SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
COc1ccc(C(C)=O)cc1CC(=O)N(C)CCc1ccccc1 | 1067035 | [C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][Ring1][=Branch2][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c13ccc5cc16.c17ccccc1.C6C2=O.C5(C)=O.N24C.C4C7.CO3 |
c1ccc2c(NCCCn3cccn3)ncnc2c1 | 891861 | [C][=C][C][=C][C][Branch1][N][N][C][C][C][N][C][=C][C][=N][Ring1][Branch1][=N][C][=N][C][Ring1][#C][=C][Ring2][Ring1][Ring1] | c1ccc2c5ncnc2c1.n16cccn1.C4CC6.N45 |
CCC(Cc1ccccc1)N(C)Cc1c[nH]nc1C | 1446790 | [C][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][C][=C][NH1][N][=C][Ring1][Branch1][C] | c14ccccc1.c15c[nH]nc1C.CCC2C4.N23C.C35 |
COc1cccc(CC(=O)N2CCc3c(nc[nH]c3=O)C2)c1 | 1574080 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][C][C][=C][Branch1][Branch2][N][=C][NH1][C][Ring1][=Branch1][=O][C][Ring1][O][=C][Ring2][Ring1][Ring2] | N14CCc2c(nc[nH]c2=O)C1.c15cccc6c1.C6C4=O.CO5 |
CCCNC(=O)c1cncc(-c2ccccc2Br)c1 | 475449 | [C][C][C][N][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][=C][Ring1][=N] | c15cncc6c1.c16ccccc1Br.CCC4.C35=O.N34 |
COc1ccc(CN(C)C(=O)c2ccc(NC(C)=O)cc2)cc1F | 1041123 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch1][F] | c15ccc9cc1F.c18ccc7cc1.N36C.C38=O.C4(C)=O.CO5.C69.N47 |
Cc1ncsc1C(=O)N1CCCC1C(=O)Nc1ccccc1 | 1848220 | [C][C][N][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1ncsc16.N12CCCC15.c14ccccc1.C26=O.C35=O.N34 |
Nc1c(F)cccc1C(=O)NC1CCCCCC1 | 745870 | [N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][#Branch1] | Nc1c4cccc1F.C13CCCCCC1.C24=O.N23 |
COCCNC(=O)c1cc2c(s1)CCN(C(C)=O)C2 | 870116 | [C][O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][Ring1][#Branch2] | c17cc2c(s1)CCN4C2.C5C6.C37=O.C4(C)=O.CO5.N36 |
CCn1cc(NC(=O)NCC(C2CCOC2)N2CCOCC2)cn1 | 585902 | [C][C][N][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][C][Branch1][Branch2][C][C][C][O][C][Ring1][Branch1][N][C][C][O][C][C][Ring1][=Branch1][C][=N][Ring2][Ring1][=Branch1] | n18cc7cn1.N16CCOCC1.C19CCOC1.C5C69.C34=O.CC8.N37.N45 |
COc1nc(C)cc(C)c1CNC(=O)CCc1[nH]nc2c1CCCC2 | 879723 | [C][O][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][C][C][NH1][N][=C][C][=Ring1][Branch1][C][C][C][C][Ring1][=Branch1] | c14nc(C)cc(C)c17.c16[nH]nc2c1CCCC2.C3(=O)CC6.CO4.C57.N35 |
COC1CCCCC1NC(=O)Cc1ccc(F)cc1F | 1299690 | [C][O][C][C][C][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] | c15ccc(F)cc1F.C13CCCCC14.C2(=O)C5.CO3.N24 |
CCCN1C(C)=NS(=O)(=O)c2cc(C(=O)NC(C)C)ccc21 | 283043 | [C][C][C][N][C][Branch1][C][C][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Ring1][N][Ring2][Ring1][Ring1] | N14C(C)=NS(=O)(=O)c2cc6ccc21.CCC4.C36=O.C5(C)C.N35 |
Cc1ccccc1CNC(=O)c1ccc(N)cc1Cl | 326856 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][Cl] | c14ccc(N)cc1Cl.Cc1ccccc15.C24=O.C35.N23 |
