SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CN1CC(=O)Nc2cc(C(=O)NC3CCCCCC3)ccc21 | 146720 | [C][N][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][#Branch1][=C][C][=C][Ring1][S][Ring2][Ring1][Branch1] | CN1CC(=O)Nc2cc6ccc21.C15CCCCCC1.C46=O.N45 |
CN(Cc1cccc(Cl)c1)C(=O)C1CCC(=O)N(C2CC2)C1 | 217067 | [C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][#Branch2] | C15CCC(=O)N7C1.c16cccc(Cl)c1.CN34.C35=O.C17CC1.C46 |
O=C(NCc1ccccn1)c1c(-c2ccccc2)nn2ccccc12 | 1172126 | [O][=C][Branch1][O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][C][=C][C][=C][C][=Ring1][#C][Ring1][=Branch1] | c15c7nn2ccccc12.c16ccccn1.c17ccccc1.O=C35.N34.C46 |
Cc1ccc(C(=O)CCC(=O)N2CCOCC2C2CC2)cc1C | 1369889 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][Branch1][C] | Cc1ccc4cc1C.C4(=O)CCC3=O.N13CCOCC15.C15CC1 |
N#Cc1ccccc1NC(=O)COC(=O)CC1CC2CCC1C2 | 100537 | [N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][Branch1] | N#Cc1ccccc16.C17CC2CCC1C2.C4(=O)C5.C3(=O)C7.N46.O35 |
CCS(=O)(=O)c1ccc(NCc2cc(=O)n3ccccc3n2)cc1 | 384304 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][C][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][O][C][=C][Ring2][Ring1][Ring1] | CCS(=O)(=O)c1ccc5cc1.c16cc(=O)n2ccccc2n1.N45.C46 |
Cc1ccc(S(=O)(=O)N2CCN(C(C)(C)C#N)CC2)s1 | 559969 | [C][C][=C][C][=C][Branch2][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][Branch1][C][C][Branch1][C][C][C][#N][C][C][Ring1][O][S][Ring2][Ring1][Ring1] | Cc1ccc(S4(=O)=O)s1.N14CCN3CC1.C3(C)(C)C#N |
CC(CS(=O)(=O)c1cccc2cccnc12)N1CCOCC1 | 1794935 | [C][C][Branch2][Ring1][#Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1] | CC3CS(=O)(=O)c1cccc2cccnc12.N13CCOCC1 |
COc1ccc(C2NC(=O)Cc3cc(OC)c(OC)cc32)cc1OC | 29179 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][Ring1][#C][C][=C][Ring2][Ring1][Branch1][O][C] | c14ccc(C2NC(=O)Cc3cc5c6cc32)cc17.CO4.O5C.O6C.O7C |
CN(C)C(=O)Cn1cc(C(=O)N(C)Cc2cccnc2)nn1 | 777574 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][=N][Ring1][S] | n17cc6nn1.c18cccnc1.C3(=O)C7.CN3C.C46=O.N45C.C58 |
O=C(NC1CCCCNC1=O)c1ccnc(-n2cncn2)c1 | 742420 | [O][=C][Branch1][N][N][C][C][C][C][C][N][C][Ring1][#Branch1][=O][C][=C][C][=N][C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][=C][Ring1][O] | C14CCCCNC1=O.c15ccnc6c1.n16cncn1.O=C35.N34 |
Cc1ncc2c(=O)[nH]c(N)c(C(=O)c3ccccc3)c2n1 | 1511125 | [C][C][=N][C][=C][C][=Branch1][C][=O][NH1][C][Branch1][C][N][=C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][S][=N][Ring2][Ring1][Ring2] | Cc1ncc2c(=O)[nH]c(N)c4c2n1.c15ccccc1.C45=O |
Cc1cccc(OCCCNc2nn3c(=O)cc(C)nc3s2)c1 | 529336 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][O][C][C][C][N][C][=N][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][=C][Ring1][Branch2][S][Ring1][O][=C][Ring2][Ring1][=Branch1] | c17nn2c(=O)cc(C)nc2s1.Cc1cccc5c1.C4CC6.O45.N67 |
