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 |
|---|---|---|---|---|---|
CHEMBL67279::en1_A3:R;A11:S | CHEMBL67279 | 1 | 2 | 50,972 | [
"\n RDKit 3D\n\n 34 34 0 0 0 0 0 0 0 0999 V2000\n 1.6739 -1.5253 0.1754 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4271 -0.4771 -0.3024 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5208 0.2727 0.6462 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4864 0.7881 -0.6694 C ... |
CHEMBL63558::en1_A2:R;A4:S;A6:S;A8:R;A11:R;A13:S;A15:S;A17:R;A19:R | CHEMBL63558 | 1 | 3 | 50,974 | [
"\n RDKit 3D\n\n 47 47 0 0 0 0 0 0 0 0999 V2000\n 0.1351 2.4642 1.5917 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9680 2.7221 0.5854 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8033 1.9859 -0.6113 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.4944 2.4705 -1.7645 O ... |
CHEMBL66115::en1_A5:R;A7:S;A9:S | CHEMBL66115 | 1 | 1 | 50,977 | [
"\n RDKit 3D\n\n 29 30 0 0 0 0 0 0 0 0999 V2000\n 4.7039 0.7855 0.3093 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5226 0.1517 0.3125 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2654 -0.9285 -0.2127 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0436 -1.3206 -0.2646 C ... |
CHEMBL6622::en4_A4:R;A7:R;A8:R;A11:S | CHEMBL6622 | 4 | 1 | 50,978 | [
"\n RDKit 3D\n\n 24 25 0 0 0 0 0 0 0 0999 V2000\n -3.9808 0.3681 0.7161 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8860 -0.3938 -0.2204 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7390 -0.4460 -0.9551 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5174 -0.6409 -0.6987 O ... |
CHEMBL677::en2_A1:S;A3:S | CHEMBL677 | 2 | 1 | 50,979 | [
"\n RDKit 3D\n\n 26 26 0 0 0 0 0 0 0 0999 V2000\n -2.3474 0.8589 -0.4277 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2326 -0.6860 0.3945 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.1716 -0.2482 1.8326 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9120 -1.3719 -0.0429 C ... |
CHEMBL679::en0_A3:R | CHEMBL679 | 0 | 1 | 50,980 | [
"\n RDKit 3D\n\n 26 26 0 0 0 0 0 0 0 0999 V2000\n -3.5925 -1.5281 0.2303 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3432 -0.9213 0.6529 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2169 0.4855 -0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9939 1.3688 0.2777 C ... |
CHEMBL5314970::en1_A14:S;A17:S | CHEMBL5314970 | 1 | 1 | 50,981 | [
"\n RDKit 3D\n\n 56 60 0 0 0 0 0 0 0 0999 V2000\n 5.8584 0.7404 -1.0157 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8781 -0.1567 0.4412 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9400 0.6873 1.3221 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4942 1.5128 2.2610 C ... |
CHEMBL679::en1_A3:S | CHEMBL679 | 1 | 1 | 50,982 | [
"\n RDKit 3D\n\n 26 26 0 0 0 0 0 0 0 0999 V2000\n 3.9531 0.5108 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0055 -0.6972 0.1363 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7026 0.0699 0.2554 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7321 -1.0784 0.3600 C ... |
CHEMBL66115::en2_A5:S;A7:R;A9:S | CHEMBL66115 | 2 | 1 | 50,983 | [
"\n RDKit 3D\n\n 29 30 0 0 0 0 0 0 0 0999 V2000\n 4.7734 0.1419 0.8175 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5577 0.1475 0.6571 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7257 -0.7329 0.3507 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5164 -0.4664 0.0795 C ... |
CHEMBL659::en4_A9:R;A11:S;A15:R | CHEMBL659 | 4 | 1 | 50,984 | [
"\n RDKit 3D\n\n 42 45 0 0 0 0 0 0 0 0999 V2000\n -2.8199 4.4024 0.2341 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5847 2.8432 0.0225 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3081 2.5141 0.1209 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0445 3.1797 0.3497 C ... |
CHEMBL6622::en1_A4:S;A7:R;A8:S;A11:S | CHEMBL6622 | 1 | 2 | 50,985 | [
"\n RDKit 3D\n\n 24 25 0 0 0 0 0 0 0 0999 V2000\n 4.1089 1.3162 1.5097 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5010 1.0067 0.6736 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5314 1.7917 -0.3659 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6357 0.1757 0.8403 O ... |
CHEMBL674::en0_A6:R;A13:S;A15:S | CHEMBL674 | 0 | 1 | 50,987 | [
"\n RDKit 3D\n\n 44 44 0 0 0 0 0 0 0 0999 V2000\n 2.8151 -0.2320 -1.7555 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6026 -1.1574 -0.3461 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7481 -0.1364 0.6122 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2641 1.3007 0.7719 C ... |
CHEMBL674::en4_A6:R;A13:S;A15:R | CHEMBL674 | 4 | 1 | 50,988 | [