CCOc1cccc(NC(=O)N2CCN(C(=O)C(C)(C)C)CC2)c1 | 1153628 | [C][C][O][C][=C][C][=C][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][N][=C][Ring2][Ring1][Branch1] | c17cccc8c1.N14CCN5CC1.C5(=O)C(C)(C)C.C34=O.CC6.O67.N38 |
Cc1cc(=O)c(C(=O)NCC2CCOC2)nn1-c1ccccc1 | 553667 | [C][C][=C][C][=Branch1][C][=O][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][O][C][Ring1][Branch1][=N][N][Ring1][S][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1cc(=O)c5nn17.c17ccccc1.C16CCOC1.C35=O.N34.C46 |
CCC(=O)N1CCC(C(=O)N2CCOCC2C2CC2)C1 | 1370165 | [C][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][S] | N14CCOCC16.N13CCC5C1.CCC3=O.C45=O.C16CC1 |
N#Cc1ccc(-c2noc(CCCNC(=O)c3ccsc3)n2)nc1 | 1380301 | [N][#C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=N][O][C][Branch1][S][C][C][C][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][=N][Ring1][S][N][=C][Ring2][Ring1][=Branch1] | N#Cc1ccc8nc1.c18noc7n1.c16ccsc1.C7CC5.C46=O.N45 |
CC1(CNC(=O)Cc2cccc3cccnc23)COC1 | 1031327 | [C][C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][O][C][Ring2][Ring1][Ring1] | c17cccc2cccnc12.CC16COC1.C4(=O)C7.C56.N45 |
Cn1nnc2c(Nc3ccc4c(c3)OCO4)ncnc21 | 110380 | [C][N][N][=N][C][=C][Branch1][P][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][=C][N][=C][Ring1][S][Ring2][Ring1][Ring1] | Cn1nnc2c5ncnc21.c16ccc2c(c1)OCO2.N56 |
CCN1C(=O)Cc2cc(NC(=O)c3ccc(F)c(F)c3)ccc21 | 1607823 | [C][C][N][C][=Branch1][C][=O][C][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][=C][C][=C][Ring1][P][Ring2][Ring1][Branch1] | CCN1C(=O)Cc2cc5ccc21.c16ccc(F)c(F)c1.C46=O.N45 |
CC(OC(=O)COc1ccccc1)C(=O)NC1CCCC1 | 1598684 | [C][C][Branch1][S][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1] | c16ccccc1.CC4C3=O.C17CCCC1.C2(=O)C5.O24.O56.N37 |
CC1c2ccsc2CCN1c1cnn(C)c(=O)c1Cl | 907908 | [C][C][C][C][=C][S][C][=Ring1][Branch1][C][C][N][Ring1][=Branch2][C][C][=N][N][Branch1][C][C][C][=Branch1][C][=O][C][=Ring1][Branch2][Cl] | CC1c2ccsc2CCN13.c13cnn(C)c(=O)c1Cl |
Brc1ccccc1NCCN1CCOCC1 | 323015 | [Br][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][C][C][O][C][C][Ring1][=Branch1] | Brc1ccccc14.N13CCOCC1.C2C3.N24 |
O=C(Nc1ccccc1-n1ccnc1)c1cccc2ncccc12 | 1141186 | [O][=C][Branch1][P][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][N][=C][Ring1][Branch1][C][=C][C][=C][C][=N][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | c15cccc2ncccc12.c14ccccc16.n16ccnc1.O=C35.N34 |
Cc1cc(C(=O)NCc2c(C)nc3cc(=O)[nH]n3c2C)no1 | 1063989 | [C][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][=N][C][=C][C][=Branch1][C][=O][NH1][N][Ring1][=Branch1][C][=Ring1][O][C][=N][O][Ring2][Ring1][Branch1] | c17c(C)nc2cc(=O)[nH]n2c1C.Cc1cc6no1.C46=O.N45.C57 |
