SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CC(=O)Nc1ccc(S(=O)(=O)NCc2cccnc2)cc1 | 12276 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][P] | c16ccc(S5(=O)=O)cc1.c17cccnc1.CC3=O.N36.N45.C47 |
Cn1cnnc1CNC(=O)C1CCCN1C(=O)Cc1cccs1 | 755263 | [C][N][C][=N][N][=C][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][S][Ring1][Branch1] | Cn1cnnc16.C15CCCN13.c17cccs1.C3(=O)C7.C25=O.C46.N24 |
CCOCc1ccccc1NC(=O)Cn1c(C)c(C)sc1=O | 1843387 | [C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][Branch1][C][C][=C][Branch1][C][C][S][C][Ring1][#Branch1][=O] | n16c(C)c(C)sc1=O.c17ccccc15.C2(=O)C6.CC3.O34.C47.N25 |
COc1cc(F)c(S(=O)(=O)NC2CCC(C)CC2)cc1OC | 396254 | [C][O][C][=C][C][Branch1][C][F][=C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][C][O][C] | c13cc(F)c(S5(=O)=O)cc14.C16CCC(C)CC1.CO3.N56.O4C |
COc1cccc(-c2c(CO)nnn2CC(C)C)c1 | 841449 | [C][O][C][=C][C][=C][C][Branch2][Ring1][C][C][=C][Branch1][Ring1][C][O][N][=N][N][Ring1][#Branch1][C][C][Branch1][C][C][C][=C][Ring1][P] | c13cccc6c1.c16c5nnn14.C4C(C)C.CO3.C5O |
N#CCCN(C(=O)Nc1ccc2c(c1)CCCO2)C1CC1 | 1212890 | [N][#C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][O][Ring1][#Branch1][C][C][C][Ring1][Ring1] | c16ccc2c(c1)CCCO2.N#CCC5.N357.C34=O.C17CC1.N46 |
Cc1cccc(C(=O)NCCOC2CCCC2)c1O | 959631 | [C][C][=C][C][=C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][O][C][C][C][C][C][Ring1][Branch1][=C][Ring1][P][O] | Cc1cccc7c1O.C15CCCC1.C37=O.C6C4.N36.O45 |
CN1Cc2ccccc2CC1C(=O)Nc1ccc(Cl)cc1 | 1035591 | [C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | CN1Cc2ccccc2CC15.c14ccc(Cl)cc1.C35=O.N34 |
COCCNC(=O)CNC(=O)Cc1cccc(F)c1F | 1293833 | [C][O][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F] | c17cccc(F)c1F.C2(=O)C6.C3(=O)C7.C4C5.CO4.N25.N36 |
CNc1ncc(C(=O)Nc2nc(C)c(C)s2)cc1Cl | 723156 | [C][N][C][=N][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=N][C][Branch1][C][C][=C][Branch1][C][C][S][Ring1][#Branch1][C][=C][Ring1][S][Cl] | c14ncc6cc1Cl.c15nc(C)c(C)s1.C36=O.CN4.N35 |
CN1CC(=O)N=C1Nc1cc(N)n(-c2ccc(F)cc2)n1 | 1711445 | [C][N][C][C][=Branch1][C][=O][N][=C][Ring1][=Branch1][N][C][C][=C][Branch1][C][N][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=Ring1][=N] | CN1CC(=O)N=C1N3.c13cc(N)n4n1.c14ccc(F)cc1 |
Cc1cccc(OCCC(=O)Nc2cccc3cccnc23)c1 | 269703 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][O][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1] | c17cccc2cccnc12.Cc1cccc6c1.C5CC4=O.O56.N47 |
CNC(=O)Cc1ccc(NC(=O)NC(C)c2cccc(Cl)c2)cc1 | 1109588 | [C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring1] | c18ccc7cc1.c19cccc(Cl)c1.C3(=O)C8.C45=O.C69C.CN3.N47.N56 |
