SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
Cn1nccc1CNC(=O)Cc1csc(C(C)(C)C)n1 | 938382 | [C][N][N][=C][C][=C][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][Ring1][=Branch2] | Cn1nccc14.c15csc6n1.C2(=O)C5.C6(C)(C)C.C34.N23 |
COc1cc(CNC(=O)N(Cc2ccc(Cl)cc2)C2CC2)ccn1 | 1232831 | [C][O][C][=C][C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][C][Ring1][Ring1][=C][C][=N][Ring2][Ring1][=Branch1] | c15cc9ccn1.c1%10ccc(Cl)cc1.C34=O.N478.C18CC1.CO5.C69.N36.C7%10 |
CCn1cc(C(=O)NC(C)COc2ccccc2F)c(C(C)C)n1 | 1456984 | [C][C][N][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][Ring2][Ring1][=Branch1] | n18cc7c9n1.c15ccccc1F.C6(C)C4.C37=O.C9(C)C.CC8.N36.O45 |
CN(CCCOc1ccc(F)cc1)C(=O)c1nccnc1N | 1856862 | [C][N][Branch1][S][C][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=N][C][=C][N][=C][Ring1][=Branch1][N] | c14ccc(F)cc1.c16nccnc1N.C5CC3.CN25.C26=O.O34 |
COc1ccc(Nc2nc(C)nc3onc(C)c23)c(OC)c1 | 464636 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=N][C][Branch1][C][C][=N][C][O][N][=C][Branch1][C][C][C][Ring1][O][=Ring1][=Branch1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring2] | c16nc(C)nc2onc(C)c12.c14ccc7c5c1.CO4.N67.O5C |
C=CCNC(=O)Nc1cccc(-c2nccs2)c1 | 656923 | [C][=C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][=C][Ring1][O] | c16cccc7c1.c17nccs1.C=CC5.C34=O.N35.N46 |
C=CCNC(=O)C(C)OC(=O)c1cn(C)c2ccccc12 | 1601405 | [C][=C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | c17cn(C)c2ccccc12.C4(=O)C5C.C=CC6.C37=O.N46.O35 |
CN(CCn1cnnc1)c1nc2ccccc2nc1N1CCOCC1 | 1467022 | [C][N][Branch1][#Branch2][C][C][N][C][=N][N][=C][Ring1][Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][N][C][C][O][C][C][Ring1][=Branch1] | c14nc2ccccc2nc15.N15CCOCC1.n16cnnc1.CN34.C3C6 |
COc1cc(C)sc1C(=O)Oc1cccc(N2CCCC2=O)c1 | 1041908 | [C][O][C][C][=C][Branch1][C][C][S][C][=Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][Ring1][N] | c14cc(C)sc16.c15cccc7c1.N17CCCC1=O.C36=O.CO4.O35 |
CC(O)c1nnc2n1NC(c1ccccc1Cl)OC2C | 1773139 | [C][C][Branch1][C][O][C][=N][N][=C][N][Ring1][Branch1][N][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][O][C][Ring1][=N][C] | c13nnc2n1NC4OC2C.c14ccccc1Cl.CC3O |
COc1ccccc1-c1noc(-c2nn(-c3ccccc3)ccc2=O)n1 | 670445 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][O][C][Branch2][Ring1][Ring2][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Ring1][N][=O][=N][Ring2][Ring1][C] | c16nn5ccc1=O.c14ccccc17.c17noc6n1.c15ccccc1.CO4 |
O=S(=O)(NCC1CCCO1)c1cc(F)ccc1F | 139333 | [O][=S][=Branch1][C][=O][Branch1][#Branch2][N][C][C][C][C][C][O][Ring1][Branch1][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F] | O=S3(=O)c1cc(F)ccc1F.C14CCCO1.N23.C24 |
Cc1nc(NCc2ccco2)c2c(C)nn(-c3ccccc3)c2n1 | 468464 | [C][C][=N][C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][=C][C][Branch1][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][=N][Ring2][Ring1][#Branch1] | Cc1nc5c2c(C)nn7c2n1.c17ccccc1.c16ccco1.N45.C46 |
