SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
COCc1oc(-c2cccc(OCC(C)C)c2)cc1CO | 1144435 | [C][O][C][C][O][C][Branch2][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][O][C][C][Branch1][C][C][C][=C][Ring1][O][=C][C][=Ring1][S][C][O] | c16oc8cc17.c18cccc5c1.C4C(C)C.CO3.C36.O45.C7O |
COc1ccc(NC(=O)n2ncc3ccccc32)cc1 | 860417 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][Ring2][Ring1][C] | C4(=O)n1ncc2ccccc21.c15ccc6cc1.CO5.N46 |
Cc1ccc2ncc(C(=O)NCCCNc3ccccc3)n2c1 | 1392309 | [C][C][C][=C][C][=N][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][C][C][=Ring2][Ring1][=Branch1] | Cc1ccc2ncc8n2c1.c17ccccc1.C5CC6.C48=O.N45.N67 |
Cc1cnn(CC(=O)N2CCN(Cc3ccc4c(c3)CCO4)CC2)c1 | 984309 | [C][C][C][=N][N][Branch2][Ring1][S][C][C][=Branch1][C][=O][N][C][C][N][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][Ring1][=Branch1][C][C][Ring1][S][C][=Ring2][Ring1][Branch2] | c18ccc2c(c1)CCO2.N15CCN6CC1.Cc1cnn7c1.C7C5=O.C68 |
COc1ccnc(NC(=O)C(C)c2c(C)noc2C)c1 | 1912964 | [C][O][C][=C][C][=N][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][=C][Ring2][Ring1][C] | c14ccnc5c1.c16c(C)noc1C.C3(=O)C6C.CO4.N35 |
CN(C)C(CNC(=O)C1COCCO1)c1c(F)cccc1F | 1205683 | [C][N][Branch1][C][C][C][Branch1][#C][C][N][C][=Branch1][C][=O][C][C][O][C][C][O][Ring1][=Branch1][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F] | c16c(F)cccc1F.C15COCCO1.C36C4.CN3C.C25=O.N24 |
Cc1ccn2c(=NC(=O)COc3ccc(C)c(C)c3)[nH]nc2c1 | 1307725 | [C][C][C][=C][N][C][=Branch2][Ring1][=Branch1][=N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][NH1][N][=C][Ring2][Ring1][C][C][=Ring2][Ring1][=Branch1] | Cc1ccn2c(=NC(=O)C4)[nH]nc2c1.c15ccc(C)c(C)c1.O45 |
COCC(=O)NCC(=O)Nc1cc(Cl)ccc1Cl | 635287 | [C][O][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl] | c16cc(Cl)ccc1Cl.C4C2=O.C5C3=O.CO4.N25.N36 |
O=C(c1ccnc(OC2CCC2)c1)N1CCN(c2ncccn2)CC1 | 1732879 | [O][=C][Branch2][Ring1][C][C][=C][C][=N][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring2][=C][Ring1][O][N][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N] | c17ccnc4c1.N13CCN6CC1.c16ncccn1.C15CCC1.O=C37.O45 |
CC(C)(C)NC(=O)c1cc(F)cc(Br)c1 | 622983 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][Br][=C][Ring1][Branch2] | c14cc(F)cc(Br)c1.CC3(C)C.C24=O.N23 |
CCN(C1CCCC1)S(=O)(=O)c1cccc(C(N)=O)c1 | 1162020 | [C][C][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2] | S3(=O)(=O)c1cccc5c1.C14CCCC1.N234.C5(N)=O.CC2 |
CS(=O)(=O)c1ccc(CCOC(=O)CN)cc1 | 1113983 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][C][C][O][C][=Branch1][C][=O][C][N][C][=C][Ring1][=N] | CS(=O)(=O)c1ccc4cc1.C2(=O)CN.C4C3.O23 |
CCCCS(=O)(=O)Nc1cc(Cl)ccc1N | 350911 | [C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N] | c13cc(Cl)ccc1N.CCCCS2(=O)=O.N23 |