Cc1ccc2oc(C(=O)NCc3ccccc3)nc2c1 | 1099115 | [C][C][=C][C][=C][O][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Ring1][#C][=C][Ring2][Ring1][Ring1] | Cc1ccc2oc6nc2c1.c17ccccc1.C46=O.N45.C57 |
CC(C)(C)C(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 | 1782600 | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][Ring1][#C] | c15ccc(Cl)c(S4(=O)=O)c1.CC(C)(C)C3=O.N14CCCC1.N35 |
CC(C)c1ccc(C(=O)N2CCOC(c3ccc(F)cc3)C2)c(=O)[nH]1 | 974951 | [C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][O][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][=N][C][=Branch1][C][=O][NH1][Ring2][Ring1][=Branch1] | c16ccc5c(=O)[nH]1.N14CCOC7C1.c17ccc(F)cc1.CC6C.C45=O |
CNC(=O)c1cnc(C=Cc2cnc3cc(C)ccn23)s1 | 1210675 | [C][N][C][=Branch1][C][=O][C][=C][N][=C][Branch2][Ring1][Ring1][C][=C][C][=C][N][=C][C][=C][Branch1][C][C][C][=C][N][Ring1][#Branch2][Ring1][#Branch1][S][Ring1][P] | C=6c1cnc2cc(C)ccn12.c15cnc(C=6)s1.C45=O.CN4 |
CCN1CC(C(=O)NCc2csc3c2CCCC3)CC1=O | 1451370 | [C][C][N][C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][=C][S][C][=C][Ring1][Branch1][C][C][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][C][=O] | c18csc2c1CCCC2.N17CC6CC1=O.C46=O.CC7.N45.C58 |
O=C(CCNC(=O)c1ccccc1)OC1CCCC1 | 570552 | [O][=C][Branch1][S][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][C][C][Ring1][Branch1] | c16ccccc1.O=C2CC5.C14CCCC1.C36=O.N35.O24 |
O=C(CC1C=CCC1)NCC1CCN(c2ccc(F)c(F)c2)C1 | 802987 | [O][=C][Branch1][=Branch2][C][C][C][=C][C][C][Ring1][Branch1][N][C][C][C][C][N][Branch1][#C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][Ring1][=N] | c15ccc(F)c(F)c1.C17CCN5C1.C16C=CCC1.O=C3C6.N34.C47 |
COc1ccc(F)cc1NC(=O)c1cc2occc2[nH]1 | 1445387 | [C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][O][C][=C][C][=Ring1][Branch1][NH1][Ring1][Branch2] | c14ccc(F)cc15.c16cc2occc2[nH]1.C36=O.CO4.N35 |
Cc1nc(-c2c[nH]c(C(=O)N(C)Cc3cccc(C#N)c3)c2)cs1 | 607069 | [C][C][=N][C][Branch2][Ring1][P][C][=C][NH1][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][=C][Ring2][Ring1][C][=C][S][Ring2][Ring1][#Branch1] | c17cccc(C#N)c1.Cc1nc8cs1.c18c[nH]c6c1.C46=O.N45C.C57 |
COCCCNc1ncnc(N2CCC(C)CC2)c1N | 539258 | [C][O][C][C][C][N][C][=N][C][=N][C][Branch1][N][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][=C][Ring1][=N][N] | c15ncnc6c1N.N16CCC(C)CC1.C3CC4.CO3.N45 |
N#Cc1nccnc1N1CCC(OCC2CCCCO2)CC1 | 1217372 | [N][#C][C][=N][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][Branch1][O][O][C][C][C][C][C][C][O][Ring1][=Branch1][C][C][Ring1][=C] | N#Cc1nccnc15.N15CCC4CC1.C16CCCCO1.O34.C36 |
Cc1nn(CCCNC(=O)c2nc3ncccn3n2)c(C)c1Cl | 64101 | [C][C][=N][N][Branch2][Ring1][=Branch1][C][C][C][N][C][=Branch1][C][=O][C][N][=C][N][=C][C][=C][N][Ring1][=Branch1][N][=Ring1][=Branch2][C][Branch1][C][C][=C][Ring2][Ring1][Branch1][Cl] | c16nc2ncccn2n1.Cc1nn7c(C)c1Cl.C7CC5.C46=O.N45 |
