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 |
|---|---|---|---|---|---|
CHEMBL1206833::en4_A14:S;A30:R | CHEMBL1206833 | 4 | 16 | 3,843 | [
"\n RDKit 3D\n\n 87 90 0 0 0 0 0 0 0 0999 V2000\n 7.7145 -1.0840 2.4305 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9387 -1.3814 1.5258 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4521 -1.0955 0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8661 0.1819 -0.2380 C ... |
CHEMBL1213583::en2_A2:R;A6:S;A7:R;A16:R;A17:R;A20:S | CHEMBL1213583 | 2 | 1 | 3,859 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n -4.1912 -2.3097 1.0267 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7992 -1.5734 0.4451 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5063 -0.2054 -0.4256 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.4336 0.7284 -0.2680 O ... |
CHEMBL121810::en3_A18:R;A25:R | CHEMBL121810 | 3 | 2 | 3,860 | [
"\n RDKit 3D\n\n 55 58 0 0 0 0 0 0 0 0999 V2000\n 6.2957 0.6248 -1.5749 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2395 1.1330 -0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8700 0.3810 0.9575 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9333 -0.1905 1.7798 C ... |
CHEMBL1215331::en2_A20:R;A21:R | CHEMBL1215331 | 2 | 1 | 3,862 | [
"\n RDKit 3D\n\n 52 56 0 0 0 0 0 0 0 0999 V2000\n -7.0496 3.6061 1.4366 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9814 2.8838 1.2609 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7394 2.4608 0.9300 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6288 2.3292 1.8742 C ... |
CHEMBL1209734::en2_A12:R;A14:S;A17:R;A20:R;A41:S;A43:S | CHEMBL1209734 | 2 | 7 | 3,863 | [
"\n RDKit 3D\n\n 85 89 0 0 0 0 0 0 0 0999 V2000\n 10.4283 -1.9400 -0.8033 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3226 -1.5535 -1.1890 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2898 -1.4107 -0.4005 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4714 -2.0485 0.7700 N ... |
CHEMBL1209734::en4_A12:R;A14:R;A17:S;A20:R;A41:S;A43:S | CHEMBL1209734 | 4 | 8 | 3,870 | [
"\n RDKit 3D\n\n 85 89 0 0 0 0 0 0 0 0999 V2000\n 6.6027 -4.0122 -0.9156 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6742 -3.2240 0.2042 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6969 -2.1402 0.1609 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8587 -2.2881 -0.7808 N ... |
CHEMBL1208257::en2_A1:R;A7:R;A10:R;A11:R;A15:R;A17:R;A21:S;A23:S;A25:S;A27:R | CHEMBL1208257 | 2 | 1 | 3,878 | [
"\n RDKit 3D\n\n 71 74 0 0 0 0 0 0 0 0999 V2000\n 3.7340 1.9062 0.5092 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8237 0.1807 0.5673 C 0 0 2 0 0 0 0 0 0 0 0 0\n 5.1151 -0.0908 -0.1669 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5061 0.3572 0.4747 C ... |
CHEMBL1208257::en3_A1:S;A7:R;A10:R;A11:R;A15:R;A17:R;A21:S;A23:S;A25:S;A27:R | CHEMBL1208257 | 3 | 1 | 3,879 | [
"\n RDKit 3D\n\n 71 74 0 0 0 0 0 0 0 0999 V2000\n 4.0707 0.4985 -1.8225 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6993 -0.7049 -0.6629 C 0 0 1 0 0 0 0 0 0 0 0 0\n 4.6075 -0.3794 0.5874 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0645 -1.0731 0.3911 C ... |
CHEMBL1213583::en4_A2:R;A6:R;A7:S;A16:R;A17:R;A20:S | CHEMBL1213583 | 4 | 1 | 3,880 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n -4.2479 0.9864 -2.9379 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7654 0.5886 -1.7209 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4192 0.6055 -0.3161 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.4191 -0.1106 0.3154 O ... |
CHEMBL1208017::en0_A1:R;A7:S;A10:S;A11:R;A13:R;A16:R;A17:S;A21:R;A24:R;A26:S;A28:S | CHEMBL1208017 | 0 | 1 | 3,881 | [
"\n RDKit 3D\n\n 72 75 0 0 0 0 0 0 0 0999 V2000\n 3.9924 0.1709 -2.2776 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8818 0.1992 -0.6713 C 0 0 2 0 0 0 0 0 0 0 0 0\n 4.0046 -0.9078 0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2636 -1.8344 -0.3328 C ... |
CHEMBL1209734::en0_A12:R;A14:R;A17:R;A20:R;A41:S;A43:S | CHEMBL1209734 | 0 | 6 | 3,882 | [
"\n RDKit 3D\n\n 85 89 0 0 0 0 0 0 0 0999 V2000\n 9.4331 -2.7456 0.3553 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1572 -2.8625 0.8288 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6500 -1.4283 0.8338 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4756 -0.4218 0.4964 N ... |
CHEMBL121810::en1_A18:R;A25:S | CHEMBL121810 | 1 | 3 | 3,888 | [
"\n RDKit 3D\n\n 55 58 0 0 0 0 0 0 0 0999 V2000\n 6.2136 1.9885 0.7445 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1423 0.3237 1.2556 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8693 -0.3320 0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9941 -1.0161 -0.5941 C ... |
CHEMBL1201748::en0_A2:S;A5:S;A7:S;A11:R;A14:S;A19:S;A20:S;A30:S;A33:S;A37:R;A39:R | CHEMBL1201748 | 0 | 3 | 3,891 | [
