smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
CCC[C@](C)(O)C(=O)NC1C[C@@H]2CC[C@H](C1)N2Cc1ccccc1 | 125,711,603 | [C][C][C][C@][Branch1][C][C][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C@@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CCCCN(CCN)C(=O)c1ccncc1C | 310,216,457 | [C][C][C][C][N][Branch1][Ring2][C][C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C] |
CC[C@@H]1CC[C@@H](N=c2[nH]nc([C@@H](C)NC)o2)C1 | 2,025,597,585 | [C][C][C@@H1][C][C][C@@H1][Branch1][P][N][=C][NH1][N][=C][Branch1][#Branch1][C@@H1][Branch1][C][C][N][C][O][Ring1][=Branch2][C][Ring1][#C] |
CCn1ccc(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)[C@@H](C)CC(C)C)c1C | 1,409,195,458 | [C][C][N][C][=C][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C@@H1][C][C@H1][Ring1][Branch1][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][C][Branch1][C][C][C][=C][Ring2][Ring1][=Branch1][C] |
C[C@H]1C[C@@H](CS[C@H]2CCNC2)CN1 | 2,241,944,961 | [C][C@H1][C][C@@H1][Branch1][#Branch2][C][S][C@H1][C][C][N][C][Ring1][Branch1][C][N][Ring1][N] |
CC(C)[C@](C)([C@@H](C)O)N1CC(CF)C1 | 1,889,161,107 | [C][C][Branch1][C][C][C@][Branch1][C][C][Branch1][=Branch1][C@@H1][Branch1][C][C][O][N][C][C][Branch1][Ring1][C][F][C][Ring1][=Branch1] |
O=C(NCc1ccn2ccnc2c1)N[C@H]1CCSC2(CCC2)C1 | 921,488,374 | [O][=C][Branch1][S][N][C][C][C][=C][N][C][=C][N][=C][Ring1][Branch1][C][=Ring1][=Branch2][N][C@H1][C][C][S][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][Ring1][=Branch2] |
Cc1ccn(C)c1C(=O)N[C@@H](CNC(=O)[C@H](C)C1CC1)C1CCCC1 | 1,379,552,059 | [C][C][C][=C][N][Branch1][C][C][C][=Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][S][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][C][C][Ring1][Ring1][C][C][C][C][C][Ring1][Branch1] |
C[C@@H]1Cc2cc([C@@](C)(N)CC(N)=O)ccc2O1 | 2,016,307,412 | [C][C@@H1][C][C][=C][C][Branch1][=C][C@@][Branch1][C][C][Branch1][C][N][C][C][Branch1][C][N][=O][=C][C][=C][Ring1][=N][O][Ring1][S] |
C[C@@H]1CC[C@H](CNC/C=C/CNC(=O)c2csc(Cl)c2)O1 | 1,321,280,220 | [C][C@@H1][C][C][C@H1][Branch2][Ring1][=Branch1][C][N][C][/C][=C][/C][N][C][=Branch1][C][=O][C][=C][S][C][Branch1][C][Cl][=C][Ring1][=Branch1][O][Ring2][Ring1][Ring2] |
CCCN(C[C@@](C)(CO)NC1CC1)C(C)C | 82,886,037 | [C][C][C][N][Branch1][S][C][C@@][Branch1][C][C][Branch1][Ring1][C][O][N][C][C][C][Ring1][Ring1][C][Branch1][C][C][C] |
CCOC1CC2(C1)C[C@H]2NC(=O)N1CCC(Br)CC1 | 2,105,824,063 | [C][C][O][C][C][C][Branch1][Ring2][C][Ring1][Ring2][C][C@H1][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][C][C][Branch1][C][Br][C][C][Ring1][#Branch1] |
C=C(Cl)CNC[C@@H](C1CC1)N(C)C(=O)CCn1ccnn1 | 1,394,431,586 | [C][=C][Branch1][C][Cl][C][N][C][C@@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Branch1][C][C][C][=Branch1][C][=O][C][C][N][C][=C][N][=N][Ring1][Branch1] |
O=C(CN1CCO[C@H]([C@H]2CCCO2)C1)N(Cc1cccs1)[C@@H]1CCS(=O)(=O)C1 | 674,910,584 | [O][=C][Branch2][Ring1][Ring1][C][N][C][C][O][C@H1][Branch1][Branch2][C@H1][C][C][C][O][Ring1][Branch1][C][Ring1][O][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1] |
