SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CCC(C(N)=O)N1CCc2ccc(Cl)cc2C1 | 1393859 | [C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][N][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][O] | N13CCc2ccc(Cl)cc2C1.CCC3C(N)=O |
CC(C)CCN1C(=O)CCC1(C)C(=O)NC1CCCC1 | 177346 | [C][C][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][C][C][Ring1][=Branch1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1] | N15C(=O)CCC14C.CC(C)CC5.C13CCCC1.C24=O.N23 |
CC(NC(=O)c1cc(=O)n(C)c2ccccc12)c1cccs1 | 1477772 | [C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][N][Ring1][=Branch1][C][=C][C][=C][S][Ring1][Branch1] | c15cc(=O)n(C)c2ccccc12.c16cccs1.CC46.C35=O.N34 |
COC1CCCC1OC(=O)c1ccc(S(C)(=O)=O)cc1 | 1689792 | [C][O][C][C][C][C][C][Ring1][Branch1][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2] | c15ccc(S(C)(=O)=O)cc1.C13CCCC14.C25=O.CO3.O24 |
O=C1CCCN1CC(=O)N1CCCC(Nc2cccc(F)c2)C1 | 1614959 | [O][=C][C][C][C][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Ring1][=C] | N13CCCC5C1.c14cccc(F)c1.O=C1CCCN16.C6C3=O.N45 |
CC(c1cc(F)ccc1F)N(C)Cc1n[nH]c(=O)[nH]1 | 1434352 | [C][C][Branch1][=N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][N][Branch1][C][C][C][C][=N][NH1][C][=Branch1][C][=O][NH1][Ring1][=Branch1] | c15cc(F)ccc1F.c14n[nH]c(=O)[nH]1.CC25.N23C.C34 |
COc1ccc2c(c1)OCC(CNC(=O)c1cc(C)on1)C2 | 1472453 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][Branch1][P][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][C][Ring1][P] | c14ccc2c(c1)OCC7C2.c16cc(C)on1.C36=O.CO4.C57.N35 |
CN(Cc1ccncc1)C(=O)Nc1cccc(OC2CCCC2)c1 | 590803 | [C][N][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][O][C][C][C][C][C][Ring1][Branch1][=C][Ring1][N] | c18cccc6c1.c19ccncc1.C15CCCC1.CN37.C34=O.C79.N48.O56 |
Cc1ccnc(N2CCC(C(=O)NCC3CCCO3)CC2)n1 | 865346 | [C][C][=C][C][=N][C][Branch2][Ring1][Branch2][N][C][C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1][C][C][Ring1][#C][=N][Ring2][Ring1][Branch1] | Cc1ccnc6n1.N16CCC7CC1.C18CCCO1.C47=O.N45.C58 |
COC(=O)c1cccc(S(=O)(=O)Nc2ccc3c(c2)CCC3)c1 | 371141 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1] | c17cccc(S5(=O)=O)c1.c16ccc2c(c1)CCC2.C47=O.CO4.N56 |
Cc1ccc(OCc2nnc(-c3ccccc3Br)o2)nc1 | 1712263 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][O][C][C][=N][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][O][Ring1][N][N][=C][Ring2][Ring1][Ring2] | Cc1ccc5nc1.c17ccccc1Br.c16nnc7o1.O45.C46 |
CNc1ccccc1S(=O)(=O)NCC1COCCO1 | 721315 | [C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][O][C][C][O][Ring1][=Branch1] | c14ccccc1S3(=O)=O.C15COCCO1.CN4.N23.C25 |
Cc1sc(CNC(=O)Cn2ccnc2)nc1-c1ccc(Cl)cc1 | 1046940 | [C][C][S][C][Branch1][#C][C][N][C][=Branch1][C][=O][C][N][C][=C][N][=C][Ring1][Branch1][=N][C][=Ring1][#C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | Cc1sc6nc17.c17ccc(Cl)cc1.n15ccnc1.C3(=O)C5.C46.N34 |