"\n RDKit 3D\n\n117122 0 0 0 0 0 0 0 0999 V2000\n -2.2421 3.9337 1.5635 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8384 2.8625 0.8072 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0113 2.6769 -0.2844 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.7753 2.1103 -1.5123 C ... |
CHEMBL121810::en2_A18:S;A25:R | CHEMBL121810 | 2 | 3 | 3,894 | [
"\n RDKit 3D\n\n 55 58 0 0 0 0 0 0 0 0999 V2000\n 4.4390 2.6928 -1.6652 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9967 1.1871 -0.9841 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0672 0.5229 -0.3574 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3582 0.9880 0.1113 C ... |
CHEMBL1208017::en2_A1:S;A7:R;A10:S;A11:S;A13:S;A16:S;A17:S;A21:R;A24:R;A26:R;A28:S | CHEMBL1208017 | 2 | 2 | 3,897 | [
"\n RDKit 3D\n\n 72 75 0 0 0 0 0 0 0 0999 V2000\n 2.9176 2.1162 0.7221 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4645 0.6833 0.0499 C 0 0 1 0 0 0 0 0 0 0 0 0\n 5.0150 0.7531 0.2265 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7584 -0.0083 -0.9504 C ... |
CHEMBL121810::en0_A18:S;A25:S | CHEMBL121810 | 0 | 2 | 3,899 | [
"\n RDKit 3D\n\n 55 58 0 0 0 0 0 0 0 0999 V2000\n 6.2942 -1.1662 -0.8661 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9010 -0.0394 -1.3627 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6203 1.1910 -0.2972 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6700 2.0864 0.0498 C ... |
CHEMBL1201748::en3_A2:R;A5:R;A7:R;A11:S;A14:S;A19:R;A20:S;A30:S;A33:S;A37:R;A39:R | CHEMBL1201748 | 3 | 4 | 3,901 | [
"\n RDKit 3D\n\n117122 0 0 0 0 0 0 0 0999 V2000\n -1.5414 -4.7327 -1.7228 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3130 -3.7515 -0.8584 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4283 -2.3494 -1.6166 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.9002 -2.0841 -1.7694 C ... |
CHEMBL1208257::en1_A1:S;A7:S;A10:R;A11:R;A15:R;A17:R;A21:S;A23:S;A25:S;A27:R | CHEMBL1208257 | 1 | 1 | 3,905 | [
"\n RDKit 3D\n\n 71 74 0 0 0 0 0 0 0 0999 V2000\n 3.7672 2.1551 -0.3803 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5007 0.5387 -0.7294 C 0 0 1 0 0 0 0 0 0 0 0 0\n 4.8207 0.0104 -1.1172 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8666 -0.2623 0.0407 C ... |
CHEMBL1201397::en4_A2:R;A6:R;A8:R;A10:S;A12:R;A16:R;A18:R;A21:R;A23:R;A25:R;A27:R;A30:S;A34:R;A36:R;A40:S;A42:S;A44:S;A46:R;A48:S | CHEMBL1201397 | 4 | 1 | 3,906 | [
"\n RDKit 3D\n\n121123 0 0 0 0 0 0 0 0999 V2000\n -3.6866 2.4215 4.5516 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2400 1.5152 3.4693 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6508 2.2263 2.1234 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.5654 1.1165 1.1753 O ... |
CHEMBL1208257::en0_A1:R;A7:S;A10:R;A11:R;A15:R;A17:R;A21:S;A23:S;A25:S;A27:R | CHEMBL1208257 | 0 | 1 | 3,907 | [
"\n RDKit 3D\n\n 71 74 0 0 0 0 0 0 0 0999 V2000\n 4.6478 -1.2714 -0.5240 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8139 -0.2548 -0.5766 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.7613 0.7384 0.7326 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1140 1.4886 1.0432 C ... |
CHEMBL1214186::en3_A10:S;A12:S;A14:R;A18:S;A23:R;A25:S | CHEMBL1214186 | 3 | 4 | 3,908 | [
"\n RDKit 3D\n\n 50 52 0 0 0 0 0 0 0 0999 V2000\n -6.4751 -1.1969 2.4996 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6896 -1.3013 1.4634 C 0 0 0 0 0 3 0 0 0 0 0 0\n -6.0296 -1.8344 0.4139 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2665 -1.7918 -0.7176 C ... |
CHEMBL1214186::en1_A10:S;A12:R;A14:R;A18:S;A23:R;A25:S | CHEMBL1214186 | 1 | 3 | 3,912 | [
"\n RDKit 3D\n\n 50 52 0 0 0 0 0 0 0 0999 V2000\n 7.2820 1.5394 -0.8346 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3810 0.5124 -0.3589 C 0 0 0 0 0 3 0 0 0 0 0 0\n 6.7080 -0.5474 -0.1009 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8275 -1.4151 0.2522 C ... |
CHEMBL1214186::en0_A10:R;A12:R;A14:R;A18:S;A23:R;A25:S | CHEMBL1214186 | 0 | 3 | 3,915 | [
"\n RDKit 3D\n\n 50 52 0 0 0 0 0 0 0 0999 V2000\n 6.9023 0.8282 2.2063 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3282 0.7462 1.1421 C 0 0 0 0 0 3 0 0 0 0 0 0\n 7.0024 1.4728 0.0847 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4368 1.5826 -1.0631 C ... |
CHEMBL1214186::en2_A10:R;A12:S;A14:R;A18:S;A23:R;A25:S | CHEMBL1214186 | 2 | 2 | 3,918 | [
"\n RDKit 3D\n\n 50 52 0 0 0 0 0 0 0 0999 V2000\n 7.1404 0.9742 -1.6982 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9870 0.7809 -1.0873 C 0 0 0 0 0 3 0 0 0 0 0 0\n 5.4708 2.1626 -0.7265 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3448 2.1350 -0.2058 C ... |
CHEMBL12213::en0_A12:S;A23:R | CHEMBL12213 | 0 | 7 | 3,920 | [
