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 |
|---|---|---|---|---|---|
CHEMBL2103882::en3_A5:R;A18:S | CHEMBL2103882 | 3 | 3 | 13,815 | [
"\n RDKit 3D\n\n 47 52 0 0 0 0 0 0 0 0999 V2000\n 3.2975 -1.2617 2.6515 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4585 -2.0401 2.2626 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7165 -2.7637 2.9123 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7249 -3.2789 2.1898 C ... |
CHEMBL2096637::en4_A8:R;A12:S;A13:R;A14:S;A15:R;A21:S;A29:S;A30:S;A31:R;A32:S;A35:R;A39:R;A40:S | CHEMBL2096637 | 4 | 9 | 13,818 | [
"\n RDKit 3D\n\n107112 0 0 0 0 0 0 0 0999 V2000\n -7.5794 1.4957 2.1942 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6638 0.4122 1.7554 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7034 0.1990 0.3720 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8086 -0.7607 -0.1452 C ... |
CHEMBL2103874::en0_A6:S;A9:S | CHEMBL2103874 | 0 | 2 | 13,827 | [
"\n RDKit 3D\n\n 46 48 0 0 0 0 0 0 0 0999 V2000\n 5.2505 1.3957 0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6496 0.3131 1.0631 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3903 -1.0235 0.5577 S 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7044 -1.5645 0.0239 O ... |
CHEMBL2103872::en1_A23:R;A42:S | CHEMBL2103872 | 1 | 6 | 13,829 | [
"\n RDKit 3D\n\n 75 78 0 0 0 0 0 0 0 0999 V2000\n 2.8441 -2.8941 -0.4744 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6439 -1.8798 -0.6590 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1729 -0.7961 0.2491 C 0 0 0 0 0 3 0 0 0 0 0 0\n 4.1076 -0.9699 1.5697 N ... |
CHEMBL2079552::en2_A2:S;A4:R;A6:S;A7:R;A10:R;A12:R;A17:R;A19:S;A21:S;A24:R;A26:R;A35:S;A39:S;A41:R;A48:S;A50:S;A53:R;A57:S;A59:R | CHEMBL2079552 | 2 | 4 | 13,835 | [
"\n RDKit 3D\n\n131137 0 0 0 0 0 0 0 0999 V2000\n 10.7886 3.4849 -3.3788 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5298 2.9551 -3.0382 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2572 2.7847 -1.7254 C 0 0 1 0 0 0 0 0 0 0 0 0\n 7.8233 2.5727 -1.6642 C ... |
CHEMBL2103884::en1_A3:R;A16:R;A23:R;A33:S | CHEMBL2103884 | 1 | 8 | 13,839 | [
"\n RDKit 3D\n\n 69 71 0 0 0 0 0 0 0 0999 V2000\n 4.8782 -4.5941 0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2248 -3.6294 0.3862 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1307 -3.1432 1.7610 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2261 -2.0189 1.9145 C ... |
CHEMBL2103874::en1_A6:R;A9:R | CHEMBL2103874 | 1 | 2 | 13,847 | [
"\n RDKit 3D\n\n 46 48 0 0 0 0 0 0 0 0999 V2000\n 5.5414 -1.0034 0.6376 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7153 -0.1215 1.0651 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6491 1.3046 -0.1122 S 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9834 1.3946 -0.8095 O ... |
CHEMBL2103884::en4_A3:S;A16:R;A23:S;A33:S | CHEMBL2103884 | 4 | 6 | 13,849 | [
"\n RDKit 3D\n\n 69 71 0 0 0 0 0 0 0 0999 V2000\n 2.2279 -4.4034 -0.2815 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2247 -3.1983 -0.0926 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4299 -2.3887 0.3999 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4370 -0.8999 0.2037 C ... |
CHEMBL2103884::en3_A3:R;A16:S;A23:R;A33:S | CHEMBL2103884 | 3 | 8 | 13,855 | [
"\n RDKit 3D\n\n 69 71 0 0 0 0 0 0 0 0999 V2000\n 5.4097 0.6243 -2.2555 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7670 -0.7645 -2.3944 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4588 -0.3613 -2.7723 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5775 -0.2542 -1.5697 C ... |
CHEMBL2103884::en2_A3:S;A16:S;A23:R;A33:S | CHEMBL2103884 | 2 | 8 | 13,863 | [
"\n RDKit 3D\n\n 69 71 0 0 0 0 0 0 0 0999 V2000\n 4.5793 -2.8140 1.2763 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1393 -1.9736 2.1815 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9870 -1.1854 1.7013 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2522 -0.4251 0.3763 C ... |
CHEMBL2103905::en2_A3:S;A15:R;A22:R;A36:R;A39:R;A41:R | CHEMBL2103905 | 2 | 4 | 13,871 | [
"\n RDKit 3D\n\n 77 81 0 0 0 0 0 0 0 0999 V2000\n 0.3223 -0.0739 -4.2432 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0998 -0.5558 -2.8191 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2400 -1.6832 -2.3870 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1228 0.6965 -1.8447 C ... |
CHEMBL2079552::en4_A2:S;A4:R;A6:R;A7:S;A10:R;A12:R;A17:S;A19:S;A21:S;A24:R;A26:S;A35:R;A39:S;A41:S;A48:S;A50:R;A53:S;A57:S;A59:R | CHEMBL2079552 | 4 | 4 | 13,875 | [
"\n RDKit 3D\n\n131137 0 0 0 0 0 0 0 0999 V2000\n 7.7489 4.5881 3.3189 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3541 3.8433 2.2371 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2436 2.6519 2.1280 C 0 0 1 0 0 0 0 0 0 0 0 0\n 6.8801 2.2251 1.7872 C ... |
CHEMBL2079552::en0_A2:R;A4:S;A6:S;A7:R;A10:R;A12:R;A17:S;A19:S;A21:S;A24:S;A26:S;A35:R;A39:R;A41:S;A48:S;A50:S;A53:S;A57:R;A59:S | CHEMBL2079552 | 0 | 4 | 13,879 | [
