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 |
|---|---|---|---|---|---|
CHEMBL255231::en1_A4:S | CHEMBL255231 | 1 | 2 | 24,980 | [
"\n RDKit 3D\n\n 40 41 0 0 0 0 0 0 0 0999 V2000\n -5.0159 3.1887 0.6010 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5047 2.3392 -0.2041 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9683 1.7278 -1.2902 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6931 0.9664 -0.8789 N ... |
CHEMBL255231::en0_A4:R | CHEMBL255231 | 0 | 2 | 24,982 | [
"\n RDKit 3D\n\n 40 41 0 0 0 0 0 0 0 0999 V2000\n 3.9078 -4.2302 -1.0375 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0630 -3.2587 -0.6861 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1099 -1.6206 -0.4087 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9362 -1.2450 0.1917 N ... |
CHEMBL252518::en3_A1:R;A2:S;A5:R;A7:S;A11:R;A12:R;A16:S;A17:S | CHEMBL252518 | 3 | 1 | 24,984 | [
"\n RDKit 3D\n\n 44 47 0 0 0 0 0 0 0 0999 V2000\n -3.0045 -1.5194 -0.8803 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5862 -0.7273 0.3404 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.8704 -1.1225 1.6008 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.9126 -2.5184 1.6918 O ... |
CHEMBL251634::en3_A1:S;A3:S;A4:S;A6:S;A14:R;A16:R;A17:R;A20:S;A22:R | CHEMBL251634 | 3 | 1 | 24,985 | [
"\n RDKit 3D\n\n 56 59 0 0 0 0 0 0 0 0999 V2000\n 3.0644 0.3810 -2.8953 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8933 0.4117 -1.9662 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.8762 -0.4915 -2.1361 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3347 -0.6129 -0.7524 C ... |
CHEMBL250172::en2_A1:S;A4:R;A7:S;A10:R;A11:S;A14:R;A16:S;A25:S;A27:R | CHEMBL250172 | 2 | 1 | 24,986 | [
"\n RDKit 3D\n\n 60 65 0 0 0 0 0 0 0 0999 V2000\n -2.9370 -1.3516 -1.0322 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3878 -0.6027 0.1867 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.6899 -1.0343 1.5598 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8610 -0.5190 2.2333 C ... |
CHEMBL250172::en3_A1:R;A4:R;A7:S;A10:R;A11:S;A14:R;A16:S;A25:S;A27:R | CHEMBL250172 | 3 | 1 | 24,987 | [
"\n RDKit 3D\n\n 60 65 0 0 0 0 0 0 0 0999 V2000\n -2.0888 1.6340 2.2212 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1461 0.3701 1.2284 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.8401 -0.6365 1.8329 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2756 -0.5723 1.7268 C ... |
CHEMBL252518::en0_A1:S;A2:R;A5:R;A7:S;A11:R;A12:R;A16:S;A17:S | CHEMBL252518 | 0 | 1 | 24,988 | [
"\n RDKit 3D\n\n 44 47 0 0 0 0 0 0 0 0999 V2000\n 3.2019 -1.6994 -0.5507 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2886 -0.7514 -0.3552 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.6292 0.3901 0.8165 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.1995 -0.4013 1.8569 O ... |
CHEMBL253144::en2_A1:R;A10:S;A11:S;A14:R;A16:R;A19:R | CHEMBL253144 | 2 | 1 | 24,989 | [
"\n RDKit 3D\n\n 55 58 0 0 0 0 0 0 0 0999 V2000\n -2.3060 2.6996 0.8110 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3312 1.0368 0.4623 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.3417 1.1472 -0.6760 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6455 1.5845 -0.2613 C ... |
CHEMBL2381408::en1_A5:R;A7:S;A11:S;A14:R;A18:S;A27:R | CHEMBL2381408 | 1 | 3 | 24,990 | [
"\n RDKit 3D\n\n 72 76 0 0 0 0 0 0 0 0999 V2000\n -3.3414 3.9284 -0.2784 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1168 2.4910 -0.4134 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4131 2.5924 -1.9083 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3146 2.8231 0.3589 C ... |
CHEMBL253363::en1_A3:S;A6:R;A7:S;A12:R;A16:R;A18:R;A21:S | CHEMBL253363 | 1 | 1 | 24,993 | [
"\n RDKit 3D\n\n 55 58 0 0 0 0 0 0 0 0999 V2000\n -5.5645 0.8943 0.5998 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1158 1.0328 0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9432 2.1480 -0.6491 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8007 0.4239 0.6222 C ... |
CHEMBL252518::en1_A1:R;A2:R;A5:R;A7:S;A11:R;A12:R;A16:S;A17:S | CHEMBL252518 | 1 | 1 | 24,994 | [
"\n RDKit 3D\n\n 44 47 0 0 0 0 0 0 0 0999 V2000\n 3.0023 0.9918 -0.7434 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5078 -0.0979 0.4501 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.8109 0.8540 1.6172 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.3999 0.3201 2.8096 O ... |
CHEMBL251634::en2_A1:R;A3:S;A4:S;A6:S;A14:R;A16:R;A17:R;A20:S;A22:R | CHEMBL251634 | 2 | 1 | 24,995 | [
"\n RDKit 3D\n\n 56 59 0 0 0 0 0 0 0 0999 V2000\n 3.7780 -1.7243 1.0965 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9966 -0.7094 1.5206 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.6078 -0.9079 1.9645 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7768 -0.4329 0.8543 C ... |
