smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
CCc1ccsc1C(=O)NC[C@@H]1CCN1C(=O)[C@H](C)CC(F)F | 1,432,045,327 | [C][C][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C@@H1][C][C][N][Ring1][Ring2][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][C][Branch1][C][F][F] |
CNC(=O)CN[C@@H]1CC[C@H](CNC(=O)c2c(C)cnn2C)C1 | 1,418,720,811 | [C][N][C][=Branch1][C][=O][C][N][C@@H1][C][C][C@H1][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=N][N][Ring1][=Branch1][C][C][Ring1][S] |
OCc1csc(CNc2ccc(I)cc2)n1 | 723,185,618 | [O][C][C][=C][S][C][Branch1][=C][C][N][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1][=N][Ring1][=C] |
C[C@H]1CN(c2ccccc2NC(=O)N2CCSC[C@H]2c2ccc(Cl)cc2)C[C@@H](C)O1 | 569,846,749 | [C][C@H1][C][N][Branch2][Ring1][P][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][S][C][C@H1][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C@@H1][Branch1][C][C][O][Ring2][Ring1][=N] |
CCn1ccc(C(=O)N2CCC([C@H]3CCCCN3C(=O)Cn3ccccc3=O)CC2)n1 | 1,827,096,202 | [C][C][N][C][=C][C][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][#Branch1][C@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][Ring1][=Branch1][=O][C][C][Ring2][Ring1][=Branch1][=N][Ring2][Ring1][=N] |
O=C(c1ncc(Cl)cn1)N1CC[C@@H](N2CCC(Sc3ccc(F)cc3)CC2)C1=O | 1,855,483,532 | [O][=C][Branch1][N][C][=N][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][N][C][C][C@@H1][Branch2][Ring1][#Branch1][N][C][C][C][Branch1][=N][S][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=C][C][Ring2][Ring1][Ring1][=O] |
CO[C@@H]1C[C@H](C)N[C@H](C[C@H]2[C@@H]3COC[C@@H]32)C1 | 1,900,121,089 | [C][O][C@@H1][C][C@H1][Branch1][C][C][N][C@H1][Branch1][N][C][C@H1][C@@H1][C][O][C][C@@H1][Ring1][Branch1][Ring1][=Branch1][C][Ring1][=C] |
CN(C[C@@H]1CCCO1)C(=O)c1ccccc1N(C)C(=O)c1ccco1 | 108,265,172 | [C][N][Branch1][=Branch2][C][C@@H1][C][C][C][O][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1] |
COC(=O)[C@H](N)C1(c2ccccc2)CCCC1 | 1,535,916,418 | [C][O][C][=Branch1][C][=O][C@H1][Branch1][C][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][O] |
CC1(C)C2CCC1([C@@H](N)Cc1cc(F)ccc1Br)CC2 | 2,150,878,244 | [C][C][Branch1][C][C][C][C][C][C][Ring1][=Branch1][Branch2][Ring1][C][C@@H1][Branch1][C][N][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Br][C][C][Ring1][P] |
CC1(C)CC[C@H](CO)N(CC(C)(C)C(=O)O)C1 | 701,655,299 | [C][C][Branch1][C][C][C][C][C@H1][Branch1][Ring1][C][O][N][Branch1][=C][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][Ring1][S] |
C[C@H](/N=C(/O)N[C@@H]1CCCS(=O)(=O)C1)C(=O)N1CCCC[C@@H]1C | 329,828,367 | [C][C@H1][Branch2][Ring1][Branch1][/N][=C][Branch1][C][/O][N][C@@H1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C] |
CN(C)C(=O)CCn1c([C@H]2CCCOC2)nnc1N(Cc1c(F)cccc1F)C1CC1 | 1,729,309,981 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][N][C][Branch1][=Branch2][C@H1][C][C][C][O][C][Ring1][=Branch1][=N][N][=C][Ring1][O][N][Branch1][=C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][C][C][Ring1][Ring1] |