"\n RDKit 3D\n\n 44 44 0 0 0 0 0 0 0 0999 V2000\n 3.1814 -1.5365 -1.9239 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9968 -0.2520 -1.5977 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2122 0.2134 -0.3292 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1277 1.6902 -0.0350 C ... |
CHEMBL677::en3_A1:R;A3:S | CHEMBL677 | 3 | 1 | 50,989 | [
"\n RDKit 3D\n\n 26 26 0 0 0 0 0 0 0 0999 V2000\n 1.8554 1.3757 -0.6371 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2231 -0.2267 -0.0130 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.1030 -0.0403 1.4394 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3650 -1.0791 -0.6492 C ... |
CHEMBL674::en1_A6:S;A13:S;A15:S | CHEMBL674 | 1 | 1 | 50,990 | [
"\n RDKit 3D\n\n 44 44 0 0 0 0 0 0 0 0999 V2000\n 3.2178 -1.1303 0.5698 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7477 -0.5395 -0.5054 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7705 0.7593 -0.0873 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5088 1.9161 0.6082 C ... |
CHEMBL66115::en3_A5:R;A7:R;A9:S | CHEMBL66115 | 3 | 1 | 50,991 | [
"\n RDKit 3D\n\n 29 30 0 0 0 0 0 0 0 0999 V2000\n 4.1149 2.1550 -0.8701 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1353 1.1550 -0.6188 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0693 0.1376 -1.3310 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0514 -0.6489 -1.0934 C ... |
CHEMBL677::en0_A1:S;A3:R | CHEMBL677 | 0 | 1 | 50,992 | [
"\n RDKit 3D\n\n 26 26 0 0 0 0 0 0 0 0999 V2000\n -3.5529 -0.3142 -0.8954 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1160 -0.0280 -0.2715 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.6448 1.3187 -1.0639 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9445 -0.9702 -0.3769 C ... |
CHEMBL677::en1_A1:R;A3:R | CHEMBL677 | 1 | 1 | 50,993 | [
"\n RDKit 3D\n\n 26 26 0 0 0 0 0 0 0 0999 V2000\n -3.6034 -0.4312 -0.2287 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1124 -0.0228 -0.0139 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.0420 1.3233 0.9162 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9856 -0.9185 0.4654 C ... |
CHEMBL674::en3_A6:S;A13:R;A15:S | CHEMBL674 | 3 | 1 | 50,994 | [
"\n RDKit 3D\n\n 44 44 0 0 0 0 0 0 0 0999 V2000\n 3.8713 0.0893 1.9426 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8706 0.3535 1.0863 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8230 -0.4932 0.8264 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4336 -1.9294 0.4812 C ... |
CHEMBL659::en1_A9:S;A11:S;A15:S | CHEMBL659 | 1 | 1 | 50,995 | [
"\n RDKit 3D\n\n 42 45 0 0 0 0 0 0 0 0999 V2000\n 3.4010 -3.7166 -0.2207 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2087 -3.3937 -0.3744 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0187 -1.8545 -0.1449 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9863 -1.0142 0.4767 C ... |
CHEMBL656::en0_A9:S;A14:R;A16:S;A22:R | CHEMBL656 | 0 | 1 | 50,996 | [
"\n RDKit 3D\n\n 44 48 0 0 0 0 0 0 0 0999 V2000\n 5.1237 -0.8975 -0.8420 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0801 -0.2652 -0.8411 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9651 -0.4474 -0.2621 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8344 -1.7234 0.3458 C ... |
CHEMBL65794::en3_A7:S;A22:S;A28:S | CHEMBL65794 | 3 | 4 | 50,997 | [
"\n RDKit 3D\n\n 57 62 0 0 0 0 0 0 0 0999 V2000\n 4.4464 -1.5493 -3.0660 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2280 -1.3427 -1.7988 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4340 -0.4911 -0.9299 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9997 -0.0565 0.1515 C ... |
CHEMBL65794::en1_A7:S;A28:R | CHEMBL65794 | 1 | 4 | 51,001 | [
"\n RDKit 3D\n\n 57 61 0 0 0 0 0 0 0 0999 V2000\n 6.0479 3.2753 -0.5842 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3594 1.7532 -0.0413 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2074 1.3071 0.0911 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2919 0.0283 0.4095 C ... |
CHEMBL681::en0_A10:R | CHEMBL681 | 0 | 2 | 51,005 | [
"\n RDKit 3D\n\n 34 35 0 0 0 0 0 0 0 0999 V2000\n 4.7295 -0.5329 0.3908 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0646 0.3984 1.1848 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0408 1.1262 0.3634 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9981 0.3654 0.3076 C ... |
CHEMBL650::en4_A1:R;A3:S;A4:R;A5:R;A8:R;A10:R;A13:R;A19:S | CHEMBL650 | 4 | 1 | 51,007 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n -2.7503 1.6931 2.5911 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5818 0.2528 1.8082 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.1080 -0.0194 1.6604 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4741 0.4972 0.3355 C ... |
