smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
COCC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)NCc1nccc2c1CCCC2 | 1,565,341,424 | [C][O][C][C][C@@H1][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][N][Ring1][=N][C][=Branch1][C][=O][N][C][C][=N][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][=Branch1] |
O=C(NC[C@]1(O)CCN(CCC2CCCCCC2)C1)C1[C@@H]2CCC[C@@H]12 | 1,393,242,369 | [O][=C][Branch2][Ring1][#Branch2][N][C][C@][Branch1][C][O][C][C][N][Branch1][N][C][C][C][C][C][C][C][C][C][Ring1][#Branch1][C][Ring1][#C][C][C@@H1][C][C][C][C@@H1][Ring1][=Branch1][Ring1][Branch1] |
CC[C@H](CC(=O)O)NC(=O)[C@](C)(N)C(C)(C)C | 2,024,530,238 | [C][C][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@][Branch1][C][C][Branch1][C][N][C][Branch1][C][C][Branch1][C][C][C] |
Cn1nc(C(=O)N2CCC(N3CCC(NC(=O)C4(F)CCCCC4)CC3)CC2)cc1O | 1,835,467,595 | [C][N][N][=C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][O][N][C][C][C][Branch1][P][N][C][=Branch1][C][=O][C][Branch1][C][F][C][C][C][C][C][Ring1][#Branch1][C][C][Ring1][S][C][C][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][=N][O] |
C#CCNC(=O)CC(=O)N1C[C@H]2CCN(Cc3nccs3)C[C@H]21 | 1,221,491,504 | [C][#C][C][N][C][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][C@H1][C][C][N][Branch1][=Branch2][C][C][=N][C][=C][S][Ring1][Branch1][C][C@H1][Ring1][N][Ring1][=C] |
CCn1cc(CO[C@H]2CCCC[C@@H]2N)cn1 | 131,440,579 | [C][C][N][C][=C][Branch1][N][C][O][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][N][C][=N][Ring1][=C] |
CS[C@@H](COC1CCN(C)CC1)[C@@H](C)N | 1,907,982,709 | [C][S][C@@H1][Branch1][=C][C][O][C][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C@@H1][Branch1][C][C][N] |
Cc1nc(CN(C)CCNC(=O)[C@@H]2CCS(=O)(=O)C2)co1 | 1,399,531,331 | [C][C][=N][C][Branch2][Ring1][#Branch2][C][N][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][=C][O][Ring2][Ring1][Ring2] |
CC(C)n1cncc1Cn1cc(CC[C@H](C)Br)nn1 | 2,132,765,049 | [C][C][Branch1][C][C][N][C][=N][C][=C][Ring1][Branch1][C][N][C][=C][Branch1][Branch2][C][C][C@H1][Branch1][C][C][Br][N][=N][Ring1][#Branch2] |
CC(C)(C)c1ncc(C(=O)Nc2ccc(C(=O)N3CCC[C@@H]3c3ccccc3)cc2)cn1 | 573,402,014 | [C][C][Branch1][C][C][Branch1][C][C][C][=N][C][=C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1][C][=N][Ring2][Ring1][N] |
C=CCn1c(-c2ccc(O)nn2)nnc1N1CCO[C@@H](CC)C1 | 1,342,193,970 | [C][=C][C][N][C][Branch1][N][C][=C][C][=C][Branch1][C][O][N][=N][Ring1][#Branch1][=N][N][=C][Ring1][N][N][C][C][O][C@@H1][Branch1][Ring1][C][C][C][Ring1][Branch2] |
CCOC(=O)/C=C/C(=O)N1CCN(C(=O)OCc2ccccc2)[C@]2(CCN(C(=O)C(C)(C)C#N)C2)C1 | 1,828,811,454 | [C][C][O][C][=Branch1][C][=O][/C][=C][/C][=Branch1][C][=O][N][C][C][N][Branch1][#C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@][Branch2][Ring1][=Branch1][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][#N][C][Ring1][N][C][Ring2][Ring1][O] |