C=CCc1ccc(OCC(=O)Nc2cc(F)cc(F)c2)c(OC)c1 | 210093 | [C][=C][C][C][=C][C][=C][Branch2][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch1] | c18ccc5c6c1.c17cc(F)cc(F)c1.C4C3=O.C=CC8.O45.N37.O6C |
COC(=O)C1CCN(C(=O)C2(C)Oc3ccccc3NC2=O)CC1 | 559334 | [C][O][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][O][=O][C][C][Ring2][Ring1][Ring2] | C16(C)Oc2ccccc2NC1=O.C17CCN5CC1.C47=O.C56=O.CO4 |
COC(=O)CCNC(=O)c1cc(Cl)ccc1OC(C)C | 664009 | [C][O][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][Branch1][C][C][C] | c17cc(Cl)ccc15.C2(=O)CC6.C37=O.C4(C)C.CO2.N36.O45 |
CCOC1CCCN(C(=O)c2cc(Br)c[nH]2)C1 | 569759 | [C][C][O][C][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][NH1][Ring1][=Branch1][C][Ring1][=C] | C15CCCN3C1.c16cc(Br)c[nH]1.C36=O.CC4.O45 |
COc1ccc(F)cc1NC(=O)N1CCN2C(=O)NCC2C1 | 1424919 | [C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][N][C][C][Ring1][=Branch1][C][Ring1][#Branch2] | N14CCN2C(=O)NCC2C1.c15ccc(F)cc16.C34=O.CO5.N36 |
CCc1ccccc1NC1C(=O)Nc2ccccc21 | 320863 | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | N3C1C(=O)Nc2ccccc21.c14ccccc13.CC4 |
COc1ccc(C(=O)NCC(C)Cn2nc(C)cc2C)cc1OC | 648787 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][C][=C][Ring2][Ring1][Ring2][O][C] | c14ccc7cc15.n18nc(C)cc1C.C6C(C)C8.C37=O.CO4.N36.O5C |
Cc1nc2c(cnn2C(C)C)cc1C(=O)Nc1nccs1 | 206300 | [C][C][=N][C][=C][Branch1][O][C][=N][N][Ring1][Branch1][C][Branch1][C][C][C][C][=C][Ring1][N][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1] | Cc1nc2c(cnn26)cc15.c14nccs1.C6(C)C.C35=O.N34 |
COc1cnc(-c2ccccn2)nc1Oc1ccc(F)cc1F | 44784 | [C][O][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][N][=C][Ring1][N][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] | c14cnc6nc13.c15ccc(F)cc1F.c16ccccn1.CO4.O35 |
Cc1nc(CNC(=O)c2c(C)nn3cccnc23)oc1C | 1578870 | [C][C][N][=C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][C][=C][C][=N][C][=Ring1][#Branch2][Ring1][=Branch1][O][C][=Ring2][Ring1][Ring1][C] | c16c(C)nn2cccnc12.Cc1nc7oc1C.C46=O.C57.N45 |
O=S(=O)(Oc1ccc2ncccc2c1)c1ccc(F)cc1 | 896023 | [O][=S][=Branch1][C][=O][Branch1][S][O][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | O=S(=O)(O3)c1ccc(F)cc1.c13ccc2ncccc2c1 |
Cc1cc(C)c(NC(=O)CNC(=O)C2CCOCC2)c(C)c1 | 376805 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][C][O][C][C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Ring1][Branch1] | Cc1cc(C)c6c(C)c1.C17CCOCC1.C3(=O)C5.C47=O.N36.N45 |
CC(=O)NC1C(=O)Nc2ccccc2SC1c1ccccc1 | 41500 | [C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | C14C(=O)Nc2ccccc2SC15.c15ccccc1.CC3=O.N34 |
OC(c1ccccc1)C1CCN(c2ncnc3ccccc23)CC1 | 383153 | [O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][N][Branch1][#C][C][=N][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][Ring1][S] | c14ncnc2ccccc12.C15CCN4CC1.c16ccccc1.OC56 |
O=C(CCNC(=O)c1cc2ccoc2cn1)NCc1ccco1 | 1171598 | [O][=C][Branch2][Ring1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][C][=C][O][C][=Ring1][Branch1][C][=N][Ring1][=Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1] | c17cc2ccoc2cn1.O=C3CC5.c18ccco1.C47=O.N45.N36.C68 |
