smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
COc1ccc(NNC(=O)[C@H](OC)C2CCC2)c(C(F)(F)F)c1 | 857,266,987 | [C][O][C][=C][C][=C][Branch2][Ring1][C][N][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][O][C][C][C][C][C][Ring1][Ring2][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring2][Ring1][Branch1] |
CCO[C@@H]1C[C@@H]1C(=O)N[C@@H]1CC[C@@H]2C[C@@H]2C1 | 648,668,604 | [C][C][O][C@@H1][C][C@@H1][Ring1][Ring1][C][=Branch1][C][=O][N][C@@H1][C][C][C@@H1][C][C@@H1][Ring1][Ring1][C][Ring1][#Branch1] |
CS[C@@H]1CC[C@@H](N(C)CC(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)C1 | 1,322,786,553 | [C][S][C@@H1][C][C][C@@H1][Branch2][Ring2][Branch1][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][#C][C][Ring2][Ring1][O] |
CN(C)CCNC[C@H](O)C[C@@]12CCC[C@@H]1CC2 | 2,251,211,907 | [C][N][Branch1][C][C][C][C][N][C][C@H1][Branch1][C][O][C][C@@][C][C][C][C@@H1][Ring1][Branch1][C][C][Ring1][#Branch1] |
CCc1nn(C)c(C[C@H](O)[C@@H]2C[C@@H]2[C@H]2C[C@H]2C)c1Br | 716,432,337 | [C][C][C][=N][N][Branch1][C][C][C][Branch1][P][C][C@H1][Branch1][C][O][C@@H1][C][C@@H1][Ring1][Ring1][C@H1][C][C@H1][Ring1][Ring1][C][=C][Ring1][S][Br] |
C[C@H]1CN(C(=O)CCc2cnn[nH]2)C[C@H]1CNc1cnc(C#N)cn1 | 1,065,911,762 | [C][C@H1][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][C][=C][N][=N][NH1][Ring1][Branch1][C][C@H1][Ring1][=C][C][N][C][=C][N][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2] |
CCC1CC(C[C@H](N)C2(NC(=O)OC(C)(C)C)CCC(C)CC2)C1 | 2,018,514,692 | [C][C][C][C][C][Branch2][Ring1][P][C][C@H1][Branch1][C][N][C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C][Ring1][#C][C][Ring2][Ring1][=Branch1] |
Cc1c[nH]cc1C(=O)NCC[C@@H]1CCN(CC[C@@H]2CCCCO2)C1 | 1,366,851,160 | [C][C][=C][NH1][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C@@H1][C][C][N][Branch1][O][C][C][C@@H1][C][C][C][C][O][Ring1][=Branch1][C][Ring1][=N] |
COc1cc(OCc2nnc3n2CCC3)ccc1CBr | 2,282,775,725 | [C][O][C][=C][C][Branch1][#C][O][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Branch1][=C][C][=C][Ring1][S][C][Br] |
C[C@@H](C(=O)NCCCNC(=O)/C=C\c1ccccc1)c1cccnc1 | 492,853,301 | [C][C@@H1][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][N][C][=Branch1][C][=O][/C][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1] |
CC(C)CC[C@H](O)[C@@]1(C)COC[C@@H]1N | 695,605,915 | [C][C][Branch1][C][C][C][C][C@H1][Branch1][C][O][C@@][Branch1][C][C][C][O][C][C@@H1][Ring1][=Branch1][N] |
Cc1cocc1[C@H](N)[C@@]1(O)[C@H]2[C@H]3C[C@@H]1C[C@H]32 | 1,988,990,162 | [C][C][=C][O][C][=C][Ring1][Branch1][C@H1][Branch1][C][N][C@@][Branch1][C][O][C@H1][C@H1][C][C@@H1][Ring1][=Branch1][C][C@H1][Ring1][Branch1][Ring1][=Branch1] |
C[C@H](F)CN=c1[nH]c(C2CCC2)ncc1N | 2,244,412,270 | [C][C@H1][Branch1][C][F][C][N][=C][NH1][C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][=N][C][=C][Ring1][#Branch2][N] |