COCCn1ncc(Br)c1[C@H](C)[C@H](C)CNC1CC1 | 163,696,164 | [C][O][C][C][N][N][=C][C][Branch1][C][Br][=C][Ring1][=Branch1][C@H1][Branch1][C][C][C@H1][Branch1][C][C][C][N][C][C][C][Ring1][Ring1] |
O=C([C@@H]1CCCSC1)N1CC[C@@]2(C1)CN(C(=O)[C@H]1CC(=O)N(C3CCCC3)C1)CCO2 | 1,785,467,542 | [O][=C][Branch1][=Branch2][C@@H1][C][C][C][S][C][Ring1][=Branch1][N][C][C][C@@][Branch1][Ring2][C][Ring1][Branch1][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C@H1][C][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][Ring1][O][C][C][O][Ring2][Ring1][Ring2] |
CCOCC(=O)NCC1(NC(=O)C2(C)CCC(C)CC2)CCCC1 | 1,457,422,145 | [C][C][O][C][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][C][Branch1][C][C][C][C][Ring1][Branch2][C][C][C][C][Ring1][S] |
COc1cc(C(=O)N2CC[C@H]3CO[C@@H](CNC(=O)c4cnnc(Cl)c4)[C@H]3C2)ccn1 | 1,785,450,457 | [C][O][C][=C][C][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][N][C][C][C@H1][C][O][C@@H1][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][N][=N][C][Branch1][C][Cl][=C][Ring1][#Branch1][C@H1][Ring1][S][C][Ring2][Ring1][Ring2][=C][C][=N][Ring2][Ring1][N] |
CCOCCCN(C)CCN(C)C(=O)c1cc(F)cc2ccncc12 | 1,272,020,352 | [C][C][O][C][C][C][N][Branch1][C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][C][=N][C][=C][Ring1][O][Ring1][=Branch1] |
CCC[C@@H]1C[C@@H](N[C@@H](CN)COCC)CCO1 | 2,011,672,964 | [C][C][C][C@@H1][C][C@@H1][Branch1][O][N][C@@H1][Branch1][Ring1][C][N][C][O][C][C][C][C][O][Ring1][=C] |
CO[C@H]1CC[C@@H]1CC(=O)c1ccc2cc(Br)ccc2c1 | 2,236,197,814 | [C][O][C@H1][C][C][C@@H1][Ring1][Ring2][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][C][Br][C][=C][C][Ring1][#Branch1][=C][Ring1][O] |
CS(=O)(=O)CCC(=O)N1CCC(OC2CCN(C(=O)c3ccc([N+](=O)[O-])cc3F)CC2)CC1 | 1,838,662,653 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring2][C][O][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][F][C][C][Ring2][Ring1][C][C][C][Ring2][Ring1][=Branch2] |
CCCN(C1CN(C(=O)OC(C)(C)C)C1)[C@@H](CN)C1(SC)CC1 | 1,990,500,081 | [C][C][C][N][Branch2][Ring1][=Branch1][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][O][C@@H1][Branch1][Ring1][C][N][C][Branch1][Ring1][S][C][C][C][Ring1][Branch1] |
Nc1cc(C(=O)N2C[C@H]3CCC[C@H]3C2)c(Br)cc1F | 159,531,165 | [N][C][=C][C][Branch1][P][C][=Branch1][C][=O][N][C][C@H1][C][C][C][C@H1][Ring1][Branch1][C][Ring1][Branch2][=C][Branch1][C][Br][C][=C][Ring1][P][F] |
NCc1cn([C@@H]2CN3CCC2CC3)nc1C1CC1 | 716,426,155 | [N][C][C][=C][N][Branch1][=N][C@@H1][C][N][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch1][N][=C][Ring1][=N][C][C][C][Ring1][Ring1] |