Cc1cc(C(=O)NCC(C)c2ccc(F)cc2)c2c(C)nn(C)c2n1 | 1697128 | [C][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][C][Branch1][C][C][=N][N][Branch1][C][C][C][Ring1][#Branch1][=N][Ring2][Ring1][Branch2] | Cc1cc5c2c(C)nn(C)c2n1.c16ccc(F)cc1.C4C6C.C35=O.N34 |
CCCC(=O)NCCn1nc(-c2cccs2)n(C2CC2)c1=O | 1521254 | [C][C][C][C][=Branch1][C][=O][N][C][C][N][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][=N][=O] | n15nc7n6c1=O.CCCC3=O.c17cccs1.C4C5.C16CC1.N34 |
CC(C)CN1C(=O)CCC2CN(C(=O)c3ncc[nH]3)CCC21 | 1038440 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=N][C][=C][NH1][Ring1][Branch1][C][C][C][Ring1][=N][Ring2][Ring1][C] | N16C(=O)CCC2CN4CCC21.c15ncc[nH]1.CC(C)C6.C45=O |
COCCNCc1nn(-c2ccccc2)c(C)cc1=O | 1241995 | [C][O][C][C][N][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=C][C][Ring1][=N][=O] | c16nn7c(C)cc1=O.c17ccccc1.C3C4.CO3.N45.C56 |
CCNC(=O)CCC(=O)c1ccc(OC)cc1OC | 705792 | [C][C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][O][C] | c16ccc3cc14.C2(=O)CCC6=O.CC5.N25.O3C.O4C |
Cc1ccc(-c2ncco2)cc1NC(=O)c1ccccc1-n1cnnn1 | 1339692 | [C][C][=C][C][=C][Branch1][Branch2][C][=N][C][=C][O][Ring1][Branch1][C][=C][Ring1][O][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][N][=N][Ring1][Branch1] | Cc1ccc7cc14.c15ccccc16.c17ncco1.n16cnnn1.C35=O.N34 |
COC(=O)CCC(=O)Nc1ccc(Cl)c(Br)c1 | 1305702 | [C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Br][=C][Ring1][Branch2] | c14ccc(Cl)c(Br)c1.C2(=O)CCC3=O.CO2.N34 |
CC(C)NC(=O)COC(=O)c1ccc(Cl)cc1O | 106916 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O] | c16ccc(Cl)cc1O.C3(=O)C4.CC5C.C26=O.N35.O24 |
CC1CCCCN1C(=O)CCc1ccc(N2CCOCC2)c(N)c1 | 452099 | [C][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][C][N][=C][Ring1][=N] | c15ccc4c(N)c1.CC1CCCCN13.N14CCOCC1.C3(=O)CC5 |
CC(=O)c1ccc(NC(=O)c2ccc(-n3nc(C)cc3C)cc2)cc1 | 77626 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][N][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][C][=C][Ring1][=N][C][=C][Ring2][Ring1][=Branch1] | c16ccc5cc1.c17ccc8cc1.n18nc(C)cc1C.CC6=O.C47=O.N45 |
C#CCNC(=O)NCC(c1cccc(Cl)c1)N1CCOCC1 | 946773 | [C][#C][C][N][C][=Branch1][C][=O][N][C][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][C][C][O][C][C][Ring1][=Branch1] | c17cccc(Cl)c1.N16CCOCC1.C5C67.C#CC4.C23=O.N24.N35 |
CC(=O)Nc1ccc(NC(=O)c2cc3ccccc3o2)c(C)c1 | 95495 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][Branch1][C][C][=C][Ring2][Ring1][Ring1] | c18cc2ccccc2o1.c16ccc7c(C)c1.CC4=O.C58=O.N46.N57 |
N#CCC(=O)NCCOC(=O)c1ccc(Cl)cc1Cl | 126861 | [N][#C][C][C][=Branch1][C][=O][N][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl] | c16ccc(Cl)cc1Cl.N#CCC3=O.C5C4.C26=O.N35.O24 |
Cc1nccn1Cc1cccc(CNC(=O)CCc2ccccc2)c1 | 375077 | [C][C][=N][C][=C][N][Ring1][Branch1][C][C][=C][C][=C][C][Branch1][P][C][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][C] | c16cccc7c1.Cc1nccn15.c18ccccc1.C3(=O)CC8.C56.C47.N34 |
CC(=O)c1ccccc1NC(=O)C(C)Oc1ccccc1 | 481350 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16ccccc15.c14ccccc1.C2(=O)C3C.CC6=O.N25.O34 |
