7708 -1.6270 1.4382 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0528 -0.5009 2.5176 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3524 -0.8094 0.1611 C ... |
CHEMBL2057236::en1_A3:R;A12:R;A26:S;A37:S;A39:R | CHEMBL2057236 | 1 | 1 | 12,660 | [
"\n RDKit 3D\n\n 71 75 0 0 0 0 0 0 0 0999 V2000\n -6.3524 -2.1277 -0.1189 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8193 -2.2824 -0.1115 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3096 -2.9532 -1.1548 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1292 -0.7673 -0.1372 C ... |
CHEMBL2048484::en3_A5:R;A7:S;A10:R;A12:R;A14:S | CHEMBL2048484 | 3 | 3 | 12,661 | [
"\n RDKit 3D\n\n 56 59 0 0 0 0 0 0 0 0999 V2000\n 0.9831 -1.6533 -2.6627 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0547 -1.4861 -1.5196 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7382 -2.2493 -0.9860 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6144 -1.9962 -0.0363 C ... |
CHEMBL2048484::en4_A5:S;A7:R;A10:S;A12:R;A14:S | CHEMBL2048484 | 4 | 4 | 12,664 | [
"\n RDKit 3D\n\n 56 59 0 0 0 0 0 0 0 0999 V2000\n 1.0545 -1.4436 3.1962 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0559 -1.2254 2.3548 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0235 -0.3199 2.8226 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9551 0.0441 1.9733 C ... |
CHEMBL1909065::en2_A2:S;A3:S;A6:S;A8:R;A15:R;A16:R;A18:R;A20:R;A23:S;A25:S;A28:R;A30:S;A32:S;A33:S;A35:S;A38:R;A41:S;A44:S;A46:R;A48:R;A51:R;A54:R;A60:S;A62:S | CHEMBL1909065 | 2 | 8 | 12,668 | [
"\n RDKit 3D\n\n144150 0 0 0 0 0 0 0 0999 V2000\n 8.8409 0.4650 3.6653 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6366 0.0042 2.4168 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7301 1.0975 1.8133 C 0 0 1 0 0 0 0 0 0 0 0 0\n 8.4373 2.4041 1.3806 C ... |
CHEMBL1975551::en1_A4:R;A7:S;A9:S;A15:S;A20:R;A23:R;A28:S;A29:R;A39:S;A42:S;A46:S;A48:R | CHEMBL1975551 | 1 | 5 | 12,676 | [
"\n RDKit 3D\n\n127133 0 0 0 0 0 0 0 0999 V2000\n -1.7914 4.1490 -4.4783 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6820 3.4437 -2.9636 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0332 4.2594 -1.9973 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0483 2.3875 -2.9161 O ... |
CHEMBL2051956::en1_A35:S | CHEMBL2051956 | 1 | 6 | 12,681 | [
"\n RDKit 3D\n\n 84 88 0 0 0 0 0 0 0 0999 V2000\n 9.4079 -0.7083 -1.7076 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1232 -1.2570 -1.7095 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2611 -0.1501 -1.2229 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6844 0.8621 -0.7285 O ... |
CHEMBL2064455::en4_A5:S;A11:S;A13:S | CHEMBL2064455 | 4 | 1 | 12,687 | [
"\n RDKit 3D\n\n 30 31 0 0 0 0 0 0 0 0999 V2000\n 4.5265 1.1955 0.6098 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4203 0.5323 0.3129 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3963 -0.0677 -0.8948 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2466 -0.5326 -1.2580 C ... |
CHEMBL2064455::en3_A5:R;A11:R;A13:R | CHEMBL2064455 | 3 | 1 | 12,688 | [
"\n RDKit 3D\n\n 30 31 0 0 0 0 0 0 0 0999 V2000\n 4.8085 0.1339 -0.6565 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6429 -0.2245 -0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9245 1.0288 0.5053 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7017 0.7516 0.7552 C ... |
CHEMBL2048484::en2_A5:S;A7:S;A10:R;A12:R;A14:S | CHEMBL2048484 | 2 | 4 | 12,689 | [
"\n RDKit 3D\n\n 56 59 0 0 0 0 0 0 0 0999 V2000\n 1.4289 2.4896 -2.6424 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3270 1.8463 -1.7424 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4856 3.0070 -1.1727 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5066 2.5970 -0.4357 C ... |
CHEMBL2057236::en0_A3:S;A12:R;A26:S;A37:S;A39:R | CHEMBL2057236 | 0 | 1 | 12,693 | [
"\n RDKit 3D\n\n 71 75 0 0 0 0 0 0 0 0999 V2000\n 5.5910 2.4491 0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2631 1.5255 1.3041 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9093 2.2399 2.5052 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2325 0.2580 1.1852 C ... |
CHEMBL2057236::en4_A3:S;A12:R;A26:R;A37:S;A39:R | CHEMBL2057236 | 4 | 1 | 12,694 | [