CC(=O)Nc1ccc(S(=O)(=O)n2c(C)nc3ccccc32)cc1 | 13957 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1] | c15ccc(S(=O)(=O)n2c(C)nc3ccccc32)cc1.CC4=O.N45 |
O=C(NCCCN1CCCC1=O)c1ccc(N2CCCC2=O)cc1 | 103942 | [O][=C][Branch1][=N][N][C][C][C][N][C][C][C][C][Ring1][Branch1][=O][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][N] | c15ccc7cc1.N16CCCC1=O.N17CCCC1=O.C4CC6.O=C35.N34 |
Cc1cc2nc(C(=O)NCCc3c[nH]c4ccccc34)cc(C)n2n1 | 1241404 | [C][C][C][=C][N][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=C][Branch1][C][C][N][Ring2][Ring1][Branch1][N][=Ring2][Ring1][Branch2] | Cc1cc2nc7cc(C)n2n1.c18c[nH]c2ccccc12.C57=O.C6C8.N56 |
Cc1cc(C)cc(N(C)S(=O)(=O)c2cc(C(N)=O)n(C)c2)c1 | 762201 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][=N][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][N][Branch1][C][C][C][=Ring1][=Branch2][=C][Ring2][Ring1][Branch1] | S3(=O)(=O)c1cc5n(C)c1.Cc1cc4cc(C)c1.N34C.C5(N)=O |
CN(Cc1nc2ccccc2[nH]1)C(=O)c1cnn(C2CCCCC2)c1 | 994474 | [C][N][Branch1][#C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=Branch1][C][=O][C][C][=N][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][=Ring1][O] | c16nc2ccccc2[nH]1.c15cnn7c1.C17CCCCC1.CN34.C35=O.C46 |
CC1CCC(C(N)=O)CN1C(=O)COC1CCCC1 | 672577 | [C][C][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][N][Ring1][=Branch2][C][=Branch1][C][=O][C][O][C][C][C][C][C][Ring1][Branch1] | CC1CCC5CN12.C14CCCC1.C2(=O)C3.C5(N)=O.O34 |
CCc1nc(COC(=O)Cn2ccc3cc(OC)ccc32)cs1 | 621485 | [C][C][C][=N][C][Branch2][Ring1][=Branch2][C][O][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][Ring1][O][=C][S][Ring2][Ring1][Branch1] | n17ccc2cc6ccc21.c18nc9cs1.C4(=O)C7.CC8.C59.O45.O6C |
COc1ccc(NC(=O)Cn2c(C3CC3)nc3ccccc32)cc1 | 523807 | [C][O][C][=C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N][C][=C][Ring2][Ring1][=Branch1] | n17c8nc2ccccc21.c15ccc6cc1.C4(=O)C7.C18CC1.CO5.N46 |
Cc1cc(NC2CCCN(c3cccnn3)C2)n2ncnc2n1 | 955992 | [C][C][C][=C][Branch2][Ring1][Ring2][N][C][C][C][C][N][Branch1][=Branch2][C][=C][C][=C][N][=N][Ring1][=Branch1][C][Ring1][N][N][N][=C][N][=C][Ring1][Branch1][N][=Ring2][Ring1][=Branch1] | Cc1cc4n2ncnc2n1.C16CCCN5C1.c15cccnn1.N46 |
CC(=O)N1CCC(c2cc3c(ncn3C)c(-c3cnn(C)c3)n2)CC1 | 1519822 | [C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][=N][C][=C][C][=C][Branch1][#Branch1][N][=C][N][Ring1][Branch1][C][C][Branch1][O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][=N][Ring1][S][C][C][Ring2][Ring1][=Branch1] | c15cc2c(ncn2C)c6n1.N14CCC5CC1.c16cnn(C)c1.CC4=O |
CCc1nc(CNc2ccc3oc(C4CC4)nc3c2)cs1 | 1584527 | [C][C][C][=N][C][Branch2][Ring1][#Branch1][C][N][C][=C][C][=C][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][C][Ring1][Branch2][=C][Ring1][N][=C][S][Ring2][Ring1][Ring1] | c16ccc2oc9nc2c1.c17nc8cs1.C19CC1.CC7.C58.N56 |