CC[C@@H]1N(C(=O)OC(C)(C)C)CC[C@]1(NCc1ccoc1)C(=O)O | 2,306,610,266 | [C][C][C@@H1][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][C@][Ring1][N][Branch1][#Branch2][N][C][C][C][=C][O][C][=Ring1][Branch1][C][=Branch1][C][=O][O] |
CC(C)C(C)(C)C[C@H](N)[C@H](C)C1CCN(C(=O)OC(C)(C)C)CC1 | 2,014,439,895 | [C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][C@H1][Branch1][C][N][C@H1][Branch1][C][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N] |
COC(=O)CC1CC(NC(=O)[C@H](C)Oc2ccc(SC)cc2)C1 | 927,939,895 | [C][O][C][=Branch1][C][=O][C][C][C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][O][C][=C][C][=C][Branch1][Ring1][S][C][C][=C][Ring1][Branch2][C][Ring2][Ring1][C] |
C[C@H]1CCN(Cc2ccccc2)CCN1[C@@]1(C(=O)O)CC[C@H](NC(=O)OC(C)(C)C)C1 | 2,305,245,750 | [C][C@H1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Ring1][=C][C@@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][S] |
C[C@H]1C[C@@H](C)CN(CCCNC(=O)C(=O)Nc2cnn(CC(=O)NC3CCCC3)c2)C1 | 490,388,806 | [C][C@H1][C][C@@H1][Branch1][C][C][C][N][Branch2][Ring2][Ring2][C][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][=Ring1][=C][C][Ring2][Ring1][=C] |
C[C@H](c1ccc(NC(=O)OC(C)(C)C)cc1)[C@@H](N)Cc1cn(C)nn1 | 407,660,115 | [C][C@H1][Branch2][Ring1][=Branch2][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][=C][C@@H1][Branch1][C][N][C][C][=C][N][Branch1][C][C][N][=N][Ring1][=Branch1] |
c1cc(OCc2noc(C3CC3)n2)ccc1N[C@@H]1CC[C@@H]1C1CCC1 | 800,982,562 | [C][=C][C][Branch1][P][O][C][C][=N][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][Branch2][=C][C][=C][Ring1][S][N][C@@H1][C][C][C@@H1][Ring1][Ring2][C][C][C][C][Ring1][Ring2] |
Cn1cc(CCNC(=O)[C@H](CC(N)=O)NC(=O)c2ccccc2F)c2ccc(F)cc21 | 1,639,136,805 | [C][N][C][=C][Branch2][Ring1][#C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring2][Ring1][=C] |
CCN(CCNC[C@H]1COc2ccccc2O1)C(=O)C1CCCCC1 | 1,268,431,151 | [C][C][N][Branch2][Ring1][Ring1][C][C][N][C][C@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1] |
CN=c1[nH]c(C(C)(C)C)nc(-c2nc(Br)cn2C)c1C | 2,160,651,025 | [C][N][=C][NH1][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][C][Branch1][N][C][=N][C][Branch1][C][Br][=C][N][Ring1][=Branch1][C][=C][Ring1][P][C] |
CO[C@@H]1C[C@H]1CNCCCn1ccnc1C | 1,896,312,450 | [C][O][C@@H1][C][C@H1][Ring1][Ring1][C][N][C][C][C][N][C][=C][N][=C][Ring1][Branch1][C] |
Cc1cccc(CNc2c[nH]nc2N)n1 | 51,575,457 | [C][C][=C][C][=C][C][Branch1][O][C][N][C][=C][NH1][N][=C][Ring1][Branch1][N][=N][Ring1][=C] |
C[C@@H](O)c1ccc(S[C@H]2CCOC2)nn1 | 1,931,778,515 | [C][C@@H1][Branch1][C][O][C][=C][C][=C][Branch1][=Branch2][S][C@H1][C][C][O][C][Ring1][Branch1][N][=N][Ring1][N] |