"\n RDKit 3D\n\n 71 75 0 0 0 0 0 0 0 0999 V2000\n -7.6565 -0.2806 -1.6442 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1674 -0.1282 -1.4080 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9108 1.5168 -1.5046 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3948 -0.6669 -0.3544 C ... |
CHEMBL2057236::en2_A3:S;A12:S;A26:S;A37:S;A39:R | CHEMBL2057236 | 2 | 1 | 12,695 | [
"\n RDKit 3D\n\n 71 75 0 0 0 0 0 0 0 0999 V2000\n -6.4213 -1.8376 -0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7361 -1.4630 1.2603 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4869 -1.5608 2.4339 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2242 0.1118 1.1637 C ... |
CHEMBL2064455::en0_A5:S;A11:S;A13:R | CHEMBL2064455 | 0 | 1 | 12,696 | [
"\n RDKit 3D\n\n 30 31 0 0 0 0 0 0 0 0999 V2000\n 4.5933 -0.1369 0.9748 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4816 -0.3575 0.4654 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3998 -0.8770 -0.7962 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2633 -0.8880 -1.3849 C ... |
CHEMBL206468::en0_A2:S;A6:S;A8:R | CHEMBL206468 | 0 | 1 | 12,697 | [
"\n RDKit 3D\n\n 23 23 0 0 0 0 0 0 0 0999 V2000\n 2.1998 -0.2588 1.4143 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2197 -0.4296 0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7781 -0.1514 -0.4259 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.2391 1.2012 -0.2364 C ... |
CHEMBL206468::en1_A2:R;A6:S;A8:R | CHEMBL206468 | 1 | 1 | 12,698 | [
"\n RDKit 3D\n\n 23 23 0 0 0 0 0 0 0 0999 V2000\n 2.8511 0.9248 0.1565 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0854 -0.2579 -0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7304 -0.0216 0.4172 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.0639 1.2658 0.1200 C ... |
CHEMBL206815::en0_A22:R | CHEMBL206815 | 0 | 2 | 12,699 | [
"\n RDKit 3D\n\n 49 50 0 0 0 0 0 0 0 0999 V2000\n -5.2238 0.0344 -1.2300 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6290 -0.2892 0.3066 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5496 -0.9925 1.0874 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6050 1.5360 1.1498 S ... |
CHEMBL2064455::en1_A5:R;A11:S;A13:R | CHEMBL2064455 | 1 | 1 | 12,701 | [
"\n RDKit 3D\n\n 30 31 0 0 0 0 0 0 0 0999 V2000\n 4.8681 -0.8779 -0.3744 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6832 -0.6411 -0.3008 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3525 0.7189 -1.1186 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1220 1.0096 -1.1429 C ... |
CHEMBL2057301::en4_A3:R;A6:R;A7:S;A10:R;A12:R;A16:S;A18:R;A21:S | CHEMBL2057301 | 4 | 1 | 12,702 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n -4.8062 2.4608 0.7470 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8829 1.1029 1.3355 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2878 1.3407 2.3912 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7504 0.0870 0.3812 C ... |
CHEMBL206468::en2_A2:S;A6:R;A8:R | CHEMBL206468 | 2 | 1 | 12,703 | [
"\n RDKit 3D\n\n 23 23 0 0 0 0 0 0 0 0999 V2000\n 2.8579 -0.7033 -0.5554 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9428 0.0935 -0.4168 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8166 -0.2021 0.4598 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.4980 -1.6605 0.0775 C ... |
CHEMBL205596::en1_A1:R;A7:R;A10:R;A11:S;A12:S;A15:R;A17:S;A21:R;A23:S;A25:R;A27:R | CHEMBL205596 | 1 | 1 | 12,704 | [
"\n RDKit 3D\n\n 69 72 0 0 0 0 0 0 0 0999 V2000\n 3.2718 1.0538 -2.4712 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2039 0.4555 -0.8973 C 0 0 2 0 0 0 0 0 0 0 0 0\n 4.4109 -0.2330 -0.5003 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6400 0.5292 0.1316 C ... |
CHEMBL2028019::en1_A6:R;A9:R | CHEMBL2028019 | 1 | 4 | 12,705 | [
"\n RDKit 3D\n\n 60 62 0 0 0 0 0 0 0 0999 V2000\n -8.1364 -0.1138 -0.8594 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6514 -0.4727 -0.4313 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9226 -1.3661 -1.0357 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9663 0.5739 0.4533 C ... |
CHEMBL206468::en4_A2:S;A6:S;A8:S | CHEMBL206468 | 4 | 1 | 12,709 | [