CCCn1cc(C(=O)c2ncco2)cn1 | 1,959,871,006 | [C][C][C][N][C][=C][Branch1][N][C][=Branch1][C][=O][C][=N][C][=C][O][Ring1][Branch1][C][=N][Ring1][N] |
CCc1nc([C@@H](C)NCCC[C@@H](C)NC(=O)c2ccc(C)s2)n[nH]1 | 1,277,108,407 | [C][C][C][=N][C][Branch2][Ring1][N][C@@H1][Branch1][C][C][N][C][C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][S][Ring1][=Branch1][=N][NH1][Ring2][Ring1][=Branch1] |
COCc1cc(-c2ncnc(Cl)n2)ccn1 | 2,210,655,936 | [C][O][C][C][=C][C][Branch1][N][C][=N][C][=N][C][Branch1][C][Cl][=N][Ring1][#Branch1][=C][C][=N][Ring1][=N] |
CCC/C=C\CCN1CC[C@H](NC(=O)[C@H]2CCCCN(C)C2=O)[C@H]1C | 1,479,725,738 | [C][C][C][/C][=C][\C][C][N][C][C][C@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C@H1][C][C][C][C][N][Branch1][C][C][C][Ring1][Branch2][=O][C@H1][Ring1][P][C] |
CC(C)(C)CN(C(=O)[C@]1(C)C=CCN1)C1CC1 | 2,215,615,609 | [C][C][Branch1][C][C][Branch1][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C@][Branch1][C][C][C][=C][C][N][Ring1][=Branch1][C][C][C][Ring1][Ring1] |
C[C@@H](O)[C@@H]1C[C@H]1Nc1nccc2nsnc12 | 2,296,872,451 | [C][C@@H1][Branch1][C][O][C@@H1][C][C@H1][Ring1][Ring1][N][C][=N][C][=C][C][=N][S][N][=C][Ring1][=Branch2][Ring1][Branch1] |
Cc1nnc(CN(C)C[C@@H](C)NC(=O)C[C@H](C)CC(C)C)s1 | 1,401,799,764 | [C][C][=N][N][=C][Branch2][Ring1][O][C][N][Branch1][C][C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C@H1][Branch1][C][C][C][C][Branch1][C][C][C][S][Ring2][Ring1][Branch1] |
CCN(C[C@H](C)C#N)S(=O)(=O)N[C@H](C)C(=O)N1CCCCC1 | 336,928,445 | [C][C][N][Branch1][Branch2][C][C@H1][Branch1][C][C][C][#N][S][=Branch1][C][=O][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1] |
c1ccc2c(OCCNCc3ccc(N4CCOCC4)cc3)cccc2c1 | 236,734,621 | [C][=C][C][=C][C][Branch2][Ring1][Branch2][O][C][C][N][C][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N][=C][C][=C][C][Ring2][Ring1][#Branch1][=C][Ring2][Ring1][O] |
COCCc1ccccc1NC(=O)C(=O)N[C@@H]1CCN(Cc2ccccc2)C[C@H]1CO | 467,251,971 | [C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@@H1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][=N][C][O] |
C[C@@H]1CC[C@H](CC[C@H]2CCCNC2=O)O1 | 1,958,892,632 | [C][C@@H1][C][C][C@H1][Branch1][N][C][C][C@H1][C][C][C][N][C][Ring1][=Branch1][=O][O][Ring1][=C] |
Cc1cc(C)c(C(=O)N(C)[C@H](C)CNC(=O)/C=C/C(C)(C)C)c(O)n1 | 1,725,960,204 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][/C][=C][/C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][O][=N][Ring2][Ring1][Branch2] |
Fc1ccc(N2CC[C@]3(CCCOC3)C2)nn1 | 865,771,172 | [F][C][=C][C][=C][Branch1][P][N][C][C][C@][Branch1][Branch2][C][C][C][O][C][Ring1][=Branch1][C][Ring1][#Branch2][N][=N][Ring1][S] |
CN(C(=O)CC1CC(F)(F)C1)C1CC(NC(=O)C2(CF)CCC2)C1 | 1,452,230,051 | [C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][=Branch1][C][C][C][Branch1][S][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][F][C][C][C][Ring1][=Branch1][C][Ring1][=N] |
C[C@H]1CC[C@H]1CN(CCN)CCCN(C)C | 2,243,062,761 | [C][C@H1][C][C][C@H1][Ring1][Ring2][C][N][Branch1][Ring2][C][C][N][C][C][C][N][Branch1][C][C][C] |