"\n RDKit 3D\n\n 61 63 0 0 0 0 0 0 0 0999 V2000\n -3.2321 -0.7762 -2.1959 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9310 -0.7314 -0.9036 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9045 0.4553 -0.9615 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0565 0.1760 -0.4382 C ... |
CHEMBL1214186::en4_A10:R;A12:R;A14:S;A18:S;A23:R;A25:S | CHEMBL1214186 | 4 | 2 | 3,927 | [
"\n RDKit 3D\n\n 50 52 0 0 0 0 0 0 0 0999 V2000\n -8.0662 0.3690 0.7334 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8774 0.5125 0.1442 C 0 0 0 0 0 3 0 0 0 0 0 0\n -6.9912 1.4051 -1.0035 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8315 1.6804 -1.7118 C ... |
CHEMBL1206833::en3_A14:R;A30:S | CHEMBL1206833 | 3 | 15 | 3,929 | [
"\n RDKit 3D\n\n 87 90 0 0 0 0 0 0 0 0999 V2000\n 5.4490 4.8444 -0.2324 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3096 3.9344 0.4266 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7066 3.1189 1.4945 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7225 2.0316 0.9584 C ... |
CHEMBL1201397::en1_A2:S;A6:S;A8:S;A10:R;A12:S;A16:S;A18:S;A21:R;A23:S;A25:S;A27:R;A30:S;A34:S;A36:S;A40:R;A42:S;A44:R;A46:S;A48:R | CHEMBL1201397 | 1 | 1 | 3,944 | [
"\n RDKit 3D\n\n121123 0 0 0 0 0 0 0 0999 V2000\n -6.5930 1.0106 -2.6482 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1507 0.1746 -2.8187 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2818 0.1577 -1.5624 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.8690 -0.2701 -1.9695 O ... |
CHEMBL12213::en3_A12:R;A23:S | CHEMBL12213 | 3 | 6 | 3,945 | [
"\n RDKit 3D\n\n 61 63 0 0 0 0 0 0 0 0999 V2000\n -2.6051 -0.1285 0.5722 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4487 -0.1619 -0.4267 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4164 -0.9436 -0.4539 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6407 -0.6681 -0.2376 C ... |
CHEMBL1208017::en1_A1:R;A7:S;A10:S;A11:S;A13:S;A16:R;A17:R;A21:R;A24:S;A26:S;A28:S | CHEMBL1208017 | 1 | 2 | 3,951 | [
"\n RDKit 3D\n\n 72 75 0 0 0 0 0 0 0 0999 V2000\n -5.3051 -0.9347 1.4702 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1923 -0.7792 0.4929 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.1317 -1.6706 -0.5736 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3737 -1.9153 -1.3105 C ... |
CHEMBL1222250::en1_A2:R;A4:S;A6:R;A8:R;A10:S | CHEMBL1222250 | 1 | 1 | 3,953 | [
"\n RDKit 3D\n\n 24 24 0 0 0 0 0 0 0 0999 V2000\n 3.1566 0.2786 -0.4958 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3885 -0.9037 0.1103 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9434 -0.3261 -0.0970 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.2573 -1.5222 0.1985 O ... |
CHEMBL1222883::en1_A6:S | CHEMBL1222883 | 1 | 2 | 3,954 | [
"\n RDKit 3D\n\n 36 37 0 0 0 0 0 0 0 0999 V2000\n -2.7726 -0.3907 2.3515 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0005 -0.0148 1.1744 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8303 1.2328 1.0124 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3106 1.7832 1.9016 O ... |
CHEMBL1222883::en0_A6:R | CHEMBL1222883 | 0 | 3 | 3,956 | [
"\n RDKit 3D\n\n 36 37 0 0 0 0 0 0 0 0999 V2000\n -4.2853 0.1065 -1.2865 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6523 -0.7876 -0.0497 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3837 -1.0891 0.9366 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5050 -1.0669 0.9915 O ... |
CHEMBL12213::en2_A12:S;A23:S | CHEMBL12213 | 2 | 8 | 3,959 | [
"\n RDKit 3D\n\n 61 63 0 0 0 0 0 0 0 0999 V2000\n -3.8702 0.5468 -2.0527 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5771 0.2921 -0.7359 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6557 -0.3483 -0.7602 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9663 -1.0539 0.3589 C ... |
CHEMBL1222250::en0_A2:S;A4:S;A6:R;A8:R;A10:S | CHEMBL1222250 | 0 | 1 | 3,967 | [
"\n RDKit 3D\n\n 24 24 0 0 0 0 0 0 0 0999 V2000\n 3.1054 0.0438 -0.1603 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1892 0.0277 0.9071 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8749 0.6770 0.3081 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.0271 0.5342 1.3563 O ... |
CHEMBL1222250::en3_A2:R;A4:R;A6:R;A8:R;A10:S | CHEMBL1222250 | 3 | 1 | 3,968 | [
"\n RDKit 3D\n\n 24 24 0 0 0 0 0 0 0 0999 V2000\n 2.7661 0.9784 0.3198 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2022 -0.0261 -0.5368 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7319 0.2234 -0.2252 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.1496 -0.6426 -1.1536 O ... |
CHEMBL1208017::en3_A1:R;A7:R;A10:R;A11:R;A13:S;A16:R;A17:R;A21:R;A24:S;A26:S;A28:R | CHEMBL1208017 | 3 | 2 | 3,969 | [
"\n RDKit 3D\n\n 72 75 0 0 0 0 0 0 0 0999 V2000\n -4.6328 -2.6390 -0.4232 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9082 -1.5326 0.1683 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.9222 -0.1923 0.1311 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7408 -0.2511 1.3558 C ... |
