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 |
|---|---|---|---|---|---|
CHEMBL1794685::en4_A7:R;A9:R;A16:S;A18:S | CHEMBL1794685 | 4 | 1 | 10,250 | [
"\n RDKit 3D\n\n 36 37 0 0 0 0 0 0 0 0999 V2000\n -5.9692 -0.3485 -0.1565 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0787 -0.7662 1.0606 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5037 -0.5712 2.1719 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5376 -0.6499 0.7048 C ... |
CHEMBL1779325::en1_A4:R;A5:R;A8:R;A11:R;A13:R;A15:R;A20:R;A25:R | CHEMBL1779325 | 1 | 8 | 10,251 | [
"\n RDKit 3D\n\n 66 66 0 0 0 0 0 0 0 0999 V2000\n -1.6757 2.7953 -1.3058 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6163 1.5897 -0.7373 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7831 1.9971 -0.8392 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9831 0.6433 -0.2013 N ... |
CHEMBL180101::en0_A10:R;A17:S | CHEMBL180101 | 0 | 2 | 10,259 | [
"\n RDKit 3D\n\n 46 48 0 0 0 0 0 0 0 0999 V2000\n 4.0622 0.0083 2.1919 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9239 -1.0979 2.2597 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9606 -0.4195 1.3651 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2482 -0.5552 0.0138 C ... |
CHEMBL1773903::en3_A4:S;A31:R;A33:S;A36:R;A42:S | CHEMBL1773903 | 3 | 7 | 10,261 | [
"\n RDKit 3D\n\n102104 0 0 0 0 0 0 0 0999 V2000\n -10.2490 2.0487 2.9505 C 0 0 0 0 0 0 0 0 0 0 0 0\n -11.1922 1.3808 2.0605 C 0 0 0 0 0 0 0 0 0 0 0 0\n -12.3113 2.0101 2.0317 O 0 0 0 0 0 0 0 0 0 0 0 0\n -10.6059 0.6357 1.2447 O ... |
CHEMBL1779325::en3_A4:R;A5:S;A8:R;A11:R;A13:R;A15:R;A20:R;A25:R | CHEMBL1779325 | 3 | 7 | 10,268 | [
"\n RDKit 3D\n\n 66 66 0 0 0 0 0 0 0 0999 V2000\n -0.6606 -2.6295 -0.1651 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6038 -1.7816 -0.3846 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6608 -1.0263 -1.4781 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3154 -1.2847 0.6310 N ... |
CHEMBL180101::en2_A10:R;A17:R | CHEMBL180101 | 2 | 2 | 10,275 | [
"\n RDKit 3D\n\n 46 48 0 0 0 0 0 0 0 0999 V2000\n 3.1196 2.3227 -2.0501 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2907 2.5784 -0.8133 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5356 1.7406 -0.3038 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2100 0.7343 0.4538 C ... |
CHEMBL180101::en3_A10:S;A17:R | CHEMBL180101 | 3 | 3 | 10,277 | [
"\n RDKit 3D\n\n 46 48 0 0 0 0 0 0 0 0999 V2000\n -4.7034 -2.2972 1.2515 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7233 -1.4985 2.0920 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5844 -0.8673 1.3195 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6609 0.0532 0.3594 C ... |
CHEMBL1801204::en3_A16:R;A25:R | CHEMBL1801204 | 3 | 1 | 10,280 | [
"\n RDKit 3D\n\n 65 69 0 0 0 0 0 0 0 0999 V2000\n 7.5747 -2.9294 -0.7017 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3861 -1.7495 -0.6713 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1242 -1.1145 -0.6374 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1093 -2.0040 -0.5483 C ... |
CHEMBL1801204::en2_A16:S;A25:R | CHEMBL1801204 | 2 | 1 | 10,281 | [
"\n RDKit 3D\n\n 65 69 0 0 0 0 0 0 0 0999 V2000\n 8.4079 -0.7113 -0.1662 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5290 0.0917 -0.2697 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2468 -0.0435 -0.3482 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8668 -1.3913 -0.3093 C ... |
CHEMBL1779325::en4_A4:S;A5:R;A8:S;A11:R;A13:R;A15:R;A20:R;A25:R | CHEMBL1779325 | 4 | 9 | 10,282 | [
"\n RDKit 3D\n\n 66 66 0 0 0 0 0 0 0 0999 V2000\n 2.1611 -3.2694 -0.4272 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5956 -2.1400 -0.6306 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4227 -1.7303 -0.5017 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5554 -1.0148 -1.0613 N ... |
CHEMBL1801204::en0_A16:S;A25:S | CHEMBL1801204 | 0 | 1 | 10,291 | [
"\n RDKit 3D\n\n 65 69 0 0 0 0 0 0 0 0999 V2000\n 8.4699 0.9989 0.9626 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5920 -0.1813 1.3519 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3015 0.3456 1.1940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9188 1.5431 0.7559 C ... |
CHEMBL1801204::en1_A16:R;A25:S | CHEMBL1801204 | 1 | 1 | 10,292 | [
"\n RDKit 3D\n\n 65 69 0 0 0 0 0 0 0 0999 V2000\n 8.4906 -0.1668 -1.3553 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6198 -1.1189 -0.5496 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3710 -0.4408 -0.4807 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0022 0.6685 -1.1243 C ... |
CHEMBL1773903::en4_A4:S;A31:S;A33:S;A36:R;A42:S | CHEMBL1773903 | 4 | 8 | 10,293 | [