CHEMBL6622::en3_A4:S;A7:S;A8:S;A11:S | CHEMBL6622 | 3 | 1 | 51,008 | [
"\n RDKit 3D\n\n 24 25 0 0 0 0 0 0 0 0999 V2000\n -5.1464 0.8838 0.5532 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1894 0.1856 0.0462 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1825 -0.4348 -0.7902 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8065 0.8994 0.3807 O ... |
CHEMBL6622::en2_A4:R;A7:S;A8:S;A11:S | CHEMBL6622 | 2 | 2 | 51,009 | [
"\n RDKit 3D\n\n 24 25 0 0 0 0 0 0 0 0999 V2000\n -3.3720 0.3280 -1.8346 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9702 0.8683 -0.8641 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0926 2.2447 -0.7489 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2224 0.4659 0.2533 O ... |
CHEMBL65794::en2_A7:R;A28:S | CHEMBL65794 | 2 | 4 | 51,011 | [
"\n RDKit 3D\n\n 57 61 0 0 0 0 0 0 0 0999 V2000\n -8.6353 -2.0376 -2.1401 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6388 -1.5778 -1.1736 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3381 -1.9129 -1.3598 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2724 -1.4232 -0.7478 C ... |
CHEMBL681::en1_A10:S | CHEMBL681 | 1 | 2 | 51,015 | [
"\n RDKit 3D\n\n 34 35 0 0 0 0 0 0 0 0999 V2000\n 2.5966 2.1986 -0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1587 0.6290 0.4878 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4937 -0.1892 -0.2105 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3970 -0.6049 0.2996 C ... |
CHEMBL68117::en0_A2:R;A25:S | CHEMBL68117 | 0 | 1 | 51,017 | [
"\n RDKit 3D\n\n 47 50 0 0 0 0 0 0 0 0999 V2000\n 4.5913 2.3034 -1.3438 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5518 1.2189 -1.4522 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5872 0.2347 -0.6451 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.6299 -0.7906 -1.1773 C ... |
CHEMBL680::en1_A1:R;A5:R;A17:R | CHEMBL680 | 1 | 3 | 51,018 | [
"\n RDKit 3D\n\n 38 40 0 0 0 0 0 0 0 0999 V2000\n -1.7533 -1.1094 -1.6178 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3026 -1.1939 -0.2007 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.3110 -0.3235 0.7932 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5691 0.0751 1.8648 O ... |
CHEMBL680::en2_A1:S;A5:S;A17:R | CHEMBL680 | 2 | 4 | 51,021 | [
"\n RDKit 3D\n\n 38 40 0 0 0 0 0 0 0 0999 V2000\n -3.6296 -2.5893 1.4403 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6664 -2.1368 0.5829 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.2683 -1.6918 1.2126 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9855 -1.7653 2.4002 O ... |
CHEMBL68055::en0_A10:S | CHEMBL68055 | 0 | 2 | 51,025 | [
"\n RDKit 3D\n\n 65 69 0 0 0 0 0 0 0 0999 V2000\n -5.4008 -0.6100 -1.8128 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5076 -1.1096 -0.4814 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6252 -0.0072 0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2302 1.2728 -0.5114 C ... |
CHEMBL68117::en3_A2:S;A25:R | CHEMBL68117 | 3 | 2 | 51,027 | [
"\n RDKit 3D\n\n 47 50 0 0 0 0 0 0 0 0999 V2000\n -5.2507 -0.3679 -1.6289 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9359 -0.9342 -0.8489 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8210 -0.2557 0.5172 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.6138 -1.0333 1.2411 C ... |
CHEMBL68117::en2_A2:R;A25:R | CHEMBL68117 | 2 | 2 | 51,029 | [
"\n RDKit 3D\n\n 47 50 0 0 0 0 0 0 0 0999 V2000\n -4.5076 0.3802 -3.0558 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1555 0.1123 -2.2517 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0326 1.1105 -1.0479 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.4970 1.1100 -0.5701 C ... |
CHEMBL650::en2_A1:R;A3:R;A4:S;A5:R;A8:R;A10:R;A13:R;A19:S | CHEMBL650 | 2 | 1 | 51,031 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n 2.6986 -3.0746 0.7920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3175 -1.8227 0.9844 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.8331 -1.5154 0.8114 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3598 -0.1346 0.9598 C ... |
CHEMBL674::en2_A6:R;A13:R;A15:S | CHEMBL674 | 2 | 1 | 51,032 | [
"\n RDKit 3D\n\n 44 44 0 0 0 0 0 0 0 0999 V2000\n 3.5367 -1.2004 0.4022 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3075 -1.1706 -0.2248 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6656 0.3946 0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1038 1.4872 -0.9270 C ... |
CHEMBL68055::en1_A10:R | CHEMBL68055 | 1 | 3 | 51,033 | [
"\n RDKit 3D\n\n 65 69 0 0 0 0 0 0 0 0999 V2000\n -5.3994 -0.2709 1.0857 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1998 -0.8893 0.2771 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6510 0.1414 -0.6660 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9166 1.5266 -0.8471 C ... |