COCC#CCNC/C=C/CNC(=O)[C@@H]1CCC[C@@H](OC)C1 | 1,754,165,132 | [C][O][C][C][#C][C][N][C][/C][=C][/C][N][C][=Branch1][C][=O][C@@H1][C][C][C][C@@H1][Branch1][Ring1][O][C][C][Ring1][Branch2] |
Cc1nc(C(=O)NC[C@@H](CC(C)C)NC(=O)[C@H]2C[C@@H]2C)c(C)s1 | 1,409,814,417 | [C][C][=N][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][C][C@@H1][Ring1][Ring1][C][=C][Branch1][C][C][S][Ring2][Ring1][=Branch1] |
CO[C@H](C)Cn1c([C@@H](C)Oc2cccc(C)c2C)nnc1N1CCN2C(=O)OC[C@@]2(C)C1 | 1,517,758,369 | [C][O][C@H1][Branch1][C][C][C][N][C][Branch2][Ring1][C][C@@H1][Branch1][C][C][O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=N][N][=C][Ring1][S][N][C][C][N][C][=Branch1][C][=O][O][C][C@@][Ring1][=Branch1][Branch1][C][C][C][Ring1][O] |
CC(C)[C@H](C)NC(=O)N(C)C[C@H](C)C(=O)O | 42,708,483 | [C][C][Branch1][C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][O] |
COC[C@H]1CCCN1NC(=O)c1cnn(-c2ccccc2Cl)c1C | 862,599,077 | [C][O][C][C@H1][C][C][C][N][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Ring1][N][C] |
CSC[C@H](NC(=O)N[C@@H]1CCc2ccc(C(C)C)cc21)C(=O)O | 929,052,744 | [C][S][C][C@H1][Branch2][Ring1][O][N][C][=Branch1][C][=O][N][C@@H1][C][C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][Ring1][N][C][=Branch1][C][=O][O] |
CC[C@H](C(=O)NC[C@@H](C)NC(=O)c1occc1C)c1c(C)noc1C | 1,408,233,635 | [C][C][C@H1][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=Ring1][Branch1][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C] |
CCN(C1CN(C)C1)[C@@H]1CC[C@H]2CNC[C@H]2C1 | 1,943,087,352 | [C][C][N][Branch1][#Branch2][C][C][N][Branch1][C][C][C][Ring1][Branch1][C@@H1][C][C][C@H1][C][N][C][C@H1][Ring1][Branch1][C][Ring1][=Branch2] |
Cc1ccc([C@@H](C)C(=O)N(C)CCN(C)[C@@H](C)c2csnn2)o1 | 1,420,027,107 | [C][C][=C][C][=C][Branch2][Ring1][=C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][Branch1][C][C][C@@H1][Branch1][C][C][C][=C][S][N][=N][Ring1][Branch1][O][Ring2][Ring1][=Branch1] |
CCN1CCN(CCCCn2c(CC(C)C)nnc2N2CCC([C@H]3CCCO3)CC2)CC1 | 1,615,889,495 | [C][C][N][C][C][N][Branch2][Ring2][Branch1][C][C][C][C][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][=N][N][=C][Ring1][=Branch2][N][C][C][C][Branch1][Branch2][C@H1][C][C][C][O][Ring1][Branch1][C][C][Ring1][O][C][C][Ring2][Ring1][=C] |
Cc1cccnc1CCNC(=O)Nc1ccc(OCCC(C)C)nn1 | 667,992,050 | [C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][O][C][C][C][Branch1][C][C][C][N][=N][Ring1][N] |
CCc1ccccc1OCCC(=O)N1CCC2(CCN(C)CC2)C1 | 614,964,281 | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][O][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][Ring1][O] |
CCc1ccc(C[C@@H](O)[C@H](N)CSC)nc1 | 1,975,703,930 | [C][C][C][=C][C][=C][Branch1][=N][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][N][C][S][C][N][=C][Ring1][=C] |
OCc1coc(N2CCC[C@@H]3COCC[C@@H]32)n1 | 2,003,912,049 | [O][C][C][=C][O][C][Branch1][#C][N][C][C][C][C@@H1][C][O][C][C][C@@H1][Ring1][=Branch1][Ring1][#Branch2][=N][Ring1][#C] |
C[C@@H](O)c1ccccc1NC(=O)CC1(N)CC1 | 398,110,631 | [C][C@@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][Branch1][C][N][C][C][Ring1][Ring2] |