CHEMBL2381408::en3_A5:R;A7:R;A11:S;A14:S;A18:S;A27:R | CHEMBL2381408 | 3 | 2 | 24,996 | [
"\n RDKit 3D\n\n 72 76 0 0 0 0 0 0 0 0999 V2000\n -3.3092 2.8890 -3.5234 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1365 3.0997 -1.9466 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4039 4.0378 -1.5674 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8432 4.2299 -1.7529 C ... |
CHEMBL253144::en1_A1:S;A10:R;A11:S;A14:R;A16:R;A19:R | CHEMBL253144 | 1 | 1 | 24,998 | [
"\n RDKit 3D\n\n 55 58 0 0 0 0 0 0 0 0999 V2000\n 2.5468 1.4307 -2.0401 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3040 0.3053 -0.7548 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.8923 -0.8843 -1.0150 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5002 -0.9414 -1.0567 C ... |
CHEMBL253144::en3_A1:S;A10:S;A11:S;A14:R;A16:R;A19:R | CHEMBL253144 | 3 | 1 | 24,999 | [
"\n RDKit 3D\n\n 55 58 0 0 0 0 0 0 0 0999 V2000\n -3.7590 1.3851 -0.1872 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3482 0.4414 0.1959 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.3967 0.0402 1.5976 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3101 -1.1433 1.7004 C ... |
CHEMBL256705::en1_A1:R | CHEMBL256705 | 1 | 1 | 25,000 | [
"\n RDKit 3D\n\n 37 40 0 0 0 0 0 0 0 0999 V2000\n -3.7792 -0.2315 1.4763 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9735 0.1815 0.2081 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.1536 1.7018 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7343 1.4701 -0.6831 C ... |
CHEMBL256147::en0_A8:S | CHEMBL256147 | 0 | 1 | 25,001 | [
"\n RDKit 3D\n\n 29 28 0 0 0 0 0 0 0 0999 V2000\n 4.7069 -0.4094 -0.5186 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3566 -0.7171 -0.3405 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6530 0.5552 0.1472 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3287 1.4679 0.7418 N ... |
CHEMBL253363::en3_A3:S;A6:S;A7:S;A12:R;A16:R;A18:R;A21:S | CHEMBL253363 | 3 | 1 | 25,002 | [
"\n RDKit 3D\n\n 55 58 0 0 0 0 0 0 0 0999 V2000\n -6.2260 -0.1622 0.3695 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8499 0.3393 0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8068 1.6749 -0.3424 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4789 -0.2655 0.4081 C ... |
CHEMBL253144::en0_A1:R;A10:R;A11:S;A14:R;A16:R;A19:R | CHEMBL253144 | 0 | 1 | 25,003 | [
"\n RDKit 3D\n\n 55 58 0 0 0 0 0 0 0 0999 V2000\n -2.5099 0.9130 -2.0546 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4448 -0.0350 -0.6108 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.2616 -1.0974 -0.7607 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6702 -0.8592 -0.8833 C ... |
CHEMBL251634::en0_A1:R;A3:R;A4:S;A6:S;A14:R;A16:R;A17:R;A20:S;A22:R | CHEMBL251634 | 0 | 1 | 25,004 | [
"\n RDKit 3D\n\n 56 59 0 0 0 0 0 0 0 0999 V2000\n 2.7573 -0.3593 -2.7486 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4737 -1.4824 -1.4892 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.9825 -1.4792 -1.4479 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6773 -1.4972 0.0295 C ... |
CHEMBL253582::en1_A2:R;A4:R;A8:S;A10:R;A13:R;A15:S;A17:S;A19:R;A21:S | CHEMBL253582 | 1 | 2 | 25,005 | [
"\n RDKit 3D\n\n 45 46 0 0 0 0 0 0 0 0999 V2000\n -5.8115 -0.3966 -1.1237 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6817 0.3358 -1.1298 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3158 -0.0195 -0.6483 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.2668 0.9780 -0.6386 O ... |
CHEMBL256147::en1_A8:R | CHEMBL256147 | 1 | 3 | 25,007 | [
"\n RDKit 3D\n\n 29 28 0 0 0 0 0 0 0 0999 V2000\n 3.4056 1.0546 1.4609 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0150 -0.0142 0.5168 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7551 -0.3228 0.5584 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0566 -0.3566 1.5608 N ... |
CHEMBL252518::en2_A1:S;A2:S;A5:R;A7:S;A11:R;A12:R;A16:S;A17:S | CHEMBL252518 | 2 | 1 | 25,010 | [
"\n RDKit 3D\n\n 44 47 0 0 0 0 0 0 0 0999 V2000\n 3.5875 0.4422 -0.4265 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2081 0.6392 -0.1940 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.9935 1.6938 1.0482 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.3915 3.0001 0.8779 O ... |
CHEMBL256705::en0_A1:S | CHEMBL256705 | 0 | 1 | 25,011 | [
"\n RDKit 3D\n\n 37 40 0 0 0 0 0 0 0 0999 V2000\n -3.8891 0.9977 1.2308 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9809 -0.4222 0.4361 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.1657 -1.4185 0.9647 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7558 -1.6782 0.2706 C ... |
CHEMBL257662::en1_A23:S | CHEMBL257662 | 1 | 1 | 25,012 | [
"\n RDKit 3D\n\n 54 56 0 0 0 0 0 0 0 0999 V2000\n -5.7874 -1.2718 1.1159 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1332 -0.4086 0.4923 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7517 0.0228 0.5747 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8407 -0.7391 1.4210 C ... |