CHEMBL689::en3_A2:R;A4:R;A6:R;A8:R | CHEMBL689 | 3 | 1 | 51,036 | [
"\n RDKit 3D\n\n 26 25 0 0 0 0 0 0 0 0999 V2000\n 3.8917 0.3626 -0.2008 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6958 0.0614 -0.6503 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6716 0.0454 0.4389 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.7186 1.1294 1.2969 O ... |
CHEMBL6622::en0_A4:R;A7:R;A8:S;A11:S | CHEMBL6622 | 0 | 2 | 51,037 | [
"\n RDKit 3D\n\n 24 25 0 0 0 0 0 0 0 0999 V2000\n -4.1053 0.3559 1.7632 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4417 0.4390 0.8827 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4412 1.6286 0.2124 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4839 -0.4288 0.4251 O ... |
CHEMBL689::en1_A2:R;A4:S;A6:R;A8:R | CHEMBL689 | 1 | 2 | 51,039 | [
"\n RDKit 3D\n\n 26 25 0 0 0 0 0 0 0 0999 V2000\n -2.7508 1.7341 -0.3411 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9986 0.1804 -0.3766 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9566 -0.5393 0.3051 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.2431 -1.9163 0.1325 O ... |
CHEMBL68117::en1_A2:S;A25:S | CHEMBL68117 | 1 | 2 | 51,041 | [
"\n RDKit 3D\n\n 47 50 0 0 0 0 0 0 0 0999 V2000\n 5.2766 1.3107 1.1124 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6279 0.1342 0.4405 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3948 -0.0479 1.0080 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.3729 1.0011 1.0178 C ... |
CHEMBL65030::en0_A9:R;A10:S;A17:R;A20:S | CHEMBL65030 | 0 | 5 | 51,043 | [
"\n RDKit 3D\n\n 74 77 0 0 0 0 0 0 0 0999 V2000\n -2.7967 4.9448 1.7541 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5623 5.1296 1.1052 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3088 6.3215 0.2049 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8698 4.8131 1.0311 C ... |
CHEMBL689::en2_A2:S;A4:R;A6:R;A8:R | CHEMBL689 | 2 | 2 | 51,048 | [
"\n RDKit 3D\n\n 26 25 0 0 0 0 0 0 0 0999 V2000\n -1.5777 2.0017 0.6081 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6739 1.2808 -0.5775 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9271 -0.0069 -0.5344 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.0949 -0.1965 0.0997 O ... |
CHEMBL69759::en1_A14:R | CHEMBL69759 | 1 | 5 | 51,050 | [
"\n RDKit 3D\n\n 55 58 0 0 0 0 0 0 0 0999 V2000\n 8.4503 -1.0445 0.6425 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5352 -1.8611 -0.4459 S 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0821 -1.1704 -1.6983 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5593 -3.0886 -0.2066 O ... |
CHEMBL65794::en4_A7:R;A28:R | CHEMBL65794 | 4 | 6 | 51,055 | [
"\n RDKit 3D\n\n 57 61 0 0 0 0 0 0 0 0999 V2000\n -7.1847 0.3374 -3.0910 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7502 -0.1995 -2.7337 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4289 0.0603 -1.4290 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1859 -0.3466 -1.0416 C ... |
CHEMBL680::en0_A1:S;A5:R;A17:R | CHEMBL680 | 0 | 3 | 51,061 | [
"\n RDKit 3D\n\n 38 40 0 0 0 0 0 0 0 0999 V2000\n 3.3421 2.3138 -1.5926 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4610 1.0556 -1.2689 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.0981 1.8268 -0.9368 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9031 2.9650 -1.0162 O ... |
CHEMBL680::en3_A1:R;A5:S;A17:R | CHEMBL680 | 3 | 4 | 51,064 | [
"\n RDKit 3D\n\n 38 40 0 0 0 0 0 0 0 0999 V2000\n -2.3467 -2.1455 0.9796 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7497 -0.9920 1.3343 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.5405 0.1780 1.5608 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5506 1.1869 2.1533 O ... |
CHEMBL69271::en1_A7:S;A17:S | CHEMBL69271 | 1 | 1 | 51,068 | [
"\n RDKit 3D\n\n 39 41 0 0 0 0 0 0 0 0999 V2000\n -3.6542 1.4673 0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0662 0.3582 -0.9834 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6957 -0.8615 -0.5602 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3231 -1.1828 -0.0049 N ... |
CHEMBL69759::en0_A14:S | CHEMBL69759 | 0 | 4 | 51,069 | [
"\n RDKit 3D\n\n 55 58 0 0 0 0 0 0 0 0999 V2000\n 8.1289 0.8098 2.0903 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9428 -0.3487 0.8482 S 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2004 -1.4818 1.2611 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8384 0.3908 -0.2199 O ... |
CHEMBL70046::en0_A6:R;A8:R;A11:R;A13:S | CHEMBL70046 | 0 | 2 | 51,073 | [
