smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
O[C@H]1CCO[C@H]1c1cccc2c1CCC2 | 1,934,751,079 | [O][C@H1][C][C][O][C@H1][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Branch1] |
CCO[C@]1(c2nnc(N(C)CCC(C)C)n2C[C@@H](C)NC(=O)OC(C)(C)C)CCOC1 | 1,710,435,814 | [C][C][O][C@][Branch2][Ring2][Branch2][C][=N][N][=C][Branch1][N][N][Branch1][C][C][C][C][C][Branch1][C][C][C][N][Ring1][N][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][O][C][Ring2][Ring1][N] |
C=C(C)[C@@H]1OCC[C@@H]1C(=O)N(C)C[C@@H](O)CNC(=O)c1ccncn1 | 1,756,665,773 | [C][=C][Branch1][C][C][C@@H1][O][C][C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C@@H1][Branch1][C][O][C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=N][Ring1][=Branch1] |
O=C([C@H](Cc1cccc(Br)c1)[C@@H]1CCS(=O)(=O)C1)N1CCC[C@@H](CF)C1 | 1,288,310,074 | [O][=C][Branch2][Ring1][=N][C@H1][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][N][C][C][C][C@@H1][Branch1][Ring1][C][F][C][Ring1][Branch2] |
C[C@H]1c2ccccc2C[C@H]1NC(=O)[C@]1(c2ccccc2)CCC(=O)NC1 | 618,057,280 | [C][C@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][=Branch2][N][C][=Branch1][C][=O][C@][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][Ring1][=N] |
CCOC(=O)N(C)c1ccc(N[C@H](C)C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1 | 920,062,606 | [C][C][O][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][=C][N][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][C][=C][Ring2][Ring1][=Branch2] |
CCNS(=O)(=O)[C@H]1CCN(c2nnc([C@@]3(OCC)CCOC3)n2CC2(CC)CC2)C1 | 1,710,343,100 | [C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C@H1][C][C][N][Branch2][Ring1][S][C][=N][N][=C][Branch1][=N][C@@][Branch1][Ring2][O][C][C][C][C][O][C][Ring1][Branch2][N][Ring1][=N][C][C][Branch1][Ring1][C][C][C][C][Ring1][Branch1][C][Ring2][Ring1][Branch2] |
Cc1cc(C(=O)OCc2ccc3c(c2)CC(C)(C)O3)ncc1C(N)=O | 851,457,919 | [C][C][=C][C][Branch2][Ring1][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][Branch2][=N][C][=C][Ring2][Ring1][Branch1][C][Branch1][C][N][=O] |
CC1=C(C)C[C@@H](C(=O)N[C@@H](C)CCNCCCN2CCCC2=O)CC1 | 1,715,650,641 | [C][C][=C][Branch1][C][C][C][C@@H1][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][C][N][C][C][C][N][C][C][C][C][Ring1][Branch1][=O][C][C][Ring2][Ring1][Branch2] |
Cc1ccc(N[C@H](C)Cc2ccc(Br)cc2)c(Cl)n1 | 2,137,724,354 | [C][C][=C][C][=C][Branch2][Ring1][C][N][C@H1][Branch1][C][C][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][Branch1][C][Cl][=N][Ring2][Ring1][C] |
COc1ncccc1C(=O)N1CCC[C@@]2(C1)NC(=O)NC2=O | 388,803,201 | [C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C@@][Branch1][Ring2][C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O] |
Cc1ncc(CNC[C@]2(C)CCN(C(=O)[C@@H]3CCC3(C)C)C2)cn1 | 1,380,410,782 | [C][C][=N][C][=C][Branch2][Ring1][=C][C][N][C][C@][Branch1][C][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C@@H1][C][C][C][Ring1][Ring2][Branch1][C][C][C][C][Ring1][=C][C][=N][Ring2][Ring1][#Branch1] |