Cc1ccc(-c2nc(CC(=O)N(C)[C@H]3CCN(Cc4ccccc4)[C@H](C)C3)cs2)cc1 | 303,728,323 | [C][C][=C][C][=C][Branch2][Ring2][O][C][=N][C][Branch2][Ring1][S][C][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][C][C][Ring1][=C][=C][S][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][=C] |
COc1ccccc1Cc1noc([C@H]2CC(=O)N(c3cccc(S(N)(=O)=O)c3)C2)n1 | 685,214,493 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=N][O][C][Branch2][Ring1][S][C@H1][C][C][=Branch1][C][=O][N][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Ring1][#Branch2][C][Ring1][S][=N][Ring2][Ring1][Branch1] |
CN(CCn1cccc1)C(=O)[C@H]1CCCC[C@H]1N | 2,051,789,528 | [C][N][Branch1][#Branch2][C][C][N][C][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][N] |
Cc1nc([C@H](O)[C@@]2(C(C)C)CCNC2)ns1 | 1,978,059,720 | [C][C][=N][C][Branch2][Ring1][Ring1][C@H1][Branch1][C][O][C@@][Branch1][=Branch1][C][Branch1][C][C][C][C][C][N][C][Ring1][Branch2][=N][S][Ring1][#C] |
CC1(C)CC(O)(CSCCOC2CNC2)C1 | 1,993,405,980 | [C][C][Branch1][C][C][C][C][Branch1][C][O][Branch1][N][C][S][C][C][O][C][C][N][C][Ring1][Ring2][C][Ring1][#C] |
COc1cc([C@@H](C)NC(=O)CN2C(=O)NC3(CCC(C)CC3)C2=O)ccc1OC(C)C | 642,266,776 | [C][O][C][=C][C][Branch2][Ring2][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C][Branch1][O][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][C][Ring1][N][=O][=C][C][=C][Ring2][Ring1][=Branch2][O][C][Branch1][C][C][C] |
CC[C@H]1C(=O)NCCN1c1nnc(-c2cccc(C#N)c2)n1C[C@@H]1CCN(CC(F)(F)F)C1 | 1,694,783,191 | [C][C][C@H1][C][=Branch1][C][=O][N][C][C][N][Ring1][#Branch1][C][=N][N][=C][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][N][Ring1][=N][C][C@@H1][C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#Branch2] |
O=S(=O)(N1CC[C@@H](O)C1)N1CC[C@](CO)(C(F)(F)F)C1 | 2,167,686,447 | [O][=S][=Branch1][C][=O][Branch1][O][N][C][C][C@@H1][Branch1][C][O][C][Ring1][=Branch1][N][C][C][C@][Branch1][Ring1][C][O][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][O] |
CC1(C)OCC[C@H]1NCc1ccncn1 | 328,454,040 | [C][C][Branch1][C][C][O][C][C][C@H1][Ring1][=Branch1][N][C][C][=C][C][=N][C][=N][Ring1][=Branch1] |
CCOc1ccsc1NC[C@](C)(O)COC | 2,210,943,808 | [C][C][O][C][C][=C][S][C][=Ring1][Branch1][N][C][C@][Branch1][C][C][Branch1][C][O][C][O][C] |
CC(C)[C@@H](C(=O)N[C@H](CO)c1cccc(Cl)c1Cl)N1C(=O)c2ccccc2C1=O | 1,645,877,046 | [C][C][Branch1][C][C][C@@H1][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][Ring1][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O] |
CN(C[C@@H]1C[C@]12CCOC2)[C@@H]1CNC(C)(C)C1 | 1,950,625,984 | [C][N][Branch1][=N][C][C@@H1][C][C@][Ring1][Ring1][C][C][O][C][Ring1][Branch1][C@@H1][C][N][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch1] |
CCn1ncc(CN[C@@H](C)CCNC(=O)c2c(C)cc(C)cc2C)n1 | 1,399,423,934 | [C][C][N][N][=C][C][Branch2][Ring1][=N][C][N][C@@H1][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C][=N][Ring2][Ring1][#Branch1] |