"\n RDKit 3D\n\n 33 34 0 0 0 0 0 0 0 0999 V2000\n 4.2072 -0.6362 -1.2317 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0886 -0.7424 -1.0825 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3628 -0.8433 -2.2110 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0878 -0.8431 -2.3832 C ... |
CHEMBL680::en4_A1:S;A5:R;A17:S | CHEMBL680 | 4 | 4 | 51,075 | [
"\n RDKit 3D\n\n 38 40 0 0 0 0 0 0 0 0999 V2000\n 3.4785 -0.9765 -2.5695 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5428 -1.2424 -1.4392 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.2532 -0.3710 -1.8904 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1556 0.0337 -3.0037 O ... |
CHEMBL69271::en3_A7:S;A17:R | CHEMBL69271 | 3 | 1 | 51,079 | [
"\n RDKit 3D\n\n 39 41 0 0 0 0 0 0 0 0999 V2000\n 4.1344 1.4032 -1.4814 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2175 1.0734 -0.2383 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3256 0.0978 -0.4340 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4088 -0.0594 0.5938 N ... |
CHEMBL70046::en2_A6:R;A8:S;A11:R;A13:S | CHEMBL70046 | 2 | 2 | 51,080 | [
"\n RDKit 3D\n\n 33 34 0 0 0 0 0 0 0 0999 V2000\n 4.0779 -1.6518 0.3860 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1267 -1.2838 0.2399 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9516 -1.6123 0.6652 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7636 -1.1858 0.4807 C ... |
CHEMBL689::en4_A2:S;A4:S;A6:S;A8:R | CHEMBL689 | 4 | 1 | 51,082 | [
"\n RDKit 3D\n\n 26 25 0 0 0 0 0 0 0 0999 V2000\n -3.1752 -0.5334 -1.9454 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1954 -0.9858 -0.7866 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9026 0.4833 0.0509 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.5130 1.5712 -0.7434 O ... |
CHEMBL691::en0_A2:R;A6:R;A7:R;A17:R;A20:S | CHEMBL691 | 0 | 1 | 51,083 | [
"\n RDKit 3D\n\n 46 49 0 0 0 0 0 0 0 0999 V2000\n 3.2527 0.0534 2.4110 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2306 -0.4419 1.3604 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2469 -0.6277 -0.0491 C 0 0 2 0 0 0 0 0 0 0 0 0\n 4.2385 -1.7318 -0.2521 O ... |
CHEMBL650::en3_A1:S;A3:R;A4:S;A5:R;A8:R;A10:R;A13:R;A19:S | CHEMBL650 | 3 | 1 | 51,084 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n -3.1420 -2.0938 -1.6837 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8802 -2.0494 -0.0814 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.4076 -2.1389 0.4016 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2854 -1.3845 -0.3736 C ... |
CHEMBL70088::en1_A1:R;A3:R;A18:R | CHEMBL70088 | 1 | 1 | 51,085 | [
"\n RDKit 3D\n\n 31 32 0 0 0 0 0 0 0 0999 V2000\n -3.3226 1.7532 0.8320 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8725 0.0856 1.1570 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.8562 -0.4021 1.8135 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4073 -0.3858 -0.1982 C ... |
CHEMBL70088::en4_A1:S;A3:R;A18:S | CHEMBL70088 | 4 | 1 | 51,086 | [
"\n RDKit 3D\n\n 31 32 0 0 0 0 0 0 0 0999 V2000\n -3.6136 1.8546 -1.8307 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3971 0.9780 -0.3673 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.0149 2.1795 0.5711 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2398 0.0364 -0.4219 C ... |
CHEMBL70046::en1_A6:S;A8:R;A11:R;A13:S | CHEMBL70046 | 1 | 2 | 51,087 | [
"\n RDKit 3D\n\n 33 34 0 0 0 0 0 0 0 0999 V2000\n -4.6645 -1.6697 0.7758 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4822 -1.3692 0.7456 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3743 -1.6606 1.4541 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9764 -1.3064 1.4272 C ... |
CHEMBL69271::en0_A7:R;A17:S | CHEMBL69271 | 0 | 1 | 51,089 | [
"\n RDKit 3D\n\n 39 41 0 0 0 0 0 0 0 0999 V2000\n 4.8884 0.2010 -1.1383 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7724 0.6070 -0.3219 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6234 -0.1398 -0.2519 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6164 0.3894 0.4887 N ... |
CHEMBL65030::en1_A9:S;A10:S;A17:R;A20:S | CHEMBL65030 | 1 | 6 | 51,090 | [
"\n RDKit 3D\n\n 74 77 0 0 0 0 0 0 0 0999 V2000\n -5.8250 -5.1106 -1.5400 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0889 -5.0831 -0.3094 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3168 -4.5085 -0.0147 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1071 -4.9862 0.9107 C ... |
CHEMBL69271::en2_A7:R;A17:R | CHEMBL69271 | 2 | 1 | 51,096 | [
"\n RDKit 3D\n\n 39 41 0 0 0 0 0 0 0 0999 V2000\n 4.7119 0.3270 0.4247 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8064 -0.9470 0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5273 -0.7178 0.9276 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6518 0.1584 0.3174 N ... |
