smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
C[C@@](N)(c1nc([C@H]2CCCCO2)no1)C1CC1 | 705,756,047 | [C][C@@][Branch1][C][N][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C@H1][C][C][C][C][O][Ring1][=Branch1][=N][O][Ring1][O][C][C][C][Ring1][Ring1] |
Cc1ccnc([C@@H](NN)c2nc(C)cnc2C)c1 | 2,315,014,454 | [C][C][=C][C][=N][C][Branch2][Ring1][C][C@@H1][Branch1][Ring1][N][N][C][=N][C][Branch1][C][C][=C][N][=C][Ring1][#Branch1][C][=C][Ring1][P] |
COc1c(F)cc(CC(=O)NC[C@@H](c2ccco2)N2CCCCC2)cc1S(N)(=O)=O | 642,576,891 | [C][O][C][=C][Branch1][C][F][C][=C][Branch2][Ring1][#Branch2][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch2][S][Branch1][C][N][=Branch1][C][=O][=O] |
CC[C@H]1CN(c2nnc(C(=O)N3CCCC3)n2CCN2CCCC[C@@H]2CC)CCS1 | 1,614,195,874 | [C][C][C@H1][C][N][Branch2][Ring1][P][C][=N][N][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][N][Ring1][N][C][C][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][C][C][C][S][Ring2][Ring1][N] |
CN[C@@H](c1ccncc1)[C@H](O)c1ccnc(C)c1 | 2,035,640,688 | [C][N][C@@H1][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][=C][C][=N][C][Branch1][C][C][=C][Ring1][#Branch1] |
N=C(NO)c1cccc(CNCCC2CC2)n1 | 2,011,242,419 | [N][=C][Branch1][Ring1][N][O][C][=C][C][=C][C][Branch1][#Branch2][C][N][C][C][C][C][C][Ring1][Ring1][=N][Ring1][=N] |
O=C(N[C@H]1CCCSCC1)[C@@H]1C[C@H](F)CN1 | 1,938,640,809 | [O][=C][Branch1][O][N][C@H1][C][C][C][S][C][C][Ring1][#Branch1][C@@H1][C][C@H1][Branch1][C][F][C][N][Ring1][=Branch1] |
Cc1ccc(CCCC(=O)NC[C@H]2CCCN2C[C@@H]2CCOC2)cc1 | 1,377,412,525 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][C][C][C][=Branch1][C][=O][N][C][C@H1][C][C][C][N][Ring1][Branch1][C][C@@H1][C][C][O][C][Ring1][Branch1][C][=C][Ring2][Ring1][Branch2] |
Cc1ccc(C(=O)N2CCN(Cc3c(C)nn(CCS(C)(=O)=O)c3C)CC2)cc1F | 797,946,934 | [C][C][=C][C][=C][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][=Branch2][C][C][C][Branch1][C][C][=N][N][Branch1][O][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][=Ring1][N][C][C][C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][N][F] |
Cc1cc(F)c(NC(=O)[C@H]2C[C@@H](N)C2)cc1F | 693,644,513 | [C][C][=C][C][Branch1][C][F][=C][Branch1][#C][N][C][=Branch1][C][=O][C@H1][C][C@@H1][Branch1][C][N][C][Ring1][Branch1][C][=C][Ring1][#C][F] |
C[C@H](CN(C)c1ccc(C#N)nn1)NC(=O)[C@H]1CC[C@@H](C(N)=O)C1 | 1,109,236,377 | [C][C@H1][Branch2][Ring1][C][C][N][Branch1][C][C][C][=C][C][=C][Branch1][Ring1][C][#N][N][=N][Ring1][Branch2][N][C][=Branch1][C][=O][C@H1][C][C][C@@H1][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][Branch2] |
CCn1nnnc1-c1cccc(NC(=O)C(=O)NC[C@@]2(O)CCC[C@H](C(F)(F)F)C2)c1 | 445,171,784 | [C][C][N][N][=N][N][=C][Ring1][Branch1][C][=C][C][=C][C][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C@@][Branch1][C][O][C][C][C][C@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][O][=C][Ring2][Ring1][Branch2] |