O=C(CC(F)(F)C(=O)O)N1CCO[C@@]2(CCN(C(=O)c3cc(F)c(F)cc3F)C2)C1 | 1,781,581,589 | [O][=C][Branch1][=C][C][C][Branch1][C][F][Branch1][C][F][C][=Branch1][C][=O][O][N][C][C][O][C@@][Branch2][Ring1][=N][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][F][C][Ring1][S][C][Ring2][Ring1][Branch1] |
C[C@H](NC(=O)C(=O)Nc1ccccc1SC(F)F)c1cn[nH]c1 | 757,231,884 | [C][C@H1][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][Branch1][C][F][F][C][C][=N][NH1][C][=Ring1][Branch1] |
CC(C)(C)C(=O)NC[B-](F)(F)F | 230,830,330 | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][B-1][Branch1][C][F][Branch1][C][F][F] |
CN[C@H](C[C@H]1C[C@@H]1COC)c1coc(OC)n1 | 2,015,887,004 | [C][N][C@H1][Branch1][#Branch2][C][C@H1][C][C@@H1][Ring1][Ring1][C][O][C][C][=C][O][C][Branch1][Ring1][O][C][=N][Ring1][#Branch1] |
COc1ccnc(CNC[C@@H](C)CNC(=O)[C@H]2CNC(=O)N2)c1 | 1,405,691,046 | [C][O][C][=C][C][=N][C][Branch2][Ring1][Branch2][C][N][C][C@@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][C][N][C][=Branch1][C][=O][N][Ring1][=Branch1][=C][Ring2][Ring1][Branch1] |
COC(=O)[C@@H](C)CS(=O)(=O)Nc1n[nH]cc1C(N)=S | 2,127,221,522 | [C][O][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=N][NH1][C][=C][Ring1][Branch1][C][Branch1][C][N][=S] |
CC(C)c1cccc(C(=O)N2CCCCC[C@H](NCCCO)C2)n1 | 1,689,265,013 | [C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C@H1][Branch1][=Branch1][N][C][C][C][O][C][Ring1][=N][=N][Ring2][Ring1][Branch1] |
CC[C@H]1CCOC[C@@H]1NC[C@@H]1CC(F)(F)CN1 | 2,020,823,101 | [C][C][C@H1][C][C][O][C][C@@H1][Ring1][=Branch1][N][C][C@@H1][C][C][Branch1][C][F][Branch1][C][F][C][N][Ring1][#Branch1] |
O=C(CCCCN1CCOCC1)N1CCC(F)(c2ccccc2)CC1 | 360,309,336 | [O][=C][Branch1][=N][C][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][N][C][C][C][Branch1][C][F][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N] |
CCN(CC)[C@H](CNC(=O)C(=O)N1C[C@H](C)O[C@]2(CCOC2)C1)c1cccc(OC)c1 | 670,738,779 | [C][C][N][Branch1][Ring1][C][C][C@H1][Branch2][Ring1][=C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][O][C@][Branch1][#Branch1][C][C][O][C][Ring1][Branch1][C][Ring1][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2] |
C[C@@H]1CCCN1C(=O)c1ccc(-c2noc(-c3cc(-c4ccccc4Cl)[nH]n3)n2)cc1 | 545,142,913 | [C][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=N][C][=N][O][C][Branch2][Ring1][Ring1][C][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][NH1][N][=Ring1][N][=N][Ring1][P][C][=C][Ring2][Ring1][#Branch1] |
Cn1cc(CN2C[C@@H](F)C[C@H]2CNC(=O)NCc2ccnc(OC3CCOCC3)c2)cn1 | 471,932,496 | [C][N][C][=C][Branch2][Ring2][#Branch1][C][N][C][C@@H1][Branch1][C][F][C][C@H1][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][Branch1][#Branch2][O][C][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][=N][C][=N][Ring2][Ring1][#C] |