"\n RDKit 3D\n\n131137 0 0 0 0 0 0 0 0999 V2000\n 9.3153 -2.5297 4.2075 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4988 -3.3522 3.0569 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1535 -2.3297 1.9635 C 0 0 2 0 0 0 0 0 0 0 0 0\n 7.7454 -2.0313 1.8876 C ... |
CHEMBL2103884::en0_A3:S;A16:R;A23:R;A33:S | CHEMBL2103884 | 0 | 7 | 13,883 | [
"\n RDKit 3D\n\n 69 71 0 0 0 0 0 0 0 0999 V2000\n 3.0751 2.2129 -2.9357 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8283 0.8494 -2.1244 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9416 1.2285 -0.7341 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6103 -0.1283 -0.0625 C ... |
CHEMBL2103886::en2_A4:R;A5:S;A7:R;A23:R;A25:S;A40:R | CHEMBL2103886 | 2 | 2 | 13,890 | [
"\n RDKit 3D\n\n 81 86 0 0 0 0 0 0 0 0999 V2000\n 1.7868 3.2886 -3.0912 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2947 2.4729 -1.8457 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8284 1.4468 -2.0702 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9632 0.8801 -3.1321 O ... |
CHEMBL2103902::en1_A20:S;A21:R;A25:R | CHEMBL2103902 | 1 | 6 | 13,892 | [
"\n RDKit 3D\n\n 72 77 0 0 0 0 0 0 0 0999 V2000\n 2.3284 0.5466 0.8696 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6381 -0.7184 0.4729 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4674 -1.4223 1.0049 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0852 -1.0329 -0.7806 C ... |
CHEMBL2103905::en4_A3:S;A15:S;A22:S;A36:R;A39:R;A41:R | CHEMBL2103905 | 4 | 3 | 13,898 | [
"\n RDKit 3D\n\n 77 81 0 0 0 0 0 0 0 0999 V2000\n -0.9891 -3.4747 1.9547 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5918 -3.7441 0.7874 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9533 -4.8840 0.4669 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8659 -2.8457 -0.3255 C ... |
CHEMBL2103886::en4_A4:R;A5:R;A7:S;A23:R;A25:S;A40:R | CHEMBL2103886 | 4 | 2 | 13,901 | [
"\n RDKit 3D\n\n 81 86 0 0 0 0 0 0 0 0999 V2000\n 0.9891 3.2324 -0.2526 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2378 2.0273 -0.6921 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0889 1.2376 0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1993 1.1776 1.2813 O ... |
CHEMBL2103902::en4_A20:R;A21:R;A25:S | CHEMBL2103902 | 4 | 7 | 13,903 | [
"\n RDKit 3D\n\n 72 76 0 0 0 0 0 0 0 0999 V2000\n 3.9138 -0.9343 1.0087 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5730 -0.1116 0.6511 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0793 1.3156 0.9237 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4881 0.1090 -0.2629 C ... |
CHEMBL2103886::en3_A4:S;A5:S;A7:R;A23:R;A25:S;A40:R | CHEMBL2103886 | 3 | 3 | 13,910 | [
"\n RDKit 3D\n\n 81 86 0 0 0 0 0 0 0 0999 V2000\n -1.0032 -1.6764 -3.9396 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3049 -1.0920 -2.8151 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0604 0.0996 -2.2917 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0927 0.3102 -2.6857 O ... |
CHEMBL2103886::en1_A4:S;A5:R;A7:R;A23:R;A25:S;A40:R | CHEMBL2103886 | 1 | 3 | 13,913 | [
"\n RDKit 3D\n\n 81 86 0 0 0 0 0 0 0 0999 V2000\n -0.5094 -5.4232 3.4889 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7075 -4.6399 2.6027 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4014 -3.9768 1.8987 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5986 -4.4315 2.0557 O ... |
CHEMBL2103905::en3_A3:R;A15:R;A22:R;A36:R;A39:R;A41:R | CHEMBL2103905 | 3 | 1 | 13,916 | [
"\n RDKit 3D\n\n 77 81 0 0 0 0 0 0 0 0999 V2000\n -3.1685 -4.3470 1.6104 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7984 -4.3390 1.0852 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6672 -4.8012 -0.1929 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2447 -2.7800 1.0779 C ... |
CHEMBL2103905::en1_A3:R;A15:S;A22:R;A36:R;A39:R;A41:R | CHEMBL2103905 | 1 | 1 | 13,917 | [
"\n RDKit 3D\n\n 77 81 0 0 0 0 0 0 0 0999 V2000\n -0.9375 4.8316 0.1385 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1933 3.8250 -0.9066 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8982 4.7013 -2.1674 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7933 2.5816 -0.8201 C ... |
CHEMBL2103905::en0_A3:S;A15:S;A22:R;A36:R;A39:R;A41:R | CHEMBL2103905 | 0 | 3 | 13,918 | [
"\n RDKit 3D\n\n 77 81 0 0 0 0 0 0 0 0999 V2000\n 0.8951 -2.7424 -1.5829 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0606 -3.1409 -0.0450 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7476 -4.2884 0.2889 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5310 -1.9483 0.7879 C ... |
CHEMBL2103902::en2_A20:R;A21:S;A25:R | CHEMBL2103902 | 2 | 8 | 13,921 | [
"\n RDKit 3D\n\n 72 77 0 0 0 0 0 0 0 0999 V2000\n 1.7447 -4.5532 -0.5163 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4081 -3.7613 -0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3940 -3.5289 0.8643 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2343 -2.2161 -0.6272 C ... |
CHEMBL2103902::en3_A20:S;A21:S;A25:R | CHEMBL2103902 | 3 | 7 | 13,929 | [