"\n RDKit 3D\n\n 23 23 0 0 0 0 0 0 0 0999 V2000\n 2.6676 1.1383 -0.6396 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3864 1.1023 -0.2487 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8177 0.0609 0.4137 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.0538 -1.1789 -0.5087 C ... |
CHEMBL206815::en1_A22:S | CHEMBL206815 | 1 | 5 | 12,710 | [
"\n RDKit 3D\n\n 49 50 0 0 0 0 0 0 0 0999 V2000\n -4.9880 0.6104 1.5590 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1774 -0.2761 0.5104 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8629 0.1872 -0.8025 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0419 -1.9282 0.7636 S ... |
CHEMBL206468::en3_A2:R;A6:R;A8:R | CHEMBL206468 | 3 | 1 | 12,715 | [
"\n RDKit 3D\n\n 23 23 0 0 0 0 0 0 0 0999 V2000\n 1.6393 0.9057 -1.2432 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8727 -0.6200 -0.6582 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8508 -0.7021 0.3880 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.8192 0.4471 1.3621 C ... |
CHEMBL2064455::en2_A5:S;A11:R;A13:R | CHEMBL2064455 | 2 | 1 | 12,716 | [
"\n RDKit 3D\n\n 30 31 0 0 0 0 0 0 0 0999 V2000\n 4.8007 1.3150 -0.5895 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6527 0.6855 -0.1781 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7792 0.5568 -1.2775 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6373 0.0798 -0.9033 C ... |
CHEMBL2040682::en3_A9:S;A11:S;A19:R;A21:R;A22:S;A31:R;A33:R;A34:R;A37:R | CHEMBL2040682 | 3 | 1 | 12,717 | [
"\n RDKit 3D\n\n 83 88 0 0 0 0 0 0 0 0999 V2000\n -4.2276 -5.3045 1.6834 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0318 -4.9083 0.3882 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3157 -4.8335 -0.3923 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5585 -3.2597 0.4584 C ... |
CHEMBL2068884::en1_A3:R;A5:S;A7:R;A9:R;A11:S | CHEMBL2068884 | 1 | 2 | 12,718 | [
"\n RDKit 3D\n\n 23 23 0 0 0 0 0 0 0 0999 V2000\n 2.7837 2.2504 -0.9334 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6046 1.1080 -0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1345 0.3436 0.5274 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7434 0.3589 0.3861 C ... |
CHEMBL2040682::en2_A9:R;A11:S;A19:R;A21:R;A22:S;A31:R;A33:R;A34:R;A37:R | CHEMBL2040682 | 2 | 1 | 12,720 | [
"\n RDKit 3D\n\n 83 88 0 0 0 0 0 0 0 0999 V2000\n 4.7996 5.4411 -0.3271 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8883 4.4287 -1.0443 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3907 4.4882 -2.4958 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8714 3.2253 -0.4531 C ... |
CHEMBL2057301::en0_A3:R;A6:R;A7:R;A10:R;A12:R;A16:S;A18:R;A21:S | CHEMBL2057301 | 0 | 1 | 12,721 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n -6.0594 0.4624 -0.6264 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6102 -0.0267 -1.1018 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4297 -0.6213 -1.9969 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3630 0.9507 -0.5292 C ... |
CHEMBL2057301::en1_A3:S;A6:R;A7:R;A10:R;A12:R;A16:S;A18:R;A21:S | CHEMBL2057301 | 1 | 1 | 12,722 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n -5.8268 1.0245 -0.8614 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6878 -0.2172 -1.0228 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9522 -1.1060 -1.4240 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1291 0.3587 -0.8357 C ... |
CHEMBL206834::en1_A16:R | CHEMBL206834 | 1 | 4 | 12,723 | [
"\n RDKit 3D\n\n 73 77 0 0 0 0 0 0 0 0999 V2000\n 6.3550 -3.5137 -1.0229 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9603 -3.4776 -0.8478 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1240 -4.3475 -0.9485 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8340 -4.2364 -0.9097 C ... |
CHEMBL2057301::en2_A3:R;A6:S;A7:R;A10:R;A12:R;A16:S;A18:R;A21:S | CHEMBL2057301 | 2 | 1 | 12,727 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n 4.8969 -2.1345 -0.5550 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6424 -1.7826 -0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7878 -2.2775 0.3780 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6762 -0.0917 -0.1073 C ... |
CHEMBL2040682::en1_A9:S;A11:R;A19:R;A21:R;A22:S;A31:R;A33:R;A34:R;A37:R | CHEMBL2040682 | 1 | 1 | 12,728 | [