"\n RDKit 3D\n\n102104 0 0 0 0 0 0 0 0999 V2000\n 11.9945 3.0019 0.3024 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0936 1.6722 0.2919 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1926 0.9629 -0.4645 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2211 2.0225 1.1683 O ... |
CHEMBL1812063::en0_A9:R;A11:R;A18:R;A20:S | CHEMBL1812063 | 0 | 2 | 10,301 | [
"\n RDKit 3D\n\n 38 40 0 0 0 0 0 0 0 0999 V2000\n -3.9701 2.3318 -1.3424 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2140 1.5705 -0.1986 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2037 2.3712 0.9410 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3888 1.8905 2.0052 C ... |
CHEMBL181954::en1_A2:S | CHEMBL181954 | 1 | 6 | 10,303 | [
"\n RDKit 3D\n\n 57 59 0 0 0 0 0 0 0 0999 V2000\n 9.2503 1.0662 1.1420 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7253 0.0531 0.2769 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3360 0.2812 0.3637 C 0 0 1 0 0 0 0 0 0 0 0 0\n 6.8727 -0.5154 -0.8679 C ... |
CHEMBL1822872::en0_A1:R | CHEMBL1822872 | 0 | 1 | 10,309 | [
"\n RDKit 3D\n\n 45 48 0 0 0 0 0 0 0 0999 V2000\n 5.9154 -0.9687 1.0834 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3909 -0.1582 0.2249 C 0 0 2 0 0 0 0 0 0 0 0 0\n 5.2369 1.4649 0.8291 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0570 1.8485 0.3674 O ... |
CHEMBL181954::en0_A2:R | CHEMBL181954 | 0 | 4 | 10,310 | [
"\n RDKit 3D\n\n 57 59 0 0 0 0 0 0 0 0999 V2000\n -8.4620 2.2572 0.1748 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7827 0.9610 0.9341 O 0 0 0 0 0 0 0 0 0 0 0 0\n -8.1648 -0.0799 0.4543 C 0 0 2 0 0 0 0 0 0 0 0 0\n -7.4479 -1.2043 1.3432 C ... |
CHEMBL1812063::en1_A9:S;A11:R;A18:R;A20:S | CHEMBL1812063 | 1 | 2 | 10,314 | [
"\n RDKit 3D\n\n 38 40 0 0 0 0 0 0 0 0999 V2000\n -1.8865 3.4535 -0.2164 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2440 2.0600 0.3363 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2164 2.2184 1.1389 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6792 1.0038 1.5666 C ... |
CHEMBL1822872::en1_A1:S | CHEMBL1822872 | 1 | 1 | 10,316 | [
"\n RDKit 3D\n\n 45 48 0 0 0 0 0 0 0 0999 V2000\n -6.5404 0.5987 1.1649 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7534 -0.8034 0.6556 C 0 0 1 0 0 0 0 0 0 0 0 0\n -5.6837 -0.5504 -0.8945 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2961 -1.0140 -1.2221 O ... |
CHEMBL1812161::en1_A16:R | CHEMBL1812161 | 1 | 7 | 10,317 | [
"\n RDKit 3D\n\n 76 76 0 0 0 0 0 0 0 0999 V2000\n 7.8502 2.1634 1.4745 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6642 0.9023 0.5570 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9211 -0.2913 1.0305 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4078 1.3829 -0.6825 C ... |
CHEMBL1812161::en4_A16:S | CHEMBL1812161 | 4 | 5 | 10,324 | [
"\n RDKit 3D\n\n 76 76 0 0 0 0 0 0 0 0999 V2000\n 10.3776 -0.3431 -1.2779 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1547 -0.7225 -0.4646 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5305 -1.8318 -0.7487 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7437 0.4078 0.2915 C ... |
CHEMBL1812063::en4_A9:R;A11:R;A18:S;A20:S | CHEMBL1812063 | 4 | 1 | 10,329 | [
"\n RDKit 3D\n\n 38 40 0 0 0 0 0 0 0 0999 V2000\n -2.9726 1.7121 -2.4357 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2415 0.9176 -1.1651 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4542 1.0708 -0.8487 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8307 0.3753 0.2589 C ... |
CHEMBL1741::en2_A2:R;A6:S;A8:R;A10:R;A12:R;A16:R;A18:R;A21:S;A23:R;A25:S;A27:R;A30:R;A34:R;A36:R;A41:R;A45:S;A47:R;A49:S | CHEMBL1741 | 2 | 2 | 10,330 | [
"\n RDKit 3D\n\n121123 0 0 0 0 0 0 0 0999 V2000\n -1.8179 3.3796 3.3504 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4636 2.0096 2.8166 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0433 2.0526 1.3330 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.5766 0.6557 1.0428 O ... |
CHEMBL1812161::en0_A16:S | CHEMBL1812161 | 0 | 8 | 10,332 | [
"\n RDKit 3D\n\n 76 76 0 0 0 0 0 0 0 0999 V2000\n 8.3076 2.2103 -0.9755 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9038 1.8437 -0.9929 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2727 2.9825 -1.9918 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3195 1.1218 -0.3298 C ... |
CHEMBL1812161::en2_A16:S | CHEMBL1812161 | 2 | 8 | 10,340 | [
"\n RDKit 3D\n\n 76 76 0 0 0 0 0 0 0 0999 V2000\n 7.9858 0.3099 1.2626 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4827 -0.9477 0.3806 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4180 -1.7989 0.9350 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2229 -0.7730 -0.8913 C ... |
CHEMBL177::en4_A3:S;A8:R;A10:S;A12:R;A14:S;A16:R;A19:R;A21:R;A23:S;A25:R;A27:R;A29:R;A31:R;A34:R;A36:R;A38:S | CHEMBL177 | 4 | 3 | 10,348 | [