COc1cc(CNc2ncc(C(N)=O)s2)cc(OC)c1OC | 1484088 | [C][O][C][=C][C][Branch1][P][C][N][C][=N][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][S][Ring1][Branch2][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][C][O][C] | c13cc9cc4c15.c17ncc8s1.C8(N)=O.CO3.C69.N67.O4C.O5C |
O=C(Nc1cnn(CC(F)F)c1)c1cccc(-n2cccn2)n1 | 1122725 | [O][=C][Branch1][P][N][C][C][=N][N][Branch1][#Branch1][C][C][Branch1][C][F][F][C][=Ring1][=Branch2][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=N][Ring1][O] | c15cccc7n1.c14cnn6c1.n17cccn1.C6C(F)F.O=C35.N34 |
COc1ccc(C(=O)N2CCN(Cc3ccon3)CC2)cc1OC | 1150348 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][C][C][=C][O][N][=Ring1][Branch1][C][C][Ring1][N][C][=C][Ring2][Ring1][Ring2][O][C] | c15ccc8cc16.N14CCN7CC1.c19ccon1.C48=O.CO5.C79.O6C |
CCOC(=O)c1csc(C(=O)NC(C)(C)C)n1 | 1098612 | [C][C][O][C][=Branch1][C][=O][C][=C][S][C][Branch1][=C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=N][Ring1][N] | c16csc7n1.C5(C)(C)C.C26=O.C37=O.CC4.O24.N35 |
O=S(=O)(NCc1cccn1Cc1ccccc1)c1ccccc1F | 464056 | [O][=S][=Branch1][C][=O][Branch2][Ring1][Ring1][N][C][C][=C][C][=C][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | O=S3(=O)c1ccccc1F.c15cccn14.c16ccccc1.N23.C25.C46 |
CCn1cc(C(=O)Nc2ccc(Br)cc2)c2cccnc21 | 870937 | [C][C][N][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring2][Ring1][Ring1] | n16cc5c2cccnc21.c14ccc(Br)cc1.C35=O.CC6.N34 |
O=C(NCc1nncn1C1CC1)Nc1ccccc1OC(F)F | 1284145 | [O][=C][Branch1][#C][N][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][F] | c16ccccc14.c17nncn18.O4C(F)F.O=C23.C18CC1.N25.C57.N36 |
COCCNC(=O)c1csc(-c2ccc(OC(C)C)cc2)n1 | 1635084 | [C][O][C][C][N][C][=Branch1][C][=O][C][=C][S][C][Branch1][P][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][=N][Ring1][#C] | c19ccc6cc1.c18csc9n1.C4C7.C38=O.C5(C)C.CO4.N37.O56 |
O=C(NCc1ccc(-n2ccnc2)cc1)c1cc2ccccc2c(=O)[nH]1 | 1683364 | [O][=C][Branch2][Ring1][Ring2][N][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring1][O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][Ring1][O] | c15cc2ccccc2c(=O)[nH]1.c16ccc7cc1.n17ccnc1.O=C35.N34.C46 |
COC(=O)c1ccc(NC(=O)COC(=O)c2ccc(F)cc2N)cc1 | 154773 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=C][Ring2][Ring1][Branch1] | c19ccc(F)cc1N.c18ccc7cc1.C5(=O)C6.C38=O.C49=O.CO3.N57.O46 |
CC1CC1c1ccc(CCC(=O)N2CCCC(n3cccn3)C2)o1 | 892955 | [C][C][C][C][Ring1][Ring1][C][=C][C][=C][Branch2][Ring1][Branch2][C][C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][Ring1][O][O][Ring2][Ring1][Ring2] | N14CCCC6C1.c17ccc5o1.C5CC4=O.n16cccn1.CC1CC17 |
COCC(=O)Nc1ccc(Br)cc1F | 30417 | [C][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][F] | c14ccc(Br)cc1F.C3C2=O.CO3.N24 |