Cc1nn(Cc2ccc(F)cc2)c2sc(C(N)=O)cc12 | 651003 | [C][C][=N][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][S][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][C][Ring2][Ring1][Ring1][=Ring1][Branch2] | Cc1nn4c2sc3cc12.c15ccc(F)cc1.C3(N)=O.C45 |
Cc1ccc(S(=O)(=O)Nc2cccc(F)c2)cc1 | 501 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][Ring1][P] | Cc1ccc(S3(=O)=O)cc1.c14cccc(F)c1.N34 |
CN(CCCNC(=O)Cc1ccc(O)cc1)c1ccccc1 | 1755132 | [C][N][Branch2][Ring1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16ccc(O)cc1.c15ccccc1.C3CC4.C2(=O)C6.CN35.N24 |
OCCn1nccc1C1CCN(c2ncnc3ccccc23)CC1 | 815750 | [O][C][C][N][N][=C][C][=C][Ring1][Branch1][C][C][C][N][Branch1][#C][C][=N][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][Ring1][S] | c14ncnc2ccccc12.C16CCN4CC1.n15nccc16.OCC5 |
Cc1ccc(C(=O)CN2CCc3ccccc3C2)cc1N | 550147 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1][N] | N14CCc2ccccc2C1.Cc1ccc5cc1N.C5(=O)C4 |
CCC1N(C(=O)c2ccnnc2)CCCC12CCC(=O)N2C | 1926660 | [C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=N][N][=C][Ring1][=Branch1][C][C][C][C][Ring1][=C][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C] | C15N3CCCC12CCC(=O)N2C.c14ccnnc1.C34=O.CC5 |
Cc1c(C(=O)N2CCCC2C(=O)N(C)C)cnn1-c1ccccc1 | 1192115 | [C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=N][N][Ring1][P][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1c6cnn17.N13CCCC15.c17ccccc1.C36=O.C45=O.N4(C)C |
N#CC1(C(=O)N2CCCC(n3cccn3)C2)CCCCC1 | 933423 | [N][#C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][Ring1][O][C][C][C][C][C][Ring2][Ring1][Ring1] | N#CC15CCCCC1.N14CCCC6C1.n16cccn1.C45=O |
O=C(CSc1ccccc1)c1ccc2[nH]cnc2c1 | 471376 | [O][=C][Branch1][O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][NH1][C][=N][C][Ring1][Branch1][=C][Ring1][=Branch2] | c14ccc2[nH]cnc2c1.c15ccccc1.O=C4C3.S35 |
O=C(Nc1nc(-c2ccc[nH]2)cs1)c1ccccc1F | 1803155 | [O][=C][Branch2][Ring1][C][N][C][=N][C][Branch1][Branch2][C][=C][C][=C][NH1][Ring1][Branch1][=C][S][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c15ccccc1F.c14nc6cs1.c16ccc[nH]1.O=C35.N34 |
CN(C)c1ccc(NC(=O)C(Cc2ccccc2)NC(N)=O)cn1 | 528843 | [C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][C][N][=O][C][=N][Ring2][Ring1][Branch1] | c16ccc7cn1.C3(=O)C5C8.c18ccccc1.CN6C.C4(N)=O.N37.N45 |
CCN(Cc1ccccc1)c1c(N)n(CCOC)c(=O)[nH]c1=O | 392108 | [C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][C][N][N][Branch1][Branch1][C][C][O][C][C][=Branch1][C][=O][NH1][C][Ring1][N][=O] | c15c(N)n6c(=O)[nH]c1=O.c17ccccc1.N345.C6C2.CC3.C47.O2C |
O=C(NCc1ccc(F)cc1)C(Cc1ccccc1)n1cnnn1 | 701654 | [O][=C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][N][=N][Ring1][Branch1] | c15ccc(F)cc1.O=C2C4C6.c16ccccc1.n14cnnn1.N23.C35 |
COc1cc(C(=O)N(C)Cc2cc(C)on2)ccc1OC1CCCC1 | 732125 | [C][O][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][=C][C][=C][Ring1][P][O][C][C][C][C][C][Ring1][Branch1] | c15cc8ccc16.c19cc(C)on1.C14CCCC1.C38=O.N37C.CO5.C79.O46 |