COc1ccc(NC(=O)Nc2cn(C)c3ccccc23)c(OC)c1 | 110930 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][=C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=Branch1] | c19cn(C)c2ccccc12.c16ccc8c7c1.C45=O.CO6.N48.N59.O7C |
CNC(=O)C(C)Oc1ccc(-c2ccccc2)cc1 | 139674 | [C][N][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N] | c15ccc6cc1.c16ccccc1.C3(=O)C4C.CN3.O45 |
c1ccc(C(CN2CCOCC2)Nc2ncnc3ccccc23)cc1 | 371447 | [C][=C][C][=C][Branch2][Ring1][N][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][N][C][=N][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch2] | c16ncnc2ccccc12.c1ccc7cc1.N15CCOCC1.C47C5.N46 |
Cc1csc(-c2cn(CC(=O)Nc3ccccc3)cn2)n1 | 873330 | [C][C][=C][S][C][Branch2][Ring1][Branch2][C][=C][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][Ring1][#C][=N][Ring2][Ring1][Ring2] | Cc1csc7n1.c17cn6cn1.c15ccccc1.C6C4=O.N45 |
CC1(C)Cc2cccc(OCC(=O)NCc3ccccc3)c2O1 | 47013 | [C][C][Branch1][C][C][C][C][=C][C][=C][C][Branch1][P][O][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][C][O][Ring2][Ring1][=Branch1] | CC1(C)Cc2cccc6c2O1.c18ccccc1.C5C4=O.O56.N47.C78 |
CCN(CC)C(=O)C1CCN(S(=O)(=O)c2cn(C)c(C)n2)CC1 | 718109 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][N][Branch1][C][C][C][Branch1][C][C][=N][Ring1][#Branch1][C][C][Ring1][S] | S6(=O)(=O)c1cn(C)c(C)n1.C17CCN6CC1.N345.C37=O.CC4.C5C |
O=C(NCCOc1ccccc1F)c1cc(=O)[nH]c2ccccc12 | 1624694 | [O][=C][Branch1][=C][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1] | c17cc(=O)[nH]c2ccccc12.c15ccccc1F.O=C37.C6C4.N36.O45 |
Cc1cc(C2CCCN(C(=O)C3Cc4ccccc4S3)C2)n[nH]1 | 1211823 | [C][C][=C][C][Branch2][Ring1][=N][C][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][Ring1][P][=N][NH1][Ring2][Ring1][=Branch1] | C16Cc2ccccc2S1.C17CCCN5C1.Cc1cc7n[nH]1.C56=O |
CC(C(=O)Nc1ccc(OC(F)(F)F)cc1)n1cncn1 | 393548 | [C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][N][C][=N][C][=N][Ring1][Branch1] | c14ccc3cc1.CC5C2=O.O3C(F)(F)F.n15cncn1.N24 |
Cc1c(C)c2ccc3c(c2oc1=O)CN(c1ccccn1)CO3 | 1621632 | [C][C][=C][Branch1][C][C][C][=C][C][=C][C][=Branch1][=Branch2][=C][Ring1][=Branch1][O][C][Ring1][O][=O][C][N][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][O][Ring1][S] | Cc1c(C)c2ccc3c(c2oc1=O)CN4CO3.c14ccccn1 |
CCS(=O)(=O)N1CCCC(c2nc3ccccc3n2C(C)C)C1 | 1270796 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring1][Ring1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][Branch1][C][C][C][C][Ring2][Ring1][C] | c16nc2ccccc2n15.N14CCCC6C1.CCS4(=O)=O.C5(C)C |
CC(C)C(=O)Nc1ccc(C(=O)N2CCC(C(=O)N(C)C)CC2)cc1 | 617818 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Ring1][O][C][=C][Ring2][Ring1][Ring1] | c16ccc8cc1.N14CCC7CC1.CC(C)C3=O.C48=O.C57=O.N5(C)C.N36 |