"\n RDKit 3D\n\n 83 85 0 0 0 0 0 0 0 0999 V2000\n -7.4401 4.1086 0.0795 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5142 2.7660 -0.1281 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2701 2.9663 0.7940 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3447 1.6608 0.5826 C ... |
CHEMBL1812063::en2_A9:R;A11:S;A18:R;A20:S | CHEMBL1812063 | 2 | 1 | 10,351 | [
"\n RDKit 3D\n\n 38 40 0 0 0 0 0 0 0 0999 V2000\n -4.1778 1.6968 -2.0822 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0260 0.5752 -0.9825 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0328 0.0875 -0.7106 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9605 -0.9539 0.2206 C ... |
CHEMBL1812063::en3_A9:S;A11:S;A18:R;A20:S | CHEMBL1812063 | 3 | 1 | 10,352 | [
"\n RDKit 3D\n\n 38 40 0 0 0 0 0 0 0 0999 V2000\n -1.3865 2.6261 1.9197 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1217 1.5689 1.3902 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3655 1.8433 1.5619 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1669 0.9977 0.8982 C ... |
CHEMBL1822792::en0_A3:R | CHEMBL1822792 | 0 | 5 | 10,353 | [
"\n RDKit 3D\n\n 60 64 0 0 0 0 0 0 0 0999 V2000\n -4.4956 0.2140 2.8615 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4961 -0.5874 1.6498 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8346 -0.6276 1.2070 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8612 -0.7322 -0.3299 C ... |
CHEMBL1822792::en1_A3:S | CHEMBL1822792 | 1 | 5 | 10,358 | [
"\n RDKit 3D\n\n 60 64 0 0 0 0 0 0 0 0999 V2000\n 3.1873 -1.7724 1.1696 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8998 -0.7706 0.7713 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7637 -0.2430 -0.6369 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1633 0.2894 -1.1968 C ... |
CHEMBL1765508::en1_A3:S;A23:R | CHEMBL1765508 | 1 | 9 | 10,363 | [
"\n RDKit 3D\n\n 67 71 0 0 0 0 0 0 0 0999 V2000\n 2.8492 -0.1135 -2.2286 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1970 -0.3135 -0.9390 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2674 -0.0951 0.0174 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9520 -0.0278 -0.3255 C ... |
CHEMBL1812161::en3_A16:R | CHEMBL1812161 | 3 | 7 | 10,372 | [
"\n RDKit 3D\n\n 76 76 0 0 0 0 0 0 0 0999 V2000\n 9.6496 -0.4487 1.1857 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5068 -1.1834 0.6102 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5249 -2.4534 0.3878 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6277 -0.2369 0.1808 C ... |
CHEMBL1823681::en0_A5:R | CHEMBL1823681 | 0 | 2 | 10,379 | [
"\n RDKit 3D\n\n 31 31 0 0 0 0 0 0 0 0999 V2000\n -5.2410 0.7589 -0.6096 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4362 -0.0205 0.7035 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0894 -0.2354 0.3680 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0427 0.6564 0.3515 C ... |
CHEMBL1823681::en1_A5:S | CHEMBL1823681 | 1 | 3 | 10,381 | [
"\n RDKit 3D\n\n 31 31 0 0 0 0 0 0 0 0999 V2000\n 4.7317 -1.1678 -0.5030 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2046 0.0049 -0.1813 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8809 0.0525 0.2519 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1424 1.0474 0.0782 C ... |
CHEMBL1808388::en0_A2:S;A4:R;A26:R;A28:S;A30:S | CHEMBL1808388 | 0 | 5 | 10,384 | [
"\n RDKit 3D\n\n 61 64 0 0 0 0 0 0 0 0999 V2000\n -8.1741 0.5334 2.3819 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2653 0.4365 1.3555 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9582 -0.1903 1.4789 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.9282 0.2856 0.5680 O ... |
CHEMBL1808388::en1_A2:R;A4:R;A26:R;A28:S;A30:S | CHEMBL1808388 | 1 | 4 | 10,389 | [
"\n RDKit 3D\n\n 61 64 0 0 0 0 0 0 0 0999 V2000\n -4.6413 1.2889 3.9246 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2419 0.3964 3.0272 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2842 0.0529 1.9238 C 0 0 1 0 0 0 0 0 0 0 0 0\n -4.8761 -1.0712 1.2916 O ... |
CHEMBL1808388::en2_A2:S;A4:S;A26:R;A28:S;A30:S | CHEMBL1808388 | 2 | 5 | 10,393 | [
"\n RDKit 3D\n\n 61 64 0 0 0 0 0 0 0 0999 V2000\n -6.6840 -0.3375 3.2209 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3635 0.0762 3.0425 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0908 0.5146 1.5311 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.0029 1.4591 1.4488 O ... |
CHEMBL1823817::en0_A3:R | CHEMBL1823817 | 0 | 5 | 10,398 | [
"\n RDKit 3D\n\n 62 64 0 0 0 0 0 0 0 0999 V2000\n 8.9194 0.6204 1.6498 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8587 0.3103 2.5647 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1927 -0.6905 2.4627 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4269 -0.9057 1.1782 C ... |
CHEMBL1808388::en3_A2:R;A4:S;A26:R;A28:S;A30:S | CHEMBL1808388 | 3 | 6 | 10,403 | [