CCOc1ccc(-c2cnn(CC)c(=O)c2N)c(OC)c1 | 1143322 | [C][C][O][C][=C][C][=C][Branch1][P][C][C][=N][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=Ring1][=Branch2][N][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][C] | c17cnn6c(=O)c1N.c14ccc7c5c1.CC3.O34.C6C.O5C |
COc1ccc(NC(=O)CNC(=O)Cc2ccccc2)c(Cl)c1 | 1684075 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][Cl][=C][Ring2][Ring1][Branch1] | c15ccc7c(Cl)c1.c18ccccc1.C3(=O)C6.C4(=O)C8.CO5.N37.N46 |
O=C(NCCC(=O)N1CCc2cc(F)ccc2C1)c1ccco1 | 1419676 | [O][=C][Branch2][Ring1][=Branch2][N][C][C][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][Ring1][O][C][=C][C][=C][O][Ring1][Branch1] | N14CCc2cc(F)ccc2C1.C5CC4=O.c16ccco1.O=C36.N35 |
N#Cc1ccc(N2CCCN(C(C(N)=O)c3ccccc3)CC2)cc1 | 733329 | [N][#C][C][=C][C][=C][Branch2][Ring1][N][N][C][C][C][N][Branch1][P][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][P][C][=C][Ring2][Ring1][#Branch1] | N#Cc1ccc5cc1.N15CCCN4CC1.c16ccccc1.C46C(N)=O |
Cc1ccc(-n2ncc3c(NCc4ccccn4)ncnc32)cc1C | 335680 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][N][=C][C][=C][Branch1][O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][N][=C][N][=C][Ring1][=C][Ring1][P][C][=C][Ring2][Ring1][#Branch1][C] | n18ncc2c6ncnc21.Cc1ccc8cc1C.c17ccccn1.N56.C57 |
CCc1ncc(C(=O)N2CCC(Sc3ccccc3C)CC2)cn1 | 1152556 | [C][C][C][=N][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][Branch1][O][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][=C][C][=N][Ring2][Ring1][=Branch1] | c16ncc5cn1.N14CCC7CC1.c18ccccc1C.C45=O.CC6.S78 |
CC(Oc1cccc(C#N)c1)C(=O)NCCC(=O)Nc1ccncc1 | 1690535 | [C][C][Branch1][=C][O][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][=C][C][=N][C][=C][Ring1][=Branch1] | c15cccc(C#N)c1.c17ccncc1.CC4C2=O.C6CC3=O.O45.N26.N37 |
CC(=O)Nc1cc(NC(=O)COc2ccc(Cl)cc2)ccc1C | 659773 | [C][C][=Branch1][C][=O][N][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][C][=C][Ring2][Ring1][C][C] | c17cc8ccc1C.c16ccc(Cl)cc1.C4(=O)C5.CC3=O.N37.N48.O56 |
COC(=O)C1=C(N)OC(C)=C(C(N)=O)C1c1ccc(Cl)cc1 | 819655 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][N][O][C][Branch1][C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | C2(=O)C1=C(N)OC(C)=C(C(N)=O)C13.c13ccc(Cl)cc1.CO2 |
CN(Cc1ccccc1F)C(=O)c1cccc(NS(C)(=O)=O)c1 | 366236 | [C][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][O] | c17ccccc1F.c16cccc5c1.S4(C)(=O)=O.CN23.C26=O.C37.N45 |
Cc1ccc2nc(CCNCc3ccccc3F)[nH]c2c1 | 1066065 | [C][C][=C][C][=C][N][=C][Branch1][=C][C][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][NH1][C][Ring1][S][=C][Ring2][Ring1][Ring2] | Cc1ccc2nc6[nH]c2c1.c17ccccc1F.C6C4.N45.C57 |
CCNC(=O)CN(C)C(=O)c1ccc(C(N)=O)cc1 | 674551 | [C][C][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2] | c16ccc7cc1.C2(=O)C5.N35C.C36=O.C7(N)=O.CC4.N24 |