"\n RDKit 3D\n\n 72 76 0 0 0 0 0 0 0 0999 V2000\n 2.2762 -4.6981 -2.2199 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5036 -3.7537 -1.7905 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3365 -2.6732 -2.4256 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8947 -2.9551 -0.6356 C ... |
CHEMBL2103902::en0_A20:R;A21:R;A25:R | CHEMBL2103902 | 0 | 8 | 13,936 | [
"\n RDKit 3D\n\n 72 77 0 0 0 0 0 0 0 0999 V2000\n 3.8001 -0.6850 2.1749 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4453 -0.1212 1.4656 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0226 1.2664 1.1504 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2533 -0.1361 0.7393 C ... |
CHEMBL2103886::en0_A4:R;A5:R;A7:R;A23:R;A25:S;A40:R | CHEMBL2103886 | 0 | 3 | 13,944 | [
"\n RDKit 3D\n\n 81 86 0 0 0 0 0 0 0 0999 V2000\n -1.0059 2.2321 2.9636 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8223 2.0994 1.6515 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7578 1.1572 0.9697 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8865 0.0371 1.4747 O ... |
CHEMBL2103926::en0_A3:S;A14:R;A16:S;A18:S;A22:S;A28:S | CHEMBL2103926 | 0 | 2 | 13,947 | [
"\n RDKit 3D\n\n 73 78 0 0 0 0 0 0 0 0999 V2000\n -2.8039 -3.1801 -4.2518 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2069 -2.4356 -3.1049 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6269 -1.1000 -2.9390 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0536 -2.8190 -2.1590 C ... |
CHEMBL2103926::en3_A3:R;A14:S;A16:S;A18:S;A22:S;A28:S | CHEMBL2103926 | 3 | 2 | 13,949 | [
"\n RDKit 3D\n\n 73 78 0 0 0 0 0 0 0 0999 V2000\n 0.1504 -4.9994 0.7451 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2580 -5.2088 0.8926 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8809 -5.8840 1.3520 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8851 -3.8631 0.1877 C ... |
CHEMBL2103926::en4_A3:S;A14:R;A16:R;A18:S;A22:S;A28:S | CHEMBL2103926 | 4 | 3 | 13,951 | [
"\n RDKit 3D\n\n 73 78 0 0 0 0 0 0 0 0999 V2000\n 2.1621 -5.1833 -2.9528 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2799 -3.9760 -2.3162 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1820 -3.3071 -1.6489 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1200 -2.9571 -2.6642 C ... |
CHEMBL2103926::en1_A3:R;A14:R;A16:S;A18:S;A22:S;A28:S | CHEMBL2103926 | 1 | 3 | 13,954 | [
"\n RDKit 3D\n\n 73 78 0 0 0 0 0 0 0 0999 V2000\n -2.7914 -2.7850 2.1381 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3364 -3.5252 1.9625 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9563 -4.4169 2.3366 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1998 -2.4486 1.2754 C ... |
CHEMBL2103929::en0_A3:S;A16:S;A23:R;A37:R;A40:R;A42:R | CHEMBL2103929 | 0 | 5 | 13,957 | [
"\n RDKit 3D\n\n 81 84 0 0 0 0 0 0 0 0999 V2000\n -1.9620 4.9164 -0.2273 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5085 3.4207 -0.2228 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0202 3.4410 -1.5615 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6181 2.5320 0.3640 C ... |
CHEMBL2103929::en2_A3:S;A16:R;A23:R;A37:R;A40:R;A42:R | CHEMBL2103929 | 2 | 3 | 13,962 | [
"\n RDKit 3D\n\n 81 84 0 0 0 0 0 0 0 0999 V2000\n -3.0481 -4.6817 2.9627 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1618 -3.5108 2.6355 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4533 -2.4494 3.7671 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0581 -2.8687 1.6719 C ... |
CHEMBL2103926::en2_A3:S;A14:S;A16:S;A18:S;A22:S;A28:S | CHEMBL2103926 | 2 | 3 | 13,965 | [
"\n RDKit 3D\n\n 73 78 0 0 0 0 0 0 0 0999 V2000\n -2.7212 5.6744 -3.1712 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7147 4.6207 -2.2594 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7683 5.2582 -1.6107 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9538 3.3085 -2.2156 C ... |
CHEMBL2103929::en3_A3:R;A16:R;A23:R;A37:R;A40:R;A42:R | CHEMBL2103929 | 3 | 5 | 13,968 | [
"\n RDKit 3D\n\n 81 84 0 0 0 0 0 0 0 0999 V2000\n -1.3984 3.7090 0.3647 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5906 2.3274 -0.3211 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5270 2.8027 -1.3741 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6178 1.2750 0.4418 C ... |
CHEMBL2103929::en4_A3:S;A16:S;A23:S;A37:R;A40:R;A42:R | CHEMBL2103929 | 4 | 5 | 13,973 | [
"\n RDKit 3D\n\n 81 84 0 0 0 0 0 0 0 0999 V2000\n -2.4512 3.2186 -2.5121 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2782 2.6821 -1.5075 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1951 3.8965 -1.5757 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5884 2.6422 -0.1406 C ... |
CHEMBL2103839::en0_A2:R;A4:S;A7:S;A9:R;A21:S;A25:S;A26:R;A29:S;A32:S;A38:R;A45:S;A50:R;A52:S;A57:R;A60:R | CHEMBL2103839 | 0 | 2 | 13,978 | [
"\n RDKit 3D\n\n153156 0 0 0 0 0 0 0 0999 V2000\n -8.3326 -0.6422 -1.2924 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0308 -1.1020 -0.5394 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8925 -1.0634 -1.4118 C 0 0 2 0 0 0 0 0 0 0 0 0\n -5.7040 -2.5639 -1.9175 C ... |