CCC(COC)NC(=O)c1ccc2oc(C)cc2c1 | 1566755 | [C][C][C][Branch1][Ring2][C][O][C][N][C][=Branch1][C][=O][C][=C][C][=C][O][C][Branch1][C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2] | c16ccc2oc(C)cc2c1.CCC5C4.C36=O.O4C.N35 |
CC(Sc1nnnn1C1CC1)C(=O)N=c1[nH]nc2ccccn12 | 817095 | [C][C][Branch1][=C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][=C][NH1][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1] | CC3C(=O)N=c1[nH]nc2ccccn12.c15nnnn14.C14CC1.S35 |
CCN(CCC#N)S(=O)(=O)c1cc(C)ccc1OC | 426227 | [C][C][N][Branch1][Branch1][C][C][C][#N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][O][C] | S5(=O)(=O)c1cc(C)ccc12.C4CC#N.N345.CC3.O2C |
COC(=O)C(Nc1cc(C(C)=O)ccc1F)C(C)C | 1252430 | [C][O][C][=Branch1][C][=O][C][Branch2][Ring1][C][N][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][C][=C][Ring1][=Branch2][F][C][Branch1][C][C][C] | c14cc5ccc1F.C2(=O)C3C(C)C.C5(C)=O.CO2.N34 |
CC(=O)N1CCN(CC(=O)Nc2cccc(Cl)c2Cl)CC1 | 1788600 | [C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][C][C][Ring2][Ring1][C] | c16cccc(Cl)c1Cl.N13CCN5CC1.C5C4=O.CC3=O.N46 |
CC(CNC(=O)NC1CCOC2(CCCC2)C1)c1ccsc1 | 1461765 | [C][C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][N][C][C][C][O][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][Ring1][#Branch2][C][C][=C][S][C][=Ring1][Branch1] | C16CCOC2(CCCC2)C1.c17ccsc1.CC7C5.C34=O.N35.N46 |
CC(=O)OC(C(=O)NCCc1ccccc1)c1cccnc1 | 101415 | [C][C][=Branch1][C][=O][O][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1] | c17ccccc1.c16cccnc1.C46C3=O.CC2=O.C5C7.O24.N35 |
CCCN(CCC)C(=O)c1coc(NC(=O)c2ccccc2)n1 | 965003 | [C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][O][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][=C] | c18coc7n1.c19ccccc1.CCC5.N356.C6CC.C38=O.C49=O.N47 |
Cc1cc(C(=O)N2CC(=O)N(c3ccccc3C#N)CC2C)c(C)o1 | 1897519 | [C][C][=C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][C][C][Ring1][#C][C][=C][Branch1][C][C][O][Ring2][Ring1][Branch2] | N14CC(=O)N6CC1C.c16ccccc1C#N.Cc1cc5c(C)o1.C45=O |
Cc1ccc(S(=O)(=O)Nc2cccc(NC(=O)CO)c2)c(C)c1 | 1193787 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Branch2][N][C][=Branch1][C][=O][C][O][=C][Ring1][O][C][Branch1][C][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc(S4(=O)=O)c(C)c1.c15cccc6c1.C3(=O)CO.N45.N36 |
CC(C)N(C)C(=O)NC1CC(=O)N(CC(F)(F)F)C1 | 1291638 | [C][C][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][O] | C15CC(=O)N6C1.C6C(F)(F)F.CC4C.N24C.C23=O.N35 |
Cc1ccc2c(CC(=O)OCc3csc(C)n3)coc2c1 | 76495 | [C][C][=C][C][=C][C][Branch2][Ring1][C][C][C][=Branch1][C][=O][O][C][C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1][=C][O][C][Ring1][S][=C][Ring2][Ring1][Ring2] | Cc1ccc2c7coc2c1.c16csc(C)n1.C7C4=O.O45.C56 |