"\n RDKit 3D\n\n 83 88 0 0 0 0 0 0 0 0999 V2000\n -4.9168 5.6824 0.3138 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2006 4.5501 1.4441 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9302 5.3922 2.0838 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6751 3.4285 0.7831 C ... |
CHEMBL206834::en0_A16:S | CHEMBL206834 | 0 | 4 | 12,729 | [
"\n RDKit 3D\n\n 73 77 0 0 0 0 0 0 0 0999 V2000\n -6.1948 -0.8944 -4.6569 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7974 -1.0245 -3.8218 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5773 -0.7983 -4.4690 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2760 -0.7495 -3.8181 C ... |
CHEMBL2040682::en4_A9:R;A11:R;A19:S;A21:R;A22:S;A31:R;A33:R;A34:R;A37:R | CHEMBL2040682 | 4 | 1 | 12,733 | [
"\n RDKit 3D\n\n 83 88 0 0 0 0 0 0 0 0999 V2000\n -4.5565 4.9513 0.7124 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9216 3.2993 0.8939 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4972 3.0404 -0.4344 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6408 2.5907 1.2612 C ... |
CHEMBL2040682::en0_A9:R;A11:R;A19:R;A21:R;A22:S;A31:R;A33:R;A34:R;A37:R | CHEMBL2040682 | 0 | 2 | 12,734 | [
"\n RDKit 3D\n\n 83 88 0 0 0 0 0 0 0 0999 V2000\n -4.4861 4.5096 -0.7085 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1030 4.2773 0.1988 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3437 4.2009 1.6739 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0359 3.3883 -0.2976 C ... |
CHEMBL2068884::en0_A3:R;A5:S;A7:R;A9:R;A11:S | CHEMBL2068884 | 0 | 1 | 12,736 | [
"\n RDKit 3D\n\n 23 23 0 0 0 0 0 0 0 0999 V2000\n -2.5941 -1.2942 1.0370 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6080 -0.4539 0.4783 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5038 0.5909 0.4383 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2544 0.1232 -0.4188 C ... |
CHEMBL2068839::en2_A12:R;A21:R | CHEMBL2068839 | 2 | 7 | 12,737 | [
"\n RDKit 3D\n\n 49 51 0 0 0 0 0 0 0 0999 V2000\n -7.8620 1.4395 0.3321 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6083 0.3523 0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1242 0.3918 -1.1610 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9488 -0.4532 -1.4290 C ... |
CHEMBL2068884::en2_A3:S;A5:R;A7:R;A9:R;A11:S | CHEMBL2068884 | 2 | 2 | 12,744 | [
"\n RDKit 3D\n\n 23 23 0 0 0 0 0 0 0 0999 V2000\n 2.2147 2.3092 1.0667 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4262 1.3654 0.2182 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2943 0.8534 -0.3971 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9538 0.7321 -0.8033 C ... |
CHEMBL2068839::en1_A12:S;A21:S | CHEMBL2068839 | 1 | 6 | 12,746 | [
"\n RDKit 3D\n\n 49 51 0 0 0 0 0 0 0 0999 V2000\n -8.0460 0.8079 0.7630 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6793 -0.1568 0.7245 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1717 -0.2939 -0.5222 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9126 -1.0455 -0.6633 C ... |
CHEMBL2068884::en3_A3:S;A5:R;A7:R;A9:R;A11:S | CHEMBL2068884 | 3 | 1 | 12,752 | [
"\n RDKit 3D\n\n 23 22 0 0 0 0 0 0 0 0999 V2000\n 3.3486 0.5270 -0.6702 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7301 -0.5917 -0.2368 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9815 -1.5847 -0.0577 O 0 0 0 0 0 1 0 0 0 0 0 0\n 1.2803 -0.0597 0.0710 C ... |
CHEMBL2068839::en0_A12:R;A21:S | CHEMBL2068839 | 0 | 6 | 12,753 | [
"\n RDKit 3D\n\n 49 51 0 0 0 0 0 0 0 0999 V2000\n -7.6744 1.4056 0.3396 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3635 0.3909 0.7296 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7714 0.5904 2.0056 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5445 -0.1828 2.2625 C ... |
CHEMBL2068839::en3_A12:S;A21:R | CHEMBL2068839 | 3 | 6 | 12,759 | [
"\n RDKit 3D\n\n 49 51 0 0 0 0 0 0 0 0999 V2000\n -7.9675 -0.1408 -1.4940 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6835 -0.4056 -0.4897 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9192 -1.3510 -0.3476 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7439 -1.4369 0.5006 C ... |
CHEMBL2068884::en4_A3:R;A5:S;A7:S;A9:R;A11:S | CHEMBL2068884 | 4 | 1 | 12,765 | [
