smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
N#CCOc1cccc(NC(=O)[C@@H]2CCC[C@@H](C(N)=O)C2)c1 | 786,782,958 | [N][#C][C][O][C][=C][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][C][C@@H1][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][=Branch2][=C][Ring2][Ring1][C] |
COc1ccc(OC(C)(C)C(=O)N2C[C@@H](C)Cn3nccc32)cc1 | 893,880,374 | [C][O][C][=C][C][=C][Branch2][Ring1][=N][O][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][C][N][N][=C][C][=C][Ring1][Branch1][Ring1][#Branch2][C][=C][Ring2][Ring1][=Branch1] |
COc1cc(-c2cc(C(=O)N(C)[C@H]3CCCC[C@H]3C)c3ccccc3n2)cc(OC)c1OC | 27,266,173 | [C][O][C][=C][C][Branch2][Ring2][Ring2][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring2][Ring1][Branch1][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=N][O][C] |
C[C@@H](CN)C[C@@H](C)OCc1ccncc1 | 1,908,156,815 | [C][C@@H1][Branch1][Ring1][C][N][C][C@@H1][Branch1][C][C][O][C][C][=C][C][=N][C][=C][Ring1][=Branch1] |
CC[C@@H](CN)COc1ccc(F)cc1C(=O)O | 2,009,436,686 | [C][C][C@@H1][Branch1][Ring1][C][N][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O] |
COCc1nocc1C(=O)N1CCN(C(C)(C)CC(C)(C)C)CC1 | 456,727,397 | [C][O][C][C][=N][O][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][P][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=C] |
COC(=O)Nc1cccc(NC(=O)N2CCC[C@H]2c2ccccc2Br)c1C | 798,027,119 | [C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][=C][Ring2][Ring1][Branch1][C] |
C[C@H]1CN(C[C@H]2C[C@H](C)CC[C@@H]2O)CCN1C | 216,692,884 | [C][C@H1][C][N][Branch1][=C][C][C@H1][C][C@H1][Branch1][C][C][C][C][C@@H1][Ring1][#Branch1][O][C][C][N][Ring1][#C][C] |
COC(=O)[C@H](NCC1(SC)CCC1)C1CC1 | 227,934,619 | [C][O][C][=Branch1][C][=O][C@H1][Branch1][=N][N][C][C][Branch1][Ring1][S][C][C][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1] |
CC(C)(C)OC(=O)NCC1CC([C@@H](O)c2ccccc2C2CCC2)C1 | 1,916,770,527 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring1][Ring1][C@@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][Ring2][C][Ring1][S] |
CC[C@@H]1CN(S(=O)(=O)c2cccc(NC(=O)C(F)(F)F)c2)C[C@@H](C)S1(=O)=O | 1,655,266,219 | [C][C][C@@H1][C][N][Branch2][Ring1][#C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=N][C][C@@H1][Branch1][C][C][S][Ring2][Ring1][#Branch1][=Branch1][C][=O][=O] |
Cc1ccc(C)c(C(=O)N(C)[C@@H](C)CNC(=O)[C@@]2(C)CCCOC2)c1 | 1,424,272,533 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C@@][Branch1][C][C][C][C][C][O][C][Ring1][#Branch1][=C][Ring2][Ring1][Branch2] |
C[C@H]1C[C@H](NCc2ccc(B(O)O)o2)C[C@@H](C)O1 | 585,034,381 | [C][C@H1][C][C@H1][Branch1][P][N][C][C][=C][C][=C][Branch1][=Branch1][B][Branch1][C][O][O][O][Ring1][Branch2][C][C@@H1][Branch1][C][C][O][Ring1][P] |
CC1=CCCN(c2nnc([C@@H]3COCCN3C(=O)OC(C)(C)C)n2Cc2ccco2)C1 | 1,290,242,462 | [C][C][=C][C][C][N][Branch2][Ring2][=Branch2][C][=N][N][=C][Branch2][Ring1][=Branch1][C@@H1][C][O][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][N][Ring2][Ring1][C][C][C][=C][C][=C][O][Ring1][Branch1][C][Ring2][Ring1][=C] |