COc1ccccc1S(=O)(=O)NCCOc1ccc(C)cc1 | 1653981 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | c13ccccc1S6(=O)=O.c14ccc(C)cc1.C5C2.CO3.N56.O24 |
Cc1ccc(NC(=O)c2cc[nH]n2)c(OCC(F)(F)F)c1 | 769927 | [C][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][C][=C][NH1][N][=Ring1][Branch1][C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][=C][Ring2][Ring1][Ring2] | Cc1ccc6c5c1.c17cc[nH]n1.C4C(F)(F)F.C37=O.N36.O45 |
COc1cc(C)ccc1NC(=O)Cc1c(C)nc2nc(N)nn2c1C | 1236584 | [C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][Branch1][C][C][=N][C][=N][C][Branch1][C][N][=N][N][Ring1][=Branch1][C][=Ring1][O][C] | c16c(C)nc2nc(N)nn2c1C.c14cc(C)ccc15.C3(=O)C6.CO4.N35 |
CCCc1nc(C)c(C(=O)N(CC(=O)OC)C(C)C)s1 | 1563995 | [C][C][C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][=Branch1][C][=O][O][C][C][Branch1][C][C][C][S][Ring1][P] | c17nc(C)c6s1.C4C2=O.CCC7.C36=O.N345.C5(C)C.O2C |
CC(NC(=O)CNS(C)(=O)=O)C(=O)NC(C)(C)C | 689894 | [C][C][Branch1][S][N][C][=Branch1][C][=O][C][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C] | CC3C2=O.C1(=O)C4.S6(C)(=O)=O.C5(C)(C)C.N13.N46.N25 |
COc1cccc(-c2nc3ccc(C#N)cc3[nH]2)c1F | 1098206 | [C][O][C][=C][C][=C][C][Branch2][Ring1][C][C][=N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][NH1][Ring1][O][=C][Ring1][P][F] | c15nc2ccc(C#N)cc2[nH]1.c14cccc5c1F.CO4 |
CN(C(=O)c1ccc2c(c1)OCO2)C(C#N)c1cccnc1 | 711285 | [C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][Branch1][Ring1][C][#N][C][=C][C][=C][N][=C][Ring1][=Branch1] | c15ccc2c(c1)OCO2.c16cccnc1.C46C#N.CN34.C35=O |
COC(=O)CC(NC(=O)Cc1ccc(C)cc1)c1ccc(Cl)cc1 | 1793838 | [C][O][C][=Branch1][C][=O][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c16ccc(C)cc1.c15ccc(Cl)cc1.C2(=O)CC45.C3(=O)C6.CO2.N34 |
COc1ccc(OC)c(CN2CCN(S(=O)(=O)N(C)C)CC2)c1 | 1805418 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][Branch2][C][N][C][C][N][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Ring1][N][=C][Ring2][Ring1][Branch1] | N15CCN(S(=O)(=O)N(C)C)CC1.c13ccc4c6c1.CO3.O4C.C56 |
O=C(NCc1ccccn1)C1CC(=O)N(c2ccc3c(c2)OCO3)C1 | 372756 | [O][=C][Branch1][O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][Ring1][#C] | c18ccc2c(c1)OCO2.C16CC(=O)N8C1.c17ccccn1.O=C46.N45.C57 |
COc1ccc(C)cc1NC(=O)C1CC2C=CC1C2 | 274480 | [C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][C][=C][C][Ring1][=Branch1][C][Ring1][Branch1] | c14ccc(C)cc15.C16CC2C=CC1C2.C36=O.CO4.N35 |
COCCCNC(=O)CCn1ncc2c(C)cccc21 | 540601 | [C][O][C][C][C][N][C][=Branch1][C][=O][C][C][N][N][=C][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2] | n16ncc2c(C)cccc21.C3(=O)CC6.C4CC5.CO4.N35 |