"\n RDKit 3D\n\n 23 23 0 0 0 0 0 0 0 0999 V2000\n 2.3854 1.3316 -1.0325 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3375 1.1103 0.3268 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1359 1.7672 1.1664 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1076 0.6199 0.7980 C ... |
CHEMBL2057301::en3_A3:S;A6:S;A7:R;A10:R;A12:R;A16:S;A18:R;A21:S | CHEMBL2057301 | 3 | 1 | 12,766 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n 4.6243 -1.8510 -1.3983 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6727 -0.8062 -0.4381 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5774 0.2430 -0.4967 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5960 -0.5175 0.4826 C ... |
CHEMBL2051956::en0_A35:R | CHEMBL2051956 | 0 | 12 | 12,767 | [
"\n RDKit 3D\n\n 84 88 0 0 0 0 0 0 0 0999 V2000\n -6.5878 2.6206 0.8870 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8212 1.2801 0.5028 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3183 0.3027 0.8356 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2320 0.1642 1.5134 O ... |
CHEMBL207433::en0_A11:R | CHEMBL207433 | 0 | 2 | 12,779 | [
"\n RDKit 3D\n\n 42 44 0 0 0 0 0 0 0 0999 V2000\n 2.2989 -0.7194 -1.5071 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3784 -0.3000 -0.3614 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5185 0.1807 0.4061 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9253 -0.1896 0.1459 C ... |
CHEMBL2074655::en0_A10:S;A20:R | CHEMBL2074655 | 0 | 2 | 12,781 | [
"\n RDKit 3D\n\n 55 57 0 0 0 0 0 0 0 0999 V2000\n -10.3847 0.7270 0.3706 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.9572 0.5632 0.7481 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5130 1.3725 1.8048 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0841 1.4776 2.0705 C ... |
CHEMBL207433::en1_A11:S | CHEMBL207433 | 1 | 3 | 12,783 | [
"\n RDKit 3D\n\n 42 44 0 0 0 0 0 0 0 0999 V2000\n -2.4652 -1.2071 0.5733 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5541 -0.3628 0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7084 0.5604 0.0607 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8185 0.1852 0.6799 C ... |
CHEMBL205596::en0_A1:S;A7:S;A10:S;A11:R;A12:R;A15:R;A17:S;A21:S;A23:S;A25:S;A27:R | CHEMBL205596 | 0 | 1 | 12,786 | [
"\n RDKit 3D\n\n 69 72 0 0 0 0 0 0 0 0999 V2000\n 3.9843 -2.0811 -0.6219 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7423 -0.8738 -0.0060 C 0 0 1 0 0 0 0 0 0 0 0 0\n 5.1025 0.0855 0.2427 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1647 0.8110 1.5734 C ... |
CHEMBL2074655::en1_A10:R;A20:R | CHEMBL2074655 | 1 | 4 | 12,787 | [
"\n RDKit 3D\n\n 55 57 0 0 0 0 0 0 0 0999 V2000\n 6.6321 2.2390 -3.9268 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3970 1.0369 -2.9541 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8152 0.0539 -3.2170 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6675 -1.0188 -2.3436 C ... |
CHEMBL205596::en4_A1:S;A7:R;A10:R;A11:S;A12:S;A15:S;A17:R;A21:S;A23:R;A25:S;A27:R | CHEMBL205596 | 4 | 1 | 12,791 | [
"\n RDKit 3D\n\n 69 72 0 0 0 0 0 0 0 0999 V2000\n 3.5063 1.7418 -0.9989 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6918 0.0212 -0.8128 C 0 0 1 0 0 0 0 0 0 0 0 0\n 4.7485 -0.1860 0.2384 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2629 0.1161 -0.1814 C ... |
CHEMBL205596::en2_A1:R;A7:S;A10:S;A11:R;A12:R;A15:S;A17:S;A21:S;A23:R;A25:R;A27:S | CHEMBL205596 | 2 | 2 | 12,792 | [
"\n RDKit 3D\n\n 69 72 0 0 0 0 0 0 0 0999 V2000\n 4.2977 -0.5191 1.7100 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6725 -0.7376 0.4624 C 0 0 2 0 0 0 0 0 0 0 0 0\n 4.6323 -0.0104 -0.6529 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0987 -0.7034 -0.6174 C ... |
CHEMBL2074655::en2_A10:S;A20:S | CHEMBL2074655 | 2 | 5 | 12,794 | [
"\n RDKit 3D\n\n 55 57 0 0 0 0 0 0 0 0999 V2000\n -9.6211 -1.2029 0.3621 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3048 -0.7984 0.4676 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.1426 0.5836 0.9883 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8638 1.2323 0.9281 C ... |
CHEMBL2074655::en3_A10:R;A20:S | CHEMBL2074655 | 3 | 4 | 12,799 | [