Cn1c(S(C)(=O)=O)cc(-c2ccccc2)cc1=O | 1578156 | [C][N][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Ring1][S][=O] | Cn1c(S(C)(=O)=O)cc3cc1=O.c13ccccc1 |
COC(=O)c1cccnc1-n1c(=O)[nH]c2ncccc2c1=O | 55778 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][NH1][C][=N][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O] | n15c(=O)[nH]c2ncccc2c1=O.c14cccnc15.C34=O.CO3 |
Nc1nc(N2CCOCC2)ncc1C(=O)Nc1ncccn1 | 1140505 | [N][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][C][=C][Ring1][N][C][=Branch1][C][=O][N][C][=N][C][=C][C][=N][Ring1][=Branch1] | Nc1nc4ncc16.N14CCOCC1.c15ncccn1.C36=O.N35 |
CCc1ccc(CC(=O)Nc2nnc(C3CCCCC3)o2)cc1 | 209885 | [C][C][C][=C][C][=C][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][O][Ring1][O][C][=C][Ring2][Ring1][Branch1] | c16ccc7cc1.c15nnc8o1.C18CCCCC1.C7C4=O.CC6.N45 |
CC1CCC(NC(=O)CCc2ccccc2N)CC1 | 487961 | [C][C][C][C][C][Branch1][P][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][Ring2][Ring1][C] | CC1CCC4CC1.c15ccccc1N.C3(=O)CC5.N34 |
Cc1cc(C)n2nc(C(=O)NC(CC(C)C)C(=O)N(C)C)nc2n1 | 534400 | [C][C][C][=C][Branch1][C][C][N][N][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][N][=C][Ring2][Ring1][C][N][=Ring2][Ring1][#Branch1] | Cc1cc(C)n2nc6nc2n1.C5(CC(C)C)C4=O.C36=O.N4(C)C.N35 |
COc1ccccc1NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C | 109994 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][N][Ring1][#Branch1][C] | S4(=O)(=O)c1ccc2c(c1)oc(=O)n2C.c13ccccc15.CO3.N45 |
CCCNC(=O)CNC(=O)NCc1ccc(C)cc1N(C)C | 1276737 | [C][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][Branch1][C][C][C] | c19ccc(C)cc18.C2(=O)C6.CCC5.C34=O.N8(C)C.N25.N36.N47.C79 |
COCCNS(=O)(=O)c1ccc(Cl)c(C)c1 | 548348 | [C][O][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][C][=C][Ring1][Branch2] | S4(=O)(=O)c1ccc(Cl)c(C)c1.C2C3.CO2.N34 |
CCC(NC(=O)N(C)Cc1cc(C)on1)c1ccc(C)cc1 | 1224006 | [C][C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | c17ccc(C)cc1.c16cc(C)on1.CCC47.C23=O.N35C.N24.C56 |
COCC(C)NC(=O)c1c[nH]nc1-c1ccc2c(c1)OCCO2 | 382409 | [C][O][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][NH1][N][=C][Ring1][Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c17ccc2c(c1)OCCO2.c16c[nH]nc17.C4C5C.C36=O.CO4.N35 |
COc1ccc(Br)cc1C(CO)C(C)C | 554849 | [C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][Branch1][Ring1][C][O][C][Branch1][C][C][C] | c12ccc(Br)cc13.C3(CO)C(C)C.CO2 |
Cc1csc(NC(=O)CCc2c(C)n[nH]c2C)n1 | 671028 | [C][C][=C][S][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][=N][NH1][C][=Ring1][=Branch1][C][=N][Ring1][P] | c15c(C)n[nH]c1C.Cc1csc4n1.C3(=O)CC5.N34 |