O=C([C@@H]1C[C@H]2CNC[C@H]21)N1CC[C@H]2CCCC[C@@H]21 | 2,309,741,979 | [O][=C][Branch1][N][C@@H1][C][C@H1][C][N][C][C@H1][Ring1][Branch1][Ring1][#Branch1][N][C][C][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][Ring1][=Branch2] |
COC[C@H](C)N1CCN([C@@H]2CCSC2)CC1 | 366,098,219 | [C][O][C][C@H1][Branch1][C][C][N][C][C][N][Branch1][Branch2][C@@H1][C][C][S][C][Ring1][Branch1][C][C][Ring1][O] |
CC(C)C(=O)NC[C@H]1CCCN(c2nnc(CC(C)(C)C)n2C[C@@H](C2CC2)N(C)C)C1 | 1,302,432,424 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C@H1][C][C][C][N][Branch2][Ring1][P][C][=N][N][=C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][N][Ring1][#Branch2][C][C@@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Branch1][C][C][C][C][Ring2][Ring1][Branch2] |
CCN(CC)c1nc2sc(C(=O)N(Cc3ccc(F)cc3)C3CCOCC3)cc2s1 | 427,721,345 | [C][C][N][Branch1][Ring1][C][C][C][=N][C][S][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][O][C][C][Ring1][=Branch1][=C][C][=Ring2][Ring1][=Branch1][S][Ring2][Ring1][=Branch2] |
Cc1nc([C@@H](O)c2ccccc2F)cn1C | 706,111,245 | [C][C][=N][C][Branch1][=C][C@@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][N][Ring1][=C][C] |
CCN(CC)S(=O)(=O)c1cc(NC(=O)[C@H](C)OC(=O)c2nnn(C)c2C)ccc1C | 745,163,924 | [C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][O][C][=Branch1][C][=O][C][N][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][=C][C][=C][Ring2][Ring1][Branch1][C] |
C=C(C)CN1C[C@@H](O)[C@H](NC(=O)C2(CN(C)C)CCCCC2)C1 | 1,194,962,148 | [C][=C][Branch1][C][C][C][N][C][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][N][Branch1][C][C][C][C][C][C][C][C][Ring1][#Branch2][C][Ring2][Ring1][Ring1] |
C[C@H](c1cccnn1)N1CC2(CCCNC2)C1 | 2,003,002,766 | [C][C@H1][Branch1][=Branch2][C][=C][C][=C][N][=N][Ring1][=Branch1][N][C][C][Branch1][Branch2][C][C][C][N][C][Ring1][=Branch1][C][Ring1][=Branch2] |
Oc1ccn(-c2ccc(NCc3ccc(OC(F)(F)[C@H](F)C(F)(F)F)cc3)cc2)n1 | 1,621,025,833 | [O][C][C][=C][N][Branch2][Ring2][=C][C][=C][C][=C][Branch2][Ring2][C][N][C][C][=C][C][=C][Branch2][Ring1][Branch1][O][C][Branch1][C][F][Branch1][C][F][C@H1][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][S][C][=C][Ring2][Ring1][Branch2][N][=Ring2][Ring1][=N] |
CCc1onc(C)c1CN1CCC2(CC1)C[C@H]2NC(=O)CCCF | 1,419,233,139 | [C][C][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][C@H1][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][C][F] |
CCc1nsc([C@@]2(O)CCNC23CCC3)n1 | 1,983,647,054 | [C][C][C][=N][S][C][Branch1][S][C@@][Branch1][C][O][C][C][N][C][Ring1][=Branch1][C][C][C][Ring1][Ring2][=N][Ring1][=C] |
N#CCSCC(=O)N[C@@H](CO)CNC(=O)C1CC2(CCC2)C1 | 1,756,542,742 | [N][#C][C][S][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][N][C][=Branch1][C][=O][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][Ring1][#Branch1] |
NC[C@@]12CCC[C@@H]1CN(C1CSC1)C2 | 307,506,614 | [N][C][C@@][C][C][C][C@@H1][Ring1][Branch1][C][N][Branch1][#Branch1][C][C][S][C][Ring1][Ring2][C][Ring1][N] |