CC[C@@H](C(=O)NNC(=O)Nc1cc(C(=O)OC)c(F)cc1F)c1ccccc1 | 755,850,290 | [C][C][C@@H1][Branch2][Ring1][S][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][Branch1][C][F][C][=C][Ring1][O][F][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CC(C)N(CCCO)C(=O)[C@@H](C)C1CC1 | 163,820,147 | [C][C][Branch1][C][C][N][Branch1][Branch1][C][C][C][O][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][C][C][Ring1][Ring1] |
Cc1ccc2c(c1)CN([C@H](C)C(=O)N(C)CCC#N)CCO2 | 285,544,383 | [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][N][Branch1][P][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][#N][C][C][O][Ring2][Ring1][C] |
Cc1cc(C)nc(CN[C@@H]2CCNCC23CC3)n1 | 2,065,978,081 | [C][C][=C][C][Branch1][C][C][=N][C][Branch1][#C][C][N][C@@H1][C][C][N][C][C][Ring1][=Branch1][C][C][Ring1][Ring1][=N][Ring1][P] |
C[C@@H]1CCCN(S(=O)(=O)c2cc(C(=O)O[C@H](C)C(=O)NC[C@H]3CCCO3)n(C)c2)C1 | 734,190,698 | [C][C@@H1][C][C][C][N][Branch2][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C@H1][C][C][C][O][Ring1][Branch1][N][Branch1][C][C][C][=Ring2][Ring1][Ring2][C][Ring2][Ring1][=N] |
O=C(Cc1ccccn1)N1CCC(OC2CCN(C(=O)Cn3cccc([N+](=O)[O-])c3=O)CC2)CC1 | 1,837,977,710 | [O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][N][C][C][C][Branch2][Ring2][Ring1][O][C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Ring1][=Branch2][=O][C][C][Ring2][Ring1][Ring1][C][C][Ring2][Ring1][#Branch2] |
CN(C)C(=O)CCCNc1cccc(F)c1N | 390,110,173 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N] |
CCC[C@H](C)[C@@H](N)CCCC1CCN(C(=O)OC(C)(C)C)CC1 | 2,243,505,816 | [C][C][C][C@H1][Branch1][C][C][C@@H1][Branch1][C][N][C][C][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N] |
Cc1nccn1[C@@H]1CCC(F)(F)[C@@H]1O | 1,931,238,573 | [C][C][=N][C][=C][N][Ring1][Branch1][C@@H1][C][C][C][Branch1][C][F][Branch1][C][F][C@@H1][Ring1][#Branch1][O] |
Cc1cc([C@@H]2CCCN2CCI)no1 | 365,381,535 | [C][C][=C][C][Branch1][O][C@@H1][C][C][C][N][Ring1][Branch1][C][C][I][=N][O][Ring1][=N] |
CN(C[C@@H]1C[C@@H](O)CCN1)[C@@H]1CCCC1(C)C | 1,910,308,897 | [C][N][Branch1][=N][C][C@@H1][C][C@@H1][Branch1][C][O][C][C][N][Ring1][#Branch1][C@@H1][C][C][C][C][Ring1][Branch1][Branch1][C][C][C] |
CC(=O)NC1CCC(N(C)c2nnc(C(C)C)n2Cc2ccc(C[S@@](C)=O)cc2)CC1 | 1,359,410,418 | [C][C][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring2][Ring2][N][Branch1][C][C][C][=N][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][N][Ring1][Branch2][C][C][=C][C][=C][Branch1][#Branch1][C][S@@][Branch1][C][C][=O][C][=C][Ring1][#Branch2][C][C][Ring2][Ring1][O] |
Cc1nc2c(cnn2C(C)C)cc1C(=O)NCC[C@H]1CCCOC1 | 529,598,488 | [C][C][=N][C][=C][Branch1][O][C][=N][N][Ring1][Branch1][C][Branch1][C][C][C][C][=C][Ring1][N][C][=Branch1][C][=O][N][C][C][C@H1][C][C][C][O][C][Ring1][=Branch1] |