CHEMBL2103929::en1_A3:R;A16:S;A23:R;A37:R;A40:R;A42:R | CHEMBL2103929 | 1 | 4 | 13,980 | [
"\n RDKit 3D\n\n 81 84 0 0 0 0 0 0 0 0999 V2000\n -1.5743 2.1931 3.8241 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3039 2.6080 2.8990 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2781 4.2685 3.0075 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9599 2.2847 1.5469 C ... |
CHEMBL2103903::en1_A4:S;A7:S;A9:S;A14:S;A16:R;A32:S;A36:S;A38:R;A42:S | CHEMBL2103903 | 1 | 3 | 13,984 | [
"\n RDKit 3D\n\n102107 0 0 0 0 0 0 0 0999 V2000\n -9.6952 0.3560 1.7049 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3207 0.3216 1.0394 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.1629 1.2923 0.0780 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2792 -0.3154 1.4675 O ... |
CHEMBL2103865::en3_A2:S;A4:S;A7:R;A9:S;A21:S;A25:S;A26:S;A29:S;A32:R;A34:R;A40:R;A45:R;A47:R;A52:S;A55:S | CHEMBL2103865 | 3 | 1 | 13,987 | [
"\n RDKit 3D\n\n145148 0 0 0 0 0 0 0 0999 V2000\n -8.4833 -4.9782 0.6094 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.8502 -4.9317 -0.5571 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1235 -3.4847 -0.6400 C 0 0 1 0 0 0 0 0 0 0 0 0\n -6.2673 -3.4870 -1.9864 C ... |
CHEMBL2103903::en3_A4:S;A7:R;A9:S;A14:R;A16:R;A32:S;A36:R;A38:R;A42:S | CHEMBL2103903 | 3 | 3 | 13,988 | [
"\n RDKit 3D\n\n102107 0 0 0 0 0 0 0 0999 V2000\n -7.4490 5.2924 -1.6273 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9414 3.9490 -0.6362 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3800 3.9097 0.4176 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8139 3.4380 -1.2203 O ... |
CHEMBL2103839::en1_A2:R;A4:S;A7:R;A9:S;A21:R;A25:R;A26:R;A29:R;A32:S;A38:R;A45:S;A50:R;A52:S;A57:R;A60:S | CHEMBL2103839 | 1 | 1 | 13,991 | [
"\n RDKit 3D\n\n153156 0 0 0 0 0 0 0 0999 V2000\n -9.5450 -4.0470 2.1577 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.4293 -3.2082 1.3166 O 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3453 -3.0682 0.3594 C 0 0 2 0 0 0 0 0 0 0 0 0\n -6.9000 -2.7992 1.0072 C ... |
CHEMBL2103903::en2_A4:R;A7:R;A9:S;A14:R;A16:R;A32:S;A36:R;A38:R;A42:S | CHEMBL2103903 | 2 | 4 | 13,992 | [
"\n RDKit 3D\n\n102107 0 0 0 0 0 0 0 0999 V2000\n -6.3643 -3.4989 -2.7420 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9112 -2.3865 -2.2407 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.0451 -1.9180 -2.2908 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8523 -1.3755 -1.7845 O ... |
CHEMBL2103938::en0_A26:S;A31:S;A34:S;A36:R;A41:S;A43:R;A45:S;A47:R;A49:R | CHEMBL2103938 | 0 | 1 | 13,996 | [
"\n RDKit 3D\n\n120123 0 0 0 0 0 0 0 0999 V2000\n 8.0965 3.0009 -1.2612 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3282 2.6635 0.1032 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0912 2.2173 -0.1266 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2210 0.7487 -0.3569 C ... |
CHEMBL2103903::en0_A4:R;A7:S;A9:S;A14:R;A16:R;A32:S;A36:R;A38:R;A42:S | CHEMBL2103903 | 0 | 3 | 13,997 | [
"\n RDKit 3D\n\n102107 0 0 0 0 0 0 0 0999 V2000\n -8.2897 -1.4482 -2.3483 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9837 -0.7602 -2.3244 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6105 0.0319 -3.3532 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2190 -0.5398 -1.1853 O ... |
CHEMBL2103865::en0_A2:S;A4:R;A7:S;A9:S;A21:R;A25:R;A26:S;A29:S;A32:R;A34:R;A40:S;A45:S;A47:S;A52:R;A55:R | CHEMBL2103865 | 0 | 2 | 14,000 | [
"\n RDKit 3D\n\n145148 0 0 0 0 0 0 0 0999 V2000\n -7.9585 -2.5508 -1.9277 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6232 -3.0169 -2.4081 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6784 -3.4695 -1.5557 C 0 0 1 0 0 0 0 0 0 0 0 0\n -4.6433 -4.3201 -2.4564 C ... |
CHEMBL2103865::en1_A2:R;A4:S;A7:R;A9:R;A21:S;A25:S;A26:S;A29:R;A32:R;A34:S;A40:S;A45:S;A47:S;A52:S;A55:R | CHEMBL2103865 | 1 | 3 | 14,002 | [
"\n RDKit 3D\n\n145148 0 0 0 0 0 0 0 0999 V2000\n -6.9804 2.8768 0.8271 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6525 2.6348 0.2760 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5414 2.5581 1.1414 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.1673 2.9968 0.4427 C ... |
CHEMBL2103938::en3_A26:R;A31:S;A34:R;A36:S;A41:S;A43:S;A45:R;A47:R;A49:R | CHEMBL2103938 | 3 | 1 | 14,005 | [
"\n RDKit 3D\n\n120123 0 0 0 0 0 0 0 0999 V2000\n 7.8896 -0.4524 -3.8940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4600 -0.5825 -2.3502 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4013 -1.2827 -2.1049 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8482 -2.6810 -1.7705 C ... |
CHEMBL2103938::en1_A26:S;A31:S;A34:R;A36:S;A41:S;A43:R;A45:S;A47:S;A49:R | CHEMBL2103938 | 1 | 1 | 14,006 | [
"\n RDKit 3D\n\n120123 0 0 0 0 0 0 0 0999 V2000\n 2.0839 -1.5362 -3.0978 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2648 -0.6881 -2.7858 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0353 0.7492 -3.5289 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5588 0.7087 -4.9113 C ... |