Cc1nnc2ccc(NCC3(CN4CCOCC4)CCCCC3)nn12 | 1237382 | [C][C][=N][N][=C][C][=C][C][Branch2][Ring1][=Branch1][N][C][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][C][C][Ring1][=N][=N][N][Ring2][Ring1][Branch2][Ring2][Ring1][Branch1] | Cc1nnc2ccc7nn12.C189CCCCC1.N16CCOCC1.N57.C58.C69 |
CC(C)CCC(=O)OCCn1nc2ccccn2c1=O | 1052179 | [C][C][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][N][N][=C][C][=C][C][=C][N][Ring1][=Branch1][C][Ring1][=Branch2][=O] | n15nc2ccccn2c1=O.CC(C)CCC3=O.C4C5.O34 |
O=c1c2ncn(C3CC(O)C(CO)O3)c2nc2ncccn12 | 894807 | [O][=C][C][N][=C][N][Branch1][#C][C][C][C][Branch1][C][O][C][Branch1][Ring1][C][O][O][Ring1][Branch2][C][=Ring1][=N][N][=C][N][=C][C][=C][N][Ring2][Ring1][Branch1][Ring1][=Branch1] | O=c1c2ncn5c2nc2ncccn12.C15CC(O)C4O1.C4O |
CCc1nnsc1C(=O)N1CCN(Cc2ccccc2F)CC1 | 392197 | [C][C][C][N][=N][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][=C] | N13CCN4CC1.c17ccccc1F.c16nnsc15.C35=O.CC6.C47 |
CCNc1cncc(S(=O)(=O)N2CCCC(C)C2)c1 | 1678310 | [C][C][N][C][=C][N][=C][C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1][=C][Ring1][S] | c15cncc(S4(=O)=O)c1.N14CCCC(C)C1.CC3.N35 |
O=C(Cc1cccc(O)c1)N1CCN(c2ccc(F)cc2)CC1 | 1936315 | [O][=C][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=N] | c15cccc(O)c1.N13CCN4CC1.c14ccc(F)cc1.O=C3C5 |
N#Cc1ccc(CNc2ccccc2Oc2ncccc2C#N)cc1 | 764604 | [N][#C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][#N][C][=C][Ring2][Ring1][#Branch1] | N#Cc1ccc7cc1.c13ncccc1C#N.c16ccccc14.C57.N56.O34 |
O=C(Nc1cc(-n2ccnc2)ncn1)c1cnn(-c2ccccc2)n1 | 1498670 | [O][=C][Branch2][Ring1][Ring1][N][C][=C][C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][=N][C][=N][Ring1][O][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][O] | c14cc6ncn1.c15cnn7n1.c17ccccc1.n16ccnc1.O=C35.N34 |
CCOc1ccc(NC(=O)NC2CCCC2C(=O)OC)c(C)c1 | 1290513 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][Branch1][C][C][=C][Ring2][Ring1][Ring2] | c17ccc8c(C)c1.C19CCCC1%10.C45=O.C3%10=O.CC6.O67.N48.N59.O3C |
C#CCN1CCN(Cc2csc(-c3ccc(OCC)cc3)n2)CC1 | 1367433 | [C][#C][C][N][C][C][N][Branch2][Ring1][Branch2][C][C][=C][S][C][Branch1][=C][C][=C][C][=C][Branch1][Ring2][O][C][C][C][=C][Ring1][=Branch2][=N][Ring1][=C][C][C][Ring2][Ring1][Branch1] | N16CCN7CC1.c19ccc5cc1.c18csc9n1.C#CC6.C78.O45.C4C |
CCC(CC)c1nnc(NC(=O)c2c(C)c(C)nn(C)c2=O)s1 | 1124736 | [C][C][C][Branch1][Ring1][C][C][C][=N][N][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][Ring1][=Branch2][=O][S][Ring2][Ring1][C] | c15c(C)c(C)nn(C)c1=O.c16nnc4s1.CCC6CC.C35=O.N34 |
CCOc1ccc(NC(=O)c2ccc(C(=O)OC)cn2)cc1F | 1223275 | [C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][=N][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1][F] | c16ccc7cc1F.c18ccc9cn1.C48=O.C39=O.CC5.O56.N47.O3C |