C#CCCCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)C1=CCN(C(=O)OC(C)(C)C)CC1)CCO2 | 1,840,797,249 | [C][#C][C][C][C][C][C][=Branch1][C][=O][N][C][C][O][C][C@@][Branch1][Ring2][C][Ring1][#Branch1][C][N][Branch2][Ring1][N][C][=Branch1][C][=O][C][=C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N][C][C][O][Ring2][Ring1][=Branch1] |
CC(C)(C)OC(=O)N1CCN(c2nnc(CN3CCCC3=O)n2CC2(O)CCC2)CC1 | 1,741,216,353 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][=N][C][=N][N][=C][Branch1][#Branch2][C][N][C][C][C][C][Ring1][Branch1][=O][N][Ring1][N][C][C][Branch1][C][O][C][C][C][Ring1][Branch1][C][C][Ring2][Ring1][Branch2] |
CN(C(=O)c1cncn1C)[C@@H]1CCN(c2ccncc2C#N)C1 | 1,062,993,863 | [C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][N][=C][N][Ring1][Branch1][C][C@@H1][C][C][N][Branch1][O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][#N][C][Ring1][=N] |
CCN(C(=O)c1cn(C)ccc1=O)[C@H]1CCN(C[C@@H](C)CC(C)C)C1 | 1,373,714,700 | [C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][C][=C][C][Ring1][#Branch1][=O][C@H1][C][C][N][Branch1][N][C][C@@H1][Branch1][C][C][C][C][Branch1][C][C][C][C][Ring1][N] |
CC(C)=C(C)CC(=O)N[C@H](CNCc1cc2n(n1)CCCC2)C1CC1 | 1,733,181,462 | [C][C][Branch1][C][C][=C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][Ring1][C][N][C][C][C][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][C][C][Ring1][#Branch1][C][C][C][Ring1][Ring1] |
N[C@H]1CN(c2ccc3c(n2)CCOC3)CC12CC2 | 2,263,213,286 | [N][C@H1][C][N][Branch1][P][C][=C][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][C][O][C][Ring1][#Branch1][C][C][Ring1][#C][C][C][Ring1][Ring1] |
CC[C@H](COCCO[C@@H](C)C(N)=S)N(C)C | 1,983,905,910 | [C][C][C@H1][Branch1][#C][C][O][C][C][O][C@@H1][Branch1][C][C][C][Branch1][C][N][=S][N][Branch1][C][C][C] |
CCNc1cncc(NCCc2ccn(C)n2)c1 | 227,257,853 | [C][C][N][C][=C][N][=C][C][Branch1][=C][N][C][C][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1][=C][Ring1][#C] |
CO[C@H](CC(C)C)C(=O)N[C@H]1CCN(C(=O)CCC(C)(C)C)[C@@H]1C | 1,429,244,320 | [C][O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@H1][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][C][Branch1][C][C][Branch1][C][C][C][C@@H1][Ring1][=N][C] |
CCC[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1NCc1cccnn1 | 1,944,889,614 | [C][C][C][C@@H1][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][C@H1][Ring1][=N][N][C][C][=C][C][=C][N][=N][Ring1][=Branch1] |
CN[C@@H](CCCCCCOC)[C@@H](C)N | 2,241,953,604 | [C][N][C@@H1][Branch1][=Branch2][C][C][C][C][C][C][O][C][C@@H1][Branch1][C][C][N] |
CSCCCCC(=O)N[C@H]1CC12CC(O)C2 | 888,962,927 | [C][S][C][C][C][C][C][=Branch1][C][=O][N][C@H1][C][C][Ring1][Ring1][C][C][Branch1][C][O][C][Ring1][Branch1] |
COCCN[C@@H](C)[C@H](C)c1c(C)cc[nH]c1=N | 1,941,691,028 | [C][O][C][C][N][C@@H1][Branch1][C][C][C@H1][Branch1][C][C][C][=C][Branch1][C][C][C][=C][NH1][C][Ring1][#Branch1][=N] |
CC(C)(C(=O)NC[C@H]1CC(=O)c2ccccc2O1)c1cccc(O)c1 | 1,364,479,097 | [C][C][Branch1][C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C@H1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1] |