COCc1ncc(C(=O)Nc2cccc(SC)c2)c(N)n1 | 1886228 | [C][O][C][C][=N][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Ring1][S][C][=C][Ring1][Branch2][C][Branch1][C][N][=N][Ring2][Ring1][C] | c17ncc6c(N)n1.c15cccc8c1.C36=O.CO4.C47.N35.S8C |
O=C1CC(C(=O)N2CCOCC2C2CC2)c2ccc(F)cc2N1 | 1374875 | [O][=C][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Ring2][Ring1][=Branch1] | O=C1CC(C3=O)c2ccc(F)cc2N1.N13CCOCC14.C14CC1 |
O=C(CC1COC(=O)C1)Nc1nc(-c2ccc(Cl)cc2)cs1 | 1273556 | [O][=C][Branch1][N][C][C][C][O][C][=Branch1][C][=O][C][Ring1][=Branch1][N][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][S][Ring1][N] | c16ccc(Cl)cc1.C15COC(=O)C1.c14nc6cs1.O=C3C5.N34 |
COCCOc1ncccc1NC(=O)c1cccc2ncccc12 | 1707890 | [C][O][C][C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | c18cccc2ncccc12.c16ncccc17.C4C5.C38=O.CO4.O56.N37 |
C=CCSc1nc2ccc(NC(C)=O)cc2s1 | 49320 | [C][=C][C][S][C][=N][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][S][Ring1][=N] | c16nc2ccc5cc2s1.C=CC4.C3(C)=O.S46.N35 |
O=C(Nn1cnnc1)C1CC(=O)N(c2ccc(Cl)cc2)C1 | 170759 | [O][=C][Branch1][=Branch2][N][N][C][=N][N][=C][Ring1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][=N] | O=C3Nn1cnnc1.C13CC(=O)N4C1.c14ccc(Cl)cc1 |
Cc1nc(CC(=O)Cc2cc(Br)ccc2F)cs1 | 756491 | [C][C][=N][C][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][F][=C][S][Ring1][P] | c14cc(Br)ccc1F.Cc1nc3cs1.C3C(=O)C4 |
Cc1nc(-c2ccccn2)sc1C(=O)Nc1cc(F)cc(F)c1 | 245846 | [C][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][S][C][=Ring1][O][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2] | c14cc(F)cc(F)c1.Cc1nc6sc15.c16ccccn1.C35=O.N34 |
COc1ccc(-c2ccc(N)c(=O)n2C(C)C)c(OC)c1 | 1246176 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][C][N][C][=Branch1][C][=O][N][Ring1][Branch2][C][Branch1][C][C][C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring1] | c16ccc(N)c(=O)n15.c13ccc6c4c1.C5(C)C.CO3.O4C |
CC(CNC(=O)Nc1ccc(Cl)cc1)Cn1cccn1 | 520096 | [C][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][N][C][=C][C][=N][Ring1][Branch1] | c15ccc(Cl)cc1.CC(C4)C6.n16cccn1.C23=O.N24.N35 |
CC(=O)Nc1nc(CC(=O)NC2CCCC2)cs1 | 291740 | [C][C][=Branch1][C][=O][N][C][=N][C][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][=C][S][Ring1][=C] | c15nc7cs1.C16CCCC1.C7C4=O.CC3=O.N35.N46 |
Cc1csc(NC(=O)CSc2nc(-c3ccccc3C)n[nH]2)n1 | 197074 | [C][C][=C][S][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][NH1][Ring1][N][=N][Ring2][Ring1][=Branch1] | c18ccccc1C.Cc1csc6n1.c17nc8n[nH]1.C4(=O)C5.N46.S57 |
O=C(c1cccc(Cl)c1Cl)N(CCO)Cc1ccccc1 | 642481 | [O][=C][Branch1][=N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][N][Branch1][Ring2][C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15cccc(Cl)c1Cl.c16ccccc1.O=C25.N234.C3CO.C46 |