COc1cccc(C(C)=Cc2nc(-c3ccc(C#N)cn3)no2)c1 | 1380359 | [C][O][C][=C][C][=C][C][Branch2][Ring1][O][C][Branch1][C][C][=C][C][=N][C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2][=N][O][Ring1][=N][=C][Ring2][Ring1][=Branch1] | c14cccc(C=5C)c1.c16ccc(C#N)cn1.C=5c1nc6no1.CO4 |
CCC(=O)Nc1ccc(Oc2ccc(S(N)(=O)=O)cc2)cc1 | 1078978 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][=C][Ring1][P] | c15ccc(S(N)(=O)=O)cc1.c16ccc4cc1.CCC3=O.N36.O45 |
C#CCNC(=O)NC(C)c1ccc(-c2cccnc2)cc1 | 1215294 | [C][#C][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][N] | c17ccc8cc1.c18cccnc1.C#CC5.C34=O.C67C.N35.N46 |
CCCOc1ccc(CNc2cncnc2C)cc1 | 1262744 | [C][C][C][O][C][=C][C][=C][Branch1][N][C][N][C][=C][N][=C][N][=C][Ring1][=Branch1][C][C][=C][Ring1][#C] | c14ccc7cc1.c16cncnc1C.CCC3.O34.C57.N56 |
CSc1ccccc1C(=O)NCCCCN1CCOCC1 | 646673 | [C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][N][C][C][O][C][C][Ring1][=Branch1] | c16ccccc15.N14CCOCC1.C3CCC4.C25=O.CS6.N23 |
CC(C)Oc1ccc(C(=O)Nc2ccc3c(c2)CCC(=O)N3C)cc1 | 199785 | [C][C][Branch1][C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Ring1][Branch2][C][C][=C][Ring2][Ring1][Branch1] | c17ccc2c(c1)CCC(=O)N2C.c16ccc8cc1.CC5C.C48=O.O56.N47 |
CC(=O)N(Cc1csc(COc2cc(C)cc(C)c2)n1)C(C)C | 469431 | [C][C][=Branch1][C][=O][N][Branch2][Ring1][O][C][C][=C][S][C][Branch1][P][C][O][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][=N][Ring1][#C][C][Branch1][C][C][C] | c15cc(C)cc(C)c1.c18csc9n1.CC3=O.N367.C7(C)C.C68.C49.O45 |
CN(CCN1CCOC1=O)Cc1ccc(C#N)cc1 | 1054115 | [C][N][Branch1][O][C][C][N][C][C][O][C][Ring1][Branch1][=O][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2] | c15ccc(C#N)cc1.N14CCOC1=O.CN23.C2C4.C35 |
O=C1CCc2cc(NC(=O)c3ccc(C(F)(F)F)cc3)ccc2N1 | 199807 | [O][=C][C][C][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][=C][C][=C][Ring2][Ring1][Ring1][N][Ring2][Ring1][#Branch1] | O=C1CCc2cc5ccc2N1.c16ccc7cc1.C7(F)(F)F.C46=O.N45 |
Cc1cccc(C2CCCN2C(=O)NCC(=O)N2CCCCC2)c1 | 775051 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][=C][Ring2][Ring1][#Branch1] | Cc1cccc7c1.C17CCCN13.N15CCCCC1.C6C5=O.C34=O.N46 |
COc1ccc(CCC(=O)Nc2cccc(F)c2)cc1N | 426592 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][C][N] | c14ccc6cc1N.c15cccc(F)c1.C6CC3=O.CO4.N35 |
Cc1occc1CN(C)C(=O)NCc1cc(Br)cs1 | 675275 | [C][C][O][C][=C][C][=Ring1][Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][Branch1][C][Br][=C][S][Ring1][=Branch1] | Cc1occc17.c16cc(Br)cs1.N24C.C23=O.C47.N35.C56 |
CCOC(=O)c1cnc(SC)nc1NCc1ccccc1 | 46555 | [C][C][O][C][=Branch1][C][=O][C][=C][N][=C][Branch1][Ring1][S][C][N][=C][Ring1][Branch2][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16cnc8nc15.c17ccccc1.C26=O.CC3.O23.S8C.N45.C47 |