COC[C@@]1(Oc2nc(C)co2)CCCNCC1 | 1,946,458,719 | [C][O][C][C@@][Branch1][N][O][C][=N][C][Branch1][C][C][=C][O][Ring1][=Branch1][C][C][C][N][C][C][Ring1][=C] |
CCn1cc(CC(=O)NC/C=C\CN[C@@H](C)c2cccc(C)c2)cn1 | 1,497,723,371 | [C][C][N][C][=C][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C][/C][=C][\C][N][C@@H1][Branch1][C][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=N][Ring2][Ring1][#Branch1] |
O=S(=O)(CCN1CC[C@@H](OC(F)F)C1)N1CCOCC1 | 2,238,923,858 | [O][=S][=Branch1][C][=O][Branch2][Ring1][C][C][C][N][C][C][C@@H1][Branch1][#Branch1][O][C][Branch1][C][F][F][C][Ring1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1] |
C[C@@H](N)C(=O)c1c2ccccc2nn1C | 885,883,789 | [C][C@@H1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][N][Ring1][=Branch2][C] |
CCN(CC)CC(=O)c1ccc(C)nc1 | 687,794,881 | [C][C][N][Branch1][Ring1][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1] |
CC[C@@H]1CC[C@@H](CN[C@H]2CCNCC2(F)F)O1 | 2,301,074,262 | [C][C][C@@H1][C][C][C@@H1][Branch1][#C][C][N][C@H1][C][C][N][C][C][Ring1][=Branch1][Branch1][C][F][F][O][Ring1][#C] |
CNCc1cc(Br)cc(F)c1OCC1(C)CCCCC1 | 2,143,853,990 | [C][N][C][C][=C][C][Branch1][C][Br][=C][C][Branch1][C][F][=C][Ring1][Branch2][O][C][C][Branch1][C][C][C][C][C][C][C][Ring1][#Branch1] |
O=C(Nc1ccccc1-c1nc[nH]n1)c1ccc(S(=O)(=O)N2CCC(O)CC2)cc1 | 1,623,335,920 | [O][=C][Branch1][P][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][=C][NH1][N][=Ring1][Branch1][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][=C][Ring1][S] |
COc1ccccc1C(=O)NN=C1CCOc2ccc([N+](=O)[O-])cc21 | 788,430,017 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][N][=C][C][C][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][Ring1][=N] |
CSCc1ccc(Cn2c(C(=O)NC(C)C)nnc2N2CCN(C3CCC3)CC2)cc1 | 1,620,246,742 | [C][S][C][C][=C][C][=C][Branch2][Ring2][Branch1][C][N][C][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=N][N][=C][Ring1][O][N][C][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][C][C][Ring1][#Branch2][C][=C][Ring2][Ring1][N] |
COc1cccc([C@H](CNC(=O)N2CCC[C@H](c3nnc(S)n3C(C)C)C2)OC)c1 | 1,687,149,370 | [C][O][C][=C][C][=C][C][Branch2][Ring2][=Branch1][C@H1][Branch2][Ring1][S][C][N][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][S][C][=N][N][=C][Branch1][C][S][N][Ring1][=Branch1][C][Branch1][C][C][C][C][Ring1][#C][O][C][=C][Ring2][Ring1][N] |
CCCCNC(=O)CN[C@H]1C[C@H](NC(=O)c2ccccc2C(C)C)C1 | 1,713,159,537 | [C][C][C][C][N][C][=Branch1][C][=O][C][N][C@H1][C][C@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][C][Ring1][S] |
CO[C@@H]1COCC[C@H]1CC(=O)NC(C)(C)COCc1ccccc1 | 451,622,455 | [C][O][C@@H1][C][O][C][C][C@H1][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]3C[C@H]2[C@@H]1[C@@H]3NC1CN(C(=O)OCc2ccccc2)C1 | 397,251,152 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C@@H1][C][C@H1][C][C@H1][Ring1][Branch1][C@@H1][Ring1][Branch2][C@@H1][Ring1][Branch1][N][C][C][N][Branch1][#C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C] |