CHEMBL12213::en1_A12:R;A23:R | CHEMBL12213 | 1 | 7 | 3,971 | [
"\n RDKit 3D\n\n 61 63 0 0 0 0 0 0 0 0999 V2000\n -5.2336 1.9273 1.2900 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6529 0.3803 1.2409 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4596 -0.3008 0.5608 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8905 -1.1271 -0.4462 C ... |
CHEMBL122270::en1_A2:R;A15:R;A17:S | CHEMBL122270 | 1 | 2 | 3,978 | [
"\n RDKit 3D\n\n 52 54 0 0 0 0 0 0 0 0999 V2000\n -0.8549 -0.0863 -2.1994 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3967 -1.0387 -0.9287 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0440 -1.0441 -0.7345 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.0142 0.1828 -0.6220 C ... |
CHEMBL1222250::en2_A2:S;A4:R;A6:R;A8:R;A10:S | CHEMBL1222250 | 2 | 1 | 3,980 | [
"\n RDKit 3D\n\n 24 24 0 0 0 0 0 0 0 0999 V2000\n 2.6914 0.6189 0.4024 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7932 -0.0704 -0.3887 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9188 -0.8224 0.3989 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.2456 -1.6780 -0.4640 O ... |
CHEMBL1222250::en4_A2:S;A4:S;A6:S;A8:R;A10:S | CHEMBL1222250 | 4 | 1 | 3,981 | [
"\n RDKit 3D\n\n 24 24 0 0 0 0 0 0 0 0999 V2000\n 3.3073 -1.0944 -0.4850 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5635 -0.1706 -0.4460 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1849 -0.1939 0.1109 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.6477 -1.2037 -0.6951 O ... |
CHEMBL122270::en3_A2:R;A15:S;A17:S | CHEMBL122270 | 3 | 2 | 3,982 | [
"\n RDKit 3D\n\n 52 54 0 0 0 0 0 0 0 0999 V2000\n -0.8279 1.4677 -1.1670 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5253 -0.0557 -0.5189 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8230 -0.3504 -0.9102 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.9794 0.2047 0.0154 C ... |
CHEMBL1229::en3_A7:R;A14:S;A19:R | CHEMBL1229 | 3 | 1 | 3,984 | [
"\n RDKit 3D\n\n 50 50 0 0 0 0 0 0 0 0999 V2000\n 5.7573 2.0463 0.2318 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4876 0.4021 0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2092 0.2953 0.4871 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2695 0.6796 -0.2753 C ... |
CHEMBL1201748::en1_A2:R;A5:S;A7:R;A11:R;A14:S;A19:R;A20:S;A30:S;A33:R;A37:R;A39:R | CHEMBL1201748 | 1 | 5 | 3,985 | [
"\n RDKit 3D\n\n117122 0 0 0 0 0 0 0 0999 V2000\n -0.8569 -5.2862 1.3159 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4403 -4.1248 1.6037 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5836 -3.1635 0.4259 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.9649 -3.0609 -0.0750 C ... |
CHEMBL122270::en0_A2:S;A15:R;A17:S | CHEMBL122270 | 0 | 3 | 3,990 | [
"\n RDKit 3D\n\n 52 54 0 0 0 0 0 0 0 0999 V2000\n -0.1092 -2.6446 -0.8396 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1801 -1.3999 -0.8262 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1375 -0.5799 -1.2007 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.0415 -0.3859 0.0762 C ... |
CHEMBL1229211::en2_A1:R;A5:S | CHEMBL1229211 | 2 | 3 | 3,993 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n -5.4968 1.6818 1.4410 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3753 0.5113 0.3692 C 0 0 2 0 0 0 0 0 0 0 0 0\n -6.2089 -0.4933 0.6668 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0536 -1.5590 -0.4629 C ... |
CHEMBL1229211::en1_A1:S;A5:R | CHEMBL1229211 | 1 | 4 | 3,996 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n 5.4448 -0.0090 1.8474 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1284 -0.1306 0.4805 C 0 0 1 0 0 0 0 0 0 0 0 0\n 5.6716 -1.1233 -0.3383 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8037 -2.3692 -0.1622 C ... |
CHEMBL1229::en2_A7:S;A14:S;A19:R | CHEMBL1229 | 2 | 1 | 4,000 | [
"\n RDKit 3D\n\n 50 50 0 0 0 0 0 0 0 0999 V2000\n 6.5150 0.5620 -0.9865 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5085 -0.6407 -1.1923 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2967 0.0831 -0.7054 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3875 -0.8397 -0.5501 C ... |
CHEMBL122270::en2_A2:S;A15:S;A17:S | CHEMBL122270 | 2 | 2 | 4,001 | [
"\n RDKit 3D\n\n 52 54 0 0 0 0 0 0 0 0999 V2000\n -0.5136 0.2362 1.5938 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3129 0.1159 0.2638 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8794 -0.2866 -0.3654 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.2156 -0.2802 0.5100 C ... |
CHEMBL1229211::en3_A1:S;A5:S | CHEMBL1229211 | 3 | 5 | 4,003 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n -6.1517 0.8512 -0.7974 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2709 0.3155 0.5687 C 0 0 1 0 0 0 0 0 0 0 0 0\n -5.7536 -0.7357 1.2649 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4265 -1.9927 0.3706 C ... |