CC1(C)CC(C)(COC(=O)[C@H]2COC[C@H]2N)C1 | 2,215,322,683 | [C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][#C][C][O][C][=Branch1][C][=O][C@H1][C][O][C][C@H1][Ring1][Branch1][N][C][Ring1][S] |
CCC(F)(F)C(C)(C)CS(=O)(=O)N[C@]12CCC[C@H]1OCC2 | 867,882,300 | [C][C][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][C][Branch1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C@][C][C][C][C@H1][Ring1][Branch1][O][C][C][Ring1][Branch2] |
Cc1ccc([C@@H](N)Cn2cnnn2)c(F)c1C | 2,024,312,422 | [C][C][=C][C][=C][Branch1][=N][C@@H1][Branch1][C][N][C][N][C][=N][N][=N][Ring1][Branch1][C][Branch1][C][F][=C][Ring1][#C][C] |
Cc1cc(Br)c(CN[C@H](C)C[C@H](C)C(F)(F)F)s1 | 2,057,753,517 | [C][C][=C][C][Branch1][C][Br][=C][Branch2][Ring1][Ring2][C][N][C@H1][Branch1][C][C][C][C@H1][Branch1][C][C][C][Branch1][C][F][Branch1][C][F][F][S][Ring1][P] |
NC1(CC[C@@H]2OC[C@@H]3CCO[C@H]32)CCOCC1 | 2,302,564,341 | [N][C][Branch1][#C][C][C][C@@H1][O][C][C@@H1][C][C][O][C@H1][Ring1][Branch1][Ring1][Branch2][C][C][O][C][C][Ring1][S] |
COC1CC(n2c(S)nc3c2CCOC3)C1 | 717,251,433 | [C][O][C][C][C][Branch1][P][N][C][Branch1][C][S][=N][C][=C][Ring1][=Branch1][C][C][O][C][Ring1][=Branch1][C][Ring1][=C] |
C[C@@H](c1ccn(C)n1)N1C[C@H]2CC[C@H]1[C@@H]2C(=O)O | 2,045,348,393 | [C][C@@H1][Branch1][O][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1][N][C][C@H1][C][C][C@H1][Ring1][=Branch1][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][O] |
CCOC(=O)c1nn(C)cc1CN1C[C@@H](NC(=O)OC(C)(C)C)[C@H](c2cccc(F)c2)C1 | 1,474,577,897 | [C][C][O][C][=Branch1][C][=O][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][N][C][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C@H1][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Ring2][Ring1][Ring2] |
C[C@H](CCO)S[C@]1(C(=O)O)C[C@@H](C)N(C)C1 | 1,904,755,526 | [C][C@H1][Branch1][Ring2][C][C][O][S][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][Branch1][C][C][N][Branch1][C][C][C][Ring1][#Branch2] |
O=C(NC[C@H]1CCN1CCOc1ccccc1F)C1(C2CC2)CC1 | 1,379,970,775 | [O][=C][Branch2][Ring1][Branch1][N][C][C@H1][C][C][N][Ring1][Ring2][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][Ring1][=Branch1] |
CCC[C@H](NC(C)=O)C(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)c1cncnc1C)C2 | 1,783,185,736 | [C][C][C][C@H1][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=Branch1][C][=O][N][C][C@@][C][C][C][O][C@@H1][Ring1][=Branch1][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][=C][N][=C][N][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1] |
O=C(O)C[C@H](C1CC=CC1)N1CCCC1 | 1,959,222,807 | [O][=C][Branch1][C][O][C][C@H1][Branch1][Branch2][C][C][C][=C][C][Ring1][Branch1][N][C][C][C][C][Ring1][Branch1] |