Cc1csc(C2CCCN(C(=O)c3ccc(C#N)c(C)n3)C2)n1 | 1021350 | [C][C][=C][S][C][Branch2][Ring1][#C][C][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][Branch1][C][C][=N][Ring1][=Branch2][C][Ring1][P][=N][Ring2][Ring1][=Branch1] | c15ccc(C#N)c(C)n1.C16CCCN4C1.Cc1csc6n1.C45=O |
CCOCC1CCCN(C(=O)c2ccc(O)c(Cl)c2)C1 | 1048243 | [C][C][O][C][C][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Ring1][S] | c16ccc(O)c(Cl)c1.C17CCCN3C1.C36=O.CC4.O45.C57 |
CCCNC(=O)C1CN(C(=O)OC(C)(C)C)c2ccccc2O1 | 1198573 | [C][C][C][N][C][=Branch1][C][=O][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][P] | C18CN5c2ccccc2O1.C6(C)(C)C.CCC7.C48=O.C35=O.N47.O36 |
CNC(=O)NC(C)(C)C(=O)NCCc1ccco1 | 660116 | [C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][O][Ring1][Branch1] | C5(C)(C)C4=O.c17ccco1.C23=O.C6C7.CN2.N35.N46 |
Cc1cccc(C)c1NCC(=O)N1CCN(CC(=O)NC2CC2)CC1 | 1045560 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][C][Ring1][=N] | Cc1cccc(C)c17.N13CCN6CC1.C5C3=O.C6C4=O.C18CC1.N57.N48 |
COc1ccc(S(=O)(=O)Nc2ccn(C)n2)cc1Br | 346793 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1][C][=C][Ring1][S][Br] | c13ccc(S4(=O)=O)cc1Br.c15ccn(C)n1.CO3.N45 |
CC(CC#N)N1CCN(C(=O)c2ccc(F)cc2)CC1 | 628877 | [C][C][Branch1][Ring2][C][C][#N][N][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][#C] | N14CCN3CC1.c15ccc(F)cc1.CC4CC#N.C35=O |
CCN(CC)C(=O)Sc1cccc2ocnc12 | 1905940 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][S][C][=C][C][=C][C][O][C][=N][C][Ring1][=Branch2][=Ring1][Branch1] | c16cccc2ocnc12.C3(=O)S6.N345.CC4.C5C |
O=C(c1ccncc1)N1CCN(Cc2ccncc2)CC1 | 313017 | [O][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][=N] | N13CCN4CC1.c15ccncc1.c16ccncc1.O=C35.C46 |
O=C(NCc1ccnc(OC2CCC2)c1)C1COc2ccccc21 | 1368573 | [O][=C][Branch2][Ring1][Ring2][N][C][C][=C][C][=N][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring2][=C][Ring1][O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | O=C3C1COc2ccccc21.c17ccnc4c1.C15CCC1.N36.C67.O45 |
O=c1[nH]nc(Cc2ccncc2)n1CCc1ccccc1F | 880118 | [O][=C][NH1][N][=C][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][Ring1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | O=c1[nH]nc4n13.c16ccccc1F.c15ccncc1.C3C6.C45 |
COc1cc(CNc2ncn[nH]2)cc(Cl)c1OCc1ccccc1 | 338583 | [C][O][C][=C][C][Branch1][#Branch2][C][N][C][=N][C][=N][NH1][Ring1][Branch1][=C][C][Branch1][C][Cl][=C][Ring1][=C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14cc8cc(Cl)c15.c19ccccc1.c17ncn[nH]1.CO4.C68.N67.O35.C39 |
CC(=O)NCC(=O)N(CCC#N)Cc1cccnc1 | 1189443 | [C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][Branch1][Branch1][C][C][C][#N][C][C][=C][C][=C][N][=C][Ring1][=Branch1] | c17cccnc1.C4C3=O.C5CC#N.CC2=O.N356.N24.C67 |
CNc1snc(C)c1C(=O)NCCCn1nc(C)cc1C | 809228 | [C][N][C][S][N][=C][Branch1][C][C][C][=Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C] | c14snc(C)c15.n16nc(C)cc1C.C3CC6.C25=O.CN4.N23 |
COC(=O)C(C)Nc1cnn(-c2ccccc2F)c1C | 1545967 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][N][C][C][=N][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Ring1][N][C] | c15cnn6c1C.c16ccccc1F.C3(=O)C4C.CO3.N45 |