CO[C@H]1C[C@@H](CN2C[C@@H](C(=O)O)C3(CC3)C2)C1 | 715,956,308 | [C][O][C@H1][C][C@@H1][Branch2][Ring1][=Branch1][C][N][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][Branch1][C][C][Ring1][Ring1][C][Ring1][#Branch2][C][Ring1][#C] |
Cc1cc(C(=O)N2C[C@@H]3C[C@@H]4CN(C(=O)[C@@H](C)C#N)C[C@]3(C2)O4)n[nH]1 | 1,001,608,357 | [C][C][=C][C][Branch2][Ring2][Ring2][C][=Branch1][C][=O][N][C][C@@H1][C][C@@H1][C][N][Branch1][O][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][#N][C][C@][Ring1][=N][Branch1][Ring2][C][Ring1][S][O][Ring1][=N][=N][NH1][Ring2][Ring1][Branch2] |
O=C([C@H]1OCCc2ccccc21)N1CCC2(C1)Oc1ccccc1O2 | 289,587,428 | [O][=C][Branch1][#C][C@H1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][N][C][C][C][Branch1][Ring2][C][Ring1][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2] |
C=C(Br)CNCCCNC(=O)c1ccnc(O)c1 | 1,156,488,756 | [C][=C][Branch1][C][Br][C][N][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][C][O][=C][Ring1][#Branch1] |
C[C@@H]1CC[C@@H](C(=O)N(C)CCCNCc2nnc(C3CC3)s2)C1 | 1,483,496,205 | [C][C@@H1][C][C][C@@H1][Branch2][Ring1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][N][C][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][S][Ring1][Branch2][C][Ring2][Ring1][=Branch1] |
COC(C)(C)C[S@](=O)CC1CCC(N)CC1 | 2,242,963,048 | [C][O][C][Branch1][C][C][Branch1][C][C][C][S@][=Branch1][C][=O][C][C][C][C][C][Branch1][C][N][C][C][Ring1][#Branch1] |
C=CC(=O)Nc1cccc(C(=O)N(C)[C@@H](C)c2ccc(N3CCCS3(=O)=O)cc2)c1 | 1,625,492,404 | [C][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring2][C][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][N][N][C][C][C][S][Ring1][Branch1][=Branch1][C][=O][=O][C][=C][Ring1][=N][=C][Ring2][Ring1][=Branch2] |
CCCc1noc([C@@]23CCNC[C@H]2C3)n1 | 1,958,943,283 | [C][C][C][C][=N][O][C][Branch1][N][C@@][C][C][N][C][C@H1][Ring1][=Branch1][C][Ring1][#Branch1][=N][Ring1][N] |
C[C@H](Nc1ccc(N)cc1I)[C@H]1CCC[C@@H]1O | 2,002,523,911 | [C][C@H1][Branch1][=C][N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][I][C@H1][C][C][C][C@@H1][Ring1][Branch1][O] |
CO[C@H]1C[C@@H]([C@@H](O)c2cnco2)C[C@H]1OC | 1,987,386,674 | [C][O][C@H1][C][C@@H1][Branch1][N][C@@H1][Branch1][C][O][C][=C][N][=C][O][Ring1][Branch1][C][C@H1][Ring1][N][O][C] |
CCCN=c1ccc(Cl)c(CN2CCC(C3OCCO3)CC2)[nH]1 | 2,165,099,342 | [C][C][C][N][=C][C][=C][C][Branch1][C][Cl][=C][Branch2][Ring1][Ring1][C][N][C][C][C][Branch1][Branch2][C][O][C][C][O][Ring1][Branch1][C][C][Ring1][O][NH1][Ring2][Ring1][Ring1] |
CC[C@](C)(CN)N(C)c1nc(F)ncc1Cl | 1,977,800,063 | [C][C][C@][Branch1][C][C][Branch1][Ring1][C][N][N][Branch1][C][C][C][=N][C][Branch1][C][F][=N][C][=C][Ring1][#Branch1][Cl] |
COC[C@H](C)NC(=S)N(C)C[C@@H](C)COC | 393,778,845 | [C][O][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=S][N][Branch1][C][C][C][C@@H1][Branch1][C][C][C][O][C] |
CCCN[C@@H]1CCN(C)[C@H]1c1cncnc1 | 712,197,658 | [C][C][C][N][C@@H1][C][C][N][Branch1][C][C][C@H1][Ring1][=Branch1][C][=C][N][=C][N][=C][Ring1][=Branch1] |
C[C@H]1CN(C[C@H]2CCCC[C@H]2C)[C@H](C)[C@@H](C)N1Cc1ccccc1 | 1,654,093,556 | [C][C@H1][C][N][Branch1][O][C][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][C@H1][Branch1][C][C][C@@H1][Branch1][C][C][N][Ring1][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