NCC1([C@@H](O)c2ncccc2Cl)CCC1 | 1,959,608,521 | [N][C][C][Branch1][=C][C@@H1][Branch1][C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][C][Ring1][=N] |
Cc1ccccc1CN1CC[C@@H](OCC(=O)N2CCCCCC2)C1 | 1,849,434,215 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][C@@H1][Branch1][S][O][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][C][Ring1][S] |
C=C(C)[C@@H]1OCCC[C@@H]1C(=O)N[C@@H]1CN(CC#CC)C[C@H]1OC | 1,082,217,766 | [C][=C][Branch1][C][C][C@@H1][O][C][C][C][C@@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][C][N][Branch1][Branch1][C][C][#C][C][C][C@H1][Ring1][=Branch2][O][C] |
C[C@@]1(CNCCCF)CCN(C(=O)Cc2cccc3cccnc23)C1 | 1,733,434,722 | [C][C@@][Branch1][#Branch1][C][N][C][C][C][F][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][Ring2][Ring1][Branch2] |
C[C@H]1CC[C@@H](CN(C)Cc2cccn2C)NC1 | 2,004,183,993 | [C][C@H1][C][C][C@@H1][Branch1][#C][C][N][Branch1][C][C][C][C][=C][C][=C][N][Ring1][Branch1][C][N][C][Ring1][S] |
CCN[C@H](C=C1CCC1)[C@](C)(O)[C@@H]1CCOC1 | 2,022,664,228 | [C][C][N][C@H1][Branch1][Branch2][C][=C][C][C][C][Ring1][Ring2][C@][Branch1][C][C][Branch1][C][O][C@@H1][C][C][O][C][Ring1][Branch1] |
O=C(NC[C@@H]1CCCN(c2nccn3cnnc23)C1)N1CCCN(c2nccs2)CC1 | 431,662,899 | [O][=C][Branch2][Ring1][#Branch2][N][C][C@@H1][C][C][C][N][Branch1][=C][C][=N][C][=C][N][C][=N][N][=C][Ring1][=Branch2][Ring1][Branch1][C][Ring1][#C][N][C][C][C][N][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][C][Ring1][N] |
CC(C)n1[nH]cnc1=NC(=O)C(=O)N1CCC[C@](O)(C2CC2)C1 | 658,568,121 | [C][C][Branch1][C][C][N][NH1][C][=N][C][Ring1][Branch1][=N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C@][Branch1][C][O][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][#Branch2] |
CSC[C@H](NC(=O)Cc1csc2sc(C)cc12)C(=O)O | 910,871,227 | [C][S][C][C@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=C][S][C][S][C][Branch1][C][C][=C][C][Ring1][=Branch2][=Ring1][=Branch1][C][=Branch1][C][=O][O] |
CO[C@H](C)CCC(=O)N1CCC[C@@H]1CN(C)Cc1csc(C)n1 | 1,377,638,019 | [C][O][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][N][Branch1][C][C][C][C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1] |
C[C@@H](CCS(C)(=O)=O)NC(=O)C(=O)Nc1ccc(C(=O)NCc2ccccc2F)cc1 | 475,466,530 | [C][C@@H1][Branch1][O][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][Ring1][P] |
C[C@H](O)c1ccc(NC(=O)[C@@]2(NC(=O)OC(C)(C)C)C[C@H]2C)cc1 | 2,010,339,530 | [C][C@H1][Branch1][C][O][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C@@][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C@H1][Ring1][O][C][C][=C][Ring2][Ring1][Branch1] |