Cc1ncnc(C)c1CN1CC[C@H](C)[C@@H](N)[C@@H]1C | 2,067,295,389 | [C][C][=N][C][=N][C][Branch1][C][C][=C][Ring1][#Branch1][C][N][C][C][C@H1][Branch1][C][C][C@@H1][Branch1][C][N][C@@H1][Ring1][Branch2][C] |
COCCCNC[C@@H]1CCC[C@H]1NC(=O)CS(C)(=O)=O | 1,268,273,703 | [C][O][C][C][C][N][C][C@@H1][C][C][C][C@H1][Ring1][Branch1][N][C][=Branch1][C][=O][C][S][Branch1][C][C][=Branch1][C][=O][=O] |
CN1CCN(CCO[C@@H](CBr)c2ccc(F)cc2)CC1 | 2,296,325,541 | [C][N][C][C][N][Branch2][Ring1][Ring2][C][C][O][C@@H1][Branch1][Ring1][C][Br][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring1] |
CC(C)(C)C(=O)Cn1cc(C(=O)OCC(=O)CCN2C(=O)c3ccccc3C2=O)nn1 | 767,355,513 | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][C][N][C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][N][=N][Ring2][Ring1][Branch2] |
CN1C[C@@H]2[C@@H](CCC[C@@]2(O)CCCF)C1 | 1,913,279,947 | [C][N][C][C@@H1][C@@H1][Branch1][=C][C][C][C][C@@][Ring1][=Branch1][Branch1][C][O][C][C][C][F][C][Ring1][=C] |
CC(C)C[C@H](NC(=O)CC1CCN(C)CC1)C(=O)OC(C)(C)C | 362,881,720 | [C][C][Branch1][C][C][C][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
COC(=O)c1ccc(OCC(=O)Nc2ccccc2F)cc1 | 611,786 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][Ring2][Ring1][C] |
C[C@@H](NC(=O)CC1CC1)C1CCN(C(=O)CCc2ccccn2)CC1 | 1,383,343,311 | [C][C@@H1][Branch1][N][N][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring1][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][S] |
Cc1cc(F)ccc1CC(=O)[C@@H](O)[C@@H](C)NC(=O)OC(C)(C)C | 1,978,467,490 | [C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
O=c1ccc(Br)cn1C[C@H]1CCC2(CCCC2)CN1 | 694,576,810 | [O][=C][C][=C][C][Branch1][C][Br][=C][N][Ring1][#Branch1][C][C@H1][C][C][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][N][Ring1][#Branch2] |
CCN(CCO)C[C@H]1CN(C(=O)Cn2ccc(C)n2)C[C@H]1CO | 253,477,669 | [C][C][N][Branch1][Ring2][C][C][O][C][C@H1][C][N][Branch1][S][C][=Branch1][C][=O][C][N][C][=C][C][Branch1][C][C][=N][Ring1][=Branch1][C][C@H1][Ring1][=C][C][O] |
C[C@@]1(C(=O)NC2(CCO)CCC2)C[C@@H]1F | 1,928,548,810 | [C][C@@][Branch1][P][C][=Branch1][C][=O][N][C][Branch1][Ring2][C][C][O][C][C][C][Ring1][#Branch1][C][C@@H1][Ring1][=N][F] |
N=C(N)NCC(=O)Nc1cc([C@@H]2CCCCN2C(=O)c2ncccc2C(F)(F)F)[nH]n1 | 1,817,254,657 | [N][=C][Branch1][C][N][N][C][C][=Branch1][C][=O][N][C][C][=C][Branch2][Ring1][=N][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][NH1][N][=Ring2][Ring1][#Branch1] |
NCc1ncccc1N1CCN2CCCC[C@@H]2C1 | 129,653,367 | [N][C][C][=N][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][Ring1][#Branch2] |
Cn1ccnc1CN1CCN(C(=O)CSc2nnc(-c3ccc4ccccc4c3)o2)CC1 | 592,056,827 | [C][N][C][=C][N][=C][Ring1][Branch1][C][N][C][C][N][Branch2][Ring1][=C][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][Ring1][#C][C][C][Ring2][Ring1][=Branch2] |
CC[C@H](C)N1CC[C@@H](NC)[C@@]12C[C@H]1CC[C@H]2O1 | 2,215,190,964 | [C][C][C@H1][Branch1][C][C][N][C][C][C@@H1][Branch1][Ring1][N][C][C@@][Ring1][#Branch1][C][C@H1][C][C][C@H1][Ring1][=Branch1][O][Ring1][Branch1] |