"\n RDKit 3D\n\n 61 64 0 0 0 0 0 0 0 0999 V2000\n -7.1511 3.2730 -0.8199 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0592 2.3746 -0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7013 1.3123 -0.8017 C 0 0 1 0 0 0 0 0 0 0 0 0\n -4.5936 0.6191 -0.0847 O ... |
CHEMBL1829335::en0_A1:R | CHEMBL1829335 | 0 | 6 | 10,409 | [
"\n RDKit 3D\n\n 46 48 0 0 0 0 0 0 0 0999 V2000\n -3.3015 0.2890 1.7015 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0380 0.4552 0.5756 C 0 0 2 0 0 0 0 0 0 0 0 0\n -5.3972 0.0349 0.5830 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7275 0.0337 -0.8906 C ... |
CHEMBL1823817::en1_A3:S | CHEMBL1823817 | 1 | 5 | 10,415 | [
"\n RDKit 3D\n\n 62 64 0 0 0 0 0 0 0 0999 V2000\n 9.0852 2.4519 -0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2985 0.8499 0.1057 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4751 0.3747 -0.7683 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0779 0.3653 -0.3265 C ... |
CHEMBL177::en0_A3:R;A8:S;A10:R;A12:R;A14:S;A16:S;A19:S;A21:S;A23:S;A25:R;A27:R;A29:R;A31:S;A34:S;A36:R;A38:R | CHEMBL177 | 0 | 2 | 10,420 | [
"\n RDKit 3D\n\n 83 85 0 0 0 0 0 0 0 0999 V2000\n -4.3989 1.2524 0.4140 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6500 1.5676 0.2793 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1168 1.4272 -1.1268 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0855 1.8491 -2.2494 C ... |
CHEMBL1829335::en1_A1:S | CHEMBL1829335 | 1 | 3 | 10,422 | [
"\n RDKit 3D\n\n 46 48 0 0 0 0 0 0 0 0999 V2000\n -4.2490 1.7336 1.5617 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6583 0.1979 1.1189 C 0 0 1 0 0 0 0 0 0 0 0 0\n -5.9925 0.5526 0.4197 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5314 0.9858 -0.9887 C ... |
CHEMBL177::en2_A3:R;A8:S;A10:S;A12:S;A14:R;A16:S;A19:S;A21:S;A23:S;A25:R;A27:S;A29:R;A31:R;A34:S;A36:S;A38:S | CHEMBL177 | 2 | 1 | 10,425 | [
"\n RDKit 3D\n\n 83 85 0 0 0 0 0 0 0 0999 V2000\n -5.4087 2.3713 2.2647 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8941 2.3160 0.9911 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3515 2.7701 0.8182 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7702 2.4384 -0.6080 C ... |
CHEMBL1697843::en4_A2:R;A3:S;A6:R;A8:R;A9:S;A12:S;A14:S;A15:S;A18:R;A20:S;A23:R;A25:S;A28:R;A29:R;A31:S;A33:R;A35:S;A44:S;A48:S;A51:S;A54:S | CHEMBL1697843 | 4 | 7 | 10,426 | [
"\n RDKit 3D\n\n122129 0 0 0 0 0 0 0 0999 V2000\n 13.7416 -0.3375 -1.4151 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.2180 -0.6306 -0.0470 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0341 0.3006 0.0738 C 0 0 2 0 0 0 0 0 0 0 0 0\n 11.9576 0.5514 1.5668 C ... |
CHEMBL177::en1_A3:R;A8:R;A10:S;A12:R;A14:R;A16:S;A19:S;A21:R;A23:S;A25:S;A27:S;A29:S;A31:R;A34:S;A36:R;A38:R | CHEMBL177 | 1 | 1 | 10,433 | [
"\n RDKit 3D\n\n 83 85 0 0 0 0 0 0 0 0999 V2000\n -6.4088 4.2010 -1.4609 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3646 4.7703 -0.5769 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4983 4.0597 0.3011 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3524 3.2494 -0.4880 C ... |
CHEMBL18301::en2_A8:R;A14:R | CHEMBL18301 | 2 | 9 | 10,434 | [
"\n RDKit 3D\n\n 61 62 0 0 0 0 0 0 0 0999 V2000\n 5.9766 0.5501 -3.0636 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0561 1.0379 -2.0455 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7285 1.6648 -0.7277 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8565 2.4073 0.1686 C ... |
CHEMBL1823518::en3_A5:S;A29:S | CHEMBL1823518 | 3 | 7 | 10,443 | [
"\n RDKit 3D\n\n 71 73 0 0 0 0 0 0 0 0999 V2000\n -3.7739 -6.4262 -0.4522 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9552 -5.8043 0.9063 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4027 -4.2779 0.5739 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4078 -3.4000 0.2629 C ... |
CHEMBL18301::en0_A8:R;A14:S | CHEMBL18301 | 0 | 4 | 10,450 | [
"\n RDKit 3D\n\n 61 62 0 0 0 0 0 0 0 0999 V2000\n -4.7221 1.7603 -3.0422 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8853 0.1552 -3.4658 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3147 -0.0720 -3.3499 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7146 -0.2526 -1.9105 C ... |
CHEMBL176::en3_A2:R;A4:S;A6:S;A7:S;A9:S;A11:S;A13:S;A16:R;A18:R;A20:S;A22:S;A25:S;A27:S;A29:S;A31:S | CHEMBL176 | 3 | 3 | 10,454 | [
"\n RDKit 3D\n\n 70 72 0 0 0 0 0 0 0 0999 V2000\n -3.9458 0.2822 -3.5535 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0185 0.2879 -2.5989 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5937 0.6401 -1.1261 C 0 0 1 0 0 0 0 0 0 0 0 0\n -4.2592 -0.7002 -0.6100 O ... |
CHEMBL1823518::en1_A5:R;A29:R | CHEMBL1823518 | 1 | 8 | 10,457 | [