Fc1c[nH]ccc1=NC1CN(CC(F)(F)F)C1 | 2,011,249,047 | [F][C][=C][NH1][C][=C][C][Ring1][=Branch1][=N][C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][=Branch2] |
CN[C@@H](C)Cc1nc(C[C@@H]2CCCCO2)no1 | 130,648,061 | [C][N][C@@H1][Branch1][C][C][C][C][=N][C][Branch1][#Branch2][C][C@@H1][C][C][C][C][O][Ring1][=Branch1][=N][O][Ring1][N] |
CC[C@@H](F)C(=O)NC[C@@H](C)N(C)C(=O)c1nccc2ccccc12 | 1,442,897,045 | [C][C][C@@H1][Branch1][C][F][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=N][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] |
O=c1cncc(-c2nc3c(s2)CCC3)[nH]1 | 1,928,589,236 | [O][=C][C][=N][C][=C][Branch1][#C][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][Ring1][=Branch1][NH1][Ring1][=C] |
CSC[C@@](C)(NC[C@@H]1CCCCN1Cc1ccccc1)C(=O)O | 1,904,210,272 | [C][S][C][C@@][Branch1][C][C][Branch2][Ring1][Ring2][N][C][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O] |
C1=CCCC(CN[C@@H]2[C@@H]3CNC[C@H]2C3)CC1 | 2,244,310,075 | [C][=C][C][C][C][Branch1][=C][C][N][C@@H1][C@@H1][C][N][C][C@H1][Ring1][=Branch1][C][Ring1][=Branch1][C][C][Ring1][S] |
Cc1cc(CN(C)C[C@@H](O)CN(C)C(=O)c2cc[nH]c2C)c(C)s1 | 1,403,901,885 | [C][C][=C][C][Branch2][Ring1][N][C][N][Branch1][C][C][C][C@@H1][Branch1][C][O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][NH1][C][=Ring1][Branch1][C][=C][Branch1][C][C][S][Ring2][Ring1][#Branch1] |
CCc1c(C(=O)NC[C@@]2(C)CCN(C(=O)C(N)=O)C2)cnn1C | 1,748,187,285 | [C][C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C@@][Branch1][C][C][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][Branch1][C][N][=O][C][Ring1][O][C][=N][N][Ring2][Ring1][Ring2][C] |
CCCC1(C(=O)N[C@H](C)CNC(=O)c2cc(C)c(C)cn2)CCC1 | 1,454,714,475 | [C][C][C][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][Branch1][C][C][C][=N][Ring1][Branch2][C][C][C][Ring2][Ring1][Branch1] |
C=CCn1cccc1C(=O)N[C@@H]1CCN(C(=O)Cc2cnn(C)c2)C1 | 941,084,927 | [C][=C][C][N][C][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][C][C][N][Branch1][S][C][=Branch1][C][=O][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][Ring1][=C] |
CS[C@H]1C[C@H](CNC(=O)[C@@]2(C)CCCN2)C1 | 1,896,581,014 | [C][S][C@H1][C][C@H1][Branch1][P][C][N][C][=Branch1][C][=O][C@@][Branch1][C][C][C][C][C][N][Ring1][=Branch1][C][Ring1][=C] |
CCc1nsc([C@H](NN)[C@H]2CCCS2)n1 | 1,959,655,706 | [C][C][C][=N][S][C][Branch1][=N][C@H1][Branch1][Ring1][N][N][C@H1][C][C][C][S][Ring1][Branch1][=N][Ring1][=N] |
Cc1ncc(N)c(N2CC[C@@H]3C[C@H](O)CC[C@@H]32)n1 | 2,258,617,954 | [C][C][=N][C][=C][Branch1][C][N][C][Branch1][P][N][C][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@@H1][Ring1][#Branch1][Ring1][#Branch2][=N][Ring1][P] |
O=C(N[C@H]1CCCCC12CCCC2)N[C@@H]1C[C@H]1c1ccc(F)cc1F | 1,251,336,405 | [O][=C][Branch1][S][N][C@H1][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][Ring1][Branch1][N][C@@H1][C][C@H1][Ring1][Ring1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] |
CN(CCCC(C)(C)C(=O)O)[C@@H]1CCCOC1 | 401,452,650 | [C][N][Branch1][S][C][C][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C@@H1][C][C][C][O][C][Ring1][=Branch1] |