CC1(C)[C@@H]2CN([C@]3(CN)[C@H]4[C@@H]5C[C@@H]6[C@H]([C@H]45)[C@@H]63)C[C@H]21 | 2,087,033,583 | [C][C][Branch1][C][C][C@@H1][C][N][Branch2][Ring1][#Branch1][C@][Branch1][Ring1][C][N][C@H1][C@@H1][C][C@@H1][C@H1][Branch1][=Branch1][C@H1][Ring1][=Branch1][Ring1][Branch1][C@@H1][Ring1][Ring2][Ring1][#Branch2][C][C@H1][Ring1][#C][Ring1][P] |
O=C(/C=C/c1ccc2c(c1)OCO2)NCc1cnn(-c2ccccc2)c1 | 11,559,466 | [O][=C][Branch2][Ring1][C][/C][=C][/C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O] |
CCOC1CCN(c2cccnc2CCN)CC1 | 2,029,333,361 | [C][C][O][C][C][C][N][Branch1][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][N][C][C][Ring1][#C] |
CC(C)O[C@H]1CCC[C@@H]1N(C)C1CC(O)C1 | 1,903,405,453 | [C][C][Branch1][C][C][O][C@H1][C][C][C][C@@H1][Ring1][Branch1][N][Branch1][C][C][C][C][C][Branch1][C][O][C][Ring1][Branch1] |
CCCc1nsc(Sc2nnc(Nc3ccc(C)cc3)s2)n1 | 1,654,887,651 | [C][C][C][C][=N][S][C][Branch2][Ring1][#Branch1][S][C][=N][N][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][S][Ring1][=N][=N][Ring2][Ring1][Ring1] |
Cc1noc(C)c1CO[C@H]1CCN(c2c(Br)cccc2S(C)(=O)=O)C1 | 557,639,874 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][O][C@H1][C][C][N][Branch2][Ring1][Ring2][C][=C][Branch1][C][Br][C][=C][C][=C][Ring1][#Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][S] |
C[C@@H](CNCc1ccc(Cl)cc1)N(C)C(=O)[C@H](C)n1cccn1 | 1,367,343,617 | [C][C@@H1][Branch1][#C][C][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=C][C][=N][Ring1][Branch1] |
Cn1ncc(C(=O)NC/C=C/CNC(=O)C[C@@H]2CCOC2)n1 | 1,357,685,997 | [C][N][N][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][/C][=C][/C][N][C][=Branch1][C][=O][C][C@@H1][C][C][O][C][Ring1][Branch1][=N][Ring2][Ring1][Branch1] |
CCCNC[C@@H](C)NC(=O)c1ccccc1O | 1,732,946,539 | [C][C][C][N][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O] |
CCCc1ccc(S(=O)(=O)NC[C@]2(OC(C)C)CCOC2)cc1 | 921,462,582 | [C][C][C][C][=C][C][=C][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C@][Branch1][#Branch1][O][C][Branch1][C][C][C][C][C][O][C][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring2] |
CC(C)CSCCCN[C@@H](c1cnn(C)c1)C1(CO)CCC1 | 590,598,604 | [C][C][Branch1][C][C][C][S][C][C][C][N][C@@H1][Branch1][O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][Branch1][Ring1][C][O][C][C][C][Ring1][=Branch1] |
COc1cccc2c(C(=O)N(C)CCNCC3CC(C)(C)C3)n[nH]c12 | 1,691,334,519 | [C][O][C][=C][C][=C][C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][C][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch1][=N][NH1][C][Ring2][Ring1][#Branch1][=Ring2][Ring1][Ring1] |
O=C(NNc1ccc(F)c(Cl)c1)c1cccc2nc(CO)[nH]c12 | 1,643,115,987 | [O][=C][Branch1][P][N][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=C][C][=C][C][N][=C][Branch1][Ring1][C][O][NH1][C][Ring1][O][=Ring1][#Branch1] |
CC/C=C(/C)C(=O)N1C[C@H]2CC[C@H]1[C@H](CNC(=O)c1cccnc1)C2 | 1,489,161,660 | [C][C][/C][=C][Branch1][C][/C][C][=Branch1][C][=O][N][C][C@H1][C][C][C@H1][Ring1][=Branch1][C@H1][Branch1][#C][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][S] |