"\n RDKit 3D\n\n 71 73 0 0 0 0 0 0 0 0999 V2000\n -0.7664 -4.6572 1.2449 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2868 -4.3477 0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5437 -2.7259 0.1151 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6023 -2.4013 0.6857 C ... |
CHEMBL1829174::en0_A31:R | CHEMBL1829174 | 0 | 7 | 10,465 | [
"\n RDKit 3D\n\n 69 72 0 0 0 0 0 0 0 0999 V2000\n 0.1415 1.1697 0.2905 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4475 0.7886 -0.4612 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7439 1.1478 0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9614 0.9477 -0.7011 C ... |
CHEMBL177::en3_A3:S;A8:S;A10:S;A12:S;A14:S;A16:R;A19:R;A21:S;A23:R;A25:S;A27:S;A29:S;A31:S;A34:S;A36:S;A38:R | CHEMBL177 | 3 | 4 | 10,472 | [
"\n RDKit 3D\n\n 83 85 0 0 0 0 0 0 0 0999 V2000\n -7.2403 2.1976 -1.9639 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0207 2.3158 -0.4385 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6749 3.2745 -0.1723 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4377 2.7068 -1.0495 C ... |
CHEMBL182319::en2_A2:S;A6:R;A11:S | CHEMBL182319 | 2 | 5 | 10,476 | [
"\n RDKit 3D\n\n 77 77 0 0 0 0 0 0 0 0999 V2000\n 0.9742 1.8874 2.5596 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1456 1.1387 1.8824 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7547 0.5915 0.7201 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.1478 -0.7230 1.2211 C ... |
CHEMBL18301::en1_A8:S;A14:S | CHEMBL18301 | 1 | 7 | 10,481 | [
"\n RDKit 3D\n\n 61 62 0 0 0 0 0 0 0 0999 V2000\n -6.9359 0.5887 -3.6640 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4190 1.2619 -2.3857 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1926 1.1600 -1.1318 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6439 1.9385 0.0689 C ... |
CHEMBL184041::en0_A25:R | CHEMBL184041 | 0 | 2 | 10,488 | [
"\n RDKit 3D\n\n 63 67 0 0 0 0 0 0 0 0999 V2000\n 0.8676 -1.7488 2.0433 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1750 -1.3027 1.0428 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0531 -0.5546 1.2802 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7178 -0.0228 0.2557 C ... |
CHEMBL1829174::en1_A31:S | CHEMBL1829174 | 1 | 7 | 10,490 | [
"\n RDKit 3D\n\n 69 72 0 0 0 0 0 0 0 0999 V2000\n -1.1892 1.5643 -0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1374 0.2936 0.2287 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3857 0.6858 -0.2765 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2681 -0.3460 -0.1493 C ... |
CHEMBL182319::en4_A2:S;A6:S;A11:R | CHEMBL182319 | 4 | 6 | 10,497 | [
"\n RDKit 3D\n\n 77 77 0 0 0 0 0 0 0 0999 V2000\n -1.9300 1.6022 -1.3457 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3060 1.2288 0.0910 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6087 0.2720 0.8739 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.7752 -1.0642 0.5229 C ... |
CHEMBL184041::en1_A25:S | CHEMBL184041 | 1 | 3 | 10,503 | [
"\n RDKit 3D\n\n 63 67 0 0 0 0 0 0 0 0999 V2000\n 1.1861 -0.4206 -2.3284 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3776 -0.4595 -1.0332 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9611 -0.4269 -1.1693 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7259 -0.3221 -0.0853 C ... |
CHEMBL1808388::en4_A2:S;A4:R;A26:S;A28:S;A30:S | CHEMBL1808388 | 4 | 7 | 10,506 | [
"\n RDKit 3D\n\n 61 64 0 0 0 0 0 0 0 0999 V2000\n -6.1514 -0.6349 2.3883 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9057 -0.6035 1.7105 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9850 -1.2402 0.4286 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.6809 -1.3958 -0.2630 O ... |
CHEMBL18301::en3_A8:S;A14:R | CHEMBL18301 | 3 | 5 | 10,513 | [
"\n RDKit 3D\n\n 61 62 0 0 0 0 0 0 0 0999 V2000\n -8.7011 1.3917 0.3084 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5510 2.2120 1.5446 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4546 2.0995 2.5842 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9434 2.1639 2.0577 C ... |
CHEMBL1765508::en0_A3:R;A23:R | CHEMBL1765508 | 0 | 11 | 10,518 | [
"\n RDKit 3D\n\n 67 71 0 0 0 0 0 0 0 0999 V2000\n 2.9040 0.9512 -1.7756 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2086 0.0469 -0.7089 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3146 -0.5592 -0.1581 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0452 -0.7532 -0.6627 C ... |
CHEMBL176::en2_A2:S;A4:R;A6:S;A7:S;A9:S;A11:S;A13:S;A16:R;A18:R;A20:R;A22:S;A25:R;A27:S;A29:R;A31:R | CHEMBL176 | 2 | 4 | 10,529 | [
"\n RDKit 3D\n\n 70 72 0 0 0 0 0 0 0 0999 V2000\n 0.7139 2.7024 0.3448 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9369 2.0994 1.2592 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7999 1.3046 0.4668 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.1715 0.0474 0.4756 O ... |