CHEMBL70046::en3_A6:S;A8:S;A11:R;A13:S | CHEMBL70046 | 3 | 2 | 51,097 | [
"\n RDKit 3D\n\n 33 34 0 0 0 0 0 0 0 0999 V2000\n 3.6814 2.4042 -0.3639 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8541 1.4268 -0.1283 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6199 1.9795 -0.6072 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5427 1.2156 -0.5727 C ... |
CHEMBL70088::en2_A1:S;A3:S;A18:R | CHEMBL70088 | 2 | 1 | 51,099 | [
"\n RDKit 3D\n\n 31 32 0 0 0 0 0 0 0 0999 V2000\n -4.6623 0.5306 -1.0952 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8671 0.1185 0.3491 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.4417 1.0620 1.3815 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2647 0.6436 0.2044 C ... |
CHEMBL70566::en0_A4:S;A7:R | CHEMBL70566 | 0 | 1 | 51,100 | [
"\n RDKit 3D\n\n 38 40 0 0 0 0 0 0 0 0999 V2000\n -4.2759 -0.2239 -1.1291 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7601 -0.3103 -0.8257 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2436 -1.2251 -0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6414 -1.5898 0.0335 C ... |
CHEMBL70088::en3_A1:R;A3:S;A18:R | CHEMBL70088 | 3 | 1 | 51,101 | [
"\n RDKit 3D\n\n 31 32 0 0 0 0 0 0 0 0999 V2000\n -3.8947 1.9770 -0.7988 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4865 0.6738 0.3134 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.9064 -0.3690 -0.1443 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8696 0.7392 0.5393 C ... |
CHEMBL689::en0_A2:S;A4:S;A6:R;A8:R | CHEMBL689 | 0 | 3 | 51,102 | [
"\n RDKit 3D\n\n 26 25 0 0 0 0 0 0 0 0999 V2000\n -2.0166 1.6696 0.3669 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7549 0.3231 0.3977 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9948 -0.5886 -0.3451 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.7543 -1.7525 -0.2207 O ... |
CHEMBL70::en0_A4:R;A13:S;A14:R;A18:S;A19:S | CHEMBL70 | 0 | 1 | 51,105 | [
"\n RDKit 3D\n\n 40 44 0 0 0 0 0 0 0 0999 V2000\n 3.8659 -0.2175 -0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5499 -0.1800 -0.2130 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0899 -0.8225 -1.3166 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7247 -0.5144 -1.6371 C ... |
CHEMBL691::en4_A2:R;A6:R;A7:S;A17:R;A20:S | CHEMBL691 | 4 | 1 | 51,106 | [
"\n RDKit 3D\n\n 46 49 0 0 0 0 0 0 0 0999 V2000\n -2.3365 -1.9798 -1.9717 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5315 -1.3184 -1.0813 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0712 -0.0911 -0.2004 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.2887 -0.5487 0.1741 O ... |
CHEMBL70566::en1_A4:R;A7:R | CHEMBL70566 | 1 | 1 | 51,107 | [
"\n RDKit 3D\n\n 38 40 0 0 0 0 0 0 0 0999 V2000\n -4.3351 -0.3739 0.2962 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8300 -0.4643 0.1577 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0538 -1.1141 1.0458 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4668 -0.8862 1.0687 C ... |
CHEMBL650::en0_A1:R;A3:S;A4:S;A5:R;A8:R;A10:R;A13:R;A19:S | CHEMBL650 | 0 | 1 | 51,108 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n -3.5022 2.7799 1.1158 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5700 1.3262 1.0416 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.2330 1.8543 0.2576 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6648 0.5791 -0.5130 C ... |
CHEMBL70088::en0_A1:S;A3:R;A18:R | CHEMBL70088 | 0 | 1 | 51,109 | [
"\n RDKit 3D\n\n 31 32 0 0 0 0 0 0 0 0999 V2000\n 3.5933 -1.7695 0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4113 -1.6049 -0.2741 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.3602 -2.0393 -1.5275 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4441 0.0973 -0.4634 C ... |
CHEMBL70611::en3_A7:R;A10:R | CHEMBL70611 | 3 | 3 | 51,110 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n 5.8560 3.1302 -0.3384 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3597 1.6935 -0.1078 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1230 1.3755 1.1506 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5746 0.1205 1.2754 C ... |
CHEMBL691::en3_A2:S;A6:S;A7:R;A17:R;A20:S | CHEMBL691 | 3 | 1 | 51,113 | [
"\n RDKit 3D\n\n 46 49 0 0 0 0 0 0 0 0999 V2000\n -5.0447 1.8622 -2.1481 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1788 1.3180 -1.2025 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2383 1.2185 -0.1168 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.8967 2.3544 0.6389 O ... |
CHEMBL70566::en2_A4:S;A7:S | CHEMBL70566 | 2 | 1 | 51,114 | [