CN1CC(CN2CCC[C@](C)(F)C2)C1 | 1,897,129,386 | [C][N][C][C][Branch1][S][C][N][C][C][C][C@][Branch1][C][C][Branch1][C][F][C][Ring1][Branch2][C][Ring1][=N] |
COC(=O)[C@]1(OC)CCN(C(=O)c2nc(C)c(C)[nH]c2=O)C1 | 1,773,914,450 | [C][O][C][=Branch1][C][=O][C@][Branch1][Ring1][O][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=N][C][Branch1][C][C][=C][Branch1][C][C][NH1][C][Ring1][Branch2][=O][C][Ring2][Ring1][C] |
CC(C)(C)OC(=O)N[C@@](C)(C(=O)O)C1(c2cnc(Cl)cn2)CC1 | 1,952,278,397 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C@@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][N][C][=C][N][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][C][C][Ring1][#Branch2] |
Cc1nc(C2CC2)oc1C(=O)N1CC([C@H](C)NC(=O)CC2(C)CC2)C1 | 1,411,965,990 | [C][C][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][O][C][=Ring1][Branch2][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][Ring1][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][C][C][Ring1][Ring2][C][Ring1][=C] |
COc1ccc(N2CCN(C(=O)c3ccc(C)c(S(C)(=O)=O)c3)CC2)cc1 | 44,281,792 | [C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][N][C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][O][C][C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch2] |
CNC[C@@H]1CN([C@@H]2COCC2(C)C)C[C@H]1C | 1,980,620,527 | [C][N][C][C@@H1][C][N][Branch1][N][C@@H1][C][O][C][C][Ring1][Branch1][Branch1][C][C][C][C][C@H1][Ring1][N][C] |
CCC[C@H](OCC)C(=O)N1CCCC[C@@H]1CN(C)C(=O)C=C(C)C | 1,340,240,216 | [C][C][C][C@H1][Branch1][Ring2][O][C][C][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][Branch1][C][C][C] |
CCN(C[C@@H]1CCN(C(=O)c2ccc(-c3ccc(F)cc3C)c(F)c2)C1)CC(F)(F)F | 477,237,764 | [C][C][N][Branch2][Ring2][#Branch2][C][C@@H1][C][C][N][Branch2][Ring1][=C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Branch1][C][F][=C][Ring1][#C][C][Ring2][Ring1][=Branch1][C][C][Branch1][C][F][Branch1][C][F][F] |
Cc1ccc(CN(C)C(=O)C2(N)CCC2)nc1C | 2,319,856,973 | [C][C][=C][C][=C][Branch2][Ring1][Ring1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][C][N][C][C][C][Ring1][Branch1][N][=C][Ring1][S][C] |
CC[C@@H](CO)NC(=O)Cc1ccc(NC(=O)c2cc(-c3ccc(C=O)o3)ccc2O)cc1 | 1,545,635,163 | [C][C][C@@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=C][C][Branch1][N][C][=C][C][=C][Branch1][Ring1][C][=O][O][Ring1][#Branch1][=C][C][=C][Ring1][=N][O][C][=C][Ring2][Ring1][#Branch1] |
C=CCC1(C(=O)N2C[C@H](O)[C@H](CNC(=O)c3ccncn3)C2)CCC1 | 1,081,679,340 | [C][=C][C][C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C@H1][Branch1][#C][C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=N][Ring1][=Branch1][C][Ring1][S][C][C][C][Ring2][Ring1][=Branch1] |
C[C@H](CC#N)N(C)S(=O)(=O)N1CCC(N2CCCNC2=O)CC1 | 337,788,579 | [C][C@H1][Branch1][Ring2][C][C][#N][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][N][C][C][C][N][C][Ring1][=Branch1][=O][C][C][Ring1][=N] |
C#CCNC[C@@H]1CN(C(=O)c2cc(-n3cccn3)ccn2)C[C@H]1C | 1,106,655,341 | [C][#C][C][N][C][C@@H1][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=C][C][=N][Ring1][O][C][C@H1][Ring2][Ring1][C][C] |