CC[C@@H](CNC(=O)c1nccc2ccsc12)NC(=O)C(C)(C)F | 1,432,733,400 | [C][C][C@@H1][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][=N][C][=C][C][C][=C][S][C][Ring1][=Branch2][=Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][F] |
CCS(=O)(=O)N1CCC[C@H](C(=O)N2CCCc3ccc(C)c(Br)c32)C1 | 1,460,755,034 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C@H1][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][Br][=C][Ring1][Branch2][Ring1][N][C][Ring2][Ring1][Ring2] |
C[C@H](CNCCCN1C(=O)CNC1=O)CNC(=O)c1cc[nH]n1 | 1,714,376,010 | [C][C@H1][Branch1][P][C][N][C][C][C][N][C][=Branch1][C][=O][C][N][C][Ring1][=Branch1][=O][C][N][C][=Branch1][C][=O][C][C][=C][NH1][N][=Ring1][Branch1] |
CC(C)c1ccccc1C[C@H](O)C[C@@H]1CCCN1C(=O)OC(C)(C)C | 2,027,462,703 | [C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Branch1][C][O][C][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
NC(=S)c1ccc(OC2CCCCCCC2)cc1Br | 721,109,651 | [N][C][=Branch1][C][=S][C][=C][C][=C][Branch1][N][O][C][C][C][C][C][C][C][C][Ring1][Branch2][C][=C][Ring1][#C][Br] |
CCc1nccnc1CN[C@H]1CO[C@@H](C)C1 | 2,211,656,275 | [C][C][C][=N][C][=C][N][=C][Ring1][=Branch1][C][N][C@H1][C][O][C@@H1][Branch1][C][C][C][Ring1][=Branch1] |
CCc1cccc(CC(=O)N(C)C[C@@H]2CCCN(C(=O)C3CC3)C2)c1 | 1,397,077,140 | [C][C][C][=C][C][=C][C][Branch2][Ring1][=C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C@@H1][C][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][Ring1][O][=C][Ring2][Ring1][#Branch1] |
CCCN(C)CC(=O)N[C@@H]1CCCN(C(=O)c2cc(C#N)c[nH]2)C1 | 1,070,597,840 | [C][C][C][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][C][#N][=C][NH1][Ring1][#Branch1][C][Ring1][#C] |
Cc1ccnc(C(=O)N[C@H](C)[C@@H](C)NC(=O)c2ncn(C)n2)n1 | 1,449,646,229 | [C][C][=C][C][=N][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][N][=C][N][Branch1][C][C][N][=Ring1][=Branch1][=N][Ring2][Ring1][=Branch1] |
CC1(C(=O)N(CCCNC(=O)[C@@]2(C)C=CCC2)C2CC2)CCOCC1 | 1,737,321,236 | [C][C][Branch2][Ring1][S][C][=Branch1][C][=O][N][Branch2][Ring1][Ring1][C][C][C][N][C][=Branch1][C][=O][C@@][Branch1][C][C][C][=C][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][C][O][C][C][Ring2][Ring1][Branch2] |
Cn1nc(-c2ccc(Cl)s2)cc1NC(=O)N1CCC(OCC2CCCCC2)CC1 | 563,584,216 | [C][N][N][=C][Branch1][O][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][C][=C][Ring1][O][N][C][=Branch1][C][=O][N][C][C][C][Branch1][O][O][C][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][=C] |
C1CN[C@]2(CN3CC4(CCC4)C3)C[C@@H]2C1 | 1,914,920,905 | [C][C][N][C@][Branch1][#C][C][N][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][Ring1][#Branch1][C][C@@H1][Ring1][O][C][Ring1][#C] |
C=CCNC(=O)CN[C@H]1CCN(C(=O)c2cc(C)nn2C)[C@@H](C)C1 | 1,754,590,701 | [C][=C][C][N][C][=Branch1][C][=O][C][N][C@H1][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][C@@H1][Branch1][C][C][C][Ring1][S] |