"\n RDKit 3D\n\n 38 40 0 0 0 0 0 0 0 0999 V2000\n -3.7255 -0.1713 -0.3157 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3724 -0.0440 -0.8172 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4576 -0.9285 -1.0938 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7549 -1.6953 0.1062 C ... |
CHEMBL63558::en2_A2:S;A4:R;A6:S;A8:R;A11:R;A13:S;A15:S;A17:R;A19:R | CHEMBL63558 | 2 | 2 | 51,115 | [
"\n RDKit 3D\n\n 47 47 0 0 0 0 0 0 0 0999 V2000\n -2.1937 -2.8397 2.5447 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6659 -3.4546 1.3841 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1211 -2.3147 0.2472 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.6084 -2.8223 -1.0124 O ... |
CHEMBL70566::en3_A4:R;A7:S | CHEMBL70566 | 3 | 1 | 51,117 | [
"\n RDKit 3D\n\n 38 40 0 0 0 0 0 0 0 0999 V2000\n -4.3042 -0.2024 0.7992 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7883 -0.2324 0.7506 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1347 -1.3040 0.4021 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5131 -1.5293 0.5310 C ... |
CHEMBL691::en1_A2:S;A6:R;A7:R;A17:R;A20:S | CHEMBL691 | 1 | 1 | 51,118 | [
"\n RDKit 3D\n\n 46 49 0 0 0 0 0 0 0 0999 V2000\n -5.5445 0.8321 0.6467 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4454 0.2186 0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2712 -0.1107 -0.4670 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.5465 -1.3828 -1.0661 O ... |
CHEMBL691::en2_A2:R;A6:S;A7:R;A17:R;A20:S | CHEMBL691 | 2 | 1 | 51,119 | [
"\n RDKit 3D\n\n 46 49 0 0 0 0 0 0 0 0999 V2000\n -3.0532 1.1495 -3.1909 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1502 0.6390 -1.9462 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3886 0.4864 -0.5657 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.5293 -0.2478 -0.5729 O ... |
CHEMBL702::en1_A9:R;A13:R;A17:R;A22:S | CHEMBL702 | 1 | 5 | 51,120 | [
"\n RDKit 3D\n\n 63 66 0 0 0 0 0 0 0 0999 V2000\n 8.3158 -0.2070 -0.2702 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7808 -1.7920 -0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3987 -1.5704 -0.3756 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5065 -1.2009 0.6031 C ... |
CHEMBL70611::en1_A7:R;A10:S | CHEMBL70611 | 1 | 5 | 51,125 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n 6.2664 2.1788 1.8301 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7314 1.1020 1.0857 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2124 1.7624 -0.1268 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7387 0.8318 -1.0190 C ... |
CHEMBL650::en1_A1:S;A3:S;A4:S;A5:R;A8:R;A10:R;A13:R;A19:S | CHEMBL650 | 1 | 1 | 51,130 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n -3.6738 -2.6108 -0.1257 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6886 -1.7821 0.6770 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.1607 -1.9238 0.4987 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2698 -0.6685 0.5390 C ... |
CHEMBL713::en2_A2:R;A5:S;A8:S | CHEMBL713 | 2 | 1 | 51,131 | [
"\n RDKit 3D\n\n 35 37 0 0 0 0 0 0 0 0999 V2000\n -1.7237 -1.9777 1.2215 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6351 -0.9044 0.9664 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8022 0.1583 0.6161 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.8199 -0.5798 -0.1901 C ... |
CHEMBL71752::en3_A7:R;A25:R | CHEMBL71752 | 3 | 1 | 51,132 | [
"\n RDKit 3D\n\n 52 56 0 0 0 0 0 0 0 0999 V2000\n 5.4661 -0.5073 -0.2519 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6567 -1.6203 0.6735 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3164 -1.2761 0.2830 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7178 -0.2867 0.8012 C ... |
CHEMBL70611::en0_A7:S;A10:S | CHEMBL70611 | 0 | 4 | 51,133 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n 6.6780 -2.5446 -0.0551 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0198 -1.5955 0.1642 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8639 -0.7722 1.4049 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2607 0.3804 1.5078 C ... |
CHEMBL702::en0_A9:S;A13:R;A17:R;A22:S | CHEMBL702 | 0 | 6 | 51,137 | [
"\n RDKit 3D\n\n 63 66 0 0 0 0 0 0 0 0999 V2000\n 3.2451 -1.3306 4.6089 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1963 -0.5430 3.9302 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8818 -0.3010 2.5161 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7757 0.3526 2.0755 C ... |
CHEMBL713::en1_A2:S;A5:R;A8:S | CHEMBL713 | 1 | 1 | 51,143 | [
"\n RDKit 3D\n\n 35 37 0 0 0 0 0 0 0 0999 V2000\n 0.6315 1.0933 -1.6944 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2151 0.3937 -0.4744 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6930 0.5605 -0.0878 C 0 0 1 0 0 0 0 0 0 0 0 0\n 3.1541 1.7534 0.7555 C ... |