N=c1ccnc(NC2([C@H]3CCCO3)CC2)[nH]1 | 1,935,682,674 | [N][=C][C][=C][N][=C][Branch1][S][N][C][Branch1][Branch2][C@H1][C][C][C][O][Ring1][Branch1][C][C][Ring1][Branch2][NH1][Ring1][#C] |
Cc1cccn2c([C@H]3C[C@@H]3C(=O)O)cnc12 | 217,993,356 | [C][C][=C][C][=C][N][C][Branch1][O][C@H1][C][C@@H1][Ring1][Ring1][C][=Branch1][C][=O][O][=C][N][=C][Ring1][#C][Ring1][O] |
C[C@H](C(=O)N[C@@](C)(CNCc1nnsc1Cl)C1CC1)C1CC1 | 1,400,977,126 | [C][C@H1][Branch2][Ring1][N][C][=Branch1][C][=O][N][C@@][Branch1][C][C][Branch1][N][C][N][C][C][N][=N][S][C][=Ring1][Branch1][Cl][C][C][C][Ring1][Ring1][C][C][C][Ring1][Ring1] |
C[C@]1(CC(=O)Nc2cc3ccc(Br)cc3nc2Cl)CCS(=O)(=O)N1 | 1,618,513,458 | [C][C@][Branch2][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][=C][Ring1][O][Cl][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring2][Ring1][#Branch1] |
CCN(CC[C@]1(O)CCNC1)C1CCCCC1 | 1,998,012,405 | [C][C][N][Branch1][=N][C][C][C@][Branch1][C][O][C][C][N][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1] |
CC(C)N(C)S(=O)(=O)c1ccc(NC(=O)Nc2ccn(CCS(C)(=O)=O)n2)cc1 | 747,097,848 | [C][C][Branch1][C][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][C][=C][N][Branch1][O][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][N][=Ring1][O][C][=C][Ring2][Ring1][Branch1] |
CCN1CC[C@](O)([C@@H](N)CC2(CC)CCC2)C1 | 1,943,720,735 | [C][C][N][C][C][C@][Branch1][C][O][Branch1][S][C@@H1][Branch1][C][N][C][C][Branch1][Ring1][C][C][C][C][C][Ring1][=Branch1][C][Ring1][#C] |
COc1cc(OC)c(C[C@@H](C)NC(=O)C2=CC[C@H](NC(=O)OC(C)(C)C)C2)c(OC)c1 | 1,129,006,138 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch2][Ring2][C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=N][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=N] |
Cc1onc(C(=O)N2CCO[C@]3(COCCN(C(=O)CNc4ccc(F)cc4)C3)C2)c1C | 1,831,975,862 | [C][C][O][N][=C][Branch2][Ring2][=C][C][=Branch1][C][=O][N][C][C][O][C@][Branch2][Ring1][=C][C][O][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring2][Ring1][C][C][Ring2][Ring1][#Branch1][C][=Ring2][Ring1][=C][C] |
C[C@@H]1C(=O)CC[C@H]1N1CCC(C(C)(C)O)CC1 | 2,009,199,229 | [C][C@@H1][C][=Branch1][C][=O][C][C][C@H1][Ring1][=Branch1][N][C][C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][O][C][C][Ring1][#Branch2] |
CC[C@H](CNC(=O)c1cc(C)nc2cc(C)nn12)NCCCC(C)C | 1,714,123,107 | [C][C][C@H1][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=N][C][=C][C][Branch1][C][C][=N][N][Ring1][O][Ring1][=Branch1][N][C][C][C][C][Branch1][C][C][C] |
C/C(=C\C(=O)Nc1ccc(Br)c2ncccc12)C(C)(C)C | 1,131,108,120 | [C][/C][=Branch2][Ring1][Branch2][=C][\C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=N][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C] |
CC[C@@H](Nc1cccnc1Cl)C(=O)N1CCN(C2CCC2)CC1 | 1,146,468,727 | [C][C][C@@H1][Branch1][O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][Cl][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][C][C][Ring1][#Branch2] |
CN(C)S(=O)(=O)c1ccccc1NC(=O)C(=O)N1CC[C@]2(C1)OCc1ccccc12 | 473,417,212 | [C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C@][Branch1][Ring2][C][Ring1][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] |