CHEMBL1697843::en0_A2:R;A3:R;A6:R;A8:S;A9:S;A12:R;A14:S;A15:S;A18:S;A20:S;A23:S;A25:S;A28:R;A29:R;A31:S;A33:R;A35:R;A44:R;A48:S;A51:S;A54:R | CHEMBL1697843 | 0 | 7 | 10,533 | [
"\n RDKit 3D\n\n122129 0 0 0 0 0 0 0 0999 V2000\n -12.9794 1.4040 0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0\n -11.7037 0.6062 -0.2697 O 0 0 0 0 0 0 0 0 0 0 0 0\n -11.8271 -0.4869 -0.7741 C 0 0 2 0 0 0 0 0 0 0 0 0\n -12.0663 -1.5692 0.3284 C ... |
CHEMBL1823518::en2_A5:S;A8:S;A29:R | CHEMBL1823518 | 2 | 6 | 10,540 | [
"\n RDKit 3D\n\n 71 73 0 0 0 0 0 0 0 0999 V2000\n -5.0558 5.3194 0.7202 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9403 4.1737 1.4228 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4600 3.4277 0.4607 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4260 3.7879 -0.3916 C ... |
CHEMBL1823518::en0_A5:S;A8:R;A29:R | CHEMBL1823518 | 0 | 7 | 10,546 | [
"\n RDKit 3D\n\n 71 73 0 0 0 0 0 0 0 0999 V2000\n -5.6373 3.4899 2.4284 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8132 4.1464 1.3028 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6406 4.3826 0.4359 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4170 3.3377 -0.4147 C ... |
CHEMBL1852164::en0_A8:S;A10:S;A12:R | CHEMBL1852164 | 0 | 1 | 10,553 | [
"\n RDKit 3D\n\n 32 32 0 0 0 0 0 0 0 0999 V2000\n -4.9840 -1.2918 -0.9996 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9283 -1.0220 0.1403 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1672 -0.5957 1.3676 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4060 -0.8696 1.7406 O ... |
CHEMBL1852164::en1_A8:R;A10:S;A12:R | CHEMBL1852164 | 1 | 1 | 10,554 | [
"\n RDKit 3D\n\n 32 32 0 0 0 0 0 0 0 0999 V2000\n -5.1434 0.3195 0.3126 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8544 -0.7114 0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7752 -1.7677 -0.0233 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8041 -2.5473 0.2282 O ... |
CHEMBL1852164::en2_A8:S;A10:R;A12:R | CHEMBL1852164 | 2 | 2 | 10,555 | [
"\n RDKit 3D\n\n 32 32 0 0 0 0 0 0 0 0999 V2000\n 4.7227 0.2385 -0.3470 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4863 -0.5051 0.2249 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3208 -1.3925 0.8276 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4545 -2.2460 1.1090 O ... |
CHEMBL1852164::en3_A8:R;A10:R;A12:R | CHEMBL1852164 | 3 | 1 | 10,557 | [
"\n RDKit 3D\n\n 32 32 0 0 0 0 0 0 0 0999 V2000\n 4.0524 -0.6941 -1.0401 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8624 -0.7477 0.5488 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7531 -0.6630 1.4699 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1300 -0.9814 1.1794 O ... |
CHEMBL185434::en0_A12:R | CHEMBL185434 | 0 | 3 | 10,558 | [
"\n RDKit 3D\n\n 57 58 0 0 0 0 0 0 0 0999 V2000\n 6.8189 -1.9965 -0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2368 -0.8436 -0.2956 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7522 -0.0558 0.9476 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7430 1.3532 0.9575 C ... |
CHEMBL1751::en0_A1:S;A3:R;A5:R;A6:S;A9:S;A11:S;A12:S;A15:R;A17:S;A20:R;A22:S;A25:R;A26:R;A28:S;A30:S;A32:R;A41:R;A45:S;A48:R;A51:S;A53:S | CHEMBL1751 | 0 | 4 | 10,561 | [
"\n RDKit 3D\n\n119126 0 0 0 0 0 0 0 0999 V2000\n 10.7764 0.9582 1.9097 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.6668 1.2843 0.8257 C 0 0 2 0 0 0 0 0 0 0 0 0\n 10.9295 1.6101 -0.3689 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5101 0.3858 -0.9033 C ... |
CHEMBL1852164::en4_A8:S;A10:S;A12:S | CHEMBL1852164 | 4 | 1 | 10,565 | [
"\n RDKit 3D\n\n 32 32 0 0 0 0 0 0 0 0999 V2000\n 4.8265 0.5249 0.2462 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5665 -0.2999 0.5025 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3692 -1.2268 1.0215 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5848 -1.9449 1.4711 O ... |
CHEMBL182319::en1_A2:R;A6:S;A11:S | CHEMBL182319 | 1 | 8 | 10,566 | [
"\n RDKit 3D\n\n 77 77 0 0 0 0 0 0 0 0999 V2000\n 2.2342 1.3644 -0.5336 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0031 0.1699 0.3771 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4942 -0.9593 0.4560 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.2897 -1.1571 1.2756 C ... |
CHEMBL185434::en1_A12:S | CHEMBL185434 | 1 | 5 | 10,574 | [
"\n RDKit 3D\n\n 57 58 0 0 0 0 0 0 0 0999 V2000\n 4.2090 -2.4320 -0.8250 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6696 -1.1844 -1.0775 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8707 -0.0421 0.0141 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0362 -0.4185 0.9290 C ... |
CHEMBL184999::en1_A13:S;A14:S;A18:R;A21:S | CHEMBL184999 | 1 | 10 | 10,579 | [