CHEMBL713::en3_A2:S;A5:S;A8:S | CHEMBL713 | 3 | 1 | 51,144 | [
"\n RDKit 3D\n\n 35 37 0 0 0 0 0 0 0 0999 V2000\n 1.1226 -0.2641 -1.9638 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3977 -0.0772 -0.6109 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7517 0.4928 0.0185 C 0 0 1 0 0 0 0 0 0 0 0 0\n 3.7453 1.3251 -0.8675 C ... |
CHEMBL70::en1_A4:R;A13:R;A14:R;A18:S;A19:S | CHEMBL70 | 1 | 1 | 51,145 | [
"\n RDKit 3D\n\n 40 44 0 0 0 0 0 0 0 0999 V2000\n -3.5245 1.4994 0.6401 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1288 0.7017 0.6545 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8769 0.0010 1.7957 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3679 -0.6279 1.8349 C ... |
CHEMBL70611::en2_A7:S;A10:R | CHEMBL70611 | 2 | 8 | 51,146 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n 5.5150 3.9485 -0.8209 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8826 2.8687 -1.4846 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3356 1.7612 -1.6363 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6646 0.8210 -2.3558 C ... |
CHEMBL70046::en4_A6:R;A8:R;A11:S;A13:S | CHEMBL70046 | 4 | 2 | 51,154 | [
"\n RDKit 3D\n\n 33 34 0 0 0 0 0 0 0 0999 V2000\n 3.7712 -1.6367 1.1226 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8965 -1.1724 0.9114 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6776 -1.2581 1.4348 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5463 -0.7120 1.1839 C ... |
CHEMBL702::en4_A9:S;A13:R;A17:S;A22:S | CHEMBL702 | 4 | 5 | 51,156 | [
"\n RDKit 3D\n\n 63 66 0 0 0 0 0 0 0 0999 V2000\n -8.6129 -2.0524 -1.7655 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3092 -2.1769 -2.5776 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2753 -1.0458 -2.0787 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5038 -1.4026 -0.8485 C ... |
CHEMBL71752::en0_A7:S;A25:S | CHEMBL71752 | 0 | 1 | 51,161 | [
"\n RDKit 3D\n\n 52 56 0 0 0 0 0 0 0 0999 V2000\n 4.9393 -1.1644 1.5902 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6437 -0.2436 0.7370 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2553 0.1008 0.6196 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7263 -0.7131 -0.2823 C ... |
CHEMBL713::en0_A2:R;A5:R;A8:S | CHEMBL713 | 0 | 1 | 51,162 | [
"\n RDKit 3D\n\n 35 37 0 0 0 0 0 0 0 0999 V2000\n -1.8184 -1.1382 -1.7863 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7284 -0.9539 -0.4181 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4211 0.4523 0.1471 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.5995 1.7128 -0.2428 C ... |
CHEMBL713::en4_A2:R;A5:R;A8:R | CHEMBL713 | 4 | 1 | 51,163 | [
"\n RDKit 3D\n\n 35 37 0 0 0 0 0 0 0 0999 V2000\n -1.6639 -2.2949 -1.3828 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5582 -1.4672 -0.4461 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4319 -1.0620 0.7414 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.8069 -0.8771 0.2910 C ... |
CHEMBL71752::en1_A7:R;A25:S | CHEMBL71752 | 1 | 1 | 51,164 | [
"\n RDKit 3D\n\n 52 56 0 0 0 0 0 0 0 0999 V2000\n 4.8558 0.8789 1.9422 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8632 -0.1491 2.7213 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6905 0.0958 1.9457 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2654 -1.1032 1.5221 C ... |
CHEMBL73151::en3_A8:S;A10:S;A21:S | CHEMBL73151 | 3 | 2 | 51,165 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n 4.1514 -2.3505 0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1678 -1.4405 -0.7457 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1877 0.0985 -0.1686 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5347 0.7712 -0.1048 C ... |
CHEMBL71752::en2_A7:S;A25:R | CHEMBL71752 | 2 | 1 | 51,167 | [
"\n RDKit 3D\n\n 52 56 0 0 0 0 0 0 0 0999 V2000\n 5.2044 -1.6561 -0.5765 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5642 -1.0191 -1.5146 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3065 -0.4187 -1.0274 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3147 -0.9934 -1.5988 C ... |
CHEMBL606258::en3_A2:R;A4:S;A6:R;A7:S;A9:R;A11:S;A13:R;A16:S;A20:R;A22:S;A25:S;A30:R;A32:S;A34:S;A36:S;A41:S;A44:S;A46:S | CHEMBL606258 | 3 | 2 | 51,168 | [
"\n RDKit 3D\n\n109112 0 0 0 0 0 0 0 0999 V2000\n -6.9222 -3.5022 -1.5601 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8965 -2.6901 -1.7420 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7952 -2.3339 -0.8325 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.1568 -0.9525 -1.0512 C ... |
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