CHEMBL253363::en4_A3:R;A6:R;A7:R;A12:R;A16:R;A18:R;A21:S | CHEMBL253363 | 4 | 1 | 25,013 | [
"\n RDKit 3D\n\n 55 58 0 0 0 0 0 0 0 0999 V2000\n -5.7230 -1.3028 1.0282 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6768 -0.3478 0.9599 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6555 0.8128 1.7059 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6542 -0.2548 -0.2564 C ... |
CHEMBL2381408::en0_A5:S;A7:S;A11:S;A14:R;A18:S;A27:R | CHEMBL2381408 | 0 | 2 | 25,014 | [
"\n RDKit 3D\n\n 72 76 0 0 0 0 0 0 0 0999 V2000\n -2.2790 3.8549 0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4539 2.8258 0.3981 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5048 3.9619 0.9883 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8690 2.4816 -0.9509 C ... |
CHEMBL252518::en4_A1:S;A2:R;A5:S;A7:S;A11:R;A12:R;A16:S;A17:S | CHEMBL252518 | 4 | 1 | 25,016 | [
"\n RDKit 3D\n\n 44 47 0 0 0 0 0 0 0 0999 V2000\n -3.8411 -0.5587 0.5379 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4158 -1.0524 -0.0291 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.7493 -2.1725 0.5429 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.6006 -3.1155 1.0144 O ... |
CHEMBL257662::en0_A23:R | CHEMBL257662 | 0 | 1 | 25,017 | [
"\n RDKit 3D\n\n 54 56 0 0 0 0 0 0 0 0999 V2000\n 4.6979 -3.0005 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4092 -1.9166 0.5766 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2203 -1.2207 0.2156 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4030 -1.9097 -0.6193 C ... |
CHEMBL253363::en2_A3:R;A6:S;A7:S;A12:R;A16:R;A18:R;A21:S | CHEMBL253363 | 2 | 1 | 25,018 | [
"\n RDKit 3D\n\n 55 58 0 0 0 0 0 0 0 0999 V2000\n -5.1899 0.9095 1.7400 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9103 -0.2113 1.7946 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1410 -0.1378 2.7306 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6283 -0.7820 0.4786 C ... |
CHEMBL25856::en2_A8:R;A17:S | CHEMBL25856 | 2 | 1 | 25,019 | [
"\n RDKit 3D\n\n 37 40 0 0 0 0 0 0 0 0999 V2000\n 4.5524 1.6067 1.0513 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4334 0.9493 0.7269 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3639 -0.0869 0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2252 -0.5949 -0.3190 C ... |
CHEMBL2381408::en4_A5:S;A7:S;A11:R;A14:S;A18:S;A27:R | CHEMBL2381408 | 4 | 3 | 25,020 | [
"\n RDKit 3D\n\n 72 76 0 0 0 0 0 0 0 0999 V2000\n -1.1110 1.8219 -2.7831 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3999 1.1868 -2.1708 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1224 0.7494 -3.3423 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0807 2.5869 -1.7087 C ... |
CHEMBL25856::en3_A8:S;A17:S | CHEMBL25856 | 3 | 1 | 25,023 | [
"\n RDKit 3D\n\n 37 40 0 0 0 0 0 0 0 0999 V2000\n 4.3972 1.3925 -1.6178 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3217 0.7374 -0.9707 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2593 -0.2736 -0.3443 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1489 -0.7451 0.2040 C ... |
CHEMBL253582::en0_A2:S;A4:R;A8:S;A10:R;A13:R;A15:S;A17:S;A19:R;A21:S | CHEMBL253582 | 0 | 2 | 25,024 | [
"\n RDKit 3D\n\n 45 46 0 0 0 0 0 0 0 0999 V2000\n 2.8970 -1.8529 -0.9544 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4312 -1.8956 0.4767 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5354 -0.2203 0.9840 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.4074 0.1516 1.6043 O ... |
CHEMBL254328::en2_A1:R;A4:R;A10:R;A11:S;A14:S;A25:R | CHEMBL254328 | 2 | 1 | 25,026 | [
"\n RDKit 3D\n\n 57 61 0 0 0 0 0 0 0 0999 V2000\n 2.0896 0.0359 -1.8241 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2401 0.1207 -0.2129 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.8695 1.7344 0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3493 1.8786 -0.5784 C ... |
CHEMBL253582::en3_A2:R;A4:S;A8:S;A10:R;A13:R;A15:S;A17:S;A19:R;A21:S | CHEMBL253582 | 3 | 2 | 25,027 | [
"\n RDKit 3D\n\n 45 46 0 0 0 0 0 0 0 0999 V2000\n 0.6344 2.3486 -0.4814 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0314 2.0864 0.1048 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6737 0.8976 -0.0305 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.2903 0.0083 1.0060 O ... |
CHEMBL257661::en0_A1:S;A2:S;A11:R | CHEMBL257661 | 0 | 1 | 25,029 | [
"\n RDKit 3D\n\n 38 40 0 0 0 0 0 0 0 0999 V2000\n -2.2617 -1.9299 0.2423 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9428 -1.2458 0.5269 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.1481 0.4955 0.6978 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.2283 0.8142 1.9055 C ... |
CHEMBL251634::en1_A1:S;A3:R;A4:S;A6:S;A14:R;A16:R;A17:R;A20:S;A22:R | CHEMBL251634 | 1 | 1 | 25,030 | [