C[C@H](NC(=O)CN1CC[C@H](F)C1)c1ccco1 | 1,968,736,840 | [C][C@H1][Branch1][P][N][C][=Branch1][C][=O][C][N][C][C][C@H1][Branch1][C][F][C][Ring1][=Branch1][C][=C][C][=C][O][Ring1][Branch1] |
Cc1nccn1[C@@H](C)C(=O)N1CCO[C@]2(CCN(C(=O)c3cccc4c3cnn4C)C2)C1 | 1,778,032,997 | [C][C][=N][C][=C][N][Ring1][Branch1][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][O][C@][Branch2][Ring1][N][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][Ring1][Branch1][C][C][Ring1][P][C][Ring2][Ring1][=Branch1] |
CCOC(=O)N(C)CCCC(=O)N1CC[C@H](C(F)(F)F)[C@@H](NC(=O)OC(C)(C)C)C1 | 1,616,659,872 | [C][C][O][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring2][Ring1][C] |
CCc1ccccc1OCc1nnc(N2CC[C@H](C)[C@@H](OC)C2)n1C[C@](C)(O)C1CC1 | 1,727,413,454 | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=N][N][=C][Branch1][S][N][C][C][C@H1][Branch1][C][C][C@@H1][Branch1][Ring1][O][C][C][Ring1][=Branch2][N][Ring1][=C][C][C@][Branch1][C][C][Branch1][C][O][C][C][C][Ring1][Ring1] |
C/C(=C/C(=O)N1CC[C@](C)(CNC(=O)Cc2ccc(C)o2)C1)C1CC1 | 1,299,594,697 | [C][/C][=Branch2][Ring2][Ring2][=C][/C][=Branch1][C][=O][N][C][C][C@][Branch1][C][C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][C][Ring1][P][C][C][C][Ring1][Ring1] |
CC(C)N1C(=O)CC(=O)[C@H]1[C@@H]1C=CCCC1 | 1,939,977,318 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=Branch1][C][=O][C@H1][Ring1][#Branch1][C@@H1][C][=C][C][C][C][Ring1][=Branch1] |
C[C@H](OC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)[C@H]1CCCCN1C(=O)OC(C)(C)C | 754,681,541 | [C][C@H1][Branch2][Ring1][=C][O][C][=Branch1][C][=O][C][N][C][=N][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C][C@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
CC(C)(C)[C@H](O)C[C@H](CO)NC(=O)c1nc(-c2cccs2)n(-c2ccc(F)cc2)n1 | 511,954,490 | [C][C][Branch1][C][C][Branch1][C][C][C@H1][Branch1][C][O][C][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=Ring1][P] |
Cc1c(CN)ccc(=O)n1C[C@@H]1CC12CCC2 | 2,015,527,196 | [C][C][=C][Branch1][Ring1][C][N][C][=C][C][=Branch1][C][=O][N][Ring1][=Branch2][C][C@@H1][C][C][Ring1][Ring1][C][C][C][Ring1][Ring2] |
CC(C)c1cc(C(=O)N2CC[C@]3(C2)CN(C(=O)[C@H](C)n2cccc2C=O)CCO3)n[nH]1 | 1,780,293,949 | [C][C][Branch1][C][C][C][=C][C][Branch2][Ring2][#Branch2][C][=Branch1][C][=O][N][C][C][C@][Branch1][Ring2][C][Ring1][Branch1][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=C][C][=C][Ring1][Branch1][C][=O][C][C][O][Ring2][Ring1][C][=N][NH1][Ring2][Ring1][N] |
CC(=O)N(C)[C@@H](C)C(=O)N1CCCC[C@@H]1C1CCN(C(=O)c2cc3n(n2)CCCO3)CC1 | 1,827,690,910 | [C][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][C][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][C][O][Ring1][#Branch1][C][C][Ring1][P] |