CCN(Cc1ccc(Cl)c(Cl)c1)C(=O)c1cnn(-c2ccccn2)c1C(F)(F)F | 615,107,236 | [C][C][N][Branch1][S][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=Branch1][C][=O][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Ring1][O][C][Branch1][C][F][Branch1][C][F][F] |
CCC1CC(N(C)S(=O)(=O)c2ccc(N)cc2Br)C1 | 2,096,919,651 | [C][C][C][C][C][Branch2][Ring1][Branch2][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][Br][C][Ring1][P] |
NC(=O)[C@@H](N[C@@H]1CCC[C@H](N)C1)c1ccccc1 | 2,217,858,735 | [N][C][=Branch1][C][=O][C@@H1][Branch1][=N][N][C@@H1][C][C][C][C@H1][Branch1][C][N][C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
Cc1cc([C@H](NN)[C@@H]2C[C@H]2C(F)(F)F)nn1C | 2,026,240,430 | [C][C][=C][C][Branch2][Ring1][Ring1][C@H1][Branch1][Ring1][N][N][C@@H1][C][C@H1][Ring1][Ring1][C][Branch1][C][F][Branch1][C][F][F][=N][N][Ring1][#C][C] |
CC1CCC(C)(CNC(=O)c2cc(-c3ccccc3Cl)[nH]n2)CC1 | 1,556,479,311 | [C][C][C][C][C][Branch1][C][C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][NH1][N][=Ring1][N][C][C][Ring2][Ring1][#Branch1] |
Cc1cnnc(OC[C@@H]2CCCC[C@H]2N)c1 | 1,899,227,720 | [C][C][=C][N][=N][C][Branch1][N][O][C][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][N][=C][Ring1][#C] |
C[C@H](NC(=O)N[C@@H]1CCCN(C(=O)OC(C)(C)C)[C@@H]1C)[C@@H](C)NC(=O)OC(C)(C)C | 1,686,551,912 | [C][C@H1][Branch2][Ring1][#C][N][C][=Branch1][C][=O][N][C@@H1][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C@@H1][Ring1][=N][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
C[C@]1(C(=O)NC[C@H]2C[C@@H](NC(=O)c3cscn3)C2)C[C@H]2CC[C@H]1C2 | 1,489,833,337 | [C][C@][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C@H1][C][C@@H1][Branch1][=N][N][C][=Branch1][C][=O][C][=C][S][C][=N][Ring1][Branch1][C][Ring1][N][C][C@H1][C][C][C@H1][Ring2][Ring1][=Branch1][C][Ring1][Branch1] |
CCSCC[C@@H](C)N(C)c1nnc(-c2cccnc2)n1CC1(N2CCOCC2)CC1 | 1,729,280,339 | [C][C][S][C][C][C@@H1][Branch1][C][C][N][Branch1][C][C][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Ring1][O][C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][=Branch2] |
O=C(CC[C@H]1CCCO1)N[C@@H]1CCCN(Cc2cncc(F)c2)CC1 | 1,440,373,352 | [O][=C][Branch1][#Branch2][C][C][C@H1][C][C][C][O][Ring1][Branch1][N][C@@H1][C][C][C][N][Branch1][=N][C][C][=C][N][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Ring1][#C] |
C[C@H](CC(=O)N(C)C[C@H]1CCN1C(=O)c1ncc[nH]1)NC(N)=O | 1,414,125,827 | [C][C@H1][Branch2][Ring1][N][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C@H1][C][C][N][Ring1][Ring2][C][=Branch1][C][=O][C][=N][C][=C][NH1][Ring1][Branch1][N][C][Branch1][C][N][=O] |
C[C@H](O)CCCN[C@H]1CC[C@H](NC(=O)[C@@H]2C[C@H]2c2ccco2)CC1 | 1,270,024,785 | [C][C@H1][Branch1][C][O][C][C][C][N][C@H1][C][C][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C@@H1][C][C@H1][Ring1][Ring1][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][P] |