CC(C)(C)C(=O)N[C@H]1CCCN(c2nnc(Cc3ccsc3)n2C[C@H]2CC=CCO2)C1 | 1,541,134,483 | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][C][C][C][N][Branch2][Ring1][O][C][=N][N][=C][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][N][Ring1][O][C][C@H1][C][C][=C][C][O][Ring1][=Branch1][C][Ring2][Ring1][Branch2] |
OC1CC(CN2CCCO[C@@H]3CCC[C@H]32)C1 | 1,980,771,760 | [O][C][C][C][Branch1][S][C][N][C][C][C][O][C@@H1][C][C][C][C@H1][Ring1][Branch1][Ring1][#Branch2][C][Ring1][#C] |
CC(=O)NCCNS(=O)(=O)c1ccc(C#N)cc1C(F)(F)F | 55,964,701 | [C][C][=Branch1][C][=O][N][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][Branch1][C][F][Branch1][C][F][F] |
CC[S@](=O)N1CCC[C@@H](N2CCCCC2)C1 | 687,816,641 | [C][C][S@][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][Ring1][N] |
Cc1nc(C)c(C=NNC(=O)CN2CCCC2=O)s1 | 736,427,188 | [C][C][=N][C][Branch1][C][C][=C][Branch1][P][C][=N][N][C][=Branch1][C][=O][C][N][C][C][C][C][Ring1][Branch1][=O][S][Ring2][Ring1][C] |
O[C@H](CNC[C@@H]1CCCO1)c1cc(F)cc(Br)c1F | 2,272,718,849 | [O][C@H1][Branch1][O][C][N][C][C@@H1][C][C][C][O][Ring1][Branch1][C][=C][C][Branch1][C][F][=C][C][Branch1][C][Br][=C][Ring1][Branch2][F] |
CCc1cc(C(=O)O)c(C=NNC(=O)NCC(=O)OC)s1 | 1,776,052,515 | [C][C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][S][C][=N][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][S][Ring2][Ring1][Ring1] |
C[C@@]1(NC[C@H](N)c2cccs2)CCCOC1 | 235,451,196 | [C][C@@][Branch1][=C][N][C][C@H1][Branch1][C][N][C][=C][C][=C][S][Ring1][Branch1][C][C][C][O][C][Ring1][#C] |
CCN(CC)c1ccc([C@@H]2C(c3cccc(OC)c3)=C(O)C(=O)N2c2ccc(Cl)cc2C)cc1 | 526,428,141 | [C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][Branch2][Ring2][Branch2][C@@H1][C][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][=C][Branch1][C][O][C][=Branch1][C][=O][N][Ring1][#C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][=C][Ring2][Ring1][=N] |
Cc1ccncc1C(=O)N1CCOC[C@]2(C1)CN(C(=O)c1ccc(Cl)nc1F)CCO2 | 1,833,263,494 | [C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][O][C][C@][Branch1][Ring2][C][Ring1][#Branch1][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][N][=C][Ring1][#Branch1][F][C][C][O][Ring1][P] |
COC(=O)C[C@@H](C)NCc1cnc(NC(=O)OC(C)(C)C)s1 | 1,928,119,861 | [C][O][C][=Branch1][C][=O][C][C@@H1][Branch1][C][C][N][C][C][=C][N][=C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][S][Ring1][=N] |
CCCCCC(=O)NCC1(N[C@H]2CCN(c3ccccc3)C2=O)CC1 | 1,569,391,697 | [C][C][C][C][C][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][Ring2][N][C@H1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O][C][C][Ring1][S] |
C=C(C)CCC(=O)NC[C@@H]1CN(C(=O)c2cncnc2CC)C[C@@H]1O | 1,081,532,895 | [C][=C][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C@@H1][C][N][Branch1][#C][C][=Branch1][C][=O][C][=C][N][=C][N][=C][Ring1][=Branch1][C][C][C][C@@H1][Ring1][#C][O] |