CHEMBL1227::en4_A8:S;A9:R;A13:R;A14:S;A19:R | CHEMBL1227 | 4 | 1 | 4,008 | [
"\n RDKit 3D\n\n 37 41 0 0 0 0 0 0 0 0999 V2000\n 4.0068 0.8466 -1.1833 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0710 -0.1286 -0.6242 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3096 -1.1218 0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3646 -1.8834 0.6100 C ... |
CHEMBL1229569::en1_A16:S;A18:S;A21:R | CHEMBL1229569 | 1 | 2 | 4,009 | [
"\n RDKit 3D\n\n 47 50 0 0 0 0 0 0 0 0999 V2000\n -1.3733 -3.8716 -2.3206 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3883 -2.7222 -1.8299 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2943 -1.9237 -1.2176 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0495 -2.5165 -1.1366 C ... |
CHEMBL1229::en0_A7:S;A14:R;A19:R | CHEMBL1229 | 0 | 1 | 4,011 | [
"\n RDKit 3D\n\n 50 50 0 0 0 0 0 0 0 0999 V2000\n 5.2585 -2.5181 -0.8167 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4112 -2.0726 -1.7275 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2882 -1.3029 -1.0960 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5101 -0.1462 -0.5138 C ... |
CHEMBL1227::en2_A8:S;A9:S;A13:S;A14:S;A19:R | CHEMBL1227 | 2 | 1 | 4,012 | [
"\n RDKit 3D\n\n 37 41 0 0 0 0 0 0 0 0999 V2000\n -1.3430 4.1442 0.2062 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4189 2.6169 0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4637 2.3393 -0.6918 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4994 0.9642 -1.0324 C ... |
CHEMBL1229::en1_A7:R;A14:R;A19:R | CHEMBL1229 | 1 | 1 | 4,013 | [
"\n RDKit 3D\n\n 50 50 0 0 0 0 0 0 0 0999 V2000\n 5.4857 -1.3080 1.3715 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5869 -1.9519 0.4120 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3585 -1.1087 0.6566 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6680 -0.9258 -0.4108 C ... |
CHEMBL1201748::en2_A2:S;A5:R;A7:R;A11:S;A14:R;A19:S;A20:R;A30:S;A33:R;A37:R;A39:R | CHEMBL1201748 | 2 | 6 | 4,014 | [
"\n RDKit 3D\n\n117122 0 0 0 0 0 0 0 0999 V2000\n -1.2988 -1.8771 -4.9183 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1305 -1.1826 -3.7276 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2209 -1.5797 -2.4577 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.6741 -1.8000 -2.2952 C ... |
CHEMBL1201397::en2_A2:R;A6:R;A8:R;A10:S;A12:S;A16:S;A18:S;A21:S;A23:S;A25:S;A27:R;A30:R;A34:R;A36:S;A40:S;A42:R;A44:R;A46:R;A48:R | CHEMBL1201397 | 2 | 2 | 4,020 | [
"\n RDKit 3D\n\n121123 0 0 0 0 0 0 0 0999 V2000\n -6.6677 2.1367 -0.1952 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2774 2.4460 -0.6969 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9978 2.1609 0.0379 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.9222 1.7659 -0.9491 O ... |
CHEMBL1229569::en0_A16:R;A18:S;A21:R | CHEMBL1229569 | 0 | 1 | 4,022 | [
"\n RDKit 3D\n\n 47 50 0 0 0 0 0 0 0 0999 V2000\n -1.1207 -3.3036 -2.3840 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1302 -2.3419 -1.4877 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0479 -1.5470 -1.0072 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3858 -1.9879 -1.4614 C ... |
CHEMBL1229211::en0_A1:R;A5:R | CHEMBL1229211 | 0 | 5 | 4,023 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n -6.1617 1.1903 -0.6662 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3702 -0.2228 0.0380 C 0 0 2 0 0 0 0 0 0 0 0 0\n -5.8158 -0.3319 1.4618 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3321 0.7601 2.4271 C ... |
CHEMBL122270::en4_A2:S;A15:R;A17:R | CHEMBL122270 | 4 | 4 | 4,028 | [
"\n RDKit 3D\n\n 52 54 0 0 0 0 0 0 0 0999 V2000\n -0.6270 0.1531 -1.6164 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2194 -0.2463 -0.1103 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2334 -0.3272 0.0630 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.7103 -1.6277 -0.7298 C ... |
CHEMBL1229::en4_A7:S;A14:R;A19:S | CHEMBL1229 | 4 | 1 | 4,032 | [
"\n RDKit 3D\n\n 50 50 0 0 0 0 0 0 0 0999 V2000\n 5.3985 -0.6576 2.9697 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8410 -1.8664 2.1376 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9158 -1.0280 1.2730 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7416 -0.9624 1.7115 C ... |
CHEMBL1227::en0_A8:S;A9:R;A13:S;A14:S;A19:R | CHEMBL1227 | 0 | 1 | 4,033 | [
"\n RDKit 3D\n\n 37 41 0 0 0 0 0 0 0 0999 V2000\n 3.9039 1.2553 -0.3630 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9916 0.1631 -0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2422 -0.8438 0.6108 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2972 -1.7492 0.9370 C ... |
CHEMBL1227::en1_A8:R;A9:R;A13:S;A14:S;A19:R | CHEMBL1227 | 1 | 1 | 4,034 | [