Cc1cc(C(=O)NCc2ccc3c(c2)CCC3)c2c(C)noc2n1 | 825784 | [C][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][=C][C][Branch1][C][C][=N][O][C][Ring1][=Branch1][=N][Ring2][Ring1][#Branch1] | Cc1cc6c2c(C)noc2n1.c17ccc2c(c1)CCC2.C46=O.N45.C57 |
CCNc1ncnc2sc(C(=O)N3CCC(C)CC3)c(C)c12 | 1615003 | [C][C][N][C][=N][C][=N][C][S][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][=C][Branch1][C][C][C][Ring2][Ring1][Ring1][=Ring1][#C] | c16ncnc2sc7c(C)c12.N14CCC(C)CC1.C47=O.CC5.N56 |
CCc1ccc(NC(=O)c2cc(CN3CCOCC3)on2)cc1 | 343149 | [C][C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][=C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][O][N][=Ring1][N][C][=C][Ring2][Ring1][Branch1] | c19ccc6cc1.c17cc8on1.N15CCOCC1.C47=O.CC9.N46.C58 |
COCCN(Cc1ccccc1)C(=O)c1nccnc1N | 1718369 | [C][O][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=N][C][=C][N][=C][Ring1][=Branch1][N] | c16nccnc1N.c17ccccc1.C3C4.N245.C26=O.CO3.C57 |
CNc1ccc(C(=O)NC(C)c2nncn2C)cc1 | 722892 | [C][N][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=N][N][=C][N][Ring1][Branch1][C][C][=C][Ring1][P] | c15ccc6cc1.c17nncn1C.C36=O.C47C.CN5.N34 |
CCOc1ccc(CNC(=O)NCc2cccc(C(N)=O)c2)cc1F | 1863808 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][Branch1][F] | c16ccc%10cc1F.c1%11cccc9c1.C34=O.C9(N)=O.CC5.O56.C7%10.N37.N48.C8%11 |
NS(=O)(=O)C1CCOCC1Cc1c(Cl)cccc1Cl | 1449242 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][O][C][C][Ring1][=Branch1][C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl] | NS(=O)(=O)C1CCOCC12.c13c(Cl)cccc1Cl.C23 |
CCN1CC2(CCN(C(=O)c3cccc(C)c3)CC2)C(COC)C1=O | 1513478 | [C][C][N][C][C][Branch2][Ring1][=Branch2][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][Ring1][#C][C][Branch1][Ring2][C][O][C][C][Ring2][Ring1][=Branch1][=O] | N17CC2(CCN4CC2)C8C1=O.c16cccc(C)c1.C46=O.CC7.C58.O5C |
COCc1cccc(NC(=O)c2cccc3cn[nH]c23)c1 | 1803717 | [C][O][C][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][C][=N][NH1][C][Ring1][=Branch2][=Ring1][Branch1][=C][Ring2][Ring1][C] | c17cccc2cn[nH]c12.c18cccc6c1.C47=O.CO5.C58.N46 |
CN(Cc1nnc2ccccn12)C(=O)C1Cc2cc(Cl)ccc2O1 | 1862418 | [C][N][Branch1][#C][C][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][Ring1][#Branch2] | C15Cc2cc(Cl)ccc2O1.c16nnc2ccccn12.CN34.C35=O.C46 |
Cc1[nH]ncc1CCCNC(=O)c1cc2ccc(Cl)cc2[nH]1 | 1883363 | [C][C][NH1][N][=C][C][=Ring1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2] | c15cc2ccc(Cl)cc2[nH]1.Cc1[nH]ncc16.C6CC4.C35=O.N34 |
Cc1nc2ccccc2cc1C(=O)OCC(=O)NC(C)c1ccco1 | 184435 | [C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][O][Ring1][Branch1] | Cc1nc2ccccc2cc17.c18ccco1.C5C4=O.C37=O.C68C.O35.N46 |