"\n RDKit 3D\n\n 67 68 0 0 0 0 0 0 0 0999 V2000\n 7.3855 2.3742 -0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2525 1.2859 -1.3824 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8192 2.2911 -2.6015 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3500 0.4884 -1.1062 O ... |
CHEMBL182319::en3_A2:R;A6:R;A11:S | CHEMBL182319 | 3 | 4 | 10,589 | [
"\n RDKit 3D\n\n 77 77 0 0 0 0 0 0 0 0999 V2000\n 3.4550 -2.2496 -2.1607 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2990 -2.2502 -0.6423 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7754 -0.7274 -0.3338 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.3710 -0.7153 -0.6854 C ... |
CHEMBL1823241::en0_A20:S;A21:R;A25:R;A27:S;A37:R;A46:S;A47:R;A51:R;A53:S;A63:R | CHEMBL1823241 | 0 | 20 | 10,593 | [
"\n RDKit 3D\n\n132143 0 0 0 0 0 0 0 0999 V2000\n 4.2940 1.0570 -2.0066 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7480 1.0477 -0.8969 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4569 1.9862 -0.8261 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5488 1.3974 -1.8567 C ... |
CHEMBL186113::en0_A6:S;A8:S;A18:S;A30:R;A32:S | CHEMBL186113 | 0 | 6 | 10,613 | [
"\n RDKit 3D\n\n 61 65 0 0 0 0 0 0 0 0999 V2000\n 8.7517 -0.3503 -0.3455 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9380 -0.9740 0.9122 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6211 -0.3353 0.6602 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7755 -1.1610 0.1986 N ... |
CHEMBL182319::en0_A2:S;A6:S;A11:S | CHEMBL182319 | 0 | 5 | 10,619 | [
"\n RDKit 3D\n\n 77 77 0 0 0 0 0 0 0 0999 V2000\n 0.6409 2.5602 0.7219 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9166 1.5368 0.8648 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0152 0.7422 -0.1773 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.8920 -0.2437 -0.1799 C ... |
CHEMBL1751::en3_A1:R;A3:R;A5:S;A6:R;A9:R;A11:R;A12:R;A15:S;A17:R;A20:S;A22:R;A25:R;A26:S;A28:R;A30:R;A32:S;A41:R;A45:R;A48:R;A51:S;A53:S | CHEMBL1751 | 3 | 4 | 10,624 | [
"\n RDKit 3D\n\n119126 0 0 0 0 0 0 0 0999 V2000\n 11.3273 0.1734 2.2938 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2919 -0.1523 0.8892 C 0 0 1 0 0 0 0 0 0 0 0 0\n 10.6781 1.2341 0.3923 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3613 1.0935 -0.9457 C ... |
CHEMBL1868702::en0_A2:R;A6:R;A7:S;A20:S | CHEMBL1868702 | 0 | 1 | 10,628 | [
"\n RDKit 3D\n\n 47 50 0 0 0 0 0 0 0 0999 V2000\n -4.8564 -1.1938 -1.8401 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0069 -0.6884 -1.1355 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1190 0.4781 -0.4459 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.8040 1.2621 0.4153 O ... |
CHEMBL186141::en1_A4:R;A5:R;A9:R;A13:R;A15:R;A23:R | CHEMBL186141 | 1 | 2 | 10,629 | [
"\n RDKit 3D\n\n 55 57 0 0 0 0 0 0 0 0999 V2000\n 2.3137 -0.2557 -1.9955 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2454 -0.2291 -1.2836 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4400 1.1952 -1.6100 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6045 1.4451 -0.6209 C ... |
CHEMBL1868702::en3_A2:S;A6:S;A7:S;A20:S | CHEMBL1868702 | 3 | 1 | 10,631 | [
"\n RDKit 3D\n\n 47 50 0 0 0 0 0 0 0 0999 V2000\n -5.4592 1.2568 0.6696 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3512 0.4554 0.9417 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0813 -0.0222 1.2553 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.7042 0.1009 2.6338 O ... |
CHEMBL1751::en1_A1:S;A3:S;A5:S;A6:R;A9:R;A11:S;A12:S;A15:S;A17:S;A20:S;A22:R;A25:R;A26:S;A28:R;A30:R;A32:R;A41:S;A45:R;A48:R;A51:R;A53:S | CHEMBL1751 | 1 | 7 | 10,632 | [
"\n RDKit 3D\n\n119126 0 0 0 0 0 0 0 0999 V2000\n 12.1653 1.1382 0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8874 0.2677 0.1484 C 0 0 2 0 0 0 0 0 0 0 0 0\n 10.0016 1.4318 0.7050 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9471 0.8792 1.3105 C ... |
CHEMBL1751::en2_A1:R;A3:S;A5:R;A6:R;A9:S;A11:S;A12:S;A15:S;A17:S;A20:S;A22:R;A25:R;A26:R;A28:R;A30:R;A32:R;A41:S;A45:S;A48:S;A51:S;A53:S | CHEMBL1751 | 2 | 5 | 10,639 | [
"\n RDKit 3D\n\n119126 0 0 0 0 0 0 0 0999 V2000\n -11.8269 3.0525 0.6136 C 0 0 0 0 0 0 0 0 0 0 0 0\n -11.9925 1.4366 0.2226 C 0 0 1 0 0 0 0 0 0 0 0 0\n -10.7106 1.0006 0.1626 O 0 0 0 0 0 0 0 0 0 0 0 0\n -10.6712 -0.3150 -0.4540 C ... |
CHEMBL1765508::en2_A3:R;A23:S | CHEMBL1765508 | 2 | 11 | 10,644 | [
"\n RDKit 3D\n\n 67 71 0 0 0 0 0 0 0 0999 V2000\n 2.1762 -0.3831 1.7077 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7269 -0.3864 0.7073 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9789 -0.0786 -0.4080 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6213 -0.0677 -0.3358 C ... |
CHEMBL186113::en4_A6:S;A8:S;A18:R;A30:R;A32:S | CHEMBL186113 | 4 | 4 | 10,655 | [