"\n RDKit 3D\n\n 37 41 0 0 0 0 0 0 0 0999 V2000\n 4.1641 0.3566 -0.7514 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1139 -0.4673 -0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2258 -1.4498 0.4746 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2043 -2.1045 1.0320 C ... |
CHEMBL1227::en3_A8:R;A9:S;A13:S;A14:S;A19:R | CHEMBL1227 | 3 | 1 | 4,035 | [
"\n RDKit 3D\n\n 37 41 0 0 0 0 0 0 0 0999 V2000\n 3.6975 1.7634 -1.4476 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0010 0.6322 -0.7343 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6195 -0.2074 -0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9710 -1.1507 0.7110 C ... |
CHEMBL1230245::en0_A1:S;A3:R;A5:S | CHEMBL1230245 | 0 | 1 | 4,036 | [
"\n RDKit 3D\n\n 33 34 0 0 0 0 0 0 0 0999 V2000\n -2.4933 -1.1696 -1.1308 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9402 -0.5005 0.1136 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.9702 0.5062 -0.4686 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8149 0.6542 0.7230 C ... |
CHEMBL1230245::en2_A1:S;A3:S;A5:S | CHEMBL1230245 | 2 | 1 | 4,037 | [
"\n RDKit 3D\n\n 33 34 0 0 0 0 0 0 0 0999 V2000\n -2.8950 -2.1072 0.8154 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2491 -0.8858 0.9404 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.0938 0.2008 1.6461 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8779 -0.1776 -0.5011 C ... |
CHEMBL1230245::en4_A1:S;A3:R;A5:R | CHEMBL1230245 | 4 | 1 | 4,038 | [
"\n RDKit 3D\n\n 33 34 0 0 0 0 0 0 0 0999 V2000\n -3.7995 0.8687 -1.4334 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5491 -0.3980 -0.2580 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.8879 0.3577 0.9968 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0399 -0.8394 -0.2057 C ... |
CHEMBL1230245::en3_A1:R;A3:S;A5:S | CHEMBL1230245 | 3 | 1 | 4,039 | [
"\n RDKit 3D\n\n 33 34 0 0 0 0 0 0 0 0999 V2000\n -4.7418 -0.7229 0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4054 -0.0459 0.1787 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.1583 0.6456 1.5095 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0492 -0.6575 -0.2381 C ... |
CHEMBL1229569::en2_A16:R;A18:R;A21:S | CHEMBL1229569 | 2 | 3 | 4,040 | [
"\n RDKit 3D\n\n 47 50 0 0 0 0 0 0 0 0999 V2000\n -0.6664 -3.4252 1.8509 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8821 -2.6420 0.9934 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0799 -1.4497 0.7268 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4758 -1.5345 1.1451 C ... |
CHEMBL1230245::en1_A1:R;A3:R;A5:S | CHEMBL1230245 | 1 | 1 | 4,043 | [
"\n RDKit 3D\n\n 33 34 0 0 0 0 0 0 0 0999 V2000\n -4.7995 0.2936 -0.3866 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2723 0.4700 -0.6365 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.9957 2.0435 -0.3578 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1675 -0.2263 0.1792 C ... |
CHEMBL1231101::en0_A1:S;A5:S | CHEMBL1231101 | 0 | 1 | 4,044 | [
"\n RDKit 3D\n\n 18 18 0 0 0 0 0 0 0 0999 V2000\n 1.4116 -1.6342 0.3647 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6713 -1.0456 -0.4157 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.3449 0.4796 -0.9255 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9381 1.1213 -1.8062 O ... |
CHEMBL1230::en0_A5:S;A8:R;A11:S;A15:R | CHEMBL1230 | 0 | 4 | 4,045 | [
"\n RDKit 3D\n\n 41 42 0 0 0 0 0 0 0 0999 V2000\n -7.9348 0.8704 -0.3740 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6088 0.1732 -0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4602 1.2574 0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1623 0.6312 0.1699 C ... |
CHEMBL1231101::en3_A1:R;A5:R | CHEMBL1231101 | 3 | 2 | 4,049 | [
"\n RDKit 3D\n\n 18 18 0 0 0 0 0 0 0 0999 V2000\n -0.8842 -1.3443 0.7186 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9887 -0.6548 -0.3054 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.6985 0.8047 0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9469 1.0060 1.2000 O ... |
CHEMBL1231101::en2_A1:S;A5:R | CHEMBL1231101 | 2 | 2 | 4,051 | [
"\n RDKit 3D\n\n 18 18 0 0 0 0 0 0 0 0999 V2000\n -1.5761 -1.6891 -0.7433 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8712 -0.8504 0.1553 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.9740 0.2687 0.6970 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9838 0.3515 0.2169 O ... |
CHEMBL1201397::en0_A2:S;A6:R;A8:S;A10:S;A12:S;A16:R;A18:S;A21:S;A23:R;A25:R;A27:R;A30:S;A34:R;A36:S;A40:R;A42:S;A44:S;A46:R;A48:R | CHEMBL1201397 | 0 | 2 | 4,053 | [
"\n RDKit 3D\n\n121123 0 0 0 0 0 0 0 0999 V2000\n -2.0001 -1.8116 -2.2202 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6444 -2.9525 -1.1647 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5250 -1.9823 -0.1991 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.7755 -0.8962 0.4069 O ... |