CHEMBL2103865::en2_A2:R;A4:R;A7:R;A9:S;A21:R;A25:S;A26:R;A29:R;A32:R;A34:R;A40:S;A45:S;A47:S;A52:R;A55:S | CHEMBL2103865 | 2 | 4 | 14,007 | [
"\n RDKit 3D\n\n145148 0 0 0 0 0 0 0 0999 V2000\n -7.1310 2.0578 -2.7125 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6811 1.8133 -2.2730 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4121 1.8474 -0.8950 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.9550 2.4477 -0.5952 C ... |
CHEMBL2103938::en4_A26:R;A31:R;A34:R;A36:S;A41:R;A43:S;A45:S;A47:R;A49:S | CHEMBL2103938 | 4 | 1 | 14,011 | [
"\n RDKit 3D\n\n120123 0 0 0 0 0 0 0 0999 V2000\n 6.6259 2.8234 4.0071 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6891 2.7969 2.5902 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5317 2.4586 1.9690 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6593 0.9935 1.7119 C ... |
CHEMBL2103865::en4_A2:S;A4:R;A7:S;A9:R;A21:S;A25:R;A26:R;A29:S;A32:S;A34:R;A40:S;A45:R;A47:S;A52:R;A55:S | CHEMBL2103865 | 4 | 3 | 14,012 | [
"\n RDKit 3D\n\n145148 0 0 0 0 0 0 0 0999 V2000\n 7.9142 -4.2990 0.1228 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8578 -3.9875 0.8597 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8929 -3.2319 -0.0116 C 0 0 1 0 0 0 0 0 0 0 0 0\n 4.8239 -2.8953 0.9224 C ... |
CHEMBL2103985::en0_A8:R | CHEMBL2103985 | 0 | 7 | 14,015 | [
"\n RDKit 3D\n\n 57 58 0 0 0 0 0 0 0 0999 V2000\n -0.8494 0.0881 -2.9871 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2075 -0.2439 -1.5158 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5009 0.4866 -0.4454 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8348 0.3246 0.6838 O ... |
CHEMBL2103957::en3_A1:S;A4:R;A6:R;A8:R;A11:S;A13:R;A15:R;A18:R;A21:R;A22:S;A25:R;A27:S;A36:R | CHEMBL2103957 | 3 | 2 | 14,022 | [
"\n RDKit 3D\n\n 82 87 0 0 0 0 0 0 0 0999 V2000\n 0.0876 1.2997 1.4961 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0056 0.5642 0.1725 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.6807 1.8398 -0.6873 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9456 2.2231 -0.1038 C ... |
CHEMBL2103942::en0_A3:R;A7:S;A9:R;A15:R;A23:S;A24:R;A26:S;A29:S;A32:S;A34:R;A36:S | CHEMBL2103942 | 0 | 1 | 14,024 | [
"\n RDKit 3D\n\n 96100 0 0 0 0 0 0 0 0999 V2000\n -2.9425 -5.3068 -0.1906 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5140 -4.1648 -0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0146 -2.9426 0.6965 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4629 -1.5653 0.7564 C ... |
CHEMBL2103938::en2_A26:S;A31:S;A34:R;A36:R;A41:R;A43:R;A45:R;A47:S;A49:R | CHEMBL2103938 | 2 | 1 | 14,025 | [
"\n RDKit 3D\n\n120123 0 0 0 0 0 0 0 0999 V2000\n 8.0476 -1.8645 3.4257 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8533 -1.5485 4.1896 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8180 -1.1471 3.2203 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8172 0.1307 2.6136 C ... |
CHEMBL2103985::en1_A8:S | CHEMBL2103985 | 1 | 6 | 14,026 | [
"\n RDKit 3D\n\n 57 58 0 0 0 0 0 0 0 0999 V2000\n -2.7034 1.7479 -1.5711 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7461 0.6777 -0.7057 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5981 1.3977 -0.1375 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1895 2.5186 -0.2632 O ... |
CHEMBL2103839::en2_A2:R;A4:R;A7:S;A9:R;A21:R;A25:R;A26:R;A29:S;A32:S;A38:S;A45:R;A50:R;A52:R;A57:S;A60:S | CHEMBL2103839 | 2 | 5 | 14,032 | [
"\n RDKit 3D\n\n153156 0 0 0 0 0 0 0 0999 V2000\n -7.2377 2.0723 -2.4338 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8657 1.7928 -1.7701 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7213 2.6225 -0.5034 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.1359 2.8084 -0.2515 C ... |
CHEMBL2103942::en1_A3:R;A7:S;A9:S;A15:S;A23:R;A24:S;A26:S;A29:R;A32:S;A34:S;A36:S | CHEMBL2103942 | 1 | 1 | 14,037 | [
"\n RDKit 3D\n\n 96100 0 0 0 0 0 0 0 0999 V2000\n -2.7654 5.3356 -1.1586 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1796 3.8017 -0.6081 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3467 3.0424 -0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7358 1.6368 0.1814 C ... |
CHEMBL2103942::en3_A3:S;A7:R;A9:R;A15:R;A23:S;A24:R;A26:S;A29:S;A32:S;A34:S;A36:S | CHEMBL2103942 | 3 | 1 | 14,038 | [
"\n RDKit 3D\n\n 96100 0 0 0 0 0 0 0 0999 V2000\n -4.8007 5.3912 -2.1628 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2852 4.1110 -1.1293 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1273 3.6351 -1.2564 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6359 2.6023 -0.2091 C ... |
CHEMBL2103942::en4_A3:R;A7:S;A9:S;A15:R;A23:R;A24:R;A26:S;A29:S;A32:S;A34:R;A36:R | CHEMBL2103942 | 4 | 1 | 14,039 | [
"\n RDKit 3D\n\n 96100 0 0 0 0 0 0 0 0999 V2000\n -5.9666 -4.1406 -3.1072 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4502 -3.4466 -1.8747 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1739 -2.8028 -1.7533 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5884 -2.0246 -0.5977 C ... |