CC(c1ccccn1)N(C)C(=O)Nc1cc(Cl)ccc1F | 924726 | [C][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][F] | c15cc(Cl)ccc1F.c16ccccn1.CC46.N24C.C23=O.N35 |
CN(C)C(=O)CCSc1ccc(C(C)(C)C)cc1 | 143910 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][S][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2] | c15ccc4cc1.C2(=O)CC3.C4(C)(C)C.CN2C.S35 |
Cn1c(NS(=O)(=O)c2cccnc2)nc2cc(Cl)ccc21 | 1200249 | [C][N][C][Branch1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][Ring2] | Cn1c4nc2cc(Cl)ccc21.S3(=O)(=O)c1cccnc1.N34 |
Cc1cnc(NC(=O)NCc2cccc(Cn3cccn3)c2)s1 | 1670307 | [C][C][=C][N][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][=C][Ring1][N][S][Ring2][Ring1][=Branch1] | c19cccc%10c1.Cc1cnc7s1.n18cccn1.C45=O.N47.N56.C69.C8%10 |
Cc1cccnc1NC(=O)NC(C)c1ccc2c(c1)CCC(=O)N2 | 625240 | [C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Ring1][Branch2] | c17ccc2c(c1)CCC(=O)N2.Cc1cccnc16.C34=O.C57C.N36.N45 |
Cc1ccc(NC(=O)C2(O)CCCC2)cc1C(=O)NC(C)C | 1727945 | [C][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][C][Branch1][C][O][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][#C][C][=Branch1][C][=O][N][C][Branch1][C][C][C] | Cc1ccc6cc18.C17(O)CCCC1.C37=O.C48=O.C5(C)C.N36.N45 |
CCCC(=O)N1CCc2nc(N)c(C#N)c(-c3cccc(C#N)c3)c2C1 | 1874665 | [C][C][C][C][=Branch1][C][=O][N][C][C][C][=N][C][Branch1][C][N][=C][Branch1][Ring1][C][#N][C][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][=C][Ring1][P][C][Ring2][Ring1][Branch1] | N14CCc2nc(N)c(C#N)c5c2C1.c15cccc(C#N)c1.CCCC4=O |
Cc1ccc(NC(=O)CN(C)C(=O)CC(C)(C)C)cc1 | 236690 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][Ring1] | Cc1ccc5cc1.C3(=O)CC(C)(C)C.C2(=O)C4.N34C.N25 |
CCN(Cc1cccs1)C(=O)c1ccc(SC)cc1 | 1577754 | [C][C][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][S][C][C][=C][Ring1][Branch2] | c15ccc7cc1.c16cccs1.N234.C25=O.CC3.C46.S7C |
COc1ccc(CC(=O)Nc2cc3c(cc2N)OCO3)cc1 | 1129708 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][N][O][C][O][Ring1][Branch2][C][=C][Ring2][Ring1][Ring2] | c16cc2c(cc1N)OCO2.c15ccc7cc1.C7C4=O.CO5.N46 |
Cc1cc(C(=O)N2CCC3OC(COCC4CC4)CCC32)no1 | 1493727 | [C][C][=C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][C][O][C][Branch1][=Branch2][C][O][C][C][C][C][Ring1][Ring1][C][C][C][Ring1][N][Ring1][#C][=N][O][Ring2][Ring1][=Branch1] | N15CCC2OC9CCC21.Cc1cc8no1.C58=O.C1%10CC1.C69.O67.C7%10 |
Cc1cc(NC(=O)CCCOc2cccc3ccccc23)[nH]n1 | 742562 | [C][C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][C][O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][NH1][N][=Ring2][Ring1][=Branch1] | c16cccc2ccccc12.Cc1cc7[nH]n1.C4(=O)CCC5.N47.O56 |
c1ccc(SCc2nc(C3CCOC3)no2)nc1 | 1507732 | [C][=C][C][=C][Branch2][Ring1][Ring1][S][C][C][=N][C][Branch1][Branch2][C][C][C][O][C][Ring1][Branch1][=N][O][Ring1][#Branch2][N][=C][Ring2][Ring1][C] | c1ccc6nc1.c15nc7no1.C17CCOC1.S46.C45 |