CC[C@@H]1CCOC[C@H]1Oc1ncnc(F)c1N | 1,947,151,580 | [C][C][C@@H1][C][C][O][C][C@H1][Ring1][=Branch1][O][C][=N][C][=N][C][Branch1][C][F][=C][Ring1][#Branch1][N] |
CC(C)(C)C[C@@H](N)c1nc2cnc(O)[nH]c-2n1 | 1,948,235,708 | [C][C][Branch1][C][C][Branch1][C][C][C][C@@H1][Branch1][C][N][C][=N][C][=C][N][=C][Branch1][C][O][NH1][C][Ring1][#Branch1][=N][Ring1][#Branch2] |
CCOC(=O)CC[C@H](C)NC(=O)Nc1cnn(C2CCN(C(=O)OC(C)(C)C)CC2)c1 | 758,194,429 | [C][C][O][C][=Branch1][C][=O][C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][=N][N][Branch2][Ring1][Branch2][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N][C][=Ring2][Ring1][C] |
COC(=O)c1csc(N2CC[C@H]3C[C@@H]3C2)n1 | 699,283,177 | [C][O][C][=Branch1][C][=O][C][=C][S][C][Branch1][N][N][C][C][C@H1][C][C@@H1][Ring1][Ring1][C][Ring1][#Branch1][=N][Ring1][N] |
Cn1ccnc1[C@@]1(F)CNC2(CCOCC2)C1 | 1,949,549,572 | [C][N][C][=C][N][=C][Ring1][Branch1][C@@][Branch1][C][F][C][N][C][Branch1][Branch2][C][C][O][C][C][Ring1][=Branch1][C][Ring1][O] |
NC(=O)[C@H](c1ccccc1)N1CCN(C(=O)NCCN2CCc3sccc3C2)CC1 | 518,417,343 | [N][C][=Branch1][C][=O][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][N][C][C][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2][C][C][Ring2][Ring1][Ring2] |
CS(=O)(=O)Cc1ccc(CNC(=O)CCCC[C@@H]2SC[C@H]3NC(=O)N[C@@H]32)cc1 | 498,725,562 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][C][C][C][C][C@@H1][S][C][C@H1][N][C][=Branch1][C][=O][N][C@@H1][Ring1][=Branch1][Ring1][=Branch2][C][=C][Ring2][Ring1][#Branch1] |
CN[C@H](C(C)(C)C)[C@]1(O)CCN(C)[C@@H](C)[C@H]1C | 2,018,150,774 | [C][N][C@H1][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C@][Branch1][C][O][C][C][N][Branch1][C][C][C@@H1][Branch1][C][C][C@H1][Ring1][=Branch2][C] |
CC[C@H](N[C@@]1(C(=O)O)CCCC12CC2)[C@H](C)O | 2,304,833,413 | [C][C][C@H1][Branch2][Ring1][Ring2][N][C@@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C][C][Ring1][Branch2][C][C][Ring1][Ring1][C@H1][Branch1][C][C][O] |
CCn1cncc1[C@H](O)[C@@H]1CC12CC(N)C2 | 1,940,132,171 | [C][C][N][C][=N][C][=C][Ring1][Branch1][C@H1][Branch1][C][O][C@@H1][C][C][Ring1][Ring1][C][C][Branch1][C][N][C][Ring1][Branch1] |
CCOc1ncc[nH]c1=NCC1(OCC)CC1 | 2,001,732,690 | [C][C][O][C][=N][C][=C][NH1][C][Ring1][=Branch1][=N][C][C][Branch1][Ring2][O][C][C][C][C][Ring1][=Branch1] |
CO[C@@]1(c2ncc(C)c(N)n2)CCSC1 | 719,549,752 | [C][O][C@@][Branch1][#C][C][=N][C][=C][Branch1][C][C][C][Branch1][C][N][=N][Ring1][Branch2][C][C][S][C][Ring1][=N] |
CC(C)=CCN[C@H]1CCN(C(=O)C(F)F)C1 | 1,317,051,756 | [C][C][Branch1][C][C][=C][C][N][C@H1][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][Branch1][C][F][F][C][Ring1][#Branch2] |
Cc1ccsc1[C@H](N)c1c(Br)cnn1CCN(C)C | 126,505,959 | [C][C][C][=C][S][C][=Ring1][Branch1][C@H1][Branch1][C][N][C][=C][Branch1][C][Br][C][=N][N][Ring1][=Branch1][C][C][N][Branch1][C][C][C] |
N[C@@H]1CCC[C@H](CN2C[C@@H]3CCN(Cc4ccccc4)C[C@H]3C2)C1 | 383,647,124 | [N][C@@H1][C][C][C][C@H1][Branch2][Ring1][#Branch2][C][N][C][C@@H1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][=N][C][Ring1][S][C][Ring2][Ring1][#Branch1] |