COC(=O)/C=C/[C@H](C)NC(=O)CCc1ccc(F)c2c1CCCC2 | 1,637,693,861 | [C][O][C][=Branch1][C][=O][/C][=C][/C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][C][Ring1][=Branch1] |
C[C@H](C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C3=NN(C)C(=O)CC3)C[C@@H]21)c1ccccc1 | 1,792,232,040 | [C][C@H1][Branch2][Ring2][#Branch2][C][=Branch1][C][=O][N][C][C@@H1][O][C][C@@H1][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=N][N][Branch1][C][C][C][=Branch1][C][=O][C][C][Ring1][Branch2][C][C@@H1][Ring1][S][Ring2][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
Oc1ccc(-c2noc(-c3ccc4c(c3)CNCCO4)n2)cc1 | 1,875,334,576 | [O][C][=C][C][=C][Branch2][Ring1][N][C][=N][O][C][Branch2][Ring1][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][N][C][C][O][Ring1][Branch2][=N][Ring1][S][C][=C][Ring2][Ring1][=Branch1] |
COc1cccc(C(=O)NC[C@@H](C2CC2)N(C)C(=O)[C@@H]2C[C@H]2C)c1C | 1,424,926,017 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C@@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][C][C@H1][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch1][C] |
Cn1cc(CC(=O)NC[C@@H]2CC(=O)c3ccccc3O2)c2ccccc21 | 1,544,633,720 | [C][N][C][=C][Branch2][Ring1][=Branch2][C][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][=C][Ring1][=Branch1][Ring2][Ring1][=Branch2] |
CC(C)(C)C(=O)N[C@H](CNC(=O)c1ccc2cc[nH]c2n1)C(C)(C)C | 1,413,495,149 | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][NH1][C][Ring1][Branch1][=N][Ring1][=Branch2][C][Branch1][C][C][Branch1][C][C][C] |
C[C@@H](C#N)C(=O)N1CCC[C@H](N(C)C(=O)CCc2cnn[nH]2)CC1 | 1,079,084,806 | [C][C@@H1][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch2][Ring1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][=C][N][=N][NH1][Ring1][Branch1][C][C][Ring2][Ring1][C] |
COc1ccsc1[C@@H](O)Cc1cnn(C)n1 | 309,195,047 | [C][O][C][C][=C][S][C][=Ring1][Branch1][C@@H1][Branch1][C][O][C][C][C][=N][N][Branch1][C][C][N][=Ring1][=Branch1] |
CC(C)Oc1cccnc1[C@]1(CN)CCCO1 | 1,941,779,885 | [C][C][Branch1][C][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C@][Branch1][Ring1][C][N][C][C][C][O][Ring1][#Branch1] |
Nc1cncnc1C(=O)N[C@@H]1CCCC12CCC2 | 2,260,762,293 | [N][C][=C][N][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][C][C][C][C][Ring1][Branch1][C][C][C][Ring1][Ring2] |
CN[C@H](c1ccc(O)cc1)[C@H](CCCOC)NC(=O)OC(C)(C)C | 1,942,395,797 | [C][N][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@H1][Branch1][=Branch1][C][C][C][O][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
CCOCCC[C@H](O)[C@@H]1CCCC[C@H]1CN | 1,991,128,042 | [C][C][O][C][C][C][C@H1][Branch1][C][O][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][N] |
C=CCN1CC[C@H](OC(=O)/C=C\c2ccc([N+](=O)[O-])cc2)C1=O | 798,567,547 | [C][=C][C][N][C][C][C@H1][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][/C][=C][\C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][Ring2][Ring1][Ring1][=O] |