Cn1ccc(C(=O)N2CCN(CCOc3ccccc3)CC2)cc1=O | 400976 | [C][N][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C][=C][C][Ring2][Ring1][#Branch1][=O] | Cn1ccc8cc1=O.N14CCN7CC1.c16ccccc1.C48=O.C7C5.O56 |
Cc1nc2ccc(NC(=O)c3cccc(NC(=O)C4CC4)c3)cc2o1 | 1702751 | [C][C][=N][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][=C][Ring1][N][C][=C][Ring2][Ring1][Branch1][O][Ring2][Ring1][Branch2] | Cc1nc2ccc7cc2o1.c1%10cccc8c1.C5%10=O.C69=O.C19CC1.N57.N68 |
COc1ccc(CNC(=O)c2cccn2-c2cccnc2)c(OC)c1 | 1813117 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][Ring1][Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][#Branch1] | c14ccc8c5c1.c17cccn19.c19cccnc1.C37=O.CO4.C68.N36.O5C |
CC(NC(=O)N(C1CC1)C(C)c1ccco1)c1ccncc1 | 1291133 | [C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Branch1][C][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1] | c18ccncc1.c17ccco1.CC48.C23=O.N356.C16CC1.C57C.N24 |
CCOCCC(=O)Nc1cccc(-c2nc3ccccc3[nH]2)c1 | 1126242 | [C][C][O][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][=C][Ring1][#C] | c18nc2ccccc2[nH]1.c17cccc8c1.C6CC4=O.CC5.O56.N47 |
CC(=O)Nc1ccc([S+]([O-])CCCC#N)cc1 | 1552361 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][S+1][Branch1][C][O-1][C][C][C][C][#N][C][=C][Ring1][=N] | c13ccc([S+]([O-])CCCC#N)cc1.CC2=O.N23 |
N#Cc1ccc(CN(CC(N)=O)Cc2cccc(F)c2)cc1 | 984490 | [N][#C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2] | N#Cc1ccc6cc1.c17cccc(F)c1.C4C(N)=O.N345.C36.C57 |
CC(NC(N)=O)C(=O)Nc1ccc(C(C)(C)C)cc1 | 382349 | [C][C][Branch1][#Branch1][N][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2] | c15ccc6cc1.CC4C3=O.C6(C)(C)C.C2(N)=O.N24.N35 |
Cc1cc(Br)ccc1C(=O)NCCO | 483668 | [C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][O] | Cc1cc(Br)ccc14.C24=O.C3CO.N23 |
CNC(=O)CN1CCN(S(=O)(=O)N2CCCCCC2)CC1 | 599301 | [C][N][C][=Branch1][C][=O][C][N][C][C][N][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][C][C][Ring1][S] | N14CCN(S(=O)(=O)N2CCCCCC2)CC1.C3(=O)C4.CN3 |
CN(C)c1ccc(C(=O)NCc2cccnc2-n2cccn2)cn1 | 1630796 | [C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=C][C][=N][Ring1][Branch1][C][=N][Ring2][Ring1][Branch1] | c15ccc6cn1.c17cccnc18.n18cccn1.CN5C.C36=O.N34.C47 |
COc1ccccc1NC(=O)NCC(C)N1CC(C)OC(C)C1 | 418819 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][N][C][C][Branch1][C][C][O][C][Branch1][C][C][C][Ring1][Branch2] | N16CC(C)OC(C)C1.c14ccccc17.C5C6C.C23=O.CO4.N27.N35 |
Cc1nnnn1-c1ccc(C(=O)N2CCc3ccccc3C2)cc1 | 971764 | [C][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][=C][Ring2][Ring1][C] | N14CCc2ccccc2C1.c16ccc5cc1.Cc1nnnn16.C45=O |