"\n RDKit 3D\n\n 55 57 0 0 0 0 0 0 0 0999 V2000\n 7.9699 2.4897 1.0856 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9046 1.7876 0.6506 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9127 2.7716 0.5066 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7917 2.2495 0.0424 C ... |
CHEMBL205596::en3_A1:R;A7:R;A10:S;A11:S;A12:R;A15:S;A17:S;A21:R;A23:S;A25:S;A27:S | CHEMBL205596 | 3 | 3 | 12,803 | [
"\n RDKit 3D\n\n 69 72 0 0 0 0 0 0 0 0999 V2000\n 4.9645 -1.0473 0.8896 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8101 -1.3389 0.1044 C 0 0 2 0 0 0 0 0 0 0 0 0\n 4.0033 -0.2688 -1.1679 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3326 1.2003 -1.0156 C ... |
CHEMBL2028019::en0_A6:S;A9:S | CHEMBL2028019 | 0 | 4 | 12,806 | [
"\n RDKit 3D\n\n 60 62 0 0 0 0 0 0 0 0999 V2000\n -7.1633 -1.8113 1.0742 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5479 -1.0375 0.2212 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.9189 -0.8567 -0.1334 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6050 -0.0339 -0.5029 C ... |
CHEMBL2078925::en0_A5:R | CHEMBL2078925 | 0 | 1 | 12,810 | [
"\n RDKit 3D\n\n 51 55 0 0 0 0 0 0 0 0999 V2000\n -0.0027 -1.8048 0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4087 -0.5807 0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6026 0.6303 -0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0452 0.1859 0.0258 N ... |
CHEMBL2068971::en4_A1:S;A4:S;A7:R;A10:R;A11:S;A14:S;A16:R;A25:S | CHEMBL2068971 | 4 | 1 | 12,811 | [
"\n RDKit 3D\n\n 61 65 0 0 0 0 0 0 0 0999 V2000\n 2.2545 2.2564 0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1961 0.5632 0.5337 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.5223 0.5413 2.0316 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0686 0.1778 2.3127 C ... |
CHEMBL206031::en2_A11:S;A16:R;A19:S;A23:R;A24:R | CHEMBL206031 | 2 | 11 | 12,812 | [
"\n RDKit 3D\n\n 89 94 0 0 0 0 0 0 0 0999 V2000\n 10.3756 -0.9916 2.2927 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2805 -0.8421 1.5773 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1071 -0.5536 2.0113 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2978 -0.2670 1.0342 C ... |
CHEMBL2078925::en1_A5:S | CHEMBL2078925 | 1 | 1 | 12,823 | [
"\n RDKit 3D\n\n 51 55 0 0 0 0 0 0 0 0999 V2000\n -0.3406 -1.4999 -1.3980 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5155 -0.5158 -0.4041 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6256 0.4609 -0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0007 -0.0267 -0.4024 N ... |
CHEMBL206031::en1_A11:R;A16:S;A19:S;A23:R;A24:R | CHEMBL206031 | 1 | 13 | 12,824 | [
"\n RDKit 3D\n\n 89 94 0 0 0 0 0 0 0 0999 V2000\n 7.6214 -4.6894 -0.8847 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3097 -5.0587 -1.2286 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3158 -4.8657 -0.4654 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2347 -5.0815 -1.1439 C ... |
CHEMBL2068971::en1_A1:R;A4:S;A7:S;A10:R;A11:S;A14:S;A16:R;A25:S | CHEMBL2068971 | 1 | 1 | 12,837 | [
"\n RDKit 3D\n\n 61 65 0 0 0 0 0 0 0 0999 V2000\n -2.6603 -0.6120 -2.6564 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4221 -0.1194 -1.1821 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.0021 1.5087 -1.3781 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2516 2.2486 -0.1124 C ... |
CHEMBL2063090::en4_A2:S;A4:R;A8:R;A10:R;A15:S;A24:R;A26:S | CHEMBL2063090 | 4 | 4 | 12,838 | [
"\n RDKit 3D\n\n104110 0 0 0 0 0 0 0 0999 V2000\n 4.8504 4.1756 1.5888 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1395 2.6916 1.9207 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1417 2.0098 2.4669 C 0 0 2 0 0 0 0 0 0 0 0 0\n 4.6144 0.8864 3.4371 C ... |
CHEMBL2068971::en2_A1:S;A4:R;A7:S;A10:R;A11:S;A14:S;A16:R;A25:S | CHEMBL2068971 | 2 | 1 | 12,842 | [
"\n RDKit 3D\n\n 61 65 0 0 0 0 0 0 0 0999 V2000\n 1.9648 1.1428 1.3622 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0574 -0.3692 0.6811 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.4669 -1.3116 1.6409 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9987 -1.8289 1.5086 C ... |
CHEMBL2063090::en2_A2:S;A4:S;A8:S;A10:R;A15:S;A24:R;A26:S | CHEMBL2063090 | 2 | 5 | 12,843 | [