N[C@H]1CC[C@@H]1CC(=O)NC1CC2(CCC2)C1 | 1,972,046,614 | [N][C@H1][C][C][C@@H1][Ring1][Ring2][C][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][Ring1][#Branch1] |
CCc1nccc(CN2CCC(c3nc(C(C)C)no3)CC2)n1 | 214,961,614 | [C][C][C][=N][C][=C][C][Branch2][Ring1][#Branch2][C][N][C][C][C][Branch1][#C][C][=N][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][O][Ring1][Branch2][C][C][Ring1][=C][=N][Ring2][Ring1][Branch1] |
CC(C)COc1cccc(C2=C(O)C(=O)N(c3ccc(C(C)C)cc3)[C@@H]2c2ccc(O)c(O)c2)c1 | 526,474,689 | [C][C][Branch1][C][C][C][O][C][=C][C][=C][C][Branch2][Ring2][=N][C][=C][Branch1][C][O][C][=Branch1][C][=O][N][Branch1][S][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][C@@H1][Ring1][S][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][=C][Ring2][Ring1][=C] |
C[C@@H](C(=O)N(C)Cc1cccc(Br)c1)N1CCN(C(=O)OC(C)(C)C)CC1 | 2,180,891,410 | [C][C@@H1][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N] |
Cc1cc(N2C[C@@H]3C[C@H]3C2)nc(C)c1C(=N)N | 396,480,028 | [C][C][=C][C][Branch1][O][N][C][C@@H1][C][C@H1][Ring1][Ring1][C][Ring1][=Branch1][=N][C][Branch1][C][C][=C][Ring1][=N][C][=Branch1][C][=N][N] |
C[C@H](CNC(=O)c1cc(C2CC2)[nH]c1C1CC1)NCC[C@H]1CCOC1 | 1,441,848,633 | [C][C@H1][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][NH1][C][=Ring1][Branch2][C][C][C][Ring1][Ring1][N][C][C][C@H1][C][C][O][C][Ring1][Branch1] |
Cc1cc(C)cc(CNC(=O)[C@@H]2CC[C@H]2CN)c1 | 2,039,658,039 | [C][C][=C][C][Branch1][C][C][=C][C][Branch1][#C][C][N][C][=Branch1][C][=O][C@@H1][C][C][C@H1][Ring1][Ring2][C][N][=C][Ring1][P] |
CC1(CCNC(=O)[C@@]23[C@@H](N)[C@H]4CC[C@H]2[C@H]3C4)CC1 | 2,076,939,349 | [C][C][Branch2][Ring1][=Branch2][C][C][N][C][=Branch1][C][=O][C@@][C@@H1][Branch1][C][N][C@H1][C][C][C@H1][Ring1][#Branch1][C@H1][Ring1][Branch2][C][Ring1][=Branch1][C][C][Ring1][P] |
CC(C)(C)[C@@H](NC(=O)/C=C/c1ccc2[nH]ccc2c1)c1nc(=O)o[nH]1 | 1,142,971,446 | [C][C][Branch1][C][C][Branch1][C][C][C@@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][C][=N][C][=Branch1][C][=O][O][NH1][Ring1][=Branch1] |
CCC1CC(C(=O)C2(NC)CC(OC)C2)C1 | 1,979,817,069 | [C][C][C][C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][Branch1][Ring1][N][C][C][C][Branch1][Ring1][O][C][C][Ring1][Branch2][C][Ring1][=C] |
CC[C@H](N)[C@](C)(Oc1cccnc1)C(=O)O | 1,919,363,478 | [C][C][C@H1][Branch1][C][N][C@][Branch1][C][C][Branch1][#Branch2][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][O] |
CCO[C@@H]1C[C@@H]1[C@H](N)c1cccc2ccnn12 | 1,941,650,602 | [C][C][O][C@@H1][C][C@@H1][Ring1][Ring1][C@H1][Branch1][C][N][C][=C][C][=C][C][=C][C][=N][N][Ring1][=Branch2][Ring1][Branch1] |
C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)C(=O)c1ccc(C(F)(F)F)cc1N | 1,289,957,488 | [C][C@@H1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][N] |
CCn1cnnc1-c1cc(=O)c2ccccc2[nH]1 | 2,321,115,521 | [C][C][N][C][=N][N][=C][Ring1][Branch1][C][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][O] |
C[C@@H]1C[C@@](Nc2cccc(Br)c2)(C(=O)O)[C@H](C)CN1 | 2,092,908,992 | [C][C@@H1][C][C@@][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@H1][Branch1][C][C][C][N][Ring2][Ring1][C] |