Cc1ccccc1Cn1cc(C(=O)NCCOc2ccccc2)nn1 | 235299 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][P] | Cc1ccccc19.n18cc7nn1.c15ccccc1.C37=O.C6C4.C89.N36.O45 |
O=C(NCCOC(=O)C1COc2ccccc21)c1ccncc1 | 1047826 | [O][=C][Branch2][Ring1][=Branch1][N][C][C][O][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1] | C3(=O)C1COc2ccccc21.c17ccncc1.O=C47.C6C5.N46.O35 |
COc1ccc(C(=O)NC(C)c2ccc(OC)c(F)c2)cn1 | 1625959 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][F][=C][Ring1][=Branch2][C][=N][Ring2][Ring1][Ring2] | c18ccc5c(F)c1.c14ccc7cn1.C37=O.C68C.CO4.N36.O5C |
CC1CN(C(=O)c2ccc(NC(=O)C3CC3)cc2)CC(C)O1 | 295234 | [C][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][Ring1][N][C][C][Branch1][C][C][O][Ring2][Ring1][Branch1] | CC1CN4CC(C)O1.c18ccc6cc1.C48=O.C57=O.C17CC1.N56 |
Cc1ccccc1NC1=NS(=O)(=O)c2ccccc21 | 9587 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O] | N3C1=NS(=O)(=O)c2ccccc21.Cc1ccccc13 |
Cc1n[nH]c(C(=O)NCc2cccc3c2OCO3)c1Br | 664928 | [C][C][=N][NH1][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][O][Ring1][Branch1][=C][Ring2][Ring1][C][Br] | c17cccc2c1OCO2.Cc1n[nH]c6c1Br.C46=O.N45.C57 |
CCCN(CC1CCCCO1)C(=O)C1CCCN(C(=O)C2CC2)C1 | 1197221 | [C][C][C][N][Branch1][#Branch2][C][C][C][C][C][C][O][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][Ring1][O] | C17CCCN4C1.C19CCCCO1.CCC5.N356.C37=O.C48=O.C18CC1.C69 |
Cc1ccc(-c2nc(CCNc3ncccc3C#N)co2)cc1 | 810791 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=N][C][Branch1][=C][C][C][N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][#N][=C][O][Ring1][S][C][=C][Ring2][Ring1][=Branch1] | c15ncccc1C#N.Cc1ccc7cc1.c17nc6co1.C6C4.N45 |
CNC(=O)Cn1nc(C#N)cc1-c1ccc(Cl)c(C)c1 | 1128564 | [C][N][C][=Branch1][C][=O][C][N][N][=C][Branch1][Ring1][C][#N][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][C][=C][Ring1][Branch2] | n13nc(C#N)cc14.c14ccc(Cl)c(C)c1.C2(=O)C3.CN2 |
N#Cc1cnc(NCc2cccc(C(=O)N3CCCC3)c2)c(Cl)c1 | 890697 | [N][#C][C][=C][N][=C][Branch2][Ring1][Branch2][N][C][C][=C][C][=C][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][Ring1][=N][C][Branch1][C][Cl][=C][Ring2][Ring1][=Branch1] | N#Cc1cnc6c(Cl)c1.c18cccc7c1.N14CCCC1.C47=O.N56.C58 |
CCSc1ccc(NC(=O)c2ccc(F)cc2F)cn1 | 696235 | [C][C][S][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=N][Ring1][P] | c16ccc(F)cc1F.c17ccc5cn1.C36=O.CC4.S47.N35 |
CC(NC(=O)c1ccnc(N2CCCCC2C)c1)c1nncn1C | 934896 | [C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][#Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][=N][C][=N][N][=C][N][Ring1][Branch1][C] | c16ccnc5c1.N15CCCCC1C.c17nncn1C.CC47.C36=O.N34 |
CNc1ncc(C(=O)N2CCCC(CO)(CCOC)C2)cn1 | 1410337 | [C][N][C][=N][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][Branch1][Ring1][C][O][Branch1][Branch1][C][C][O][C][C][Ring1][N][C][=N][Ring2][Ring1][Ring2] | N13CCCC78C1.c15ncc6cn1.C36=O.C8C4.CN5.C7O.O4C |