C[C@@H]1CC[C@@H](C(=O)NCC=C(Cl)Cl)N1 | 1,884,818,394 | [C][C@@H1][C][C][C@@H1][Branch1][=N][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][Cl][Cl][N][Ring1][=N] |
COc1cc(F)ccc1N1CCN(C(=O)c2c3c(nc4ccccc24)CCN(C)C3)CC1 | 569,024,852 | [C][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][C][C][N][Branch2][Ring1][=C][C][=Branch1][C][=O][C][=C][C][=Branch1][N][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][N][Branch1][C][C][C][Ring1][=C][C][C][Ring2][Ring1][#Branch1] |
CC[C@@H]1CN(CCC[C@@H]2CCCN2)C[C@H]1CO | 1,911,473,902 | [C][C][C@@H1][C][N][Branch1][O][C][C][C][C@@H1][C][C][C][N][Ring1][Branch1][C][C@H1][Ring1][=N][C][O] |
C[C@H]([C@H]1CCCOC1)N(C)C(=O)c1cc(N)cc(Br)c1 | 2,168,423,917 | [C][C@H1][Branch1][=Branch2][C@H1][C][C][C][O][C][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][N][=C][C][Branch1][C][Br][=C][Ring1][Branch2] |
CC1(C)[C@H](CC(=O)OC2CCOCC2)C[C@H]1N | 2,013,397,805 | [C][C][Branch1][C][C][C@H1][Branch1][#C][C][C][=Branch1][C][=O][O][C][C][C][O][C][C][Ring1][=Branch1][C][C@H1][Ring1][#C][N] |
CC[C@@H](N)[C@H](c1ccccn1)N1C[C@@H]2C[C@H](C1)O2 | 2,077,894,478 | [C][C][C@@H1][Branch1][C][N][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][N][C][C@@H1][C][C@H1][Branch1][Ring2][C][Ring1][=Branch1][O][Ring1][Branch1] |
CC1(Oc2nc3c(cc2CN)CCC3)COC1 | 2,250,792,837 | [C][C][Branch2][Ring1][Ring1][O][C][=N][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][C][N][C][C][C][Ring1][=Branch2][C][O][C][Ring1][S] |
CC1CC2(C1)CC(N=c1ccc(C(=O)O)n[nH]1)C2 | 2,254,145,058 | [C][C][C][C][Branch1][Ring2][C][Ring1][Ring2][C][C][Branch1][P][N][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=N][NH1][Ring1][=Branch2][C][Ring1][#C] |
CC(C)(C)C[C@H]1CCN1C[C@@H]1COCCO1 | 1,973,452,057 | [C][C][Branch1][C][C][Branch1][C][C][C][C@H1][C][C][N][Ring1][Ring2][C][C@@H1][C][O][C][C][O][Ring1][=Branch1] |
CC[C@@H]1CN(c2nnc([C@H](C)OCCOC)n2C[C@@H]2CCCCN2C2CC2)CCS1 | 1,744,977,253 | [C][C][C@@H1][C][N][Branch2][Ring1][P][C][=N][N][=C][Branch1][#Branch2][C@H1][Branch1][C][C][O][C][C][O][C][N][Ring1][N][C][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][C][S][Ring2][Ring1][N] |
CC[C@@H](CNC(=O)c1ccc2cc[nH]c2c1)NCc1ccn(CC)n1 | 1,267,820,422 | [C][C][C@@H1][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2][N][C][C][C][=C][N][Branch1][Ring1][C][C][N][=Ring1][#Branch1] |
COC[C@]1(C(=O)N(C)CC(=O)N(C)C2CCCCC2)CCCCN1C(=O)OC(C)(C)C | 1,131,061,320 | [C][O][C][C@][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][N][Ring2][Ring1][Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
C=CCNC(=O)[C@H](C)N(C)CCNC(=O)c1c(C)nsc1C | 1,753,074,658 | [C][=C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][S][C][=Ring1][=Branch1][C] |