"\n RDKit 3D\n\n 56 59 0 0 0 0 0 0 0 0999 V2000\n -3.8423 2.4363 0.3522 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7852 1.3251 -0.2878 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.2904 1.8017 0.1009 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8047 0.5949 1.0054 C ... |
CHEMBL257661::en1_A1:S;A2:R;A11:R | CHEMBL257661 | 1 | 1 | 25,031 | [
"\n RDKit 3D\n\n 38 40 0 0 0 0 0 0 0 0999 V2000\n -2.2130 -1.5761 1.6240 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9648 -0.8440 1.3792 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.4941 0.7105 0.8749 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.2732 1.7059 0.8662 C ... |
CHEMBL254328::en0_A1:R;A4:S;A10:R;A11:S;A14:S;A25:R | CHEMBL254328 | 0 | 1 | 25,032 | [
"\n RDKit 3D\n\n 57 61 0 0 0 0 0 0 0 0999 V2000\n -2.6393 0.2181 -2.3456 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5823 -0.3079 -0.7391 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.3339 -1.4063 -0.5315 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0122 -1.4289 0.7852 C ... |
CHEMBL2303619::en1_A2:S;A3:S;A6:S;A8:R;A10:S;A27:S;A29:R;A31:S;A33:S;A35:S;A37:S;A39:S;A42:R;A47:R;A50:S;A52:S;A55:R;A57:S;A60:R;A61:S;A66:S;A68:R;A73:R;A75:S;A81:S | CHEMBL2303619 | 1 | 7 | 25,033 | [
"\n RDKit 3D\n\n165172 0 0 0 0 0 0 0 0999 V2000\n 14.9448 3.8150 -0.4160 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.2329 2.5285 -0.7157 O 0 0 0 0 0 0 0 0 0 0 0 0\n 14.9349 1.5066 -0.7396 C 0 0 1 0 0 0 0 0 0 0 0 0\n 15.0936 0.8123 0.6490 C ... |
CHEMBL253582::en4_A2:S;A4:R;A8:R;A10:R;A13:R;A15:S;A17:S;A19:R;A21:S | CHEMBL253582 | 4 | 1 | 25,040 | [
"\n RDKit 3D\n\n 45 46 0 0 0 0 0 0 0 0999 V2000\n -2.9051 2.2011 1.6249 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1460 1.3487 0.5380 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3075 0.0445 0.7251 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.0798 -0.6189 1.3081 O ... |
CHEMBL257661::en3_A1:S;A2:S;A11:S | CHEMBL257661 | 3 | 1 | 25,041 | [
"\n RDKit 3D\n\n 38 40 0 0 0 0 0 0 0 0999 V2000\n 0.0918 1.3430 2.0175 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7826 0.8269 0.9799 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.4329 -0.3133 1.1636 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.3730 -1.5249 0.8689 C ... |
CHEMBL25856::en0_A8:R;A17:R | CHEMBL25856 | 0 | 1 | 25,042 | [
"\n RDKit 3D\n\n 37 40 0 0 0 0 0 0 0 0999 V2000\n 4.6068 1.5806 -0.1254 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4395 0.8403 -0.1957 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8586 0.2462 0.7351 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6745 -0.2988 0.5025 C ... |
CHEMBL252059::en1_A5:R;A7:R;A11:S;A13:S;A26:R;A29:R;A32:S;A35:S;A38:S;A41:S;A44:R | CHEMBL252059 | 1 | 1 | 25,043 | [
"\n RDKit 3D\n\n104104 0 0 0 0 0 0 0 0999 V2000\n 7.8612 0.4678 4.3459 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8748 1.4485 3.4861 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2398 1.3281 2.1508 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8254 1.0021 2.2762 C ... |
CHEMBL25856::en1_A8:S;A17:R | CHEMBL25856 | 1 | 1 | 25,044 | [
"\n RDKit 3D\n\n 37 40 0 0 0 0 0 0 0 0999 V2000\n 4.7741 0.8797 -0.7299 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5536 0.4020 -0.2994 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2630 -0.6328 0.1929 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0431 -0.9738 0.5383 C ... |
CHEMBL258501::en1_A1:S;A15:S;A19:S | CHEMBL258501 | 1 | 5 | 25,045 | [
"\n RDKit 3D\n\n 43 44 0 0 0 0 0 0 0 0999 V2000\n 1.0155 -2.4737 -1.6666 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6709 -1.6227 -0.5430 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.8465 0.0182 -1.1209 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3142 0.3618 -1.1641 N ... |
CHEMBL253582::en2_A2:S;A4:S;A8:S;A10:R;A13:R;A15:S;A17:S;A19:R;A21:S | CHEMBL253582 | 2 | 1 | 25,050 | [
"\n RDKit 3D\n\n 45 46 0 0 0 0 0 0 0 0999 V2000\n -5.5265 0.5069 -1.6396 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7310 -0.7010 -0.8559 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2062 -0.1547 -0.7312 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.6005 -0.9450 0.3490 O ... |
CHEMBL256563::en1_A1:R | CHEMBL256563 | 1 | 6 | 25,051 | [
"\n RDKit 3D\n\n 45 46 0 0 0 0 0 0 0 0999 V2000\n -0.4725 2.3176 0.3915 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6161 0.6198 0.2678 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.2631 0.2885 1.4262 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6834 -0.1798 2.3530 N ... |
CHEMBL254328::en3_A1:S;A4:R;A10:R;A11:S;A14:S;A25:R | CHEMBL254328 | 3 | 1 | 25,057 | [
"\n RDKit 3D\n\n 57 61 0 0 0 0 0 0 0 0999 V2000\n 2.8459 1.5561 0.5913 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4100 0.1606 -0.1218 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.8420 0.5571 -1.5956 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4384 0.6736 -1.7930 C ... |