"\n RDKit 3D\n\n 61 65 0 0 0 0 0 0 0 0999 V2000\n -8.2660 -2.5498 0.7963 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5559 -1.4025 1.2534 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0447 -0.5322 0.0657 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7330 -0.1988 -0.9243 N ... |
CHEMBL1868702::en1_A2:S;A6:R;A7:S;A20:S | CHEMBL1868702 | 1 | 1 | 10,659 | [
"\n RDKit 3D\n\n 47 50 0 0 0 0 0 0 0 0999 V2000\n 4.8564 -0.8156 1.0160 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1062 -0.9050 0.2727 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1459 -0.5949 -0.7995 C 0 0 1 0 0 0 0 0 0 0 0 0\n 3.9157 -0.2228 -1.9616 O ... |
CHEMBL1873475::en0_A8:S | CHEMBL1873475 | 0 | 3 | 10,660 | [
"\n RDKit 3D\n\n 57 61 0 0 0 0 0 0 0 0999 V2000\n -8.1036 3.3572 -1.0899 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0529 2.3096 -1.3028 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8313 2.3684 -0.4318 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2527 3.2765 0.1486 O ... |
CHEMBL1868702::en2_A2:R;A6:S;A7:S;A20:S | CHEMBL1868702 | 2 | 1 | 10,663 | [
"\n RDKit 3D\n\n 47 50 0 0 0 0 0 0 0 0999 V2000\n -3.3704 -1.0327 2.8462 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2679 -0.8147 1.8278 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3273 -0.0450 0.4745 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.2688 0.8903 0.4200 O ... |
CHEMBL184999::en2_A13:R;A14:R;A18:R;A21:S | CHEMBL184999 | 2 | 9 | 10,664 | [
"\n RDKit 3D\n\n 67 68 0 0 0 0 0 0 0 0999 V2000\n -8.9958 0.4054 -2.0459 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3959 0.4864 -0.5337 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.2694 0.0806 0.5268 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9738 0.0998 -0.4080 O ... |
CHEMBL186113::en1_A6:R;A8:S;A18:S;A30:R;A32:S | CHEMBL186113 | 1 | 4 | 10,673 | [
"\n RDKit 3D\n\n 61 65 0 0 0 0 0 0 0 0999 V2000\n 9.0326 -2.1267 0.3020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7223 -1.6761 -0.9154 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3266 -1.4589 -1.0727 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7399 -2.4505 -1.6655 N ... |
CHEMBL1801250::en1_A10:R;A11:S;A13:S | CHEMBL1801250 | 1 | 2 | 10,677 | [
"\n RDKit 3D\n\n 48 52 0 0 0 0 0 0 0 0999 V2000\n -9.0106 1.0548 0.7479 O 0 0 0 0 0 0 0 0 0 0 0 0\n -8.2620 -0.0281 0.3297 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.8649 -0.8455 -0.2884 N 0 0 0 0 0 0 0 0 0 0 0 0\n -10.1695 -0.7641 -0.4264 O ... |
CHEMBL1873035::en1_A2:R;A4:S;A6:R;A8:R;A10:S | CHEMBL1873035 | 1 | 1 | 10,679 | [
"\n RDKit 3D\n\n 24 24 0 0 0 0 0 0 0 0999 V2000\n 3.1539 0.0182 0.0616 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2924 -0.1294 -0.8732 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9320 0.1589 -0.2252 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.1883 0.9556 -1.0366 O ... |
CHEMBL1873035::en0_A2:S;A4:S;A6:R;A8:R;A10:S | CHEMBL1873035 | 0 | 1 | 10,680 | [
"\n RDKit 3D\n\n 24 24 0 0 0 0 0 0 0 0999 V2000\n 3.1282 0.0527 0.8931 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2682 -0.9349 0.3342 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8549 -0.3191 0.6908 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.0950 -1.4238 0.3207 O ... |
CHEMBL1801250::en0_A10:S;A11:R;A13:R | CHEMBL1801250 | 0 | 3 | 10,681 | [
"\n RDKit 3D\n\n 48 52 0 0 0 0 0 0 0 0999 V2000\n 7.1668 1.2983 -1.3751 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4570 1.1969 -0.3470 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7396 2.2849 0.6565 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9221 3.0953 0.4774 O ... |
CHEMBL1873475::en1_A8:R | CHEMBL1873475 | 1 | 2 | 10,684 | [
"\n RDKit 3D\n\n 57 61 0 0 0 0 0 0 0 0999 V2000\n 8.0813 0.5885 -0.8634 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8870 0.1971 -0.4845 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4413 -0.9412 -0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2006 -1.9761 -0.3306 O ... |
CHEMBL1875086::en0_A8:S | CHEMBL1875086 | 0 | 2 | 10,686 | [
"\n RDKit 3D\n\n 56 55 0 0 0 0 0 0 0 0999 V2000\n -7.1040 -0.2138 -1.3980 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7419 -0.1549 -0.7645 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8191 -1.0459 -0.6407 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2708 -2.1186 0.3574 C ... |
CHEMBL186113::en3_A6:R;A8:R;A18:S;A30:R;A32:S | CHEMBL186113 | 3 | 4 | 10,688 | [
"\n RDKit 3D\n\n 61 65 0 0 0 0 0 0 0 0999 V2000\n 7.9921 2.0982 0.2221 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1655 1.4773 -0.8177 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6018 0.4203 -0.5422 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0805 -0.7399 -1.0709 N ... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.