Cc1csc(CNC(=O)NCC(=O)NCC(F)(F)F)n1 | 681912 | [C][C][=C][S][C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][Branch1][C][F][Branch1][C][F][F][=N][Ring2][Ring1][Ring1] | Cc1csc8n1.C7C(F)(F)F.C6C4=O.C23=O.C58.N25.N36.N47 |
Cc1cc(C(=O)N2CCN(CC(C)(C)O)CC2)c2[nH]ncc2c1 | 956674 | [C][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][O][C][C][Ring1][O][=C][NH1][N][=C][C][Ring1][Branch1][=C][Ring2][Ring1][=Branch1] | Cc1cc5c2[nH]ncc2c1.N13CCN4CC1.C4C(C)(C)O.C35=O |
CCCNC(=O)CSc1ccc2c(c1)OCCO2 | 105111 | [C][C][C][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c16ccc2c(c1)OCCO2.C3(=O)C5.CCC4.N34.S56 |
Cc1nnnn1-c1ccc(C(=O)NCc2ccccc2Cl)cc1 | 971756 | [C][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][Ring1][P] | c17ccc5cc1.c16ccccc1Cl.Cc1nnnn17.C35=O.N34.C46 |
CC(=O)N(C)Cc1cccc(NCc2ccccn2)c1 | 486317 | [C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][Branch1][O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][=C] | c18cccc6c1.c17ccccn1.CC3=O.N34C.C48.N56.C57 |
O=C(COc1ccc2c(c1)OCO2)Nc1ccccn1 | 101676 | [O][=C][Branch2][Ring1][C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][C][=C][C][=C][C][=N][Ring1][=Branch1] | c15ccc2c(c1)OCO2.c16ccccn1.O=C3C4.O45.N36 |
CCCn1c(CCNC(=O)c2ccc(C)cc2)nc2cccnc21 | 1086062 | [C][C][C][N][C][Branch2][Ring1][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring2][Ring1][Branch1] | n16c7nc2cccnc21.c15ccc(C)cc1.CCC6.C7C4.C35=O.N34 |
COc1ccc(-n2c(SCCCO)nc3ccccc32)cc1 | 1803299 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][Branch1][=Branch1][S][C][C][C][O][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C][C][=C][Ring2][Ring1][Ring2] | n16c7nc2ccccc21.c14ccc6cc1.C5CCO.CO4.S57 |
CCNC(=O)C1CN(C(=O)c2cccc(OCC(F)F)n2)C1 | 1359247 | [C][C][N][C][=Branch1][C][=O][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][O][C][C][Branch1][C][F][F][=N][Ring1][O][C][Ring1][P] | c18cccc6n1.C19CN4C1.C5C(F)F.C39=O.C48=O.CC7.N37.O56 |
Cn1nc(C2CCN(C(=O)Nc3ccccc3)CC2)n(C2CC2)c1=O | 1146832 | [C][N][N][=C][Branch2][Ring1][Branch2][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring2][Ring1][#Branch1][=O] | Cn1nc8n7c1=O.C18CCN4CC1.c16ccccc1.C45=O.C17CC1.N56 |
COc1ccc(CNS(=O)(=O)c2ccc(C)c(F)c2)cn1 | 443668 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch1][C][F][=C][Ring1][Branch2][C][=N][Ring2][Ring1][Ring1] | S5(=O)(=O)c1ccc(C)c(F)c1.c13ccc6cn1.CO3.C46.N45 |
CSc1ncccc1C(=O)NCC(=O)NCc1ccco1 | 181144 | [C][S][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1] | c18ncccc16.c17ccco1.C4C3=O.C26=O.CS8.N24.N35.C57 |
CC(=O)N(CCc1ccncc1)CCc1ccncc1 | 1766231 | [C][C][=Branch1][C][=O][N][Branch1][O][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1] | c15ccncc1.c16ccncc1.CC2=O.N234.C3C5.C4C6 |