COC(=O)c1cnc([C@H]2CCN(C(=O)NCC3=CCCC3)C2)s1 | 923,323,533 | [C][O][C][=Branch1][C][=O][C][=C][N][=C][Branch2][Ring1][#Branch1][C@H1][C][C][N][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][C][C][C][Ring1][Branch1][C][Ring1][=C][S][Ring2][Ring1][Ring1] |
C[C@@H]1C=CC[C@@H]2C(=O)N(N(Cc3ccc(Cl)cc3[N+](=O)[O-])C(=O)c3cccc([N+](=O)[O-])c3)C(=O)[C@H]21 | 408,688,934 | [C][C@@H1][C][=C][C][C@@H1][C][=Branch1][C][=O][N][Branch2][Ring2][=Branch2][N][Branch2][Ring1][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N+1][=Branch1][C][=O][O-1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][C][=Branch1][C][=O][C@H1][Ring2][... |
C[C@H](C[C@@H](C)NC(=O)c1conc1C1CC1)NC(=O)C=C1CCC1 | 1,718,920,583 | [C][C@H1][Branch2][Ring1][#Branch1][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][O][N][=C][Ring1][Branch1][C][C][C][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][C][C][Ring1][Ring2] |
CC[C@@H](C)N(Cc1ccccc1)C(=O)NC[C@@H]1C[C@@H]2COC[C@@H]2O1 | 926,655,124 | [C][C][C@@H1][Branch1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C@@H1][C][C@@H1][C][O][C][C@@H1][Ring1][Branch1][O][Ring1][Branch2] |
C#CCC1(C(=O)N[C@@H]2CN(C[C@@H]3CCc4ncnn43)C[C@@H]2O)CCC1 | 1,219,785,381 | [C][#C][C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C@@H1][C][N][Branch1][=C][C][C@@H1][C][C][C][=N][C][=N][N][Ring1][Branch1][Ring1][Branch2][C][C@@H1][Ring1][=C][O][C][C][C][Ring2][Ring1][=Branch1] |
C[C@H](CN(C)C(=O)[C@H]1Cc2ccccc21)Nc1ccc(C#N)nn1 | 1,120,633,692 | [C][C@H1][Branch2][Ring1][=Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][Branch2][N][C][=C][C][=C][Branch1][Ring1][C][#N][N][=N][Ring1][Branch2] |
CC(C)OC[C@H](O)CN1C[C@H](C)N(Cc2ccccc2)[C@@H](C)[C@@H]1C | 404,332,596 | [C][C][Branch1][C][C][O][C][C@H1][Branch1][C][O][C][N][C][C@H1][Branch1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][C][C][C@@H1][Ring1][#C][C] |
Cc1ccc(C(=O)NC/C=C\CNC(=O)[C@@H]2CC[C@@H](F)C2)cc1F | 1,533,565,254 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][/C][=C][\C][N][C][=Branch1][C][=O][C@@H1][C][C][C@@H1][Branch1][C][F][C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1][F] |
CCOC1CC(CNCC[C@@H]2CCCN(C(=O)C(C)(C)F)C2)C1 | 1,714,193,022 | [C][C][O][C][C][C][Branch2][Ring1][O][C][N][C][C][C@@H1][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][F][C][Ring1][N][C][Ring2][Ring1][Ring2] |
COC(=O)C=CN[C@H]1CCCS[C@@H]1C | 1,893,728,132 | [C][O][C][=Branch1][C][=O][C][=C][N][C@H1][C][C][C][S][C@@H1][Ring1][=Branch1][C] |
CC[C@@H]1N[C@H](C)C(=O)N1C[C@H]1CCCS1 | 251,322,017 | [C][C][C@@H1][N][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C@H1][C][C][C][S][Ring1][Branch1] |
C[C@H](CCCN(C)C(=O)OC(C)(C)C)N[C@@H]1CC2(CCC2)[C@H]1O | 1,994,759,821 | [C][C@H1][Branch2][Ring1][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][N][C@@H1][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C@H1][Ring1][#Branch1][O] |