CHEMBL1213327::en0_A5:S;A9:R;A14:S;A16:S;A27:R;A29:S;A35:S | CHEMBL1213327 | 0 | 11 | 4,055 | [
"\n RDKit 3D\n\n 84 86 0 0 0 0 0 0 0 0999 V2000\n 1.7142 -0.2418 -1.4518 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9573 -0.3962 -0.3488 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8308 1.0788 -0.5729 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5162 -0.2061 1.0793 C ... |
CHEMBL1231101::en1_A1:R;A5:S | CHEMBL1231101 | 1 | 1 | 4,066 | [
"\n RDKit 3D\n\n 18 18 0 0 0 0 0 0 0 0999 V2000\n -1.3857 1.7086 -0.8563 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0999 0.4884 0.2543 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.1339 -0.7044 -0.3217 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4681 -1.0627 -1.3040 O ... |
CHEMBL1230::en4_A5:S;A8:R;A11:R;A15:R | CHEMBL1230 | 4 | 4 | 4,067 | [
"\n RDKit 3D\n\n 41 42 0 0 0 0 0 0 0 0999 V2000\n 5.7550 -0.9455 2.8150 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0442 -0.9211 1.8601 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8715 -1.4519 1.6796 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2230 -1.2171 0.5675 C ... |
CHEMBL1230::en2_A5:S;A8:S;A11:S;A15:R | CHEMBL1230 | 2 | 4 | 4,071 | [
"\n RDKit 3D\n\n 41 42 0 0 0 0 0 0 0 0999 V2000\n -6.0055 -0.7163 -2.8901 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8221 -0.9097 -2.0119 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5245 -1.0958 -2.5369 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3977 -1.1199 -1.6782 C ... |
CHEMBL1231124::en0_A9:R | CHEMBL1231124 | 0 | 3 | 4,075 | [
"\n RDKit 3D\n\n 38 40 0 0 0 0 0 0 0 0999 V2000\n -4.2395 3.4278 -0.3224 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2647 1.7486 -0.2627 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1881 1.0250 -0.1841 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7263 -0.2389 -0.2784 C ... |
CHEMBL1230732::en0_A10:R;A12:R;A19:R;A21:S | CHEMBL1230732 | 0 | 2 | 4,078 | [
"\n RDKit 3D\n\n 37 39 0 0 0 0 0 0 0 0999 V2000\n -6.0384 -1.3350 -0.4307 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0588 -0.5825 -0.0051 C 0 0 0 0 0 3 0 0 0 0 0 0\n -5.4475 0.7048 0.6707 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4964 1.6145 0.9843 C ... |
CHEMBL1230732::en2_A10:R;A12:S;A19:R;A21:S | CHEMBL1230732 | 2 | 2 | 4,080 | [
"\n RDKit 3D\n\n 37 39 0 0 0 0 0 0 0 0999 V2000\n -5.0535 2.9363 -0.1369 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4536 1.5092 0.1195 C 0 0 0 0 0 3 0 0 0 0 0 0\n -5.2341 0.6699 -0.0178 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6525 -0.5830 0.1071 C ... |
CHEMBL1213327::en4_A5:S;A9:R;A14:R;A16:S;A27:R;A29:S;A35:S | CHEMBL1213327 | 4 | 14 | 4,082 | [
"\n RDKit 3D\n\n 84 86 0 0 0 0 0 0 0 0999 V2000\n 0.9591 4.1868 -0.8369 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6683 3.2343 0.4442 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8443 4.3975 1.6389 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8495 2.2869 0.8986 C ... |
CHEMBL1230732::en3_A10:S;A12:S;A19:R;A21:S | CHEMBL1230732 | 3 | 2 | 4,096 | [
"\n RDKit 3D\n\n 37 39 0 0 0 0 0 0 0 0999 V2000\n -3.8782 3.2596 -0.1089 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0341 1.9922 0.2833 C 0 0 0 0 0 3 0 0 0 0 0 0\n -2.6926 1.9630 1.5544 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8786 0.8633 1.8391 C ... |
CHEMBL1230::en1_A5:R;A8:R;A11:S;A15:R | CHEMBL1230 | 1 | 6 | 4,098 | [
"\n RDKit 3D\n\n 41 42 0 0 0 0 0 0 0 0999 V2000\n -7.0951 1.7025 -0.8103 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7496 1.0582 -0.5604 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3478 0.5201 0.5907 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9785 0.0657 0.6504 C ... |
CHEMBL1222251::en1_A1:R;A2:S;A4:S;A6:S;A8:R;A10:R | CHEMBL1222251 | 1 | 1 | 4,104 | [
"\n RDKit 3D\n\n 24 24 0 0 0 0 0 0 0 0999 V2000\n 0.5173 2.1418 1.0758 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4177 1.3542 -0.0821 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.3768 0.3711 -0.2957 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.3148 -0.1218 -1.6247 O ... |
CHEMBL1231124::en1_A9:S | CHEMBL1231124 | 1 | 3 | 4,105 | [
"\n RDKit 3D\n\n 38 40 0 0 0 0 0 0 0 0999 V2000\n 6.6507 -0.5206 -0.5010 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4817 0.0726 -0.4645 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2192 -0.1192 -0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4959 0.9287 -0.3507 C ... |
CHEMBL1230314::en3_A1:R;A4:R;A14:S;A15:S;A16:S;A18:S;A20:R | CHEMBL1230314 | 3 | 1 | 4,108 | [
"\n RDKit 3D\n\n 46 49 0 0 0 0 0 0 0 0999 V2000\n -2.3846 -2.1839 -0.5370 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2391 -0.9200 0.0133 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.6542 -0.5833 1.4326 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0756 -0.9166 1.4938 C ... |