"\n RDKit 3D\n\n104110 0 0 0 0 0 0 0 0999 V2000\n 0.8498 2.8660 -2.1783 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0400 2.6219 -1.3446 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3548 2.2287 -1.7505 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.6225 1.4967 -3.0730 C ... |
CHEMBL2068971::en3_A1:R;A4:R;A7:S;A10:R;A11:S;A14:S;A16:R;A25:S | CHEMBL2068971 | 3 | 1 | 12,848 | [
"\n RDKit 3D\n\n 61 65 0 0 0 0 0 0 0 0999 V2000\n 1.6082 -1.4537 -2.0612 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7665 -0.7408 -0.7196 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.8496 -1.0542 0.2483 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3503 -1.0022 -0.3200 C ... |
CHEMBL206031::en0_A11:S;A16:S;A19:S;A23:R;A24:R | CHEMBL206031 | 0 | 14 | 12,849 | [
"\n RDKit 3D\n\n 89 94 0 0 0 0 0 0 0 0999 V2000\n 9.3958 0.5120 3.9093 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8118 -0.5653 3.0317 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5729 -0.4966 2.9166 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3120 -1.4077 1.9310 C ... |
CHEMBL2063090::en3_A2:R;A4:S;A8:S;A10:R;A15:S;A24:R;A26:S | CHEMBL2063090 | 3 | 5 | 12,863 | [
"\n RDKit 3D\n\n104110 0 0 0 0 0 0 0 0999 V2000\n 2.6314 2.9351 3.8857 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2599 3.0798 2.8338 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5675 3.2480 1.5482 C 0 0 1 0 0 0 0 0 0 0 0 0\n 3.0606 4.0574 0.3802 C ... |
CHEMBL2068971::en0_A1:S;A4:S;A7:S;A10:R;A11:S;A14:S;A16:R;A25:S | CHEMBL2068971 | 0 | 1 | 12,868 | [
"\n RDKit 3D\n\n 61 65 0 0 0 0 0 0 0 0999 V2000\n 2.3972 -1.3182 -1.2759 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1616 -0.2555 -0.3619 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.6443 1.2051 -1.1557 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2470 1.2505 -1.3107 C ... |
CHEMBL207538::en2_A3:R;A6:S;A7:R;A10:R;A12:R;A16:S;A18:R;A21:S | CHEMBL207538 | 2 | 1 | 12,869 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n -5.1011 -1.5525 -1.7825 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8215 -0.8722 -1.3772 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9845 -0.3684 -2.2384 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6542 -0.1808 0.0376 C ... |
CHEMBL206031::en3_A11:R;A16:R;A19:S;A23:R;A24:R | CHEMBL206031 | 3 | 16 | 12,870 | [
"\n RDKit 3D\n\n 89 94 0 0 0 0 0 0 0 0999 V2000\n 8.7036 -4.2892 0.4794 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5114 -4.4159 1.3231 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4391 -4.7221 0.9335 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4994 -4.5436 1.7975 C ... |
CHEMBL2059028::en0_A11:R | CHEMBL2059028 | 0 | 11 | 12,886 | [
"\n RDKit 3D\n\n 99103 0 0 0 0 0 0 0 0999 V2000\n -6.4989 0.8276 -1.5859 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1968 -0.4217 -0.9724 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5526 -1.1761 -0.2303 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1284 -1.1479 0.1238 C ... |
CHEMBL207197::en1_A5:R;A9:S | CHEMBL207197 | 1 | 11 | 12,897 | [
"\n RDKit 3D\n\n101106 0 0 0 0 0 0 0 0999 V2000\n -7.3010 -4.0166 -1.9629 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8542 -3.7423 -1.6501 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7982 -1.9997 -1.7162 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3107 -1.4401 -1.6138 C ... |
CHEMBL2074765::en2_A20:R;A21:R;A23:S;A25:R;A37:S;A38:R | CHEMBL2074765 | 2 | 8 | 12,908 | [
"\n RDKit 3D\n\n 85 87 0 0 0 0 0 0 0 0999 V2000\n 9.0758 -2.0028 5.4310 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4813 -2.5191 4.2097 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1282 -1.5664 3.0144 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1331 -0.0780 3.0826 C ... |
CHEMBL208427::en0_A18:R | CHEMBL208427 | 0 | 7 | 12,916 | [
"\n RDKit 3D\n\n 52 54 0 0 0 0 0 0 0 0999 V2000\n 9.3832 -0.2937 -0.4168 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4074 0.0101 -0.5852 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3148 1.1280 -1.5797 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2482 -0.1069 0.0961 C ... |