Cc1nn(-c2ccccn2)c(N)c1-c1ccccc1 | 388931 | [C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Branch1][C][N][=C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1nn3c(N)c14.c13ccccn1.c14ccccc1 |
CCCN(CCC)C(=O)NCc1cccc(C#N)c1 | 615851 | [C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2] | c17cccc(C#N)c1.CCC4.N245.C5CC.C23=O.N36.C67 |
CC1CCN(c2ccc(S(=O)(=O)N3CCCC3)cc2N)CC1 | 327651 | [C][C][C][C][N][Branch2][Ring1][#Branch2][C][=C][C][=C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=C][N][C][C][Ring2][Ring1][Branch1] | c15ccc(S4(=O)=O)cc1N.CC1CCN5CC1.N14CCCC1 |
Cc1cccc(-n2ccnc2SCC(=O)Nc2ccccn2)c1C | 929200 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=C][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1][C] | Cc1cccc6c1C.n16ccnc17.c15ccccn1.C4C3=O.S47.N35 |
C=CCNC(=O)c1ccc(NC(=O)CCc2ccccc2F)cc1 | 764083 | [C][=C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][Ring2][Ring1][C] | c17ccc6cc1.c18ccccc1F.C4(=O)CC8.C=CC5.C37=O.N35.N46 |
COc1c(Cl)cc(Cl)cc1-c1csc(C(C)=O)n1 | 1867696 | [C][O][C][=C][Branch1][C][Cl][C][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][C][=C][S][C][Branch1][=Branch1][C][Branch1][C][C][=O][=N][Ring1][Branch2] | c12c4cc(Cl)cc1Cl.c14csc3n1.C3(C)=O.CO2 |
O=C(CSc1nnc(N2CCCC2)s1)NC1CC1 | 734166 | [O][=C][Branch2][Ring1][Ring1][C][S][C][=N][N][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][S][Ring1][#Branch2][N][C][C][C][Ring1][Ring1] | c17nnc5s1.N15CCCC1.O=C3C4.C16CC1.S47.N36 |
Cc1ccnn1-c1ccc(C(=O)N(C)C2CCCCC2)cc1 | 1622364 | [C][C][=C][C][=N][N][Ring1][Branch1][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][S] | c16ccc5cc1.Cc1ccnn16.C14CCCCC1.C35=O.N34C |
CN(CCC#N)C(=O)Nc1cccc(N2CCCNC2=O)c1 | 1285353 | [C][N][Branch1][Branch1][C][C][C][#N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#Branch2][N][C][C][C][N][C][Ring1][=Branch1][=O][=C][Ring1][=N] | c16cccc7c1.N17CCCNC1=O.C5CC#N.CN35.C34=O.N46 |
Cc1ccc2ncc(C(=O)N3CCN(c4cnn(C)c4)C(=O)C3)n2c1 | 1395059 | [C][C][C][=C][C][=N][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][N][Branch1][O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][=N][N][Ring2][Ring1][Ring2][C][=Ring2][Ring1][Branch2] | Cc1ccc2ncc6n2c1.N15CCN7C(=O)C1.c17cnn(C)c1.C56=O |
CC(=O)c1cccc(NC(=O)C23CCC(CC2=O)C3(C)C)c1 | 514598 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][C][C][Branch1][=Branch1][C][C][Ring1][=Branch1][=O][C][Ring1][Branch2][Branch1][C][C][C][=C][Ring2][Ring1][Ring1] | C126CCC(CC1=O)C2(C)C.c17cccc5c1.CC7=O.C46=O.N45 |
COc1ccc(-c2nc(C3CCOC3)no2)cc1N1CCOCC1 | 1504511 | [C][O][C][=C][C][=C][Branch1][P][C][=N][C][Branch1][Branch2][C][C][C][O][C][Ring1][Branch1][=N][O][Ring1][#Branch2][C][=C][Ring1][S][N][C][C][O][C][C][Ring1][=Branch1] | c14ccc7cc15.c17nc6no1.N15CCOCC1.C16CCOC1.CO4 |