COc1cccc(NC2CCN(C(=O)c3cscn3)CC2)c1 | 1139761 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][S][C][=N][Ring1][Branch1][C][C][Ring1][=N][=C][Ring2][Ring1][Ring2] | c15cccc6c1.C17CCN4CC1.c18cscn1.C48=O.CO5.N67 |
CCc1ccc(C(=O)Nc2cccc(NC(=O)c3ccncc3)c2)o1 | 376693 | [C][C][C][=C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Ring1][#C][O][Ring2][Ring1][#Branch1] | c16cccc7c1.c1%10ccc8o1.c19ccncc1.C48=O.C59=O.CC%10.N46.N57 |
CC1COCCN1CC(=O)N(C)Cc1ccccc1Br | 623136 | [C][C][C][O][C][C][N][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Br] | CC1COCCN13.c15ccccc1Br.C3C2=O.N24C.C45 |
N#CC(NC(=O)c1c(F)cccc1Cl)c1ccccc1 | 521760 | [N][#C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14c(F)cccc1Cl.c15ccccc1.N#CC35.C24=O.N23 |
CCN(CC)C(=O)NCC(=O)Nc1ccc(Cl)cc1 | 749168 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c18ccc(Cl)cc1.C7C4=O.N256.C23=O.CC5.C6C.N37.N48 |
COc1ccc2c(cnn2CCC(=O)NCCc2ccc(C)o2)c1 | 541102 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][=N][N][Ring1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1] | c14ccc2c(cnn26)c1.c17ccc(C)o1.C6CC3=O.C5C7.CO4.N35 |
CCc1cccc(NC(=O)Cn2ccc3c(=O)n(C)c(=O)n(C)c32)c1 | 865934 | [C][C][C][=C][C][=C][C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][N][C][=C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Ring1][#Branch2][Ring1][=N][=C][Ring2][Ring1][#Branch1] | n16ccc2c(=O)n(C)c(=O)n(C)c21.c17cccc5c1.C4(=O)C6.CC7.N45 |
CC(=O)Nc1ccc(C)c(NC(=O)NC2CCCC2)c1 | 646588 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][=C][N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][=C][Ring1][S] | c16ccc(C)c7c1.C18CCCC1.CC3=O.C45=O.N36.N47.N58 |
N#Cc1ccc(C(=O)OCC(=O)Nc2c(F)cccc2F)cc1 | 1593158 | [N][#C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][=C][Ring2][Ring1][Branch1] | N#Cc1ccc7cc1.c16c(F)cccc1F.C5C4=O.C37=O.O35.N46 |
Cc1n[nH]c(C2CN(CC(=O)Nc3cc(C(C)C)no3)CCO2)n1 | 1872787 | [C][C][=N][NH1][C][Branch2][Ring1][P][C][C][N][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][O][Ring1][Branch2][C][C][O][Ring2][Ring1][C][=N][Ring2][Ring1][#Branch1] | C18CN5CCO1.Cc1n[nH]c8n1.c16cc7no1.C5C4=O.C7(C)C.N46 |
CCCn1cc(CNC(=O)Nc2ccc(C(=O)N(C)C)cc2C)cn1 | 1569400 | [C][C][C][N][C][=C][Branch2][Ring1][N][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][O][C][C][=N][Ring2][Ring1][=Branch1] | c17ccc8cc1C.n19cc%10cn1.CCC9.C34=O.C58=O.N5(C)C.C6%10.N36.N47 |
Cc1cn(Cc2ccc(Cl)cc2Cl)c(C)n1 | 251366 | [C][C][=C][N][Branch1][=C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][Branch1][C][C][=N][Ring1][#C] | c14ccc(Cl)cc1Cl.Cc1cn3c(C)n1.C34 |
Cn1nccc1C(=O)NC1CCN(S(=O)(=O)C(F)(F)F)CC1 | 1304579 | [C][N][N][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][=N] | C14CCN3CC1.S3(=O)(=O)C(F)(F)F.Cn1nccc15.C25=O.N24 |
O=C(Nc1nnc(C2=COCCO2)o1)c1ccno1 | 197305 | [O][=C][Branch2][Ring1][Ring1][N][C][=N][N][=C][Branch1][=Branch2][C][=C][O][C][C][O][Ring1][=Branch1][O][Ring1][O][C][=C][C][=N][O][Ring1][Branch1] | c14nnc(C2=COCCO2)o1.c15ccno1.O=C35.N34 |