CHEMBL2103942::en2_A3:R;A7:S;A9:R;A15:S;A23:R;A24:R;A26:R;A29:R;A32:S;A34:R;A36:R | CHEMBL2103942 | 2 | 1 | 14,040 | [
"\n RDKit 3D\n\n 96100 0 0 0 0 0 0 0 0999 V2000\n 0.9677 -0.6980 -6.1023 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1515 -0.9439 -4.8072 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3465 -1.5901 -3.8166 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4600 -1.7915 -2.6099 C ... |
CHEMBL2103982::en0_A4:R;A5:R;A9:R;A42:R | CHEMBL2103982 | 0 | 8 | 14,041 | [
"\n RDKit 3D\n\n 74 78 0 0 0 0 0 0 0 0999 V2000\n 8.4643 -0.8826 -1.1374 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2939 -0.2443 -0.8755 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3816 -0.2054 -2.0537 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5086 -0.5916 0.6819 S ... |
CHEMBL2096637::en3_A2:S;A3:S;A4:R;A5:S;A6:R;A7:R;A8:S;A12:R;A15:R;A17:R;A21:S;A28:R;A29:R;A33:S;A35:R;A39:R;A40:R;A41:R;A42:S | CHEMBL2096637 | 3 | 9 | 14,049 | [
"\n RDKit 3D\n\n107114 0 0 0 0 0 0 0 0999 V2000\n -7.3740 2.8089 -0.4002 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7840 1.9017 0.6977 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8939 0.9110 0.5114 C 0 0 2 0 0 0 0 0 0 0 0 0\n -6.4964 -0.4851 0.9831 C ... |
CHEMBL2103903::en4_A4:R;A7:S;A9:R;A14:S;A16:R;A32:S;A36:S;A38:R;A42:S | CHEMBL2103903 | 4 | 3 | 14,058 | [
"\n RDKit 3D\n\n102107 0 0 0 0 0 0 0 0999 V2000\n -6.6320 4.7601 -2.3096 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9283 3.6929 -1.1361 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2543 3.8543 -0.0147 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7793 3.1652 -1.6636 O ... |
CHEMBL2103957::en0_A1:S;A4:R;A6:S;A8:R;A11:R;A13:R;A15:S;A18:S;A21:S;A22:R;A25:S;A27:S;A36:R | CHEMBL2103957 | 0 | 2 | 14,061 | [
"\n RDKit 3D\n\n 82 87 0 0 0 0 0 0 0 0999 V2000\n -0.0508 -0.3285 -2.0901 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1785 -0.4883 -0.4647 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.6609 0.8943 0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2479 0.7528 -0.1987 C ... |
CHEMBL2103957::en1_A1:R;A4:R;A6:R;A8:R;A11:R;A13:R;A15:S;A18:R;A21:R;A22:S;A25:S;A27:S;A36:R | CHEMBL2103957 | 1 | 3 | 14,063 | [
"\n RDKit 3D\n\n 82 87 0 0 0 0 0 0 0 0999 V2000\n -0.7116 1.5479 1.2670 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2141 0.0717 0.6288 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.5220 -0.9361 1.4901 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9471 -1.1360 1.6885 C ... |
CHEMBL2103957::en4_A1:R;A4:R;A6:R;A8:S;A11:R;A13:R;A15:R;A18:R;A21:S;A22:S;A25:R;A27:R;A36:S | CHEMBL2103957 | 4 | 2 | 14,066 | [
"\n RDKit 3D\n\n 82 87 0 0 0 0 0 0 0 0999 V2000\n -0.0730 -1.9183 1.8791 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1850 -1.2806 0.7058 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.2180 -1.9312 -0.4961 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6181 -2.3217 -0.4711 C ... |
CHEMBL2103948::en4_A5:S;A19:S;A21:R;A23:R;A32:R;A36:R;A42:S;A57:S;A69:R;A70:S | CHEMBL2103948 | 4 | 6 | 14,068 | [
"\n RDKit 3D\n\n139149 0 0 0 0 0 0 0 0999 V2000\n 3.9136 -1.0331 5.0651 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7921 -1.5621 3.7031 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6227 -0.4583 2.9103 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0858 -0.9235 1.7174 C ... |
CHEMBL2103997::en2_A7:S;A10:S;A12:S;A14:S | CHEMBL2103997 | 2 | 2 | 14,074 | [
"\n RDKit 3D\n\n 31 32 0 0 0 0 0 0 0 0999 V2000\n -6.6442 1.2607 -0.1019 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4973 0.6671 0.1859 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1595 0.3977 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6516 -0.8197 -0.2068 C ... |
CHEMBL2103969::en0_A1:S;A27:S | CHEMBL2103969 | 0 | 11 | 14,076 | [
"\n RDKit 3D\n\n 92 93 0 0 0 0 0 0 0 0999 V2000\n -7.4157 -5.7308 -1.6194 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8949 -5.4540 -1.2663 C 0 0 2 0 0 0 0 0 0 0 0 0\n -5.3908 -5.5958 0.0099 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7585 -3.7564 -1.4148 C ... |
CHEMBL2103957::en2_A1:R;A4:R;A6:S;A8:R;A11:R;A13:R;A15:R;A18:S;A21:R;A22:S;A25:R;A27:R;A36:R | CHEMBL2103957 | 2 | 2 | 14,087 | [
"\n RDKit 3D\n\n 82 87 0 0 0 0 0 0 0 0999 V2000\n -1.0016 0.6453 -3.1618 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6530 0.2612 -1.5558 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.4173 -0.6421 -1.3806 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9202 -0.2722 -1.7672 C ... |
CHEMBL2103992::en3_A1:S;A9:S;A10:S;A13:R;A15:R;A18:S | CHEMBL2103992 | 3 | 1 | 14,089 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n 2.7159 -0.2598 1.7980 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2545 0.0083 0.5416 C 0 0 1 0 0 0 0 0 0 0 0 0\n 3.1958 1.3178 -0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6634 0.7298 -0.3884 C ... |
CHEMBL2103982::en2_A4:R;A5:S;A9:R;A42:R | CHEMBL2103982 | 2 | 6 | 14,090 | [