CHEMBL254328::en1_A1:S;A4:S;A10:R;A11:S;A14:S;A25:R | CHEMBL254328 | 1 | 1 | 25,058 | [
"\n RDKit 3D\n\n 57 61 0 0 0 0 0 0 0 0999 V2000\n 1.8723 -0.6919 -2.3872 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0247 -0.4645 -0.8060 C 0 0 1 0 0 0 0 0 0 0 0 0\n 3.0573 -1.1383 -0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5956 -0.9513 -0.4558 C ... |
CHEMBL257661::en2_A1:R;A2:R;A11:R | CHEMBL257661 | 2 | 1 | 25,059 | [
"\n RDKit 3D\n\n 38 40 0 0 0 0 0 0 0 0999 V2000\n -1.2463 -2.1195 1.2328 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3843 -1.3469 0.1788 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.7971 0.2499 0.6707 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.6290 0.8094 1.5787 C ... |
CHEMBL258501::en0_A1:R;A15:S;A19:S | CHEMBL258501 | 0 | 3 | 25,060 | [
"\n RDKit 3D\n\n 43 44 0 0 0 0 0 0 0 0999 V2000\n -1.5666 2.7807 -0.9875 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7612 1.2730 -0.5789 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.2411 0.3267 -1.4701 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5166 -0.0578 -1.1758 N ... |
CHEMBL253363::en0_A3:R;A6:R;A7:S;A12:R;A16:R;A18:R;A21:S | CHEMBL253363 | 0 | 1 | 25,063 | [
"\n RDKit 3D\n\n 55 58 0 0 0 0 0 0 0 0999 V2000\n -5.8976 0.1995 -1.5563 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5241 -0.7605 -1.2312 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1728 -1.4594 -1.9512 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6114 -0.1378 -0.0323 C ... |
CHEMBL258501::en3_A1:S;A15:R;A19:S | CHEMBL258501 | 3 | 4 | 25,064 | [
"\n RDKit 3D\n\n 43 44 0 0 0 0 0 0 0 0999 V2000\n 0.0832 1.2786 0.3653 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3871 -0.2928 0.1141 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.2863 -0.0039 -1.1180 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5252 0.3839 -0.7701 N ... |
CHEMBL258501::en2_A1:R;A15:R;A19:S | CHEMBL258501 | 2 | 5 | 25,068 | [
"\n RDKit 3D\n\n 43 44 0 0 0 0 0 0 0 0999 V2000\n 1.4074 -0.6780 1.1367 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0567 -0.4691 -0.1622 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.9718 0.8832 -0.7155 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4106 0.4153 -0.8946 N ... |
CHEMBL254328::en4_A1:R;A4:S;A10:S;A11:S;A14:S;A25:R | CHEMBL254328 | 4 | 1 | 25,073 | [
"\n RDKit 3D\n\n 57 61 0 0 0 0 0 0 0 0999 V2000\n -3.2154 -1.4611 -1.1850 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7279 -0.7956 0.1305 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.3625 -1.1703 1.3829 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5341 -0.1187 2.4145 C ... |
CHEMBL260402::en0_A9:R | CHEMBL260402 | 0 | 2 | 25,074 | [
"\n RDKit 3D\n\n 31 32 0 0 0 0 0 0 0 0999 V2000\n -1.5403 1.8853 1.6181 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2659 0.5955 0.8354 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9288 0.8748 -0.3238 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6107 1.7368 -0.5764 O ... |
CHEMBL260402::en1_A9:S | CHEMBL260402 | 1 | 2 | 25,076 | [
"\n RDKit 3D\n\n 31 32 0 0 0 0 0 0 0 0999 V2000\n -4.4136 1.1835 1.6154 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6766 0.3975 0.6016 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3781 0.2075 0.7698 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6968 0.2587 1.8190 O ... |
CHEMBL256563::en0_A1:S | CHEMBL256563 | 0 | 8 | 25,078 | [
"\n RDKit 3D\n\n 45 46 0 0 0 0 0 0 0 0999 V2000\n -0.9223 -2.9542 0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7014 -1.6318 0.2142 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.2834 -0.8299 1.3983 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6396 -0.4715 2.3716 N ... |
CHEMBL259254::en1_A3:S;A7:R;A9:S;A12:R | CHEMBL259254 | 1 | 1 | 25,086 | [
"\n RDKit 3D\n\n 36 38 0 0 0 0 0 0 0 0999 V2000\n -1.2422 2.4031 -1.9065 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6688 1.0188 -1.0494 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8578 0.3794 -0.3784 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7294 0.3703 -0.4158 C ... |
CHEMBL259254::en0_A3:R;A7:R;A9:S;A12:R | CHEMBL259254 | 0 | 1 | 25,087 | [
"\n RDKit 3D\n\n 36 38 0 0 0 0 0 0 0 0999 V2000\n -1.1171 3.0508 0.2782 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5937 1.4800 0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8607 0.5596 0.3212 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6983 0.5420 0.6609 C ... |
CHEMBL259254::en2_A3:R;A7:S;A9:S;A12:R | CHEMBL259254 | 2 | 1 | 25,088 | [
"\n RDKit 3D\n\n 36 38 0 0 0 0 0 0 0 0999 V2000\n -0.8667 2.7387 1.4013 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3441 1.4058 0.7093 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7386 0.4213 0.5266 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7013 0.0413 1.1208 C ... |