CC(Sc1nnnn1C1CC1)C(=O)Nc1ccc2c(c1)COC2 | 1432054 | [C][C][Branch1][=C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][Ring1][=Branch1] | c15ccc2c(c1)COC2.c17nnnn16.CC4C3=O.C16CC1.S47.N35 |
CNC(=O)CC(O)(c1nc(C)cs1)C(F)(F)F | 889919 | [C][N][C][=Branch1][C][=O][C][C][Branch1][C][O][Branch1][O][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F] | C2(=O)CC3(O)C(F)(F)F.c13nc(C)cs1.CN2 |
CC(C)OCc1cccc(NS(=O)(=O)c2ccccc2)c1 | 854850 | [C][C][Branch1][C][C][O][C][C][=C][C][=C][C][Branch1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][S] | S5(=O)(=O)c1ccccc1.c17cccc6c1.CC3C.O34.C47.N56 |
CCc1noc(COC2CCCN(C(=O)c3ccsc3)C2)n1 | 1705001 | [C][C][C][=N][O][C][Branch2][Ring1][Branch2][C][O][C][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][C][Ring1][=N][=N][Ring2][Ring1][Ring2] | C16CCCN4C1.c18noc9n1.c17ccsc1.C47=O.CC8.C59.O56 |
OCc1nnn(-c2ccc(Br)cc2)c1C1CCC1 | 839481 | [O][C][C][N][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=Ring1][N][C][C][C][C][Ring1][Ring2] | c13nnn4c15.c14ccc(Br)cc1.C15CCC1.OC3 |
c1cncc(CNc2ccc(-c3nc(C4CC4)n[nH]3)cc2)c1 | 1431154 | [C][=C][N][=C][C][Branch2][Ring1][O][C][N][C][=C][C][=C][Branch1][#C][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][NH1][Ring1][Branch2][C][=C][Ring1][=C][=C][Ring2][Ring1][=Branch1] | c16ccc9cc1.c1cncc7c1.c19nc8n[nH]1.C18CC1.C57.N56 |
CC1CN(C)c2ccccc2N(C(=O)CCn2ccccc2=O)C1 | 1104356 | [C][C][C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][S][C][=Branch1][C][=O][C][C][N][C][=C][C][=C][C][Ring1][=Branch1][=O][C][Ring2][Ring1][#Branch1] | CC1CN3c2ccccc2N(C)C1.n14ccccc1=O.C3(=O)CC4 |
COc1ccc(-c2cccc(NS(C)(=O)=O)c2)nn1 | 109363 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][O][N][=N][Ring1][P] | c13ccc6nn1.c16cccc5c1.S4(C)(=O)=O.CO3.N45 |
Cc1ccc2c(c1O)CCNC2C(=O)c1ccccc1 | 1880434 | [C][C][=C][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][C][C][N][C][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1ccc2c(c1O)CCNC2C3=O.c13ccccc1 |
COCCN1CC2CN(C(=O)c3cccnc3)CC2C1=O | 1753219 | [C][O][C][C][N][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][=N][C][Ring1][S][=O] | N17CC2CN4CC2C1=O.c16cccnc1.C5C7.C46=O.CO5 |
Cc1cnn(CCC(=O)NCCNc2cnccn2)c1 | 665996 | [C][C][C][=N][N][Branch2][Ring1][Ring1][C][C][C][=Branch1][C][=O][N][C][C][N][C][=C][N][=C][C][=N][Ring1][=Branch1][C][=Ring2][Ring1][Ring1] | Cc1cnn7c1.c16cnccn1.C7CC3=O.C4C5.N34.N56 |
CC(C)C(NC(=O)Nc1cn[nH]c1)c1ccccc1 | 606028 | [C][C][Branch1][C][C][C][Branch1][=C][N][C][=Branch1][C][=O][N][C][C][=N][NH1][C][=Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16ccccc1.CC(C)C46.c15cn[nH]c1.C23=O.N24.N35 |