CC(C)NCCc1nc(C[C@@H]2C[C@H]2C)no1 | 1,896,803,551 | [C][C][Branch1][C][C][N][C][C][C][=N][C][Branch1][Branch2][C][C@@H1][C][C@H1][Ring1][Ring1][C][=N][O][Ring1][#Branch2] |
C=C(C)C[C@H](C)C(=O)NCC1(O)CN(C(=O)C2(CC)CC2)C1 | 1,045,059,467 | [C][=C][Branch1][C][C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][N][Branch1][=C][C][=Branch1][C][=O][C][Branch1][Ring1][C][C][C][C][Ring1][Branch1][C][Ring1][N] |
COCC1(C(=O)N[C@@H]2CCC[C@H](NC(=O)C3CCC=CCC3)C2)CC1 | 1,718,364,563 | [C][O][C][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C@@H1][C][C][C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][C][C][C][C][=C][C][C][Ring1][#Branch1][C][Ring1][S][C][C][Ring2][Ring1][=Branch1] |
C=CCCCC(=O)N[C@@H]1CN(C[C@@H](C)OC)C[C@@H]1n1ccnn1 | 1,129,209,130 | [C][=C][C][C][C][C][=Branch1][C][=O][N][C@@H1][C][N][Branch1][Branch2][C][C@@H1][Branch1][C][C][O][C][C][C@@H1][Ring1][#Branch2][N][C][=C][N][=N][Ring1][Branch1] |
CC(C)NC(=O)NC(=O)[C@H](C)OC(=O)CN1CCOCC1=O | 790,741,407 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][O][C][=Branch1][C][=O][C][N][C][C][O][C][C][Ring1][=Branch1][=O] |
F[C@H]1COCCN(C[C@@H]2CCC3(CCC3)N2)C1 | 2,300,042,144 | [F][C@H1][C][O][C][C][N][Branch1][S][C][C@@H1][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][N][Ring1][Branch2][C][Ring1][S] |
Cn1cc(CN2CC[C@H]3[C@@H](CCCN3C(=O)CCC3(C)CC3)C2)cn1 | 1,366,150,175 | [C][N][C][=C][Branch2][Ring2][C][C][N][C][C][C@H1][C@@H1][Branch2][Ring1][Branch1][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][Branch1][C][C][C][C][Ring1][Ring2][C][Ring2][Ring1][C][C][=N][Ring2][Ring1][Branch2] |
CN(C(=O)C(C1CC1)C1CC1)C1(CO)CCC1 | 1,914,970,005 | [C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][C][Ring1][Ring1][C][Branch1][Ring1][C][O][C][C][C][Ring1][=Branch1] |
CCC(C)(C)OC(=O)c1cnn2c1NCC2 | 1,990,084,722 | [C][C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][C][=N][N][C][=Ring1][Branch1][N][C][C][Ring1][Branch1] |
O=C(N[C@@H]1CCCC[C@H]1CO)C1(C2CC2)CC1 | 1,941,128,508 | [O][=C][Branch1][N][N][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][Ring1][=Branch1] |
C[C@H]1CN(c2cncc(F)c2C=O)C[C@@H]1CO | 1,940,525,531 | [C][C@H1][C][N][Branch1][=C][C][=C][N][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=O][C][C@@H1][Ring1][=C][C][O] |
CC(C)(C)c1ccc(Nc2ncnc3ccc(NC(=S)NCc4ccccc4)cc23)cc1 | 1,772,610,646 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring2][C][N][C][=N][C][=N][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=S][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1][Ring1][P][C][=C][Ring2][Ring1][N] |
CCCN[C@H](CC[C@H](C)CNC(=O)OC(C)(C)C)C[C@H]1C=CCC1 | 1,947,591,131 | [C][C][C][N][C@H1][Branch2][Ring1][=Branch1][C][C][C@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C@H1][C][=C][C][C][Ring1][Branch1] |