COc1ccc2c(c1)[C@H](NC(=O)N1C[C@@H]3CCCS(=O)(=O)[C@]3(C(F)(F)F)C1)CCC2 | 1,469,640,445 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@H1][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C@][Ring1][Branch2][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#C][C][C][C][Ring2][Ring1][=Branch2] |
CCn1nc(C)c(N)c1NCCC(C)(C)N | 1,989,349,447 | [C][C][N][N][=C][Branch1][C][C][C][Branch1][C][N][=C][Ring1][#Branch1][N][C][C][C][Branch1][C][C][Branch1][C][C][N] |
CCN(CCNC(=O)c1ccn(C)c1C)C(=O)c1cc(C)cs1 | 1,398,142,392 | [C][C][N][Branch2][Ring1][Ring1][C][C][N][C][=Branch1][C][=O][C][C][=C][N][Branch1][C][C][C][=Ring1][=Branch1][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][S][Ring1][=Branch1] |
C[C@H](O)c1ncc(C(=O)NC[C@H]2CC[C@@H](c3ccccc3)O2)s1 | 368,365,247 | [C][C@H1][Branch1][C][O][C][=N][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C@H1][C][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][S][Ring2][Ring1][Ring2] |
C[C@@H]1CC[C@@H](CN)N(c2ccc(Cl)nn2)C1 | 1,164,064,089 | [C][C@@H1][C][C][C@@H1][Branch1][Ring1][C][N][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][N][=N][Ring1][#Branch1][C][Ring1][#C] |
Cc1ccc(-n2nc(C)c(C(=O)N3CCOC[C@H]3C)c2C)cc1C | 1,853,369,362 | [C][C][=C][C][=C][Branch2][Ring1][O][N][N][=C][Branch1][C][C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][O][C][C@H1][Ring1][=Branch1][C][=C][Ring1][#C][C][C][=C][Ring2][Ring1][=Branch1][C] |
Cc1ccc(CC(=O)NC[C@H](NC(=O)[C@@H]2CC2(C)C)C(C)C)s1 | 1,376,024,769 | [C][C][=C][C][=C][Branch2][Ring1][=C][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][C@@H1][C][C][Ring1][Ring1][Branch1][C][C][C][C][Branch1][C][C][C][S][Ring2][Ring1][=Branch1] |
CCONC(=O)[C@@H]1C(F)(F)C12CCC2 | 1,930,336,641 | [C][C][O][N][C][=Branch1][C][=O][C@@H1][C][Branch1][C][F][Branch1][C][F][C][Ring1][Branch1][C][C][C][Ring1][Ring2] |
COc1ccc(N(C)CCN(C)C(=O)c2cc3c(C)ccc(F)c3[nH]2)cc1 | 1,628,468,846 | [C][O][C][=C][C][=C][Branch2][Ring2][C][N][Branch1][C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][C][Branch1][C][F][=C][Ring1][Branch2][NH1][Ring1][O][C][=C][Ring2][Ring1][=Branch2] |
C[C@H]1CN(Cc2ccccc2C(=N)N)[C@@H](C)CO1 | 139,283,267 | [C][C@H1][C][N][Branch1][#C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=N][N][C@@H1][Branch1][C][C][C][O][Ring1][P] |
C[C@H]1CN(C(C)(C)CNC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)C[C@@H](C)O1 | 656,112,124 | [C][C@H1][C][N][Branch2][Ring2][O][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][C][Ring1][S][C][C@@H1][Branch1][C][C][O][Ring2][Ring1][=C] |