CHEMBL251634::en4_A1:R;A3:R;A4:R;A6:S;A14:R;A16:R;A17:R;A20:S;A22:R | CHEMBL251634 | 4 | 1 | 25,089 | [
"\n RDKit 3D\n\n 56 59 0 0 0 0 0 0 0 0999 V2000\n -3.2184 -0.3184 -2.6003 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6824 0.5511 -1.5021 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.1358 0.9999 -1.5622 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5688 1.1103 -0.1180 C ... |
CHEMBL259254::en4_A3:R;A7:R;A9:R;A12:R | CHEMBL259254 | 4 | 1 | 25,090 | [
"\n RDKit 3D\n\n 36 38 0 0 0 0 0 0 0 0999 V2000\n -1.3113 2.7515 -0.9945 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6872 1.2818 -0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8459 0.5814 0.2951 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7371 0.6083 0.3135 C ... |
CHEMBL259254::en3_A3:S;A7:S;A9:S;A12:R | CHEMBL259254 | 3 | 1 | 25,091 | [
"\n RDKit 3D\n\n 36 38 0 0 0 0 0 0 0 0999 V2000\n -1.7479 2.8360 0.3922 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9362 1.1986 0.1955 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9695 0.5037 -0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5629 0.7770 -0.3552 C ... |
CHEMBL259898::en1_A1:S;A4:S;A14:R;A15:S;A18:S;A24:R | CHEMBL259898 | 1 | 1 | 25,092 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n 0.4941 -1.3723 -1.4341 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6633 -0.7374 -0.0350 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.4607 -1.3371 1.0108 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9613 -1.7461 0.5542 C ... |
CHEMBL258501::en4_A1:R;A15:S;A19:R | CHEMBL258501 | 4 | 5 | 25,093 | [
"\n RDKit 3D\n\n 43 44 0 0 0 0 0 0 0 0999 V2000\n 0.4454 1.1401 -3.2182 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3720 0.7141 -1.9071 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.8201 1.1563 -2.2674 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5585 0.8395 -1.1311 N ... |
CHEMBL252059::en0_A5:R;A7:S;A11:R;A13:S;A26:R;A29:S;A32:R;A35:S;A38:R;A41:S;A44:R | CHEMBL252059 | 0 | 1 | 25,098 | [
"\n RDKit 3D\n\n104104 0 0 0 0 0 0 0 0999 V2000\n 10.2099 -1.8873 -0.8179 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7859 -1.9262 -0.8247 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2284 -0.8604 0.2673 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7872 -0.7838 0.2089 C ... |
CHEMBL259548::en4_A1:R;A9:R;A11:S;A14:R;A16:R;A19:S;A22:R | CHEMBL259548 | 4 | 1 | 25,099 | [
"\n RDKit 3D\n\n 55 58 0 0 0 0 0 0 0 0999 V2000\n 0.2334 1.9057 -1.8503 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5005 1.8222 -0.2353 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.0306 2.1496 0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8421 0.8295 -0.1925 C ... |
CHEMBL258734::en0_A8:R;A16:S;A18:S;A31:S;A33:S | CHEMBL258734 | 0 | 3 | 25,100 | [
"\n RDKit 3D\n\n 97102 0 0 0 0 0 0 0 0999 V2000\n -5.3841 -1.2360 -2.0845 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2375 -2.1518 -0.6339 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9486 -1.1292 0.4283 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6921 -3.3870 -0.7468 C ... |
CHEMBL258918::en4_A1:R;A6:S;A9:R;A10:S;A13:S;A15:R;A19:S;A20:R | CHEMBL258918 | 4 | 1 | 25,103 | [
"\n RDKit 3D\n\n 54 57 0 0 0 0 0 0 0 0999 V2000\n -2.0643 -1.0921 -1.8498 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5404 -1.3598 -0.3241 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.9863 -0.8062 -0.3105 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2317 0.6111 -0.4646 C ... |
CHEMBL259898::en0_A1:R;A4:S;A14:R;A15:S;A18:S;A24:R | CHEMBL259898 | 0 | 1 | 25,104 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n 0.6048 1.6724 -1.7113 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7798 0.4024 -0.5091 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.7786 1.0807 0.5952 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3187 1.1298 0.1460 C ... |
CHEMBL252059::en4_A5:S;A7:S;A11:S;A13:R;A26:S;A29:R;A32:R;A35:R;A38:S;A41:R;A44:S | CHEMBL252059 | 4 | 1 | 25,105 | [
"\n RDKit 3D\n\n104104 0 0 0 0 0 0 0 0999 V2000\n 8.8322 -2.8863 0.5002 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4315 -1.6442 0.6878 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9399 -1.3442 0.5064 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5388 0.0665 0.5185 C ... |
CHEMBL258918::en0_A1:R;A6:S;A9:S;A10:S;A13:S;A15:R;A19:S;A20:R | CHEMBL258918 | 0 | 1 | 25,106 | [
"\n RDKit 3D\n\n 54 57 0 0 0 0 0 0 0 0999 V2000\n -1.9558 1.9838 0.6089 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4801 0.8825 -0.3601 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.8118 0.6377 0.2455 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2575 -0.7031 -0.2745 C ... |