COCCN1C(=O)COC2CN(S(=O)(=O)c3cccs3)CC21 | 1496219 | [C][O][C][C][N][C][=Branch1][C][=O][C][O][C][C][N][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][=N][Ring2][Ring1][C] | N16C(=O)COC2CN5CC21.S5(=O)(=O)c1cccs1.C4C6.CO4 |
CCn1ccc(-c2nc(CCOC)nn2CCO)cc1=O | 1505053 | [C][C][N][C][=C][C][Branch1][P][C][=N][C][Branch1][Branch1][C][C][O][C][=N][N][Ring1][=Branch2][C][C][O][=C][C][Ring2][Ring1][C][=O] | n14ccc7cc1=O.c17nc6nn15.C6C3.C5CO.CC4.O3C |
CN(C)C(=O)COC1COC2(CCN(c3cnccn3)C2)C1 | 1514135 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][O][C][C][O][C][Branch1][P][C][C][N][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][C][Ring1][O][C][Ring1][#C] | C16COC2(CCN7C2)C1.c17cnccn1.C4(=O)C5.CN4C.O56 |
O=C(NCC1CCCO1)c1cc2cc(Cl)ccc2oc1=O | 27322 | [O][=C][Branch1][#Branch2][N][C][C][C][C][C][O][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][Ring1][O][=O] | c15cc2cc(Cl)ccc2oc1=O.C16CCCO1.O=C35.N34.C46 |
Cc1ccc(=O)n(CC(=O)NCc2ccnc(OC(C)(C)C)c2)n1 | 1425405 | [C][C][C][=C][C][=Branch1][C][=O][N][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][Branch1][#Branch2][O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][O][N][=Ring2][Ring1][#Branch1] | Cc1ccc(=O)n7n1.c18ccnc5c1.C7C3=O.C4(C)(C)C.N36.C68.O45 |
Cc1ccc(C(=O)CSc2nnc(C3CC3)n2C)cc1C | 25911 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Ring1][Branch2][C][C][=C][Ring2][Ring1][Ring1][C] | Cc1ccc5cc1C.c16nnc7n1C.C5(=O)C4.C17CC1.S46 |
NC(=O)c1c(NC(=O)NCc2ccco2)sc2c1CCCC2 | 1775574 | [N][C][=Branch1][C][=O][C][=C][Branch1][#C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][S][C][=C][Ring1][#C][C][C][C][C][Ring1][=Branch1] | c17c6sc2c1CCCC2.c18ccco1.NC7=O.C34=O.N36.N45.C58 |
Cc1cc(NC(=O)NCc2ccc(OCC3CC3)nc2)ccc1F | 1191510 | [C][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring1][N][=C][Ring1][O][=C][C][=C][Ring2][Ring1][=Branch1][F] | Cc1cc9ccc1F.c1%11ccc7nc1.C45=O.C1%10CC1.N49.N58.C8%11.O67.C6%10 |
CC(NC(=O)NCCc1ccc2c(c1)OCO2)C1CC1 | 642193 | [C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][C][C][Ring1][Ring1] | c18ccc2c(c1)OCO2.CC57.C34=O.C6C8.C17CC1.N35.N46 |
CCc1ccc(NS(=O)(=O)N(C)C(C)C)cc1N | 571485 | [C][C][C][=C][C][=C][Branch2][Ring1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C][C][=C][Ring1][#C][N] | c14ccc3cc1N.N3S(=O)(=O)N2C.C2(C)C.CC4 |
COc1ccccc1Oc1nnnn1-c1ccccc1 | 14642 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c13ccccc14.c12nnnn15.c15ccccc1.CO3.O24 |
CCCc1cc(=O)[nH]c(NCCc2nc3ccccc3[nH]2)n1 | 198435 | [C][C][C][C][=C][C][=Branch1][C][=O][NH1][C][Branch1][P][N][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][=N][Ring2][Ring1][Ring1] | c17nc2ccccc2[nH]1.c16cc(=O)[nH]c5n1.CCC6.C4C7.N45 |