C[C@@H](N)c1nnc(CNC(=O)[C@@H](C2CC2)S(C)(=O)=O)s1 | 2,361,111,634 | [C][C@@H1][Branch1][C][N][C][=N][N][=C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C@@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][S][Branch1][C][C][=Branch1][C][=O][=O][S][Ring1][P] |
CC[C@H](C)c1cc(C(=O)N2CC[C@@](C)(NC(=O)CCCF)C2)on1 | 1,432,590,060 | [C][C][C@H1][Branch1][C][C][C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C@@][Branch1][C][C][Branch1][#Branch2][N][C][=Branch1][C][=O][C][C][C][F][C][Ring1][=N][O][N][=Ring2][Ring1][Ring2] |
CCO[C@H](C(=O)NC[C@]1(C)CCN(C(=O)C(C)(C)CC)C1)C(C)C | 1,417,383,005 | [C][C][O][C@H1][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][C@][Branch1][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N][C][Branch1][C][C][C] |
COCC(=O)N1CCO[C@@H]2CN(CC#Cc3ccc(F)cc3)C[C@@H]21 | 1,082,968,592 | [C][O][C][C][=Branch1][C][=O][N][C][C][O][C@@H1][C][N][Branch1][#C][C][C][#C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C@@H1][Ring1][#C][Ring2][Ring1][Ring1] |
Clc1ccc(Nc2cc(NCc3ccncc3)ncn2)cc1Cl | 243,417,163 | [Cl][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=C][C][Branch1][O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][C][=N][Ring1][=C][C][=C][Ring2][Ring1][Branch1][Cl] |
Cc1c(CS(C)(=O)=O)cccc1NC(=O)C(=O)N1CCN(c2ccccc2)C(=O)C1 | 462,965,867 | [C][C][=C][Branch1][#Branch2][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][C][=C][Ring1][O][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][=N] |
O[C@@]1(CNc2ccc(C3COC3)cc2)CCOC1 | 2,086,312,308 | [O][C@@][Branch2][Ring1][Ring1][C][N][C][=C][C][=C][Branch1][#Branch1][C][C][O][C][Ring1][Ring2][C][=C][Ring1][#Branch2][C][C][O][C][Ring1][P] |
CO[C@H](C)[C@](C)(CN)N1CCC[C@H]2CC[C@H]21 | 1,938,597,411 | [C][O][C@H1][Branch1][C][C][C@][Branch1][C][C][Branch1][Ring1][C][N][N][C][C][C][C@H1][C][C][C@H1][Ring1][Ring2][Ring1][Branch2] |
C[C@H]1CCNC[C@H]1N(CC1CC1)C1COC1 | 1,990,045,287 | [C][C@H1][C][C][N][C][C@H1][Ring1][=Branch1][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][C][O][C][Ring1][Ring2] |
CN(CCc1ccccc1)[C@@H]1CCN(C(=O)[C@H]2C[C@@]23CCN(C(=O)OC(C)(C)C)C3)C1 | 1,452,968,452 | [C][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][C][C][N][Branch2][Ring1][#C][C][=Branch1][C][=O][C@H1][C][C@@][Ring1][Ring1][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][N][C][Ring2][Ring1][Branch1] |
Cc1c(C(=O)O)[nH]ccc1=N[C@]12CCC[C@@H]1C2 | 2,250,770,801 | [C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][NH1][C][=C][C][Ring1][=Branch2][=N][C@][C][C][C][C@@H1][Ring1][Branch1][C][Ring1][=Branch1] |
CNCc1nnc(N(C)[C@H]2CC[C@H]2C2CC2)o1 | 2,017,024,369 | [C][N][C][C][=N][N][=C][Branch1][S][N][Branch1][C][C][C@H1][C][C][C@H1][Ring1][Ring2][C][C][C][Ring1][Ring1][O][Ring1][=C] |
C[C@H](CNC[C@H]1CO[C@H]2C[C@@H]1C2)CN(C)C | 2,210,732,948 | [C][C@H1][Branch1][#C][C][N][C][C@H1][C][O][C@H1][C][C@@H1][Ring1][=Branch1][C][Ring1][Ring2][C][N][Branch1][C][C][C] |