CN(CCCc1ccccc1)c1nn2c(=O)ccnc2s1 | 604109 | [C][N][Branch1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][C][=Branch1][C][=O][C][=C][N][=C][Ring1][#Branch1][S][Ring1][#Branch2] | c14nn2c(=O)ccnc2s1.c15ccccc1.C3CC5.CN34 |
O=C(Nc1nonc1-c1ccc(F)cc1)c1cccs1 | 140663 | [O][=C][Branch2][Ring1][Ring2][N][C][=N][O][N][=C][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][S][Ring1][Branch1] | c15ccc(F)cc1.c13nonc15.c14cccs1.O=C24.N23 |
CNC(=O)CN1CCN(C(=O)c2ccc(C(C)(C)C)cc2)CC1 | 828237 | [C][N][C][=Branch1][C][=O][C][N][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][C][C][Ring2][Ring1][C] | N15CCN4CC1.c16ccc7cc1.C3(=O)C5.C7(C)(C)C.C46=O.CN3 |
Cc1cc(SCC(=O)c2ccccc2)nc(C(C)C)n1 | 324016 | [C][C][=C][C][Branch1][#C][S][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][Ring2][Ring1][Ring1] | Cc1cc6nc5n1.c14ccccc1.C3C4=O.C5(C)C.S36 |
COc1cc(NC(=O)CC2CCCCC2)cc(OC)c1OC | 391022 | [C][O][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][C][C][C][C][C][C][C][Ring1][=Branch1][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][C][O][C] | c14cc7cc5c16.C18CCCCC1.C3(=O)C8.CO4.N37.O5C.O6C |
COC(=O)c1ccc(NC(=O)C2CCOCC2)cc1 | 186822 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][#C] | c17ccc5cc1.C16CCOCC1.C37=O.C46=O.CO3.N45 |
CNC(=O)CCCN(C)C(=O)Nc1cc(F)ccc1OC | 1424734 | [C][N][C][=Branch1][C][=O][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][C] | c17cc(F)ccc15.C2(=O)CCC6.N36C.C34=O.CN2.N47.O5C |
CCOc1ncccc1C(=O)OCC(=O)c1ccc[nH]1 | 75929 | [C][C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][=C][C][=C][NH1][Ring1][Branch1] | c15ncccc17.c16ccc[nH]1.C4C6=O.C27=O.CC3.O35.O24 |
O=C(OC1CCCC1)c1cnc(C2CCCO2)s1 | 1345050 | [O][=C][Branch1][=Branch2][O][C][C][C][C][C][Ring1][Branch1][C][=C][N][=C][Branch1][Branch2][C][C][C][C][O][Ring1][Branch1][S][Ring1][#Branch2] | c15cnc6s1.C14CCCC1.C16CCCO1.O=C35.O34 |
COc1ccc(F)cc1NC(=O)c1cnn(-c2ccccc2C)c1C | 1431295 | [C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Ring1][N][C] | c14ccc(F)cc15.c16cnn7c1C.c17ccccc1C.C36=O.CO4.N35 |
CCn1ccc(C(=O)NCC2COc3c(cccc3OC)C2)cc1=O | 1451532 | [C][C][N][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][O][C][=C][Branch1][=Branch2][C][=C][C][=C][Ring1][=Branch1][O][C][C][Ring1][N][=C][C][Ring2][Ring1][=Branch1][=O] | C19COc2c5cccc2C1.n18ccc7cc1=O.C47=O.CC8.N46.C69.O5C |
Cc1cc(CN2CCN(C(=O)c3n[nH]c4ccccc34)CC2)on1 | 1832006 | [C][C][C][=C][Branch2][Ring1][=C][C][N][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][Ring1][P][O][N][=Ring2][Ring1][#Branch1] | c17n[nH]c2ccccc12.N16CCN5CC1.Cc1cc8on1.C57=O.C68 |
CCCNC(=O)Cn1nc(CC)n2c(cc3ccsc32)c1=O | 221448 | [C][C][C][N][C][=Branch1][C][=O][C][N][N][=C][Branch1][Ring1][C][C][N][C][=Branch1][O][=C][C][C][=C][S][C][=Ring1][Branch1][Ring1][Branch2][C][Ring1][=C][=O] | n16nc7n2c(cc3ccsc32)c1=O.C4(=O)C6.CCC5.N45.C7C |
CCC(=O)NC1CCCN(C(=O)CCc2ccc(O)c(Cl)c2)C1 | 1562361 | [C][C][C][=Branch1][C][=O][N][C][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Ring2][Ring1][C] | c16ccc(O)c(Cl)c1.C15CCCN4C1.C4(=O)CC6.CCC3=O.N35 |
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