CC(C)CC(C#N)NC(=O)C1CC(=O)N(CCN2CCOCC2)C1 | 955285 | [C][C][Branch1][C][C][C][C][Branch1][Ring1][C][#N][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][Ring1][=C] | CC(C)CC4C#N.C16CC(=O)N7C1.N15CCOCC1.C36=O.C7C5.N34 |
COCCNC(=O)c1ccc(NC(=O)C2CCCC2)cc1 | 1197043 | [C][O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=C] | c19ccc7cc1.C18CCCC1.C5C6.C39=O.C48=O.CO5.N36.N47 |
CN(CC(=O)NCCO)S(=O)(=O)c1ccccc1 | 285852 | [C][N][Branch1][#Branch2][C][C][=Branch1][C][=O][N][C][C][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | S5(=O)(=O)c1ccccc1.C3C2=O.CN35.C4CO.N24 |
CCN(C1CCCC1)S(=O)(=O)c1ccc(F)cc1F | 1095140 | [C][C][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] | S3(=O)(=O)c1ccc(F)cc1F.C14CCCC1.N234.CC2 |
O=C(Nc1ccccn1)C1CC(=O)N(c2ccccc2Cl)C1 | 515099 | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Ring1][=N] | C15CC(=O)N6C1.c16ccccc1Cl.c14ccccn1.O=C35.N34 |
COc1cc(NC(=O)c2c(C)nn(C)c2C)cc(OC)c1OC | 744628 | [C][O][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][C][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring1][O][C] | c14cc7cc5c16.c18c(C)nn(C)c1C.C38=O.CO4.N37.O5C.O6C |
CCn1c(=O)n(CC)c2cc(C(O)C3CCCO3)c(C)cc21 | 800203 | [C][C][N][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][=C][C][Branch1][N][C][Branch1][C][O][C][C][C][C][O][Ring1][Branch1][=C][Branch1][C][C][C][=C][Ring1][=C][Ring2][Ring1][Ring2] | n14c(=O)n5c2cc7c(C)cc21.C16CCCO1.C67O.CC4.C5C |
COCC(C)N(Cc1cccc(C)c1)C(=O)c1ccnn1C(F)F | 301394 | [C][O][C][C][Branch1][C][C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=N][N][Ring1][Branch1][C][Branch1][C][F][F] | c18cccc(C)c1.c16ccnn17.C3C4C.N245.C26=O.C7(F)F.CO3.C58 |
CC1Oc2ccccc2N(CC(=O)Nc2cnn(C)c2)C1=O | 531679 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][P][C][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][Ring2][Ring1][Ring2][=O] | CC1Oc2ccccc2N(CC3=O)C1=O.c14cnn(C)c1.N34 |
O=C(NCC1CCC1)Nc1nnc(-c2ccsc2)s1 | 676548 | [O][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][Ring2][N][C][=N][N][=C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][S][Ring1][#Branch2] | c16nnc8s1.c18ccsc1.C17CCC1.O=C34.N35.C57.N46 |
CCCn1cc(S(=O)(=O)N(C)Cc2ccnn2C)cn1 | 1621720 | [C][C][C][N][C][=C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=N][N][Ring1][Branch1][C][C][=N][Ring1][P] | n15cc(S4(=O)=O)cn1.c16ccnn1C.CCC5.N34C.C36 |
O=C(c1n[nH]c2c1CCCC2)N1CCN(c2ccc(Cl)cc2)CC1 | 726175 | [O][=C][Branch1][=C][C][=N][NH1][C][=C][Ring1][Branch1][C][C][C][C][Ring1][=Branch1][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][=N] | c15n[nH]c2c1CCCC2.N13CCN4CC1.c14ccc(Cl)cc1.O=C35 |
COc1ccc(CN(C)C(=O)COCc2nc(C)no2)cc1C | 1071736 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][O][C][C][=N][C][Branch1][C][C][=N][O][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2][C] | c16ccc9cc1C.c18nc(C)no1.C3(=O)C4.N37C.CO6.C79.O45.C58 |