CHEMBL252059::en2_A5:S;A7:S;A11:R;A13:R;A26:S;A29:S;A32:R;A35:S;A38:S;A41:S;A44:R | CHEMBL252059 | 2 | 1 | 25,107 | [
"\n RDKit 3D\n\n104104 0 0 0 0 0 0 0 0999 V2000\n 7.2986 0.1418 2.5305 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1112 0.5466 2.0552 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3781 1.3320 0.6235 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5922 0.2083 -0.4602 C ... |
CHEMBL259898::en2_A1:R;A4:R;A14:R;A15:S;A18:S;A24:R | CHEMBL259898 | 2 | 1 | 25,108 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n 1.0951 1.3085 1.9142 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9525 0.0746 0.9085 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.7368 -1.0131 1.2702 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5328 -1.6569 0.0611 C ... |
CHEMBL259548::en0_A1:R;A9:R;A11:R;A14:R;A16:R;A19:S;A22:R | CHEMBL259548 | 0 | 1 | 25,109 | [
"\n RDKit 3D\n\n 55 58 0 0 0 0 0 0 0 0999 V2000\n 0.2696 1.8417 -1.6983 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4706 1.7209 -0.0762 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.9837 2.0985 0.2743 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8233 0.8088 -0.0310 C ... |
CHEMBL259548::en2_A1:R;A9:S;A11:R;A14:R;A16:R;A19:S;A22:R | CHEMBL259548 | 2 | 1 | 25,110 | [
"\n RDKit 3D\n\n 55 58 0 0 0 0 0 0 0 0999 V2000\n 0.0105 2.2140 -1.5502 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5567 1.7324 -0.0188 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.1275 1.9900 0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8963 0.6559 0.3976 C ... |
CHEMBL259548::en1_A1:S;A9:R;A11:R;A14:R;A16:R;A19:S;A22:R | CHEMBL259548 | 1 | 1 | 25,111 | [
"\n RDKit 3D\n\n 55 58 0 0 0 0 0 0 0 0999 V2000\n 0.1529 -1.2391 2.7687 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6630 -0.5695 1.6887 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.2261 -0.3166 1.6382 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8522 0.4899 0.5299 C ... |
CHEMBL259548::en3_A1:S;A9:S;A11:R;A14:R;A16:R;A19:S;A22:R | CHEMBL259548 | 3 | 1 | 25,112 | [
"\n RDKit 3D\n\n 55 58 0 0 0 0 0 0 0 0999 V2000\n -1.7555 -1.2266 -2.8865 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9333 -0.2846 -2.0707 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.9097 1.0382 -1.7121 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6594 0.4952 -0.5890 C ... |
CHEMBL259898::en3_A1:S;A4:R;A14:R;A15:S;A18:S;A24:R | CHEMBL259898 | 3 | 1 | 25,113 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n 1.0098 0.1994 -2.4614 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8367 -0.3353 -0.8794 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.5189 -1.4661 -0.5174 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1307 -1.4597 -0.5392 C ... |
CHEMBL262344::en0_A2:R | CHEMBL262344 | 0 | 2 | 25,114 | [
"\n RDKit 3D\n\n 43 43 0 0 0 0 0 0 0 0999 V2000\n -0.1643 -3.3634 1.3829 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0840 -2.2490 1.3467 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2005 -1.2568 0.0548 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.3095 -2.1946 -1.1522 C ... |
CHEMBL258918::en1_A1:S;A6:S;A9:S;A10:S;A13:S;A15:R;A19:S;A20:R | CHEMBL258918 | 1 | 1 | 25,116 | [
"\n RDKit 3D\n\n 54 57 0 0 0 0 0 0 0 0999 V2000\n 1.9086 1.8978 -1.4847 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1793 0.3703 -0.6414 C 0 0 1 0 0 0 0 0 0 0 0 0\n 3.7340 0.2954 -0.6843 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3059 -0.9031 0.1363 C ... |
CHEMBL259898::en4_A1:R;A4:S;A14:S;A15:S;A18:S;A24:R | CHEMBL259898 | 4 | 1 | 25,117 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n 0.8986 -0.9348 1.1399 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8371 -0.8671 -0.2634 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.5184 -1.8078 -1.0450 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0821 -2.0484 -0.7108 C ... |
CHEMBL258734::en3_A8:S;A16:R;A18:S;A31:S;A33:S | CHEMBL258734 | 3 | 2 | 25,118 | [
"\n RDKit 3D\n\n 97102 0 0 0 0 0 0 0 0999 V2000\n -2.6197 -2.9509 6.0524 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5187 -3.4026 5.0402 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0625 -3.0172 5.5578 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6072 -4.6149 4.4321 C ... |
CHEMBL258918::en3_A1:S;A6:R;A9:S;A10:S;A13:S;A15:R;A19:S;A20:R | CHEMBL258918 | 3 | 1 | 25,120 | [
"\n RDKit 3D\n\n 54 57 0 0 0 0 0 0 0 0999 V2000\n 2.5614 1.1961 2.4859 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4260 1.0103 1.0775 C 0 0 1 0 0 0 0 0 0 0 0 0\n 3.7587 1.5418 0.3371 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5022 0.2930 -0.2519 C ... |
CHEMBL262344::en1_A2:S | CHEMBL262344 | 1 | 1 | 25,121 | [