O=C(CCN1CCn2c(nnc2C2CC2)C1)N1CCOCC1 | 1900588 | [O][=C][Branch2][Ring1][#Branch1][C][C][N][C][C][N][C][=Branch1][O][=N][N][=C][Ring1][Branch1][C][C][C][Ring1][Ring1][C][Ring1][N][N][C][C][O][C][C][Ring1][=Branch1] | N14CCn2c5nnc2C1.N13CCOCC1.O=C3CC4.C15CC1 |
CCn1c(=O)cc(OCC(=O)Nc2cccc(C)n2)c2ccccc21 | 101371 | [C][C][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Ring1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1] | n17c(=O)cc5c2ccccc21.c16cccc(C)n1.C4C3=O.CC7.O45.N36 |
O=C(Nc1nc[nH]n1)c1cc(Br)ccc1F | 363033 | [O][=C][Branch1][=Branch2][N][C][N][=C][NH1][N][=Ring1][Branch1][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][F] | c14cc(Br)ccc1F.c13nc[nH]n1.O=C24.N23 |
O=C(Cc1ccc(Cl)cc1)NC1CCN(c2ccccc2)C1=O | 871697 | [O][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O] | c15ccc(Cl)cc1.C14CCN6C1=O.c16ccccc1.O=C3C5.N34 |
COc1cc2c(cc1O)CCN(C(=O)c1cc(C)c(C)o1)C2C | 32678 | [C][O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][Branch1][C][C][O][Ring1][#Branch1][C][Ring2][Ring1][C][C] | c14cc2c(cc1O)CCN3C2C.c15cc(C)c(C)o1.C35=O.CO4 |
CCNC(=O)NC1(C(=O)N2CCC(OCC(C)C)CC2)CCCC1 | 1671220 | [C][C][N][C][=Branch1][C][=O][N][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch2][O][C][C][Branch1][C][C][C][C][C][Ring1][O][C][C][C][C][Ring2][Ring1][C] | N15CCC7CC1.C19%10CCCC1.C6C(C)C.C34=O.C5%10=O.CC8.N38.N49.O67 |
Cc1n[nH]c(C2CN(C(=O)c3ccc4c(c3)CCC4)CCO2)n1 | 1021551 | [C][C][=N][NH1][C][Branch2][Ring1][#C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][C][C][O][Ring1][P][=N][Ring2][Ring1][=Branch1] | c16ccc2c(c1)CCC2.C17CN5CCO1.Cc1n[nH]c7n1.C56=O |
O=C(Nc1ccc(N2CCOCC2)nc1)c1cccc2cn[nH]c12 | 412290 | [O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][=C][Ring1][N][C][=C][C][=C][C][C][=N][NH1][C][Ring1][=Branch2][=Ring1][Branch1] | c16cccc2cn[nH]c12.c15ccc4nc1.N14CCOCC1.O=C36.N35 |
O=S1(=O)COCCN1Cc1ccc(-n2cccn2)cc1 | 1414967 | [O][=S][=Branch1][C][=O][C][O][C][C][N][Ring1][#Branch1][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][O] | O=S1(=O)COCCN13.c14ccc5cc1.n15cccn1.C34 |
O=C(Nc1ccc2c(c1)OCCCO2)c1ccc(-n2cncn2)cc1 | 201780 | [O][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring1][O] | c14ccc2c(c1)OCCCO2.c15ccc6cc1.n16cncn1.O=C35.N34 |
CN(C)C(=O)c1cc(NC(=O)CCc2ccsc2)ccc1Cl | 518589 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][C][C][C][C][=C][S][C][=Ring1][Branch1][=C][C][=C][Ring1][S][Cl] | c16cc5ccc1Cl.C4(=O)CC7.c17ccsc1.CN3C.C36=O.N45 |
N#Cc1ccc(NC(=O)C2CCCO2)cc1Cl | 1588173 | [N][#C][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1][C][=C][Ring1][=C][Cl] | N#Cc1ccc4cc1Cl.C15CCCO1.C35=O.N34 |
COCCNC(=O)c1ccc(OCC(F)F)nc1 | 1737646 | [C][O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][O][C][C][Branch1][C][F][F][N][=C][Ring1][O] | c17ccc5nc1.C4C(F)F.C3C6.C27=O.CO3.N26.O45 |