CCc1nc([C@H](C)NC)cn1CCCCCO | 302,473,337 | [C][C][C][=N][C][Branch1][#Branch1][C@H1][Branch1][C][C][N][C][=C][N][Ring1][=Branch2][C][C][C][C][C][O] |
C[C@H](CNC(=O)[C@H]1CCCCN1C)N(C)c1ccc(C#N)nc1 | 1,113,953,514 | [C][C@H1][Branch1][S][C][N][C][=Branch1][C][=O][C@H1][C][C][C][C][N][Ring1][=Branch1][C][N][Branch1][C][C][C][=C][C][=C][Branch1][Ring1][C][#N][N][=C][Ring1][Branch2] |
CC(C)Oc1cccc(CNCCC(=O)NCc2ccccn2)c1 | 1,857,861,956 | [C][C][Branch1][C][C][O][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][N][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring2][Ring1][Ring2] |
Cc1cc(C(=O)N(C)[C@@H](CNC(=O)CC(N)=O)C2CC2)no1 | 1,718,500,068 | [C][C][=C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][=N][C][N][C][=Branch1][C][=O][C][C][Branch1][C][N][=O][C][C][C][Ring1][Ring1][=N][O][Ring2][Ring1][Branch1] |
C[C@@H](CCN)N(C)[C@@H](C)Cc1ccc(O)cc1 | 1,996,761,432 | [C][C@@H1][Branch1][Ring2][C][C][N][N][Branch1][C][C][C@@H1][Branch1][C][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] |
CN([C@H]1CCCC[C@@]1(C)O)[C@@H]1CCC[C@@H]1CN | 699,666,685 | [C][N][Branch1][=N][C@H1][C][C][C][C][C@@][Ring1][=Branch1][Branch1][C][C][O][C@@H1][C][C][C][C@@H1][Ring1][Branch1][C][N] |
COC[C@H]1[C@H]2CN([C@H](CN)c3sc(Cl)cc3I)CC[C@H]21 | 2,366,646,493 | [C][O][C][C@H1][C@H1][C][N][Branch1][P][C@H1][Branch1][Ring1][C][N][C][S][C][Branch1][C][Cl][=C][C][=Ring1][=Branch1][I][C][C][C@H1][Ring1][S][Ring1][P] |
CC(=O)N1CCN(Cc2ccccc2NC(=O)CS[C@H]2CCS(=O)(=O)C2)CC1 | 1,321,567,727 | [C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][=C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][C][C][Ring2][Ring1][=Branch2] |
CCC(CC)CNC[C@@H](C)N(C)C(=O)c1cc(C(F)F)ncn1 | 1,401,222,787 | [C][C][C][Branch1][Ring1][C][C][C][N][C][C@@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][Branch1][C][F][F][=N][C][=N][Ring1][=Branch2] |
O=C(CCCN1C(=O)/C(=C\c2cccc(Oc3ccccc3)c2)SC1=S)Nc1nccs1 | 210,732,068 | [O][=C][Branch2][Ring2][#Branch1][C][C][C][N][C][=Branch1][C][=O][/C][=Branch2][Ring1][Branch1][=C][\C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N][S][C][Ring2][Ring1][Ring2][=S][N][C][=N][C][=C][S][Ring1][Branch1] |
CC1CC(CNCC[C@H](C)NC(=O)CCn2cnc3ccccc32)C1 | 1,268,383,111 | [C][C][C][C][Branch2][Ring1][=N][C][N][C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][Ring2][Ring1][Branch2] |
C[C@H](C#N)C(=O)N1CCN(C(=O)c2cccc3c2CCC3)CC1 | 1,011,292,566 | [C][C@H1][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Branch1][C][C][Ring1][P] |
O=C(CC1CCNCC1)N1CC(C(F)F)C1 | 706,461,354 | [O][=C][Branch1][#Branch2][C][C][C][C][N][C][C][Ring1][=Branch1][N][C][C][Branch1][=Branch1][C][Branch1][C][F][F][C][Ring1][#Branch1] |
C[C@@H]1CC(CNC(=O)[C@H](C)[C@@H](C)N)C[C@@H](C)O1 | 724,271,697 | [C][C@@H1][C][C][Branch1][S][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][C@@H1][Branch1][C][C][N][C][C@@H1][Branch1][C][C][O][Ring1][S] |
COC[C@H](NC(C)=O)C(=O)N1CC[C@H](CNC(=O)c2cc([N+](=O)[O-])c(O)cc2C)[C@H]1c1cccnc1 | 1,812,025,832 | [C][O][C][C@H1][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=Branch1][C][=O][N][C][C][C@H1][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Branch1][C][O][C][=C][Ring1][#Branch2][C][C@H1][Ring2][Ring1][Ring2][C][=C][C][=C][N][=C][Ring1][=Branch1] |