Cc1ccncc1C(=O)N[C@H]1CCN(CCOCC(C)C)[C@H](C)C1 | 1,484,970,453 | [C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][C][C][N][Branch1][#Branch2][C][C][O][C][C][Branch1][C][C][C][C@H1][Branch1][C][C][C][Ring1][=C] |
CC(C)CNC[C@@H]1CC[C@@H]1Oc1cnn(C)c1 | 2,023,826,572 | [C][C][Branch1][C][C][C][N][C][C@@H1][C][C][C@@H1][Ring1][Ring2][O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1] |
O=C(O)[C@@H](CCF)Nc1ncc2ccccc2n1 | 2,057,433,899 | [O][=C][Branch1][C][O][C@@H1][Branch1][Ring2][C][C][F][N][C][=N][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2] |
O=C(CCCCNC(=O)OCc1ccccc1)Nc1cccn(CC(F)(F)F)c1=O | 1,525,857,248 | [O][=C][Branch2][Ring1][Ring2][C][C][C][C][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][O][=O] |
COc1ccc(C(=O)N2CC[C@@]3(CN(C(=O)c4ccc5ncncc5c4)CCO3)C2)nn1 | 1,779,897,238 | [C][O][C][=C][C][=C][Branch2][Ring2][=N][C][=Branch1][C][=O][N][C][C][C@@][Branch2][Ring1][=C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][N][=C][N][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][C][O][Ring2][Ring1][C][C][Ring2][Ring1][=Branch1][N][=N][Ring2][Ring1][=C] |
CN(CCOCCN(C)c1cnc(C#N)cn1)C(=O)c1ccc[nH]1 | 1,091,874,672 | [C][N][Branch2][Ring1][=Branch1][C][C][O][C][C][N][Branch1][C][C][C][=C][N][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C][=C][NH1][Ring1][Branch1] |
COCC(C)(C)CN[C@H](CC(C)C)C(N)=O | 2,242,634,285 | [C][O][C][C][Branch1][C][C][Branch1][C][C][C][N][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Branch1][C][N][=O] |
Cc1cc(C(=O)NCCc2csc(-c3ccc(Cl)cc3)n2)c(C)n1CC(F)(F)F | 677,620,870 | [C][C][=C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][C][=C][S][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][Ring1][N][=C][Branch1][C][C][N][Ring2][Ring1][#Branch1][C][C][Branch1][C][F][Branch1][C][F][F] |
CCCC1(CNC(=O)[C@H]2C=C[C@@H](N)C2)CCC1 | 391,962,194 | [C][C][C][C][Branch1][P][C][N][C][=Branch1][C][=O][C@H1][C][=C][C@@H1][Branch1][C][N][C][Ring1][=Branch1][C][C][C][Ring1][=C] |
C/C=C\CNC(=O)C[C@@H](CN)CC(C)C | 384,943,251 | [C][/C][=C][\C][N][C][=Branch1][C][=O][C][C@@H1][Branch1][Ring1][C][N][C][C][Branch1][C][C][C] |
CS(=O)(=O)N[C@@H]1CCCC[C@H]1NC(=O)NCc1ccncc1OC[C@@H]1CCOC1 | 514,125,660 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][O][C][C@@H1][C][C][O][C][Ring1][Branch1] |
CCO[C@]1(c2nnc(N(C)C[C@@H]3CCN(C(C)=O)C3)n2C[C@H](C)SC)CCOC1 | 1,616,161,649 | [C][C][O][C@][Branch2][Ring2][Branch1][C][=N][N][=C][Branch2][Ring1][Ring2][N][Branch1][C][C][C][C@@H1][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][Ring1][Branch2][N][Ring1][S][C][C@H1][Branch1][C][C][S][C][C][C][O][C][Ring2][Ring1][#Branch2] |
Cc1cc2occ(CC(=O)NCC3(C4CC4)CC3)c2cc1C(C)C | 1,357,267,469 | [C][C][=C][C][O][C][=C][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][Ring1][=Branch1][C][=Ring1][S][C][=C][Ring2][Ring1][Ring2][C][Branch1][C][C][C] |