CHEMBL1230732::en4_A10:R;A12:R;A19:S;A21:S | CHEMBL1230732 | 4 | 2 | 4,109 | [
"\n RDKit 3D\n\n 37 39 0 0 0 0 0 0 0 0999 V2000\n -6.3939 -0.0151 -0.7724 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1995 -0.4584 0.0505 C 0 0 0 0 0 3 0 0 0 0 0 0\n -5.2721 -0.9874 1.1493 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1033 -1.2810 1.8574 C ... |
CHEMBL1230::en3_A5:R;A8:S;A11:S;A15:R | CHEMBL1230 | 3 | 4 | 4,111 | [
"\n RDKit 3D\n\n 41 42 0 0 0 0 0 0 0 0999 V2000\n -7.1292 -0.4044 0.3969 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7757 -0.1648 0.4160 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4374 1.2942 -0.2207 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0477 1.6091 -0.2596 C ... |
CHEMBL1213327::en3_A5:R;A9:S;A14:S;A16:S;A27:R;A29:S;A35:S | CHEMBL1213327 | 3 | 10 | 4,115 | [
"\n RDKit 3D\n\n 84 86 0 0 0 0 0 0 0 0999 V2000\n 3.2501 -0.1491 -2.8997 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4783 -0.5666 -1.5486 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2610 0.9816 -0.8428 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2554 -0.9724 -2.0398 C ... |
CHEMBL1230732::en1_A10:S;A12:R;A19:R;A21:S | CHEMBL1230732 | 1 | 2 | 4,125 | [
"\n RDKit 3D\n\n 37 39 0 0 0 0 0 0 0 0999 V2000\n 5.0095 2.3877 0.2368 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3017 1.1775 -0.0372 C 0 0 0 0 0 3 0 0 0 0 0 0\n 4.5801 0.7757 -1.2004 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8833 -0.2599 -1.5760 C ... |
CHEMBL12314::en2_A3:R;A12:S;A24:S | CHEMBL12314 | 2 | 2 | 4,127 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n 0.2446 3.2859 -0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0265 1.9865 -0.8027 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2222 1.5023 -1.2888 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9263 0.5044 -0.2600 C ... |
CHEMBL1232077::en0_A1:S | CHEMBL1232077 | 0 | 1 | 4,129 | [
"\n RDKit 3D\n\n 21 21 0 0 0 0 0 0 0 0999 V2000\n -2.4280 -1.4207 -0.7773 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7867 -0.7470 0.3478 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.3576 0.8579 0.2195 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8179 1.2511 -0.7756 O ... |
CHEMBL1232077::en1_A1:R | CHEMBL1232077 | 1 | 1 | 4,130 | [
"\n RDKit 3D\n\n 21 21 0 0 0 0 0 0 0 0999 V2000\n 1.6692 -1.7926 0.3852 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3866 -0.6401 0.8786 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.3452 0.6311 0.2719 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0932 1.3851 0.8630 O ... |
CHEMBL1201397::en3_A2:R;A6:S;A8:S;A10:R;A12:S;A16:S;A18:R;A21:R;A23:S;A25:R;A27:S;A30:R;A34:R;A36:S;A40:R;A42:S;A44:R;A46:R;A48:S | CHEMBL1201397 | 3 | 2 | 4,131 | [
"\n RDKit 3D\n\n121123 0 0 0 0 0 0 0 0999 V2000\n -4.4613 2.9692 -3.9185 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0770 2.9537 -2.4727 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1554 2.8866 -1.2541 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.0389 1.9131 -1.5823 O ... |
CHEMBL1232132::en1_A1:S | CHEMBL1232132 | 1 | 2 | 4,133 | [
"\n RDKit 3D\n\n 24 24 0 0 0 0 0 0 0 0999 V2000\n -3.4485 -1.3328 -0.0050 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0969 -0.8862 0.3817 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.0958 -0.9530 -0.8009 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4090 -0.6845 -0.4707 C ... |
CHEMBL1231250::en0_A5:R;A6:R;A8:R;A16:S | CHEMBL1231250 | 0 | 1 | 4,135 | [
"\n RDKit 3D\n\n 39 40 0 0 0 0 0 0 0 0999 V2000\n 4.3029 -0.0527 0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1089 -0.0770 -0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6176 1.4829 -0.5546 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6896 2.0903 0.4078 C ... |
CHEMBL1221986::en3_A8:R;A9:S;A11:R;A14:S;A15:S;A17:S;A19:S;A20:R;A26:R;A28:S;A31:R | CHEMBL1221986 | 3 | 1 | 4,136 | [
"\n RDKit 3D\n\n 72 77 0 0 0 0 0 0 0 0999 V2000\n 6.2375 0.4937 -1.6225 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5500 -0.1698 -0.3273 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1616 0.8259 0.6743 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5541 2.2694 0.7961 C ... |
CHEMBL1231391::en0_A4:R;A5:S;A7:S;A9:S;A13:S | CHEMBL1231391 | 0 | 1 | 4,137 | [
"\n RDKit 3D\n\n 30 30 0 0 0 0 0 0 0 0999 V2000\n -3.9899 1.9184 -1.3025 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5247 1.6843 -0.5815 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0110 2.8459 0.0173 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8183 0.6589 -0.6201 N ... |
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