"\n RDKit 3D\n\n 74 78 0 0 0 0 0 0 0 0999 V2000\n -9.0444 0.2568 2.8397 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.8978 -0.4930 2.0073 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.4647 -1.2957 1.0355 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0517 1.0876 0.9977 S ... |
CHEMBL2103997::en3_A7:R;A10:S;A12:S;A14:S | CHEMBL2103997 | 3 | 2 | 14,096 | [
"\n RDKit 3D\n\n 31 32 0 0 0 0 0 0 0 0999 V2000\n 6.8584 -0.3696 -1.0497 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8472 -0.7089 -0.6485 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5201 -0.6609 -0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6165 0.0222 -0.9735 C ... |
CHEMBL2103997::en0_A7:S;A10:R;A12:S;A14:S | CHEMBL2103997 | 0 | 2 | 14,098 | [
"\n RDKit 3D\n\n 31 32 0 0 0 0 0 0 0 0999 V2000\n 6.5168 0.1651 -0.6735 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4752 -0.2205 -0.6371 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1126 -0.2317 -0.7264 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5904 -1.2047 0.1097 C ... |
CHEMBL2104004::en1_A1:R;A5:R | CHEMBL2104004 | 1 | 3 | 14,100 | [
"\n RDKit 3D\n\n 47 47 0 0 0 0 0 0 0 0999 V2000\n 0.3424 -2.3220 0.2046 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6189 -1.0118 0.5157 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.9267 -0.3635 -0.0017 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0562 -0.1127 0.7960 C ... |
CHEMBL2103987::en0_A6:R;A7:S;A10:R;A12:R;A15:S;A18:S | CHEMBL2103987 | 0 | 1 | 14,103 | [
"\n RDKit 3D\n\n 59 63 0 0 0 0 0 0 0 0999 V2000\n 3.9681 0.0313 2.0953 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6132 0.2492 0.7813 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2960 1.8160 0.4412 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2039 0.4828 0.6529 C ... |
CHEMBL2103982::en3_A4:S;A5:S;A9:R;A42:R | CHEMBL2103982 | 3 | 7 | 14,104 | [
"\n RDKit 3D\n\n 74 78 0 0 0 0 0 0 0 0999 V2000\n -6.7999 -0.4044 -1.9946 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1813 -1.7741 -1.0364 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.8813 -2.5960 -1.8753 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5717 -2.4056 -0.2717 S ... |
CHEMBL2104004::en2_A1:S;A5:S | CHEMBL2104004 | 2 | 4 | 14,111 | [
"\n RDKit 3D\n\n 47 47 0 0 0 0 0 0 0 0999 V2000\n 0.2388 -0.8776 2.0740 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6740 -0.6811 0.7376 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.9803 0.2063 0.6783 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2301 -0.4887 0.5367 C ... |
CHEMBL2104004::en0_A1:S;A5:R | CHEMBL2104004 | 0 | 3 | 14,115 | [
"\n RDKit 3D\n\n 47 47 0 0 0 0 0 0 0 0999 V2000\n 1.6543 -1.0051 -2.9531 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0728 -0.4851 -1.6893 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.7690 -0.6181 -0.4475 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8416 0.1258 0.6349 C ... |
CHEMBL2103992::en0_A1:R;A9:R;A10:S;A13:R;A15:R;A18:S | CHEMBL2103992 | 0 | 1 | 14,118 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n 2.6241 -1.5451 -1.0697 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2028 -0.3814 -0.4782 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.9048 0.9691 -1.2645 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4866 0.9824 -0.9779 C ... |
CHEMBL2104006::en0_A3:R | CHEMBL2104006 | 0 | 2 | 14,119 | [
"\n RDKit 3D\n\n 43 45 0 0 0 0 0 0 0 0999 V2000\n 5.2047 0.6848 1.6076 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6160 0.0886 0.4956 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3097 0.6647 -0.7169 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5926 0.1778 -1.9499 C ... |
CHEMBL2103992::en1_A1:S;A9:R;A10:S;A13:R;A15:R;A18:S | CHEMBL2103992 | 1 | 1 | 14,121 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n -3.0937 -1.3577 -1.1940 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4344 -0.4697 -0.1704 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.3606 0.9528 -0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6359 0.5253 0.4377 C ... |
CHEMBL2103992::en2_A1:R;A9:S;A10:S;A13:R;A15:R;A18:S | CHEMBL2103992 | 2 | 1 | 14,122 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n 2.3982 0.0861 -2.0856 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2089 0.0065 -0.4767 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.1613 1.2486 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7079 0.7815 0.0829 C ... |
CHEMBL2104006::en1_A3:S | CHEMBL2104006 | 1 | 3 | 14,123 | [
"\n RDKit 3D\n\n 43 45 0 0 0 0 0 0 0 0999 V2000\n -7.3903 1.5169 -0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5265 0.5618 1.0548 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0738 -0.5422 0.5941 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9824 -0.6355 -0.5793 C ... |
CHEMBL2103997::en1_A7:R;A10:R;A12:S;A14:S | CHEMBL2103997 | 1 | 2 | 14,126 | [