O=C(NCCCN(Cc1cccc(Cl)c1)C1CC1)[C@@H]1CCOC1 | 1,689,977,038 | [O][=C][Branch2][Ring1][=Branch2][N][C][C][C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][C][Ring1][Ring1][C@@H1][C][C][O][C][Ring1][Branch1] |
CC(C)C[C@H](CNC(=O)NCCC[C@H]1CCCC[C@@H]1O)CC(=O)O | 659,416,839 | [C][C][Branch1][C][C][C][C@H1][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][N][C][C][C][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][O][C][C][=Branch1][C][=O][O] |
Cc1cc([C@@H](CN)N2CCC(C)(C)C2)nc(C)n1 | 2,057,242,216 | [C][C][=C][C][Branch2][Ring1][Ring1][C@@H1][Branch1][Ring1][C][N][N][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch1][=N][C][Branch1][C][C][=N][Ring1][P] |
C[C@H](OCC[C@@H]1CCCN(C)C1)[C@H]1CCNC1 | 1,949,138,939 | [C][C@H1][Branch1][#C][O][C][C][C@@H1][C][C][C][N][Branch1][C][C][C][Ring1][#Branch1][C@H1][C][C][N][C][Ring1][Branch1] |
C#CCN(C)S(=O)(=O)c1cc(F)c(F)c(C(=O)OC)c1 | 191,996,073 | [C][#C][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][N] |
COc1cc(CC(=O)N2CCCC[C@@H]2c2cc(NC(=O)C[C@H]3NC(=O)NC3=O)n[nH]2)ccc1[N+](=O)[O-] | 1,815,771,852 | [C][O][C][=C][C][Branch2][Ring2][=Branch2][C][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C@H1][N][C][=Branch1][C][=O][N][C][Ring1][=Branch1][=O][=N][NH1][Ring1][S][=C][C][=C][Ring2][Ring1][#C][N+1][=Branch1][C][=O][O-1] |
CCC1CC(N(C)S(=O)(=O)CCF)C1 | 1,884,916,724 | [C][C][C][C][C][Branch1][#C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][F][C][Ring1][N] |
CC(=O)Nc1cc(NC(=O)NC[C@@H]2CC(c3ccc4c(c3)CCO4)=NO2)c(F)cc1F | 801,620,634 | [C][C][=Branch1][C][=O][N][C][=C][C][Branch2][Ring1][S][N][C][=Branch1][C][=O][N][C][C@@H1][C][C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][Ring1][=Branch1][=N][O][Ring1][=C][=C][Branch1][C][F][C][=C][Ring2][Ring1][#Branch2][F] |
CCc1nc(-c2nnc(CN)s2)cs1 | 1,928,485,951 | [C][C][C][=N][C][Branch1][N][C][=N][N][=C][Branch1][Ring1][C][N][S][Ring1][#Branch1][=C][S][Ring1][N] |
CC(C)n1cnc2ccc(CNC(=O)CC[C@]3(C)CCC(=O)N3)cc21 | 1,649,336,070 | [C][C][Branch1][C][C][N][C][=N][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][C][C@][Branch1][C][C][C][C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring1][Ring2][Ring1][=Branch1] |
OCC1CCC(N[C@@H]2C[C@H]3OCCC[C@H]23)CC1 | 1,942,175,857 | [O][C][C][C][C][C][Branch1][=C][N][C@@H1][C][C@H1][O][C][C][C][C@H1][Ring1][Branch2][Ring1][=Branch1][C][C][Ring1][#C] |
CC(C)CN(Cc1nn[nH]n1)C(=O)C1(c2c(F)cccc2F)CCC1 | 1,362,832,486 | [C][C][Branch1][C][C][C][N][Branch1][=Branch2][C][C][N][=N][NH1][N][=Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][C][C][Ring1][N] |
CO[C@@]1(CNC(C)(C)[C@@H](O)C(C)C)CCOC1 | 2,301,994,027 | [C][O][C@@][Branch2][Ring1][Ring1][C][N][C][Branch1][C][C][Branch1][C][C][C@@H1][Branch1][C][O][C][Branch1][C][C][C][C][C][O][C][Ring1][#C] |