CNC[C@@H]1CC[C@@H](C)CN1Cc1nccn1C | 1,946,674,032 | [C][N][C][C@@H1][C][C][C@@H1][Branch1][C][C][C][N][Ring1][#Branch1][C][C][=N][C][=C][N][Ring1][Branch1][C] |
COc1cc(CO)ccc1O[C@H](C)C(C)(C)O | 2,020,555,397 | [C][O][C][=C][C][Branch1][Ring1][C][O][=C][C][=C][Ring1][Branch2][O][C@H1][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O] |
COc1ccc([C@@H](O)CN2CCCC2)cn1 | 401,378,594 | [C][O][C][=C][C][=C][Branch1][=N][C@@H1][Branch1][C][O][C][N][C][C][C][C][Ring1][Branch1][C][=N][Ring1][=C] |
Cc1cc(N)cnc1OC[C@H]1CNC[C@H](C)C1 | 2,012,672,822 | [C][C][=C][C][Branch1][C][N][=C][N][=C][Ring1][#Branch1][O][C][C@H1][C][N][C][C@H1][Branch1][C][C][C][Ring1][#Branch1] |
CCOC(=O)N1CCC(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(F)c(C)c3)C2)CC1 | 780,181,275 | [C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring2][=Branch1][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C@H1][C][C][=Branch1][C][=O][N][Branch1][#C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][C][=C][Ring1][Branch2][C][Ring1][=C][C][C][Ring2][Ring1][O] |
C#Cc1ccc(C(=O)NC[C@H]2CCC3(CN(CCC)C3)O2)nc1 | 1,053,690,159 | [C][#C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C@H1][C][C][C][Branch1][O][C][N][Branch1][Ring2][C][C][C][C][Ring1][#Branch1][O][Ring1][O][N][=C][Ring2][Ring1][Branch1] |
Cc1nc(C[C@@H]2[C@H]3CC[C@@H]2C[C@@H](N)C3)n(C)n1 | 2,249,356,192 | [C][C][N][=C][Branch1][P][C][C@@H1][C@H1][C][C][C@@H1][Ring1][Branch1][C][C@@H1][Branch1][C][N][C][Ring1][Branch2][N][Branch1][C][C][N][=Ring1][S] |
COc1ccc(C(=O)Nc2ccc(C(=O)Nc3ccc(F)cc3OCC3CC3)s2)cc1 | 466,233,324 | [C][O][C][=C][C][=C][Branch2][Ring2][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][C][C][C][C][Ring1][Ring1][S][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][=N] |
CCOC(=O)[C@@H](F)[C@@H](N)C1CC(F)(F)C1 | 1,927,357,295 | [C][C][O][C][=Branch1][C][=O][C@@H1][Branch1][C][F][C@@H1][Branch1][C][N][C][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][=Branch1] |
CCOCCOCCN1C[C@@H]2C[C@@H]2[C@H]2C[C@@H]21 | 1,982,000,478 | [C][C][O][C][C][O][C][C][N][C][C@@H1][C][C@@H1][Ring1][Ring1][C@H1][C][C@@H1][Ring1][Ring1][Ring1][Branch2] |
CC[C@H](NC(=O)N1[C@H]2CC[C@H]1c1cncnc1C2)[C@@H]1CCCCO1 | 1,646,943,728 | [C][C][C@H1][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][C@H1][C][C][C@H1][Ring1][Branch1][C][=C][N][=C][N][=C][Ring1][=Branch1][C][Ring1][O][C@@H1][C][C][C][C][O][Ring1][=Branch1] |
CCCN(C)[C@]1(CN)C[C@]2(C)CCO[C@@H]12 | 1,933,405,446 | [C][C][C][N][Branch1][C][C][C@][Branch1][Ring1][C][N][C][C@][Branch1][C][C][C][C][O][C@@H1][Ring1][#Branch2][Ring1][=Branch1] |
COCCCCn1c(-c2ccc(Br)s2)nnc1N1CCO[C@H](COC)C1 | 1,769,659,038 | [C][O][C][C][C][C][N][C][Branch1][O][C][=C][C][=C][Branch1][C][Br][S][Ring1][=Branch1][=N][N][=C][Ring1][O][N][C][C][O][C@H1][Branch1][Ring2][C][O][C][C][Ring1][=Branch2] |