CNc1nc2ccccc2nc1N1CCC(CO)CC1 | 1449118 | [C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][N][C][C][C][Branch1][Ring1][C][O][C][C][Ring1][Branch2] | c13nc2ccccc2nc14.N14CCC5CC1.CN3.C5O |
Cc1c(C(=O)NCC(C)(C)C(N)=O)cnn1-c1ccncc1 | 1383907 | [C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][N][=O][C][=N][N][Ring1][#C][C][=C][C][=N][C][=C][Ring1][=Branch1] | Cc1c4cnn15.C3C(C)(C)C(N)=O.c15ccncc1.C24=O.N23 |
CCN(CC(=O)NC(C)C)S(=O)(=O)c1ccc(F)c(F)c1F | 152240 | [C][C][N][Branch1][N][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][F] | S6(=O)(=O)c1ccc(F)c(F)c1F.C4C2=O.N346.C5(C)C.CC3.N25 |
CCc1nc(C(N)=O)c2[nH]c(=O)n(-c3ccc(Cl)cc3)c2n1 | 226015 | [C][C][C][=N][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][NH1][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][=N][=N][Ring2][Ring1][Ring2] | c15nc4c2[nH]c(=O)n6c2n1.c16ccc(Cl)cc1.C4(N)=O.CC5 |
COc1cccc2c(C)cc3nnc(SC)n3c12 | 116920 | [C][O][C][=C][C][=C][C][C][Branch1][C][C][=C][C][=N][N][=C][Branch1][Ring1][S][C][N][Ring1][#Branch1][C][Ring1][S][=Ring1][N] | c14cccc2c(C)cc3nnc5n3c12.CO4.S5C |
COCCCN(Cc1ccncc1)C(=O)c1cc(F)ccc1F | 1197216 | [C][O][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F] | c16cc(F)ccc1F.c17ccncc1.C3CC4.N245.C26=O.CO3.C57 |
COCC1CN(Cc2ccccn2)Cc2cn(CC3CCCC3)nc21 | 1929141 | [C][O][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][=C][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][Branch1][N][=C][Ring1][O][Ring2][Ring1][=Branch1] | C4C1CN5Cc2cn6nc21.c17ccccn1.C18CCCC1.CO4.C57.C68 |
CC(C)c1nnc(Cn2cc(-c3ccccc3)cn2)o1 | 1060970 | [C][C][Branch1][C][C][C][=N][N][=C][Branch2][Ring1][Ring1][C][N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][Ring1][O][O][Ring1][P] | c15nnc6o1.n14cc7cn1.c17ccccc1.CC5C.C46 |
CCN(C(=O)c1cccc(=O)n1C)C(C)C(C)C | 1334576 | [C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C][Branch1][C][C][C][Branch1][C][C][C] | c15cccc(=O)n1C.C4(C)C(C)C.N234.C25=O.CC3 |
Cc1ccc(C(=O)N(C)C)cc1NC(=O)C(C)Cc1ccccc1F | 1179606 | [C][C][=C][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | Cc1ccc5cc14.c16ccccc1F.C3(=O)C(C)C6.C25=O.N2(C)C.N34 |
Cn1cccc1C(=O)N1CCCC(n2cncn2)C1 | 1010598 | [C][N][C][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][Ring1][O] | N13CCCC5C1.Cn1cccc14.n15cncn1.C34=O |
O=C(c1cc2cc(F)ccc2o1)N1CCC(Nc2cccnc2)CC1 | 1079528 | [O][=C][Branch1][P][C][=C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][Ring1][#Branch2][N][C][C][C][Branch1][#Branch2][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][=N] | c16cc2cc(F)ccc2o1.N13CCC5CC1.c14cccnc1.O=C36.N45 |
COc1cc(OC)c(NC(=O)CCn2cncn2)cc1Cl | 1803466 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][C][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring2][Ring1][C][Cl] | c14cc5c6cc1Cl.C3(=O)CC7.n17cncn1.CO4.O5C.N36 |