CC(C)(CNC(=O)CCCCc1cccc(O)c1)C(=O)N1CCCC1 | 1,347,138,119 | [C][C][Branch1][C][C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][C][C][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1] |
N#CCN1C[C@@H]2[C@@H](C1)[C@H]1CC[C@@H]2N(C(=O)c2ccc(C(N)=O)cn2)C1 | 1,089,911,098 | [N][#C][C][N][C][C@@H1][C@@H1][Branch1][Ring2][C][Ring1][Branch1][C@H1][C][C][C@@H1][Ring1][#Branch1][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=N][Ring1][=Branch2][C][Ring1][P] |
C[C@@H](NC(=O)Cc1scnc1-c1ccccc1)c1ccc(S(=O)(=O)N(C)C)cc1 | 1,626,290,642 | [C][C@@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][S][C][=N][C][=Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][N] |
O=C(CCCCC(=O)N/N=C1\C[C@H]2CC=C[C@H]12)N/N=C1\C[C@H]2CC=C[C@H]12 | 5,725,509 | [O][=C][Branch2][Ring1][=Branch1][C][C][C][C][C][=Branch1][C][=O][N][/N][=C][\C][C@H1][C][C][=C][C@H1][Ring1][#Branch1][Ring1][Branch1][N][/N][=C][\C][C@H1][C][C][=C][C@H1][Ring1][#Branch1][Ring1][Branch1] |
COCc1ccc(=NC[C@@H](C)OC(F)F)[nH]c1 | 2,021,934,147 | [C][O][C][C][C][=C][C][=Branch1][=N][=N][C][C@@H1][Branch1][C][C][O][C][Branch1][C][F][F][NH1][C][=Ring1][=C] |
CC(C)[C@H](NC(=O)OC(C)(C)C)C(C)(C)C(=O)N[C@@H](C)Cn1ncc2ccccc2c1=O | 1,518,609,405 | [C][C][Branch1][C][C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][N][N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O] |
CC1(C)NC[C@@H]1Oc1nncc2c1CCCC2 | 2,212,957,967 | [C][C][Branch1][C][C][N][C][C@@H1][Ring1][Branch1][O][C][=N][N][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][=Branch1] |
Cc1cccnc1C(F)(F)C(=O)N[C@H]1CCCn2nc(C(C)C)nc21 | 192,698,087 | [C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][C][=Branch1][C][=O][N][C@H1][C][C][C][N][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][N][=C][Ring1][Branch2][Ring1][N] |
CCOC(=O)[C@@H]1CC[C@@H]1C(=O)OCc1ncc(-c2ccccc2)o1 | 923,250,711 | [C][C][O][C][=Branch1][C][=O][C@@H1][C][C][C@@H1][Ring1][Ring2][C][=Branch1][C][=O][O][C][C][=N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O] |
O=C(CCc1ccon1)NC[C@H]1CCN([C@H]2CCc3ccccc32)C1 | 1,493,220,877 | [O][=C][Branch1][#Branch2][C][C][C][C][=C][O][N][=Ring1][Branch1][N][C][C@H1][C][C][N][Branch1][=C][C@H1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][Ring1][=C] |
CCCc1cc(NCCNC(C)C)ncn1 | 54,267,757 | [C][C][C][C][=C][C][Branch1][#Branch2][N][C][C][N][C][Branch1][C][C][C][=N][C][=N][Ring1][=N] |
O[C@@H]1CCN[C@H](CNCC[C@@H]2CC[C@H]3C[C@@H]23)C1 | 1,907,715,738 | [O][C@@H1][C][C][N][C@H1][Branch1][#C][C][N][C][C][C@@H1][C][C][C@H1][C][C@@H1][Ring1][=Branch1][Ring1][Ring1][C][Ring1][S] |
C[C@H]1C[C@@H](C)CN(C(=O)c2cnc(N[C@H]3C[C@H]4C[C@@H]([C@H]3C)C4(C)C)nc2-c2ccc(C#N)cc2)C1 | 299,878,435 | [C][C@H1][C][C@@H1][Branch1][C][C][C][N][Branch2][Ring2][#C][C][=Branch1][C][=O][C][=C][N][=C][Branch2][Ring1][Ring2][N][C@H1][C][C@H1][C][C@@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][C][C][Ring1][=Branch1][Branch1][C][C][C][N][=C][Ring1][P][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][Ring2][Ring2... |