CCC(C)(C)C(=O)Nc1cc(C(=O)OC)cc(C(=O)OC)c1 | 22940 | [C][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=C] | c15cc6cc7c1.CCC(C)(C)C4=O.C26=O.C37=O.N45.O2C.O3C |
Cc1cc(CN(C)C(=O)Nc2ccn(Cc3ccccc3)n2)no1 | 1721200 | [C][C][=C][C][Branch2][Ring1][=N][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][N][=N][O][Ring2][Ring1][#Branch1] | Cc1cc9no1.c17ccn8n1.c1%10ccccc1.N46C.C45=O.C69.N57.C8%10 |
CSc1nc2oc3ccccc3c(=O)c2c(=O)n1C(C)C | 115110 | [C][S][C][=N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Ring1][O][C][=Branch1][C][=O][N][Ring1][S][C][Branch1][C][C][C] | c15nc2oc3ccccc3c(=O)c2c(=O)n14.C4(C)C.CS5 |
Cc1cc2ncn(CC(=O)NCC3CCCO3)c2cc1C | 429563 | [C][C][=C][C][N][=C][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1][C][=Ring1][#C][C][=C][Ring2][Ring1][Ring1][C] | Cc1cc2ncn6c2cc1C.C17CCCO1.C6C4=O.N45.C57 |
Cc1nc2ccc(NC(=O)N3CCC(N4CCOC4=O)CC3)cc2[nH]1 | 1569416 | [C][C][=N][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch2][N][C][C][O][C][Ring1][Branch1][=O][C][C][Ring1][N][C][=C][Ring2][Ring1][Branch1][NH1][Ring2][Ring1][Branch2] | Cc1nc2ccc7cc2[nH]1.N16CCC8CC1.N18CCOC1=O.C56=O.N57 |
CCC(Oc1ccc(C)cc1)C(=O)Nc1ccccc1C(=O)NC | 270790 | [C][C][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C] | c15ccc(C)cc1.c16ccccc17.CCC4C2=O.C37=O.O45.N26.N3C |
Nc1oc(C(F)(F)F)cc1C(=O)c1ccncc1 | 1111803 | [N][C][O][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1] | Nc1oc4cc12.c13ccncc1.C4(F)(F)F.C23=O |
Cc1nc(NCc2ccco2)sc1C(=O)NCCC(C)C | 601285 | [C][C][N][=C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][S][C][=Ring1][N][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C] | Cc1nc6sc17.c18ccco1.C5CC(C)C.C37=O.N46.C48.N35 |
CCCNC(=O)CC(NC(N)=O)c1ccccc1C | 1221458 | [C][C][C][N][C][=Branch1][C][=O][C][C][Branch1][#Branch1][N][C][Branch1][C][N][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C] | c16ccccc1C.C2(=O)CC56.CCC4.C3(N)=O.N24.N35 |
COC(=O)C(NC(=O)c1cc(C)on1)c1ccc(Cl)c(F)c1 | 1325068 | [C][O][C][=Branch1][C][=O][C][Branch1][S][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][F][=C][Ring1][Branch2] | c16ccc(Cl)c(F)c1.c15cc(C)on1.C2(=O)C46.C35=O.CO2.N34 |
CCOc1cc(CNC(=O)c2c(F)cccc2Cl)ccc1OC | 1024487 | [C][C][O][C][=C][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][=C][C][=C][Ring2][Ring1][C][O][C] | c15cc9ccc16.c18c(F)cccc1Cl.C38=O.CC4.O45.C79.N37.O6C |
Nn1c(SCC(=O)N2CCCC2)nnc1-c1ccccc1F | 1768911 | [N][N][C][Branch1][=C][S][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=N][N][=C][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | Nn1c5nnc16.c16ccccc1F.N13CCCC1.C4C3=O.S45 |