Cc1nc(-c2ccc(F)cc2)sc1C(=O)C(C#N)c1ccccn1 | 557315 | [C][C][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][C][=Ring1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][C][=C][C][=C][C][=N][Ring1][=Branch1] | Cc1nc5sc13.c15ccc(F)cc1.C3(=O)C4C#N.c14ccccn1 |
C=C(C)Cn1cnc2c(oc3nc4c(cc32)COC(C)(C)C4)c1=O | 53391 | [C][=C][Branch1][C][C][C][N][C][=N][C][=C][Branch2][Ring1][#Branch2][O][C][=N][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch2][C][Ring2][Ring1][Ring1][=O] | n15cnc2c(oc3nc4c(cc32)COC(C)(C)C4)c1=O.C=C(C)C5 |
CCN(CC)C(=O)c1ccc(Cl)c(NC(=O)Cc2ccccn2)c1 | 755503 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][#C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][P] | c18ccc(Cl)c7c1.c19ccccn1.C4(=O)C9.N356.C38=O.CC5.C6C.N47 |
CC(=O)c1ccc(OC(=O)Cc2c(C)nn(CC(C)C)c2C)cc1 | 921463 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch2][O][C][=Branch1][C][=O][C][C][C][Branch1][C][C][=N][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Ring1][#Branch2][C][C][=C][Ring2][Ring1][Branch1] | c17c(C)nn6c1C.c15ccc4cc1.C3(=O)C7.C6C(C)C.CC5=O.O34 |
CC1(C)C(=O)NCCN1C(=O)c1cccc(C(F)(F)F)c1 | 225446 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2] | CC1(C)C(=O)NCCN12.c13cccc4c1.C4(F)(F)F.C23=O |
C#CCOc1ccccc1CN1CCN(C(=O)CC(F)(F)F)CC1 | 1920164 | [C][#C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][=N] | c14ccccc16.N15CCN2CC1.C2(=O)CC(F)(F)F.C#CC3.O34.C56 |
CCc1c(C)nn(C(=O)c2ccc(NC(=O)C(C)C)cc2)c1C | 1197091 | [C][C][C][C][Branch1][C][C][=N][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][=C][Ring1][N][C][=Ring2][Ring1][Ring2][C] | c16c(C)nn(C5=O)c1C.c15ccc4cc1.C3(=O)C(C)C.CC6.N34 |
O=C(c1ccsc1)N1CCCC2(CCN(c3cccnc3)CC2)C1 | 1750893 | [O][=C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][N][C][C][C][C][Branch2][Ring1][C][C][C][N][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][N][C][Ring1][P] | N14CCCC2(CCN5CC2)C1.c15cccnc1.c16ccsc1.O=C46 |
c1cncc(-c2n[nH]cc2CN2CCOC3CCCCC32)c1 | 1418348 | [C][=C][N][=C][C][Branch2][Ring1][#Branch1][C][=N][NH1][C][=C][Ring1][Branch1][C][N][C][C][O][C][C][C][C][C][C][Ring1][=Branch1][Ring1][#Branch2][=C][Ring2][Ring1][=Branch1] | N14CCOC2CCCCC21.c1cncc6c1.c16n[nH]cc15.C45 |
Cc1ccc(NCc2cc(C(F)(F)F)n(C)n2)cc1 | 1621182 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][Branch1][C][C][N][=Ring1][#Branch2][C][=C][Ring2][Ring1][C] | Cc1ccc4cc1.c15cc6n(C)n1.C6(F)(F)F.N34.C35 |
CNS(=O)(=O)c1ccccc1N1CCN(Cc2cc[nH]n2)CC1 | 1439881 | [C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][=Branch2][C][C][C][=C][NH1][N][=Ring1][Branch1][C][C][Ring1][N] | S4(=O)(=O)c1ccccc15.N15CCN3CC1.c16cc[nH]n1.CN4.C36 |
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