CC(C)[C@@H](N)CCN(C)Cc1cnco1 | 1,959,174,896 | [C][C][Branch1][C][C][C@@H1][Branch1][C][N][C][C][N][Branch1][C][C][C][C][=C][N][=C][O][Ring1][Branch1] |
CCc1cccnc1C(=O)NCCCN(C[C@H]1CCCCO1)C1CC1 | 1,731,336,742 | [C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][N][Branch1][#Branch2][C][C@H1][C][C][C][C][O][Ring1][=Branch1][C][C][C][Ring1][Ring1] |
CCc1nc(CN2CCC(CNC(=O)N3CC(OC)(c4ccccc4)C3)CC2)cs1 | 496,191,314 | [C][C][C][=N][C][Branch2][Ring2][Branch2][C][N][C][C][C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][N][C][C][Branch1][Ring1][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][C][C][Ring2][Ring1][=Branch1][=C][S][Ring2][Ring1][N] |
CCc1cc(N[C@H]2C[C@](C)(CN)C2)nc(C)n1 | 2,009,761,943 | [C][C][C][=C][C][Branch1][#C][N][C@H1][C][C@][Branch1][C][C][Branch1][Ring1][C][N][C][Ring1][#Branch1][=N][C][Branch1][C][C][=N][Ring1][#C] |
CCC[C@H](C)C(=O)N(C)[C@H](C)CNC(=O)c1cncc(Cl)c1 | 1,442,839,720 | [C][C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] |
Cc1cc(C(=O)N2CC[C@H](N)[C@@H]3CC[C@H]32)co1 | 2,016,021,182 | [C][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][C][N][C@@H1][C][C][C@H1][Ring1][Ring2][Ring1][=Branch2][=C][O][Ring1][S] |
CCC(=O)N1CC[C@H](/N=C(/O)c2cn(C3CC3)c(C)cc2=O)C1 | 328,801,149 | [C][C][C][=Branch1][C][=O][N][C][C][C@H1][Branch2][Ring1][=Branch2][/N][=C][Branch1][C][/O][C][=C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Branch1][C][C][=C][C][Ring1][#Branch2][=O][C][Ring2][Ring1][Ring1] |
CC[C@H](N)CCCC(=O)c1cc(Br)cc(C(C)(C)C)c1 | 2,288,790,525 | [C][C][C@H1][Branch1][C][N][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][O] |
Cc1cc(C(=O)N[C@@H](C)CF)sc1C=O | 1,556,814,663 | [C][C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][F][S][C][=Ring1][N][C][=O] |
CCCCCC(=O)NCCCN(C)C(=O)c1c[nH]c2ncccc12 | 1,743,356,233 | [C][C][C][C][C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][NH1][C][=N][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1] |
C[C@@H](O)c1csc(N2CCC=C[C@@H]2CO)n1 | 1,985,651,293 | [C][C@@H1][Branch1][C][O][C][=C][S][C][Branch1][O][N][C][C][C][=C][C@@H1][Ring1][=Branch1][C][O][=N][Ring1][=N] |
CNC1(C(=O)OC[C@H]2C[C@@H](F)C2)CC1 | 1,893,630,052 | [C][N][C][Branch1][S][C][=Branch1][C][=O][O][C][C@H1][C][C@@H1][Branch1][C][F][C][Ring1][Branch1][C][C][Ring1][N] |
Cc1cc(N2CC[C@]23C[C@@H](CNC(=O)OC(C)(C)C)C3)[nH]c(=N)c1 | 2,011,111,102 | [C][C][C][=C][Branch2][Ring1][=N][N][C][C][C@][Ring1][Ring2][C][C@@H1][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=N][NH1][C][=Branch1][C][=N][C][=Ring2][Ring1][#Branch1] |