COc1ccccc1S(=O)(=O)Nc1cccn(C)c1=O | 1718283 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][N][Branch1][C][C][C][Ring1][#Branch1][=O] | c12ccccc1S3(=O)=O.c14cccn(C)c1=O.CO2.N34 |
Cn1nnnc1SCc1ncc(-c2cccc(Cl)c2)o1 | 1802250 | [C][N][N][=N][N][=C][Ring1][Branch1][S][C][C][=N][C][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][O][Ring1][N] | c16cccc(Cl)c1.Cn1nnnc15.c14ncc6o1.S35.C34 |
O=C(Nc1ccccc1C(F)(F)F)c1ccc(-n2cccn2)cc1 | 100294 | [O][=C][Branch2][Ring1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][O] | c14ccccc16.c15ccc7cc1.n17cccn1.C6(F)(F)F.O=C35.N34 |
CCC(=O)C1(NC(=O)c2cccc3c2OCCO3)CCCCC1 | 999267 | [C][C][C][=Branch1][C][=O][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][O][Ring1][=Branch1][C][C][C][C][C][Ring2][Ring1][Ring1] | c17cccc2c1OCCO2.C156CCCCC1.CCC6=O.C47=O.N45 |
C=CCN1C(=O)CCC12CCC(NC(=O)c1cscn1)CC2 | 1515288 | [C][=C][C][N][C][=Branch1][C][=O][C][C][C][Ring1][=Branch1][C][C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][S][C][=N][Ring1][Branch1][C][C][Ring1][=C] | N16C(=O)CCC12CCC4CC2.c15cscn1.C=CC6.C35=O.N34 |
O=C(Nc1nccs1)C1CCCN1C(=O)c1ccc(F)cc1 | 331210 | [O][=C][Branch1][=Branch2][N][C][=N][C][=C][S][Ring1][Branch1][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c16ccc(F)cc1.C15CCCN13.c14nccs1.O=C25.C36=O.N24 |
Cc1cccc(OCCNC(=O)c2ccc(F)c(F)c2)c1 | 358805 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][=C][Ring2][Ring1][Ring2] | c17ccc(F)c(F)c1.Cc1cccc5c1.C4C6.C37=O.O45.N36 |
CC(C)(CNC(=O)N1CCC(C(N)=O)CC1)c1cccc(Cl)c1 | 854411 | [C][C][Branch1][C][C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch2][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | N13CCC5CC1.c16cccc(Cl)c1.CC6(C)C4.C23=O.C5(N)=O.N24 |
COc1ccc(OC)c2c1C(=O)CC2CC(=O)N1CCCC1 | 795916 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][C][C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1] | c14ccc5c2c1C(=O)CC2CC3=O.N13CCCC1.CO4.O5C |
O=C(Cn1cccn1)c1ccc(Oc2ccccc2)cc1 | 1118429 | [O][=C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N] | c15ccc3cc1.c14ccccc1.n16cccn1.O=C5C6.O34 |
O=C(OCCO)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12 | 1799557 | [O][=C][Branch1][Branch1][O][C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][=C][C][C][C][C][C][N][Ring1][#Branch1][Ring1][=C] | c15ccc2c(c1)S(=O)(=O)N=C1CCCCCN12.O=C35.C4CO.O34 |
Nc1ccc(F)c2c(C(=O)NCC3CCCO3)nccc12 | 1931026 | [N][C][=C][C][=C][Branch1][C][F][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1][N][=C][C][=C][Ring2][Ring1][Ring2][Ring1][#C] | Nc1ccc(F)c2c6nccc12.C17CCCO1.C46=O.N45.C57 |