O=C(N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cc3cn[nH]c3cn1)C2)c1nc2cc([N+](=O)[O-])ccc2[nH]1 | 1,799,876,936 | [O][=C][Branch2][Ring2][Ring2][N][C@@H1][C@H1][C][O][C][C@@H1][Ring1][=Branch1][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][C][=N][NH1][C][=Ring1][Branch1][C][=N][Ring1][=Branch2][C][Ring2][Ring1][Ring1][C][=N][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][NH1][Ring1][N] |
O=C(O[C@@H]1CC[C@H]2CC[C@H]1C2)[C@@H]1NC[C@H]2C[C@H]21 | 1,947,676,498 | [O][=C][Branch1][=C][O][C@@H1][C][C][C@H1][C][C][C@H1][Ring1][#Branch1][C][Ring1][Branch1][C@@H1][N][C][C@H1][C][C@H1][Ring1][Ring1][Ring1][=Branch1] |
C#CCN1CCC[C@H](NC(=O)NC2(c3cccc(C#N)c3)CC2)C1 | 890,365,244 | [C][#C][C][N][C][C][C][C@H1][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][C][Ring1][O][C][Ring2][Ring1][Branch1] |
C[C@H]1COCC[C@H]1C(=O)N[C@H]1[C@@H]2CN(C(=O)c3c[nH]c(C#N)c3)C[C@@H]21 | 977,138,070 | [C][C@H1][C][O][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][C@@H1][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][NH1][C][Branch1][Ring1][C][#N][=C][Ring1][#Branch1][C][C@@H1][Ring1][=C][Ring1][#C] |
CC(C)[C@H](C)C[C@]1(N)C[C@H]2CCCC[C@H]2N(C(=O)OC(C)(C)C)C1 | 2,246,602,505 | [C][C][Branch1][C][C][C@H1][Branch1][C][C][C][C@][Branch1][C][N][C][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring2][Ring1][C] |
CCc1noc(C)c1CN1C[C@H]2C(CNC(=O)C3(CC)CCC3)[C@@H]2C1 | 1,369,122,127 | [C][C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][N][C][C@H1][C][Branch1][P][C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][C][C][C][C][Ring1][=Branch1][C@@H1][Ring1][=N][C][Ring1][S] |
Cc1cc(C)cc(OCC(=O)NNC(=O)c2ccc(SC(F)F)cc2)c1 | 10,370,653 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][=N][O][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][S][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][=C][Ring2][Ring1][=Branch2] |
CON(C1CCCC1)[C@H]1CCCCNC1 | 1,961,916,081 | [C][O][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C@H1][C][C][C][C][N][C][Ring1][#Branch1] |
N[C@@H]1CC[C@]12C[C@@H]2CN[C@H]1COC[C@H]1C1CC1 | 2,004,880,310 | [N][C@@H1][C][C][C@][Ring1][Ring2][C][C@@H1][Ring1][Ring1][C][N][C@H1][C][O][C][C@H1][Ring1][Branch1][C][C][C][Ring1][Ring1] |
CN(C)CC1(C(=O)N[C@H]2CC[C@H](CNCC=C(Cl)Cl)C2)CC1 | 1,734,476,015 | [C][N][Branch1][C][C][C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C@H1][C][C][C@H1][Branch1][#Branch2][C][N][C][C][=C][Branch1][C][Cl][Cl][C][Ring1][N][C][C][Ring2][Ring1][C] |
C[C@H](N)c1cccc(N2C[C@H]3C[C@H]2[C@@](C)(O)C3)n1 | 2,317,387,505 | [C][C@H1][Branch1][C][N][C][=C][C][=C][C][Branch2][Ring1][C][N][C][C@H1][C][C@H1][Ring1][Branch1][C@@][Branch1][C][C][Branch1][C][O][C][Ring1][#Branch1][=N][Ring1][#C] |
COC[C@](C)(NC(=O)CCc1cccc(N(C)C)c1)C(F)(F)F | 341,413,313 | [C][O][C][C@][Branch1][C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][Ring1][=Branch2][C][Branch1][C][F][Branch1][C][F][F] |