CCN(CC)CCC[C@@H](C)NC(=O)CNS(=O)(=O)c1ccc2c(c1)OCCCO2 | 479,758,626 | [C][C][N][Branch1][Ring1][C][C][C][C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2] |
O=C(O)c1cccnc1C1CCNCC1 | 238,683,504 | [O][=C][Branch1][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][C][N][C][C][Ring1][=Branch1] |
C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)CCc1cccc(N)c1 | 2,044,693,235 | [C][C@@H1][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][N][Ring1][=N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1] |
COCc1nccn1-c1nc(C(C)=O)cs1 | 1,985,659,397 | [C][O][C][C][=N][C][=C][N][Ring1][Branch1][C][=N][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][S][Ring1][Branch2] |
NC1C[C@@H]2C(CN(C3CCC3)C3COC3)[C@H]2C1 | 2,003,399,756 | [N][C][C][C@@H1][C][Branch1][P][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][C][C][O][C][Ring1][Ring2][C@H1][Ring1][=N][C][Ring1][S] |
CC(C)(C)OC(=O)N1[C@H]2CC[C@@H]1C[C@](O)([C@@H](N)C[C@@H]1CC1(F)F)C2 | 1,997,321,877 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C@H1][C][C][C@@H1][Ring1][Branch1][C][C@][Branch1][C][O][Branch1][#C][C@@H1][Branch1][C][N][C][C@@H1][C][C][Ring1][Ring1][Branch1][C][F][F][C][Ring1][S] |
Cc1c(C(=O)N2CCn3c(C(C)C)nnc3[C@H]2C)cnn1C(C)C | 188,779,495 | [C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][N][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][N][=C][Ring1][Branch2][C@H1][Ring1][N][C][C][=N][N][Ring2][Ring1][Ring2][C][Branch1][C][C][C] |
C[C@@H](Sc1ccc(F)cc1F)[C@H](N)C(N)=O | 698,605,777 | [C][C@@H1][Branch1][=C][S][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C@H1][Branch1][C][N][C][Branch1][C][N][=O] |
C[C@H](CN=c1ccc(C(C)(F)F)c[nH]1)C(=O)O | 2,002,276,015 | [C][C@H1][Branch2][Ring1][Branch1][C][N][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][F][F][=C][NH1][Ring1][#Branch2][C][=Branch1][C][=O][O] |
COCC(C)(C)C(=O)N[C@@H](CO)CNC(=O)c1cnsn1 | 1,427,754,818 | [C][O][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][N][C][=Branch1][C][=O][C][C][=N][S][N][=Ring1][Branch1] |
COc1cccc(Br)c1C(=O)N[C@]1(CO)CC[C@H](C)C1 | 2,194,678,711 | [C][O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C@][Branch1][Ring1][C][O][C][C][C@H1][Branch1][C][C][C][Ring1][Branch2] |
N[C@](CO[C@H]1CCC[C@H]1F)(C(=O)O)C1CCC1 | 2,026,543,938 | [N][C@][Branch1][O][C][O][C@H1][C][C][C][C@H1][Ring1][Branch1][F][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C][C][Ring1][Ring2] |
C=CCCN1C[C@H]2[C@@H](C1)OCCN2C(=O)c1nc(C)c(C)s1 | 1,083,279,005 | [C][=C][C][C][N][C][C@H1][C@@H1][Branch1][Ring2][C][Ring1][Branch1][O][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][=N][C][Branch1][C][C][=C][Branch1][C][C][S][Ring1][#Branch1] |