CCOC(=O)C[C@@H](NC(=O)c1cc(OC)c(S(N)(=O)=O)s1)c1ccc(F)cc1 | 446,958,779 | [C][C][O][C][=Branch1][C][=O][C][C@@H1][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][S][Ring1][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] |
CN(CC[C@H]1CCO1)CCN1CCCCC1 | 2,246,176,899 | [C][N][Branch1][=Branch2][C][C][C@H1][C][C][O][Ring1][Ring2][C][C][N][C][C][C][C][C][Ring1][=Branch1] |
CC[C@H](CCO)N1C(=O)[C@H]2C[C@]2(C(C)C)C1=O | 2,000,555,692 | [C][C][C@H1][Branch1][Ring2][C][C][O][N][C][=Branch1][C][=O][C@H1][C][C@][Ring1][Ring1][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring1][#Branch2][=O] |
Nc1ccc(=O)n(CC(Cl)=CCl)c1 | 2,242,572,253 | [N][C][C][=C][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][Branch1][C][Cl][=C][Cl][C][=Ring1][N] |
CCONS(=O)(=O)C[C@@H](C)c1ccccc1 | 128,617,029 | [C][C][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C@@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CC[C@H]1NC[C@H]1NCC[C@H]1OCCC1(C)C | 1,991,584,249 | [C][C][C@H1][N][C][C@H1][Ring1][Ring2][N][C][C][C@H1][O][C][C][C][Ring1][Branch1][Branch1][C][C][C] |
CC[C@]1(C)CCN(C[C@@H](O)C2(O)CCCC2)C1 | 929,829,778 | [C][C][C@][Branch1][C][C][C][C][N][Branch1][S][C][C@@H1][Branch1][C][O][C][Branch1][C][O][C][C][C][C][Ring1][=Branch1][C][Ring1][#C] |
CCOC(=O)C1=C(C)N=C(C)[C@H](C(=O)OCC)[C@@]1(C)c1ccccc1 | 169,723,399 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][=C][Branch1][C][C][C@H1][Branch1][Branch2][C][=Branch1][C][=O][O][C][C][C@@][Ring1][=N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CO[C@@H]1CC[C@@H]1COC(CN)(C1CC1)C1CC1 | 2,214,973,956 | [C][O][C@@H1][C][C][C@@H1][Ring1][Ring2][C][O][C][Branch1][Ring1][C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][C][Ring1][Ring1] |
Cc1ncnc(C(=O)CC[C@@H]2CCN2)c1C | 1,995,061,320 | [C][C][=N][C][=N][C][Branch1][=N][C][=Branch1][C][=O][C][C][C@@H1][C][C][N][Ring1][Ring2][=C][Ring1][=C][C] |
C#CCO[C@H](C)C(=O)OCC(=O)N(C)[C@@H](C)c1ccccc1 | 837,847,731 | [C][#C][C][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
Cc1nnc(CCCOC[C@H]2C[C@@H](N)C2)o1 | 713,837,868 | [C][C][=N][N][=C][Branch1][#C][C][C][C][O][C][C@H1][C][C@@H1][Branch1][C][N][C][Ring1][Branch1][O][Ring1][#C] |
C/C(=C\c1cccnc1)C(=O)N1CCOC[C@]2(C1)CN(C(=O)c1c(C)ccn1C)CCO2 | 1,838,822,131 | [C][/C][=Branch1][#Branch2][=C][\C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][O][C][C@][Branch1][Ring2][C][Ring1][#Branch1][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][N][Ring1][=Branch1][C][C][C][O][Ring1][S] |
C[C@]1(c2ccc(F)cc2F)OCC[C@H]1N | 1,927,866,276 | [C][C@][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][O][C][C][C@H1][Ring1][=N][N] |
COCCN(Cc1ccc(Br)s1)C(=O)CCNC(=O)c1ccc(F)cc1 | 427,748,203 | [C][O][C][C][N][Branch1][N][C][C][=C][C][=C][Branch1][C][Br][S][Ring1][=Branch1][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] |
CN1C[C@@H](C(=O)NC2(CNC(=O)[C@H]3CC3(F)F)CC2)NC1=O | 1,458,931,719 | [C][N][C][C@@H1][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][Branch1][S][C][N][C][=Branch1][C][=O][C@H1][C][C][Ring1][Ring1][Branch1][C][F][F][C][C][Ring1][N][N][C][Ring2][Ring1][Ring2][=O] |