COC(OC)C(=O)N1CC[C@@H](CNC(=O)CCn2nc(C)cc2C)[C@@H]1c1cccnc1 | 1,813,303,572 | [C][O][C][Branch1][Ring1][O][C][C][=Branch1][C][=O][N][C][C][C@@H1][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][C@@H1][Ring2][Ring1][C][C][=C][C][=C][N][=C][Ring1][=Branch1] |
C=C1CC(C)(C(=O)N2CC[C@]3(CCN(C(=O)[C@H](C)OC)C3)C2)C1 | 953,120,584 | [C][=C][C][C][Branch1][C][C][Branch2][Ring1][P][C][=Branch1][C][=O][N][C][C][C@][Branch2][Ring1][Ring1][C][C][N][Branch1][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][O][C][C][Ring1][O][C][Ring1][#C][C][Ring2][Ring1][=Branch1] |
CO[C@H]1C[C@@H]([C@H](O)CCC2CCOCC2)N(C(=O)OC(C)(C)C)C1 | 2,002,102,469 | [C][O][C@H1][C][C@@H1][Branch1][#C][C@H1][Branch1][C][O][C][C][C][C][C][O][C][C][Ring1][=Branch1][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring2][Ring1][=Branch1] |
CNCc1c(-c2ccsc2)nnn1C | 1,934,968,871 | [C][N][C][C][=C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][N][=N][N][Ring1][#Branch2][C] |
Cc1c(C(=O)Nc2ccccc2S(=O)(=O)N2CCCCC2)nnn1-c1ccn(C)n1 | 1,356,260,631 | [C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][N][=N][N][Ring2][Ring1][#Branch1][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1] |
CO[C@H](C)CC(=O)N(C)C1CC(Nc2cncc(C#N)n2)C1 | 1,126,913,448 | [C][O][C@H1][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Branch1][=C][N][C][=C][N][=C][C][Branch1][Ring1][C][#N][=N][Ring1][Branch2][C][Ring1][=N] |
CCOc1c(Cl)cccc1CC(=O)NC[C@H]1CCCC[C@H]1O | 188,009,406 | [C][C][O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][O] |
CCN1CCN(c2ccc(F)cc2[C@H](C)NS(=O)(=O)N2C[C@H](C)OC[C@H]2C)CC1 | 462,267,336 | [C][C][N][C][C][N][Branch2][Ring2][Ring2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C@H1][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][O][C][C@H1][Ring1][#Branch1][C][C][C][Ring2][Ring1][O] |
C[C@](NC1CCC1)(C(=O)O)c1cncc(F)c1 | 712,366,506 | [C][C@][Branch1][Branch2][N][C][C][C][C][Ring1][Ring2][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][N][=C][C][Branch1][C][F][=C][Ring1][#Branch1] |
Cn1cc([C@H]2C[C@@H](C(=O)OC(C)(C)C)CN(Cc3nnc(C(F)(F)F)s3)C2)cn1 | 1,175,474,251 | [C][N][C][=C][Branch2][Ring2][=C][C@H1][C][C@@H1][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][N][Branch2][Ring1][Ring1][C][C][=N][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][S][Ring1][=Branch2][C][Ring2][Ring1][#Branch1][C][=N][Ring2][Ring1][N] |
C[C@H](O)[C@@H](C)N1CCC[C@@]1(CNC(=O)OC(C)(C)C)C(F)(F)F | 1,977,870,528 | [C][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][N][C][C][C][C@@][Ring1][Branch1][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][F][Branch1][C][F][F] |
C[C@H](NC(=O)c1oc(C2CC2)nc1C(F)F)[C@H](O)C(F)(F)F | 1,649,321,542 | [C][C@H1][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][C][=Ring1][Branch2][C][Branch1][C][F][F][C@H1][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F] |
COC(=O)NNC(=O)Nc1cc(Cl)c(NC(=O)c2ccncc2)c(Cl)c1 | 735,174,188 | [C][O][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Branch1][C][Cl][=C][Ring1][P] |