CCCOC(=O)c1cc(NC(=O)C(C)C)ccc1O | 53119 | [C][C][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][C][=C][C][=C][Ring1][N][O] | c16cc5ccc1O.C3(=O)C(C)C.CCC4.C26=O.O24.N35 |
Cc1sc(NC(=O)c2c(F)cccc2F)c(C#N)c1C | 41939 | [C][C][S][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][=C][Branch1][Ring1][C][#N][C][=Ring2][Ring1][C][C] | Cc1sc4c(C#N)c1C.c15c(F)cccc1F.C35=O.N34 |
COC(=O)C(OC(=O)c1ccc2c(c1)CCC(=O)N2)c1ccccc1 | 186379 | [C][O][C][=Branch1][C][=O][C][Branch2][Ring1][=Branch2][O][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16ccc2c(c1)CCC(=O)N2.c17ccccc1.C3(=O)C57.C46=O.CO3.O45 |
CCNC(=O)C(C)NC(=O)Nc1cccc(N)c1 | 674560 | [C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1] | c17cccc(N)c1.C2(=O)C6C.C34=O.CC5.N25.N36.N47 |
CCOc1ccc(C(=O)C(C#N)c2nc(C)cs2)cc1OC | 558258 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1][C][=C][Ring1][P][O][C] | c14ccc6cc15.C6(=O)C7C#N.c17nc(C)cs1.CC3.O34.O5C |
CN(CCOc1ccccc1F)C(=O)CN1CCOCC1 | 1231336 | [C][N][Branch1][=N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][C][N][C][C][O][C][C][Ring1][=Branch1] | c14ccccc1F.N16CCOCC1.C2(=O)C6.CN25.C5C3.O34 |
COc1ccc(CNC(=O)C(C)Sc2ccccn2)cn1 | 1278022 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=N][Ring2][Ring1][Ring1] | c14ccc7cn1.c18ccccn1.C3(=O)C6C.CO4.C57.N35.S68 |
COc1ccc(C2(O)C(=O)Nc3ccc(C)cc32)cc1 | 96161 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][Branch1][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][Ring1][N][C][=C][Ring2][Ring1][C] | c14ccc(C2(O)C(=O)Nc3ccc(C)cc32)cc1.CO4 |
Cc1cccc(N2CCN(C(=O)c3ccc(=O)n(C)c3)CC2)c1C | 1074222 | [C][C][=C][C][=C][C][Branch2][Ring1][=C][N][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Ring1][Branch2][C][C][Ring1][S][=C][Ring2][Ring1][=Branch1][C] | Cc1cccc5c1C.c16ccc(=O)n(C)c1.N15CCN4CC1.C46=O |
Cc1csc(CCNC(c2cccs2)C(C)C)n1 | 851134 | [C][C][=C][S][C][Branch2][Ring1][Ring1][C][C][N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][Branch1][C][C][C][=N][Ring1][P] | Cc1csc5n1.C46C(C)C.c16cccs1.C5C3.N34 |
Cc1cc(-c2nc(-c3cccs3)no2)c(C)n1C1CC1 | 1063303 | [C][C][=C][C][Branch1][P][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][O][Ring1][#Branch2][=C][Branch1][C][C][N][Ring1][S][C][C][C][Ring1][Ring1] | Cc1cc6c(C)n14.c16nc5no1.c15cccs1.C14CC1 |
CN(C(=O)C1COCC(=O)N1Cc1ccccc1)c1ccccc1 | 1865899 | [C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][C][O][C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | C14COCC(=O)N15.c16ccccc1.c13ccccc1.CN23.C24=O.C56 |
COCC(O)CN(C)C(=O)NC(C)c1ccc2c(c1)OCCO2 | 883260 | [C][O][C][C][Branch1][C][O][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c18ccc2c(c1)OCCO2.C5C(O)C6.N36C.C34=O.C78C.CO5.N47 |
COc1ccc2c(ccn2CC(=O)NCCc2ccncc2)c1 | 1227481 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Branch1] | c14ccc2c(ccn26)c1.c17ccncc1.C6C3=O.C5C7.CO4.N35 |