CN(C[C@@H]1CCCOC1)c1nnc([C@H]2CCS(=O)(=O)C2)n1CCCCc1ccccc1 | 1,696,758,907 | [C][N][Branch1][#Branch2][C][C@@H1][C][C][C][O][C][Ring1][=Branch1][C][=N][N][=C][Branch1][=C][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][N][Ring1][N][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CC(C)c1cc(CN2CC[C@H]3C[C@]3(O)C2)on1 | 2,013,456,753 | [C][C][Branch1][C][C][C][C][=C][Branch1][S][C][N][C][C][C@H1][C][C@][Ring1][Ring1][Branch1][C][O][C][Ring1][Branch2][O][N][=Ring1][=C] |
Cc1cc(CN2C[C@H](F)C[C@H]2C)oc1CN | 1,976,719,446 | [C][C][C][=C][Branch1][=N][C][N][C][C@H1][Branch1][C][F][C][C@H1][Ring1][=Branch1][C][O][C][=Ring1][=N][C][N] |
C#CCO[C@H](C)C(=O)NC[C@H]1CCCCN1C(=O)[C@H]1CC1(C)C | 1,062,131,503 | [C][#C][C][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C@H1][C][C][Ring1][Ring1][Branch1][C][C][C] |
C[C@@H](OCC1CC1)C(=O)N1CCC[C@H](N(C)Cc2ccsc2)C1 | 1,376,983,264 | [C][C@@H1][Branch1][Branch2][O][C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][=N][N][Branch1][C][C][C][C][C][=C][S][C][=Ring1][Branch1][C][Ring1][=C] |
O=C(C[C@H]1CC=CCC1)NC[C@@H]1CCN1C(=O)CCc1ccoc1 | 1,358,628,179 | [O][=C][Branch1][#Branch2][C][C@H1][C][C][=C][C][C][Ring1][=Branch1][N][C][C@@H1][C][C][N][Ring1][Ring2][C][=Branch1][C][=O][C][C][C][C][=C][O][C][=Ring1][Branch1] |
O=C1NC2(Cc3ccccc3C2)C(=O)N1[C@H]1CCc2c(F)cccc21 | 575,825,466 | [O][=C][N][C][Branch1][=N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][C][=Branch1][C][=O][N][Ring1][=C][C@H1][C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2] |
CCCC(=O)NC1CCN(C[C@H]2CCC[C@@H](C(F)(F)F)O2)CC1 | 929,268,587 | [C][C][C][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][Ring2][C][C@H1][C][C][C][C@@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][O][Ring1][#Branch2][C][C][Ring1][P] |
CC1CC([C@H](C)NC(=O)CCC2(C)CNC2)C1 | 2,009,649,660 | [C][C][C][C][Branch2][Ring1][Branch1][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][Branch1][C][C][C][N][C][Ring1][Branch1][C][Ring1][S] |
CCOc1ncc([C@@H](NC)C2(NC(=O)OC(C)(C)C)CC=CC2)cn1 | 2,219,334,316 | [C][C][O][C][=N][C][=C][Branch2][Ring1][=N][C@@H1][Branch1][Ring1][N][C][C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][=C][C][Ring1][=N][C][=N][Ring2][Ring1][=Branch1] |
Cc1ccc(S(=O)(=O)N(C[C@@H](O)CC(C)(C)C)C2CCN(C)CC2)cc1C(N)=O | 550,821,981 | [C][C][=C][C][=C][Branch2][Ring2][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][#C][C][C@@H1][Branch1][C][O][C][C][Branch1][C][C][Branch1][C][C][C][C][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][=Branch2][C][Branch1][C][N][=O] |
Cc1nc(C)c(CN[C@@H](CCN(C)C(=O)[C@@H]2CC2(F)F)C(C)C)o1 | 1,369,035,230 | [C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][#C][C][N][C@@H1][Branch2][Ring1][Ring2][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][C][C][Ring1][Ring1][Branch1][C][F][F][C][Branch1][C][C][C][O][Ring2][Ring1][#Branch1] |