"\n RDKit 3D\n\n 43 43 0 0 0 0 0 0 0 0999 V2000\n 0.4090 -4.0070 0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3429 -2.9355 0.5694 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3176 -1.5324 -0.3738 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.5826 -1.9860 -1.8209 C ... |
CHEMBL260538::en2_A4:R;A10:S;A11:S;A22:S;A33:S | CHEMBL260538 | 2 | 1 | 25,122 | [
"\n RDKit 3D\n\n 72 76 0 0 0 0 0 0 0 0999 V2000\n -3.6899 -1.9650 -3.1861 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9171 -2.2976 -1.6183 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7632 -2.7668 -1.1602 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9784 -1.3792 -0.8869 O ... |
CHEMBL252059::en3_A5:R;A7:S;A11:S;A13:R;A26:S;A29:R;A32:S;A35:S;A38:S;A41:S;A44:R | CHEMBL252059 | 3 | 1 | 25,123 | [
"\n RDKit 3D\n\n104104 0 0 0 0 0 0 0 0999 V2000\n 8.4132 1.3571 0.9049 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3787 1.6075 -0.4432 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4356 0.9987 -1.2675 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0638 1.2466 -0.8975 C ... |
CHEMBL262344::en3_A2:S | CHEMBL262344 | 3 | 2 | 25,124 | [
"\n RDKit 3D\n\n 43 43 0 0 0 0 0 0 0 0999 V2000\n 1.0278 1.9272 -0.8173 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7235 0.7003 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0324 -0.3157 -0.4771 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.0128 -0.3816 -2.0251 C ... |
CHEMBL262344::en2_A2:R | CHEMBL262344 | 2 | 3 | 25,126 | [
"\n RDKit 3D\n\n 43 43 0 0 0 0 0 0 0 0999 V2000\n -1.5603 1.6794 -1.3209 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0546 0.2988 -1.6242 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0908 -0.2737 -0.9832 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.0494 -1.8065 -1.3418 C ... |
CHEMBL258734::en2_A8:R;A16:R;A18:S;A31:S;A33:S | CHEMBL258734 | 2 | 3 | 25,129 | [
"\n RDKit 3D\n\n 97102 0 0 0 0 0 0 0 0999 V2000\n 1.2347 -4.7004 3.4390 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9953 -5.5751 2.2131 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2038 -6.2083 1.7333 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1534 -6.2489 2.3182 C ... |
CHEMBL261932::en1_A3:R | CHEMBL261932 | 1 | 3 | 25,132 | [
"\n RDKit 3D\n\n 47 49 0 0 0 0 0 0 0 0999 V2000\n 0.7812 0.3115 2.0784 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3046 -0.7527 1.5514 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0088 -1.8696 1.2853 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5970 -1.8154 1.5767 C ... |
CHEMBL258734::en1_A8:S;A16:S;A18:S;A31:S;A33:S | CHEMBL258734 | 1 | 4 | 25,135 | [
"\n RDKit 3D\n\n 97102 0 0 0 0 0 0 0 0999 V2000\n -5.7306 -4.3088 1.7492 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0699 -3.1986 2.3992 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1821 -3.2337 3.6328 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0804 -2.0322 2.7084 C ... |
CHEMBL260538::en3_A4:S;A10:S;A11:S;A22:S;A33:S | CHEMBL260538 | 3 | 1 | 25,139 | [
"\n RDKit 3D\n\n 72 76 0 0 0 0 0 0 0 0999 V2000\n -5.5093 3.8260 -1.4660 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5739 3.2768 -0.1665 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5596 4.0729 0.8813 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6852 2.4019 -0.4477 O ... |
CHEMBL260538::en4_A4:R;A10:R;A11:R;A22:S;A33:S | CHEMBL260538 | 4 | 1 | 25,140 | [
"\n RDKit 3D\n\n 72 76 0 0 0 0 0 0 0 0999 V2000\n -1.9843 -0.6339 -3.6689 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0644 -1.8743 -2.4891 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5543 -2.7612 -2.5264 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7357 -1.2554 -1.5211 O ... |
CHEMBL261932::en0_A3:S | CHEMBL261932 | 0 | 5 | 25,141 | [
"\n RDKit 3D\n\n 47 49 0 0 0 0 0 0 0 0999 V2000\n -0.5213 -1.1129 -2.2313 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0858 -0.9776 -1.0172 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0407 -0.6323 0.1279 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4110 -0.9162 -0.3026 C ... |
CHEMBL260538::en0_A4:R;A10:R;A11:S;A22:S;A33:S | CHEMBL260538 | 0 | 1 | 25,146 | [
"\n RDKit 3D\n\n 72 76 0 0 0 0 0 0 0 0999 V2000\n -2.8379 -4.0485 -1.8439 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9990 -3.2945 -0.5977 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0307 -3.4095 0.5517 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9561 -1.8563 -1.0543 O ... |
CHEMBL263881::en2_A7:R;A20:R | CHEMBL263881 | 2 | 2 | 25,147 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n -3.1415 2.6123 -0.5888 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3262 1.1225 0.2895 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2869 0.1710 -0.5673 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3406 -0.0181 -1.4566 C ... |
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