CCc1ccc(C(=O)N2CCC(CC(=O)NC)CC2)cc1 | 1022584 | [C][C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch2][C][C][=Branch1][C][=O][N][C][C][C][Ring1][O][C][=C][Ring2][Ring1][Ring1] | c17ccc5cc1.N13CCC6CC1.C6C4=O.C35=O.CC7.N4C |
CC(C)CC(C(=O)Nc1cnn(CC(F)F)c1)N1CCCCC1=O | 1728696 | [C][C][Branch1][C][C][C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][#Branch1][C][C][Branch1][C][F][F][C][=Ring1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=O] | CC(C)CC5C2=O.N15CCCCC1=O.c13cnn4c1.C4C(F)F.N23 |
Cc1n[nH]c(C)c1NC(=O)Nc1cc(F)c(F)cc1F | 1911516 | [C][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][F] | c15cc(F)c(F)cc1F.Cc1n[nH]c(C)c14.C23=O.N24.N35 |
CCCCS(=O)(=O)NCC(=O)N=c1[nH]c2ccccc2[nH]1 | 1375054 | [C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2] | C3C(=O)N=c1[nH]c2ccccc2[nH]1.CCCCS4(=O)=O.N34 |
CCCOC1CCCN(c2cccc(Cl)c2CO)C1 | 569735 | [C][C][C][O][C][C][C][C][N][Branch1][=C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][O][C][Ring1][#C] | c15cccc(Cl)c16.C14CCCN5C1.CCC3.O34.C6O |
CS(=O)(=O)c1cccc(S(=O)(=O)NCc2ccoc2)c1 | 669909 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=C][O][C][=Ring1][Branch1][=C][Ring1][S] | CS(=O)(=O)c1cccc(S4(=O)=O)c1.c15ccoc1.N34.C35 |
O=C(Cn1cnc2sccc2c1=O)OCc1nccs1 | 670540 | [O][=C][Branch1][S][C][N][C][=N][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2][=O][O][C][C][=N][C][=C][S][Ring1][Branch1] | n15cnc2sccc2c1=O.c16nccs1.O=C3C5.O34.C46 |
CC(C)C(C)N(C(=O)NCC(C)N1CCOCC1C)C1CC1 | 1727897 | [C][C][Branch1][C][C][C][Branch1][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][Branch1][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][C][Ring1][Ring1] | N16CCOCC1C.CC(C)C4C.C5C6C.N247.C23=O.C17CC1.N35 |
Cc1noc(COCC(=O)NC(C)C(=O)Nc2ccccc2)n1 | 1703705 | [C][C][=N][O][C][Branch2][Ring1][#Branch2][C][O][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][=Branch1] | Cc1noc9n1.c18ccccc1.C7(C)C4=O.C6C3=O.C59.O56.N37.N48 |
CCn1nc(-c2ccc(OCC(C)C)cc2)cc(CO)c1=O | 1243980 | [C][C][N][N][=C][Branch2][Ring1][C][C][=C][C][=C][Branch1][Branch2][O][C][C][Branch1][C][C][C][C][=C][Ring1][O][C][=C][Branch1][Ring1][C][O][C][Ring2][Ring1][Ring1][=O] | n15nc7cc6c1=O.c17ccc4cc1.C3C(C)C.CC5.O34.C6O |
Cc1ccc(-c2ccc(C(O)CN3CCOCC3)cc2)o1 | 431970 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=C][C][=C][Branch1][=C][C][Branch1][C][O][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][#C][O][Ring2][Ring1][Ring2] | c16ccc5cc1.Cc1ccc6o1.N14CCOCC1.C5(O)C4 |
COc1coc(C(=O)Nc2nc3ccc(C)cc3s2)cc1=O | 506395 | [C][O][C][=C][O][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][S][Ring1][#Branch2][=C][C][Ring2][Ring1][Ring1][=O] | c16nc2ccc(C)cc2s1.c15coc7cc1=O.C47=O.CO5.N46 |
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