CN([C@H](CN)c1cnsc1)[C@@H]1CCSC1 | 712,871,413 | [C][N][Branch1][=N][C@H1][Branch1][Ring1][C][N][C][C][=N][S][C][=Ring1][Branch1][C@@H1][C][C][S][C][Ring1][Branch1] |
C[C@H]1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2Cc2ccc(F)c(F)c2)C1 | 1,693,721,885 | [C][C@H1][C][C][N][Branch2][Ring2][N][C][=N][N][=C][Branch2][Ring1][Ring1][C@H1][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][O][Ring1][#Branch2][N][Ring1][#C][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][Ring2][Ring1][=N] |
CCOC1(CN[C@@H]2C[C@H]3CC[C@@]2(CO)C3)CC1 | 1,998,107,409 | [C][C][O][C][Branch2][Ring1][C][C][N][C@@H1][C][C@H1][C][C][C@@][Ring1][=Branch1][Branch1][Ring1][C][O][C][Ring1][#Branch1][C][C][Ring1][=C] |
COC[C@@H]1C[C@@H]1Cn1cnc2c1C[C@@H](C)NC2 | 2,015,839,705 | [C][O][C][C@@H1][C][C@@H1][Ring1][Ring1][C][N][C][=N][C][=C][Ring1][Branch1][C][C@@H1][Branch1][C][C][N][C][Ring1][#Branch1] |
Cc1cc(C(=O)COC(=O)C2(N3CCOCC3)CCC2)c(C)n1Cc1ccc(F)cc1 | 769,814,476 | [C][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][#Branch2][=C][Branch1][C][C][N][Ring2][Ring1][=Branch1][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] |
O=C(NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@H](O)Cc3ccccc3)C[C@@H]21)c1cc(F)cc([N+](=O)[O-])c1 | 1,790,133,676 | [O][=C][Branch2][Ring2][Branch1][N][C][C@@H1][O][C][C@@H1][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C@H1][Branch1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Ring1][P][Ring2][Ring1][Ring2][C][=C][C][Branch1][C][F][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2] |
CO[C@@H]1CN[C@]2(CCOc3ccccc32)OC1 | 2,252,788,650 | [C][O][C@@H1][C][N][C@][Branch1][=C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][O][C][Ring1][#C] |
CC[C@@H](C(=O)N[C@]12CCC[C@@H]1N(C(=O)CC(N)=O)CC2)N(C)C | 1,735,357,140 | [C][C][C@@H1][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C@][C][C][C][C@@H1][Ring1][Branch1][N][Branch1][O][C][=Branch1][C][=O][C][C][Branch1][C][N][=O][C][C][Ring1][=C][N][Branch1][C][C][C] |
CNC(=O)[C@@H](C)CN(C)c1nnc(COc2ccc(C)c(C)c2)n1C[C@H]1COCCO1 | 1,696,914,288 | [C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][N][Branch1][C][C][C][=N][N][=C][Branch1][P][C][O][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][N][Ring1][#C][C][C@H1][C][O][C][C][O][Ring1][=Branch1] |
COc1cncc(CN2CC3(CC3)NC[C@@H]2C)c1 | 2,068,306,974 | [C][O][C][=C][N][=C][C][Branch1][P][C][N][C][C][Branch1][Branch1][C][C][Ring1][Ring1][N][C][C@@H1][Ring1][Branch2][C][=C][Ring1][S] |
CCN(Cc1ccc(C(=O)OC2CCN(C=O)CC2)cc1)C(C)C | 805,906,378 | [C][C][N][Branch2][Ring1][=C][C][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][O][C][C][C][N][Branch1][Ring1][C][=O][C][C][Ring1][Branch2][C][=C][Ring1][P][C][Branch1][C][C][C] |