"\n RDKit 3D\n\n 31 32 0 0 0 0 0 0 0 0999 V2000\n 4.3723 3.2769 0.9627 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8732 2.1264 0.8206 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1818 1.1613 0.5219 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7698 0.3396 1.5609 C ... |
CHEMBL2103839::en3_A2:S;A4:R;A7:R;A9:R;A21:R;A25:S;A26:R;A29:R;A32:S;A38:S;A45:R;A50:R;A52:R;A57:S;A60:S | CHEMBL2103839 | 3 | 2 | 14,128 | [
"\n RDKit 3D\n\n153156 0 0 0 0 0 0 0 0999 V2000\n -7.5623 -3.5183 3.1273 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4427 -4.4390 2.6131 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1945 -3.5033 2.5190 C 0 0 1 0 0 0 0 0 0 0 0 0\n -4.0465 -4.5445 2.0479 C ... |
CHEMBL2104004::en3_A1:R;A5:S | CHEMBL2104004 | 3 | 4 | 14,130 | [
"\n RDKit 3D\n\n 47 47 0 0 0 0 0 0 0 0999 V2000\n 1.0692 0.5532 3.4062 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7492 0.4364 2.0507 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.5032 -0.3533 1.2788 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8805 -0.2578 -0.0228 C ... |
CHEMBL2103948::en0_A5:R;A19:S;A21:S;A23:S;A32:R;A36:R;A42:R;A57:S;A69:S;A70:S | CHEMBL2103948 | 0 | 3 | 14,134 | [
"\n RDKit 3D\n\n139149 0 0 0 0 0 0 0 0999 V2000\n 8.0130 -0.8129 3.1378 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4329 0.2237 2.4224 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6782 0.4157 1.2217 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4526 1.5502 0.6590 C ... |
CHEMBL2103992::en4_A1:R;A9:R;A10:R;A13:R;A15:R;A18:S | CHEMBL2103992 | 4 | 1 | 14,137 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n -3.1883 -1.0895 1.6649 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4684 -0.4860 0.6169 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.4048 0.8097 0.1476 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5297 0.1501 -0.5636 C ... |
CHEMBL2103997::en4_A7:S;A10:R;A12:R;A14:S | CHEMBL2103997 | 4 | 2 | 14,138 | [
"\n RDKit 3D\n\n 31 32 0 0 0 0 0 0 0 0999 V2000\n 6.3656 1.2329 -1.9316 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4578 0.8222 -1.3003 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2615 0.7651 -0.6539 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4851 1.7753 -0.3267 C ... |
CHEMBL2103987::en1_A6:S;A7:S;A10:R;A12:R;A15:S;A18:S | CHEMBL2103987 | 1 | 1 | 14,140 | [
"\n RDKit 3D\n\n 59 63 0 0 0 0 0 0 0 0999 V2000\n -4.4111 -1.7541 0.4638 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8827 -0.4802 0.6220 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5265 0.3656 1.8551 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2457 -0.1401 0.6315 C ... |
CHEMBL2103987::en3_A6:S;A7:R;A10:R;A12:R;A15:S;A18:S | CHEMBL2103987 | 3 | 1 | 14,141 | [
"\n RDKit 3D\n\n 59 63 0 0 0 0 0 0 0 0999 V2000\n -4.4662 1.1621 -1.4988 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8865 -0.2968 -0.6690 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4050 -1.3274 -1.3944 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2434 -0.1465 -0.6120 C ... |
CHEMBL2103987::en2_A6:R;A7:R;A10:R;A12:R;A15:S;A18:S | CHEMBL2103987 | 2 | 1 | 14,142 | [
"\n RDKit 3D\n\n 59 63 0 0 0 0 0 0 0 0999 V2000\n 4.0238 1.1729 1.6185 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6681 0.3118 0.4158 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6327 1.0046 -0.7177 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3142 0.7335 0.0661 C ... |
CHEMBL2103948::en3_A5:R;A19:S;A21:R;A23:S;A32:R;A36:S;A42:S;A57:R;A69:R;A70:S | CHEMBL2103948 | 3 | 5 | 14,143 | [
"\n RDKit 3D\n\n139149 0 0 0 0 0 0 0 0999 V2000\n -8.3304 2.1981 -1.4301 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.7514 0.6706 -0.7914 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6411 0.0628 -0.3495 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0624 0.2829 0.8559 C ... |
CHEMBL2104010::en1_A7:S | CHEMBL2104010 | 1 | 3 | 14,148 | [
"\n RDKit 3D\n\n 66 69 0 0 0 0 0 0 0 0999 V2000\n 7.4702 -0.6125 -0.7725 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8300 -0.7885 0.5319 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5979 -0.1588 0.5313 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9739 0.1995 -0.5982 C ... |
CHEMBL2103982::en4_A4:R;A5:R;A9:S;A42:R | CHEMBL2103982 | 4 | 7 | 14,151 | [
"\n RDKit 3D\n\n 74 78 0 0 0 0 0 0 0 0999 V2000\n -6.3269 0.7006 2.5126 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3920 0.8891 1.4178 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9263 1.3872 1.8050 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2869 -0.3395 0.1769 S ... |
CHEMBL2103998::en0_A3:R;A7:R;A8:R;A19:R;A30:S | CHEMBL2103998 | 0 | 1 | 14,158 | [
"\n RDKit 3D\n\n 69 73 0 0 0 0 0 0 0 0999 V2000\n -3.1429 -4.6419 -0.1712 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3896 -3.5766 0.6517 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1252 -2.1532 0.1662 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3726 -0.9207 0.9004 C ... |
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