COC(=O)[C@@H](C)CNC[C@@H]1CCOC1(C)C | 693,064,390 | [C][O][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][N][C][C@@H1][C][C][O][C][Ring1][Branch1][Branch1][C][C][C] |
COc1cccc(F)c1C(=O)N[C@@H]1CCN(CC#N)[C@@H](C)C1 | 947,322,510 | [C][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C@@H1][C][C][N][Branch1][Ring2][C][C][#N][C@@H1][Branch1][C][C][C][Ring1][#Branch2] |
N#Cc1cccc(-c2cc(C(=O)N3CCOC[C@H]3CC(N)=O)on2)c1 | 1,469,097,321 | [N][#C][C][=C][C][=C][C][Branch2][Ring1][=N][C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][O][C][C@H1][Ring1][=Branch1][C][C][Branch1][C][N][=O][O][N][=Ring1][P][=C][Ring2][Ring1][#Branch1] |
CCN(C)C(=O)N[C@H]1CC[C@@H](N(C)C)CC1 | 1,992,650,036 | [C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][C][C][C@@H1][Branch1][=Branch1][N][Branch1][C][C][C][C][C][Ring1][=Branch2] |
CC(C)NC[C@]1(C)CN([C@]2(C)C=CCC2)C1=O | 2,003,344,282 | [C][C][Branch1][C][C][N][C][C@][Branch1][C][C][C][N][Branch1][O][C@][Branch1][C][C][C][=C][C][C][Ring1][=Branch1][C][Ring1][O][=O] |
CN(C[C@H]1C[C@H]1C(=O)O)c1ccc2c(c1)OCO2 | 258,908,532 | [C][N][Branch1][N][C][C@H1][C][C@H1][Ring1][Ring1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] |
O=C(O)[C@@]1(N2CCCCO2)CCCCNCC1 | 2,305,763,480 | [O][=C][Branch1][C][O][C@@][Branch1][=Branch2][N][C][C][C][C][O][Ring1][=Branch1][C][C][C][C][N][C][C][Ring1][=C] |
Cc1ccc(Br)cc1[C@@H](CN)N1C[C@@H]2[C@H](C1)C2(F)F | 2,098,576,134 | [C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C@@H1][Branch1][Ring1][C][N][N][C][C@@H1][C@H1][Branch1][Ring2][C][Ring1][Branch1][C][Ring1][Ring2][Branch1][C][F][F] |
C[C@@H]1NCC[C@]1(O[C@@H]1CCC1(C)C)C(=O)O | 1,994,586,624 | [C][C@@H1][N][C][C][C@][Ring1][Branch1][Branch1][N][O][C@@H1][C][C][C][Ring1][Ring2][Branch1][C][C][C][C][=Branch1][C][=O][O] |
CCN(C(=O)NCc1ccccc1-c1cnn(C)c1)[C@@H]1CCCOC1 | 650,994,970 | [C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C@@H1][C][C][C][O][C][Ring1][=Branch1] |
CC(C)(C)OC(=O)N1CCC[C@H](c2noc(COc3c(Cl)cccc3Cl)n2)C1 | 761,884,488 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch2][Ring1][Branch2][C][=N][O][C][Branch1][#C][C][O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][=N][Ring1][#C][C][Ring2][Ring1][Branch1] |
C[C@@H](CC(=O)OCc1ccccc1)NC(=O)c1cccn2nccc12 | 1,544,657,119 | [C][C@@H1][Branch1][S][C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][N][N][=C][C][=C][Ring1][=Branch2][Ring1][Branch1] |
CC[C@H](N)COc1cnc(Br)cn1 | 1,882,618,685 | [C][C][C@H1][Branch1][C][N][C][O][C][=C][N][=C][Branch1][C][Br][C][=N][Ring1][#Branch1] |
C#CCN(C)CCCN1C(=O)N[C@H](CC2CCCCC2)C1=O | 925,313,375 | [C][#C][C][N][Branch1][C][C][C][C][C][N][C][=Branch1][C][=O][N][C@H1][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][=N][=O] |
CCn1c(NNC(=O)c2sc(C(C)(C)C)nc2C)nc2ccccc2c1=O | 61,375,872 | [C][C][N][C][Branch2][Ring1][=Branch2][N][N][C][=Branch1][C][=O][C][S][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][C][=Ring1][=Branch2][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch2][=O] |