CCCNCc1c(C)nn(COC)c1C | 83,749,195 | [C][C][C][N][C][C][C][Branch1][C][C][=N][N][Branch1][Ring2][C][O][C][C][=Ring1][=Branch2][C] |
N[C@]1(C[C@@H]2CCC23CCC3)CCN(Cc2ccccc2)CC12CCC2 | 2,255,028,164 | [N][C@][Branch1][=N][C][C@@H1][C][C][C][Ring1][Ring2][C][C][C][Ring1][Ring2][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1][C][C][C][Ring1][Ring2] |
CC(C)N1C[C@H](C)[C@H](NC(=O)Nc2ccc3oc(=O)ccc3c2)C1 | 246,162,224 | [C][C][Branch1][C][C][N][C][C@H1][Branch1][C][C][C@H1][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][C][=C][C][=C][O][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][=C][Ring1][O][C][Ring2][Ring1][Branch1] |
CC[C@@H]1OCC[C@@H]1[C@@H](Cc1ccc(I)c(Br)c1)NN | 2,349,842,083 | [C][C][C@@H1][O][C][C][C@@H1][Ring1][Branch1][C@@H1][Branch1][S][C][C][=C][C][=C][Branch1][C][I][C][Branch1][C][Br][=C][Ring1][Branch2][N][N] |
C[C@H](C(=O)O)C(=O)NC[C@@H]1C[C@@H]1C1CCC1 | 1,992,909,709 | [C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C][C@@H1][C][C@@H1][Ring1][Ring1][C][C][C][C][Ring1][Ring2] |
CCC[C@H](CC)CC(=O)[C@@](C)(O)c1ccc(Br)s1 | 2,328,315,967 | [C][C][C][C@H1][Branch1][Ring1][C][C][C][C][=Branch1][C][=O][C@@][Branch1][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][Br][S][Ring1][=Branch1] |
C=C[C@H](COC)NC(=O)Nc1cccc(C(=O)NCCC(N)=O)c1 | 1,320,301,607 | [C][=C][C@H1][Branch1][Ring2][C][O][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][Branch1][C][N][=O][=C][Ring1][=C] |
CC[C@@H](CNC(=O)C1(C)CC1)NC(=O)[C@@H]1C[C@]1(C)c1ccccc1 | 1,499,139,225 | [C][C][C@@H1][Branch1][#C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][Ring1][Ring2][N][C][=Branch1][C][=O][C@@H1][C][C@][Ring1][Ring1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CN(CC(=O)N1CCn2c(Cc3cccc(Br)c3)nnc2C1)C(=O)C1CC1 | 1,448,507,360 | [C][N][Branch2][Ring1][P][C][C][=Branch1][C][=O][N][C][C][N][C][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][=N][N][=C][Ring1][=N][C][Ring1][P][C][=Branch1][C][=O][C][C][C][Ring1][Ring1] |
CO[C@@H]1CCN(c2oc(C(=O)O)cc2Br)[C@H]1C1CC1 | 1,882,896,353 | [C][O][C@@H1][C][C][N][Branch1][S][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][=Ring1][Branch2][Br][C@H1][Ring1][=C][C][C][C][Ring1][Ring1] |
Cc1cc(CNCC2=NO[C@@H]3CCCC[C@@H]23)n[nH]1 | 2,059,016,386 | [C][C][=C][C][Branch1][P][C][N][C][C][=N][O][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch2][Ring1][=Branch1][=N][NH1][Ring1][P] |
O=C(C[C@@H]1C[C@@]12CCOC2)[C@@H]1CCCCCN1 | 2,021,300,086 | [O][=C][Branch1][=N][C][C@@H1][C][C@@][Ring1][Ring1][C][C][O][C][Ring1][Branch1][C@@H1][C][C][C][C][C][N][Ring1][#Branch1] |
COC(=O)[C@]12CCC[C@H]1N(C(=O)C1(c3cccc(C)c3)CC1)CC2 | 874,933,761 | [C][O][C][=Branch1][C][=O][C@][C][C][C][C@H1][Ring1][Branch1][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][Ring1][#Branch2][C][C][Ring2][Ring1][Ring2] |