CHEMBL207538::en0_A3:R;A6:R;A7:R;A10:R;A12:R;A16:S;A18:R;A21:S | CHEMBL207538 | 0 | 1 | 12,923 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n 5.5740 -0.9925 1.1009 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3806 -1.4800 0.4549 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1332 -2.3700 0.0675 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6290 -0.0784 0.2082 C ... |
CHEMBL207538::en1_A3:S;A6:R;A7:R;A10:R;A12:R;A16:S;A18:R;A21:S | CHEMBL207538 | 1 | 1 | 12,924 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n 5.1338 -0.1982 1.5695 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8155 -0.0238 0.2705 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4818 0.9783 -0.3856 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6812 -0.4859 -0.3280 C ... |
CHEMBL208427::en1_A18:S | CHEMBL208427 | 1 | 8 | 12,925 | [
"\n RDKit 3D\n\n 52 54 0 0 0 0 0 0 0 0999 V2000\n 8.2495 1.0147 0.8540 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0826 -0.3609 0.9003 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0711 -1.0786 1.0200 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8469 -0.7439 0.6784 C ... |
CHEMBL2087003::en0_A5:R | CHEMBL2087003 | 0 | 2 | 12,933 | [
"\n RDKit 3D\n\n 24 24 0 0 0 0 0 0 0 0999 V2000\n 4.4672 -0.3461 -0.8824 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3306 0.0202 -0.9104 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1503 1.3354 -1.3510 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4893 -0.6327 -0.4407 O ... |
CHEMBL2074765::en1_A20:S;A21:S;A23:S;A25:R;A37:S;A38:R | CHEMBL2074765 | 1 | 8 | 12,935 | [
"\n RDKit 3D\n\n 85 87 0 0 0 0 0 0 0 0999 V2000\n 9.7757 -1.3136 -1.9968 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0618 -2.1499 -0.5227 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1727 -0.9123 0.6090 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9855 -0.1267 0.8206 C ... |
CHEMBL2087003::en1_A5:S | CHEMBL2087003 | 1 | 2 | 12,943 | [
"\n RDKit 3D\n\n 24 24 0 0 0 0 0 0 0 0999 V2000\n 3.0574 0.7269 1.7340 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6123 -0.6097 1.3423 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8836 -1.4991 1.7394 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8667 -0.1471 0.3217 O ... |
CHEMBL207538::en4_A3:R;A6:R;A7:S;A10:R;A12:R;A16:S;A18:R;A21:S | CHEMBL207538 | 4 | 1 | 12,945 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n -4.9824 -2.0711 0.3915 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6972 -0.7901 0.7151 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1892 0.0092 1.6292 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7151 0.1244 -0.2900 C ... |
CHEMBL206031::en4_A11:S;A16:S;A19:R;A23:R;A24:R | CHEMBL206031 | 4 | 17 | 12,946 | [
"\n RDKit 3D\n\n 89 94 0 0 0 0 0 0 0 0999 V2000\n 9.6909 3.3420 3.7444 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1178 2.1808 2.9400 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9945 1.8722 3.1298 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7105 0.9934 2.1225 C ... |
CHEMBL2017179::en3_A8:S;A36:R;A39:S | CHEMBL2017179 | 3 | 6 | 12,963 | [
"\n RDKit 3D\n\n 81 85 0 0 0 0 0 0 0 0999 V2000\n -0.4764 -2.4206 5.4807 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1512 -2.3702 4.2100 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5737 -1.9337 4.0586 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2163 -1.7490 2.8070 C ... |
CHEMBL207538::en3_A3:S;A6:S;A7:R;A10:R;A12:R;A16:S;A18:R;A21:S | CHEMBL207538 | 3 | 1 | 12,969 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n -6.1382 1.0442 -0.0756 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6571 0.8440 -0.5546 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4263 1.3624 -1.7164 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4373 0.6782 0.4007 C ... |
CHEMBL2063090::en0_A2:S;A4:R;A8:S;A10:R;A15:S;A24:R;A26:S | CHEMBL2063090 | 0 | 6 | 12,970 | [
"\n RDKit 3D\n\n104110 0 0 0 0 0 0 0 0999 V2000\n 7.0889 4.0915 -1.4492 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7925 3.0496 -0.4015 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4512 3.2220 0.1214 C 0 0 2 0 0 0 0 0 0 0 0 0\n 5.2967 3.0021 1.5871 C ... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.