CN(Cc1nncn1C)C(=O)c1coc(COc2cccc(F)c2)n1 | 1685990 | [C][N][Branch1][#Branch2][C][C][=N][N][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][C][=C][O][C][Branch1][=C][C][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=N][Ring1][=C] | c15cccc(F)c1.c18nncn1C.c17coc9n1.CN36.C37=O.C68.C49.O45 |
CN(C)C(=O)N1CCN(S(=O)(=O)N(C)C2CCCCC2)CC1 | 1059630 | [C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][P] | N14CCN(S(=O)(=O)N5C)CC1.C15CCCCC1.CN3C.C34=O |
CC(C)(C)c1ccc(-c2n[nH]c(NC(=O)CCn3cncn3)n2)cc1 | 1701212 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=N][NH1][C][Branch1][#C][N][C][=Branch1][C][=O][C][C][N][C][=N][C][=N][Ring1][Branch1][=N][Ring1][#C][C][=C][Ring2][Ring1][Branch1] | c17ccc8cc1.c18n[nH]c5n1.C4(=O)CC6.n16cncn1.CC7(C)C.N45 |
CCOC(=O)CN(C(=O)c1scnc1C)C(C)C | 499864 | [C][C][O][C][=Branch1][C][=O][C][N][Branch1][=N][C][=Branch1][C][=O][C][S][C][=N][C][=Ring1][Branch1][C][C][Branch1][C][C][C] | c17scnc1C.C2(=O)C5.N356.C37=O.C6(C)C.CC4.O24 |
COC(=O)NCC(=O)N(CCc1ccc(F)cc1)C1CCCC1 | 1755312 | [C][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][Branch1][=C][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][C][C][Ring1][Branch1] | c18ccc(F)cc1.C17CCCC1.C5C4=O.C23=O.N467.C6C8.CO2.N35 |
O=C(NCc1ccccc1Cl)c1ccccc1F | 80329 | [O][=C][Branch1][N][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c15ccccc1Cl.c14ccccc1F.O=C24.N23.C35 |
COc1cc(NC(=O)C2CC2)c(C(=O)C2CC2)cc1OC | 185333 | [C][O][C][=C][C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][=C][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][Ring1][P][O][C] | c14cc6c9cc15.C37=O.C17CC1.C89=O.C18CC1.CO4.N36.O5C |
CC(c1ccccc1)N(C)C(=O)CNc1cc(F)ccc1F | 1201750 | [C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F] | c15cc(F)ccc1F.c16ccccc1.C2(=O)C4.CC36.N23C.N45 |
CC1CN(CC(=O)N2CCCCCC2)c2cc(N)ccc2O1 | 312441 | [C][C][C][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][O][Ring2][Ring1][Branch1] | CC1CN4c2cc(N)ccc2O1.N13CCCCCC1.C4C3=O |
O=C(Nc1cccs1)N1CCN(c2ncccn2)CC1 | 10749 | [O][=C][Branch1][=Branch2][N][C][=C][C][=C][S][Ring1][Branch1][N][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N] | N14CCN6CC1.c16ncccn1.c15cccs1.O=C34.N35 |
CCC(NC(=O)C1CCCC1)c1ccc(Cl)cc1 | 751730 | [C][C][C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c15ccc(Cl)cc1.C14CCCC1.CCC35.C24=O.N23 |
CCCC1(CNC(=O)NCc2ccon2)CCC1 | 1367961 | [C][C][C][C][Branch1][S][C][N][C][=Branch1][C][=O][N][C][C][C][=C][O][N][=Ring1][Branch1][C][C][C][Ring1][#C] | C189CCC1.c17ccon1.CCC8.C34=O.C59.N35.N46.C67 |
Cc1noc(C(C)N2CCN(CC(=O)Nc3cc(C)on3)CC2)n1 | 395021 | [C][C][=N][O][C][Branch2][Ring1][#C][C][Branch1][C][C][N][C][C][N][Branch1][P][C][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][C][C][Ring1][S][=N][Ring2][Ring1][#Branch1] | N15CCN6CC1.Cc1noc8n1.c17cc(C)on1.C6C4=O.C58C.N47 |
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