CCCc1cc(=O)[nH]c(SC(CC)C(=O)Nc2cc(C)on2)n1 | 199459 | [C][C][C][C][=C][C][=Branch1][C][=O][NH1][C][Branch2][Ring1][=Branch1][S][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][=N][Ring2][Ring1][Ring2] | c16cc(=O)[nH]c7n1.C4(CC)C3=O.c15cc(C)on1.CCC6.S47.N35 |
CCC(CNC(=O)NCCO)Cc1cccc(Br)c1 | 1151182 | [C][C][C][Branch1][O][C][N][C][=Branch1][C][=O][N][C][C][O][C][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] | c16cccc(Br)c1.CCC(C4)C6.C23=O.C5CO.N24.N35 |
Nc1ccc(Cl)cc1NC(=O)C1CCCOC1 | 837894 | [N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][C][O][C][Ring1][=Branch1] | Nc1ccc(Cl)cc13.C14CCCOC1.C24=O.N23 |
N#CC(NS(=O)(=O)c1ccccc1)c1ccncc1 | 707074 | [N][#C][C][Branch1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1] | S3(=O)(=O)c1ccccc1.c14ccncc1.N#CC24.N23 |
CCC(C(N)=O)n1c(C(=O)OC)ccc1-c1ccco1 | 1836235 | [C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][N][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Ring1][=Branch2][C][=C][C][=C][O][Ring1][Branch1] | n14c3ccc15.CCC4C(N)=O.c15ccco1.C23=O.O2C |
O=C(NCC(F)(F)F)Nc1ccc(Cl)cc1 | 823625 | [O][=C][Branch1][O][N][C][C][Branch1][C][F][Branch1][C][F][F][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c15ccc(Cl)cc1.C4C(F)(F)F.O=C23.N24.N35 |
COc1ccc(C(=O)NCc2cc(Cl)cc3c2OCOC3)cc1 | 551552 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][O][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1] | c18cc(Cl)cc2c1OCOC2.c15ccc7cc1.C47=O.CO5.N46.C68 |
C=CCCCN(C)C(=O)c1ccc(C(=O)N(C)C)nc1C | 1119588 | [C][=C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][N][=C][Ring1][O][C] | c16ccc5nc1C.C=CCCC4.N24C.C26=O.C35=O.N3(C)C |
CCOc1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(N)cc12 | 1476357 | [C][C][O][C][=C][N][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=N][C][=C][Branch1][C][N][C][=C][Ring2][Ring1][Ring2][Ring1][#Branch1] | c14cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(N)cc12.CC3.O34 |
Cc1nc(CC(=O)OCC(=O)NC(C)C)cs1 | 360235 | [C][C][=N][C][Branch2][Ring1][C][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][S][Ring1][S] | Cc1nc6cs1.C6C2=O.C4C3=O.C5(C)C.O24.N35 |
Cn1cnnc1C1CCCN(C(=O)Nc2nncs2)C1 | 884218 | [C][N][C][=N][N][=C][Ring1][Branch1][C][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][N][C][=N][N][=C][S][Ring1][Branch1][C][Ring1][=C] | C16CCCN3C1.Cn1cnnc16.c15nncs1.C34=O.N45 |
CCc1nc2n(n1)CCCC2NC(=O)NCc1ccc(C)c(F)c1 | 1298216 | [C][C][C][N][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][C][C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][F][=C][Ring1][Branch2] | c16nc2n(n1)CCCC2N3.c17ccc(C)c(F)c1.C34=O.CC6.N45.C57 |
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