CCCc1noc(COC(=O)CCc2cc3ccccc3nc2O)n1 | 767,796,699 | [C][C][C][C][=N][O][C][Branch2][Ring1][Branch2][C][O][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][O][=N][Ring2][Ring1][=Branch1] |
COC[C@H]1CC[C@@]1(C(=O)O)N1CCC[C@@H]1C | 1,904,397,614 | [C][O][C][C@H1][C][C][C@@][Ring1][Ring2][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][C][C][C@@H1][Ring1][Branch1][C] |
COc1ccccc1C(=O)NCC(=O)N(C)c1cccc(C#N)c1 | 154,078,011 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2] |
CC[C@@H]1CN(Cc2cnn(C)c2)[C@@H](C)CCN1 | 224,404,159 | [C][C][C@@H1][C][N][Branch1][N][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C@@H1][Branch1][C][C][C][C][N][Ring1][#C] |
C#CCNC(=O)CN1CC[C@@](O)(CNC(=O)[C@H](CCC)C(C)C)C1 | 1,754,758,191 | [C][#C][C][N][C][=Branch1][C][=O][C][N][C][C][C@@][Branch1][C][O][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][Ring2][C][C][C][C][Branch1][C][C][C][C][Ring1][P] |
O=C(c1nccc2ccsc12)N1CCO[C@@H](CNCCC2CC2)C1 | 1,484,681,236 | [O][=C][Branch1][=C][C][=N][C][=C][C][C][=C][S][C][Ring1][=Branch2][=Ring1][Branch1][N][C][C][O][C@@H1][Branch1][#Branch2][C][N][C][C][C][C][C][Ring1][Ring1][C][Ring1][=N] |
Cc1cc(N[C@H]2CC[C@@H](O)C2)ncc1N | 1,975,005,352 | [C][C][=C][C][Branch1][N][N][C@H1][C][C][C@@H1][Branch1][C][O][C][Ring1][=Branch1][=N][C][=C][Ring1][=N][N] |
CCC[C@@H](OC)C(=O)NCC1(NC(=O)[C@@H]2CC2(C)C)CCCCC1 | 1,424,401,872 | [C][C][C][C@@H1][Branch1][Ring1][O][C][C][=Branch1][C][=O][N][C][C][Branch1][#C][N][C][=Branch1][C][=O][C@@H1][C][C][Ring1][Ring1][Branch1][C][C][C][C][C][C][C][C][Ring1][=C] |
CN(c1nnc(C(=O)N2CCCC2)n1CC1CCC(C(F)(F)F)CC1)[C@@H]1CCOC1 | 1,768,529,946 | [C][N][Branch2][Ring2][Branch2][C][=N][N][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][N][Ring1][N][C][C][C][C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][#Branch2][C@@H1][C][C][O][C][Ring1][Branch1] |
CC1(C)C[C@@H]([C@@](O)(CN)C2CC2)C(C)(C)O1 | 167,935,620 | [C][C][Branch1][C][C][C][C@@H1][Branch1][=C][C@@][Branch1][C][O][Branch1][Ring1][C][N][C][C][C][Ring1][Ring1][C][Branch1][C][C][Branch1][C][C][O][Ring1][#C] |
CC[C@@H](N)[C@@](C)(OCc1cccs1)C(=O)O | 1,919,378,446 | [C][C][C@@H1][Branch1][C][N][C@@][Branch1][C][C][Branch1][#Branch2][O][C][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][O] |
COc1nn([C@H]2CCC[C@H]2C)cc1C(=O)O | 2,243,630,241 | [C][O][C][=N][N][Branch1][=Branch2][C@H1][C][C][C][C@H1][Ring1][Branch1][C][C][=C][Ring1][O][C][=Branch1][C][=O][O] |
CCc1nc(=N[C@@H]2CO[C@@H](C3CC3)C2)[nH]s1 | 1,978,042,275 | [C][C][C][=N][C][=Branch1][S][=N][C@@H1][C][O][C@@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][Branch2][NH1][S][Ring1][=C] |
CC(=O)C(C)(C)CN1C[C@H](O)CCC12CCC2 | 2,006,119,114 | [C][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][N][C][C@H1][Branch1][C][O][C][C][C][Ring1][#Branch1][C][C][C][Ring1][Ring2] |