CCN(CC(C)C)CC1(S(C)(=O)=O)CC1 | 1,960,710,580 | [C][C][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch1] |
N#Cc1nccnc1N[C@@H](CNC(=O)Cc1ccc[nH]1)C1CC1 | 1,096,674,968 | [N][#C][C][=N][C][=C][N][=C][Ring1][=Branch1][N][C@@H1][Branch1][#C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][NH1][Ring1][Branch1][C][C][C][Ring1][Ring1] |
CO[C@@H]1CCC[C@H]([C@@H](CO)NC(=O)[C@H](C)OCc2ccccc2C)C1 | 628,053,040 | [C][O][C@@H1][C][C][C][C@H1][Branch2][Ring1][#Branch2][C@@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][#Branch1] |
CCNc1cc2ccccc2c(-c2ccnn2Cc2ccccc2)n1 | 2,223,459,921 | [C][C][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][P][C][=C][C][=N][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][=Branch1] |
COc1ccc(OCCCN2CC[C@H](CNC(=O)[C@H]3C[C@@H]3C)C2)cc1 | 1,567,408,301 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][O][C][C][C][N][C][C][C@H1][Branch1][=N][C][N][C][=Branch1][C][=O][C@H1][C][C@@H1][Ring1][Ring1][C][C][Ring1][=N][C][=C][Ring2][Ring1][#Branch1] |
CCN[C@@H]1CCN(C[C@H]2CC=CCO2)C[C@@H]1C | 1,946,324,642 | [C][C][N][C@@H1][C][C][N][Branch1][#Branch2][C][C@H1][C][C][=C][C][O][Ring1][=Branch1][C][C@@H1][Ring1][=N][C] |
CC(=O)NCC(=O)NC[C@H]1CCN1C(=O)[C@H]1CCC1(F)F | 1,389,568,382 | [C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C@H1][C][C][N][Ring1][Ring2][C][=Branch1][C][=O][C@H1][C][C][C][Ring1][Ring2][Branch1][C][F][F] |
CO[C@@H](c1cc2ncccn2n1)C(C)(C)O | 1,952,570,918 | [C][O][C@@H1][Branch1][=C][C][C][=C][N][=C][C][=C][N][Ring1][=Branch1][N][=Ring1][=Branch2][C][Branch1][C][C][Branch1][C][C][O] |
C[C@@H]1C[C@@H](NC(=O)C(=O)N2CCO[C@H](c3cccc(C#N)c3)C2)CO1 | 1,118,174,704 | [C][C@@H1][C][C@@H1][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][O][C@H1][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][Ring1][=C][C][O][Ring2][Ring1][Branch2] |
CC(C)C[C@H](CNC(=O)C1(CCF)CC1)NC(=O)C1(C)CCC1 | 1,532,497,280 | [C][C][Branch1][C][C][C][C@H1][Branch1][P][C][N][C][=Branch1][C][=O][C][Branch1][Ring2][C][C][F][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][C][Ring1][Branch1] |
CN1CCC[C@@H](CN2CCC3(CC(=O)C3)C2)C1 | 1,917,314,597 | [C][N][C][C][C][C@@H1][Branch2][Ring1][Ring1][C][N][C][C][C][Branch1][=Branch2][C][C][=Branch1][C][=O][C][Ring1][Branch1][C][Ring1][=Branch2][C][Ring1][S] |
COC(=O)[C@H]1CC[C@H](C(=O)N2CCCC23CN(C(=O)C2(NC(=O)OC(C)(C)C)CC2)C3)C1 | 1,841,348,882 | [C][O][C][=Branch1][C][=O][C@H1][C][C][C@H1][Branch2][Ring2][=N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][O][C][Ring1][P][C][Ring2][Ring1][N] |
CCO[C@@H]1C=CCN(C(=O)c2nccc(C)c2Br)C1 | 2,108,786,008 | [C][C][O][C@@H1][C][=C][C][N][Branch1][P][C][=Branch1][C][=O][C][=N][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][Br][C][Ring1][S] |