CCc1sc(C(C)NS(=O)(=O)C2CCOC2C)cc1C | 1546360 | [C][C][C][S][C][Branch2][Ring1][Branch1][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][O][C][Ring1][Branch1][C][=C][C][=Ring1][P][C] | S4(=O)(=O)C1CCOC1C.c15sc6cc1C.C36C.CC5.N34 |
O=C(c1cc2ccccc2[nH]1)N1CCCC(C(=O)N2CCOCC2)C1 | 755661 | [O][=C][Branch1][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][N][C][C][C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][Ring1][=C] | c15cc2ccccc2[nH]1.N13CCCC6C1.N14CCOCC1.O=C35.C46=O |
CC1CC1c1ccc(CCC(=O)N2CCN(c3cnccn3)CC2)o1 | 755635 | [C][C][C][C][Ring1][Ring1][C][=C][C][=C][Branch2][Ring1][=Branch2][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][O][Ring2][Ring1][Branch1] | N14CCN5CC1.c17ccc6o1.c15cnccn1.C6CC4=O.CC1CC17 |
O=C(c1ccn2c(-c3cc(F)cc(F)c3)nnc2c1)N1CCCCC1 | 876466 | [O][=C][Branch2][Ring1][=C][C][C][=C][N][C][Branch1][#C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][=N][N][=C][Ring1][=N][C][=Ring1][P][N][C][C][C][C][C][Ring1][=Branch1] | c15ccn2c6nnc2c1.c16cc(F)cc(F)c1.N14CCCCC1.O=C45 |
COc1ccccc1C(=O)NCc1cc(C2CC2)n(C)n1 | 1499040 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Branch1][C][C][N][=Ring1][=Branch2] | c14ccccc16.c17cc8n(C)n1.C36=O.C18CC1.CO4.N35.C57 |
Cc1ccc2ncc(C(=O)NCCC(=O)N3CCCCC3)c(=O)n2c1 | 1224895 | [C][C][C][=C][C][=N][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][Ring2][C][=Ring2][Ring1][Branch2] | Cc1ccc2ncc7c(=O)n2c1.N15CCCCC1.C6CC5=O.C47=O.N46 |
Cc1ccc(NC(=O)Cc2ccccc2)cc1NC(=O)C1CC1 | 412997 | [C][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][S][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1] | Cc1ccc5cc16.c18ccccc1.C3(=O)C8.C47=O.C17CC1.N35.N46 |
CCOc1ccc(C(C)NC(=O)Nc2cc(C)on2)cc1OC | 600735 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][C][=C][Ring2][Ring1][C][O][C] | c16ccc%10cc17.c19cc(C)on1.C8%10C.C34=O.CC5.O56.N38.N49.O7C |
CC(C)Nc1cccc(F)c1NC1CCN(c2cnn(C)c2)C1=O | 1557109 | [C][C][Branch1][C][C][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][C][C][C][N][Branch1][O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][Ring1][O][=O] | c14cccc(F)c15.C16CCN7C1=O.c17cnn(C)c1.CC3C.N34.N56 |
COc1ccc(F)c(NCC(=O)NCc2ccco2)c1 | 1905532 | [C][O][C][=C][C][=C][Branch1][C][F][C][Branch1][S][N][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][=C][Ring2][Ring1][C] | c14ccc(F)c7c1.c18ccco1.C5C3=O.CO4.N57.N36.C68 |
Cc1ccc(CCNC(=O)NCc2cn(-c3ccccc3)nn2)cn1 | 1295550 | [C][C][=C][C][=C][Branch2][Ring1][O][C][C][N][C][=Branch1][C][=O][N][C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][O][C][=N][Ring2][Ring1][Branch2] | Cc1ccc9cn1.c18cn%10nn1.c1%10ccccc1.C9C6.C45=O.N46.N57.C78 |
Cc1cc(=O)[nH]c(COc2cccc(Cl)c2)n1 | 453364 | [C][C][=C][C][=Branch1][C][=O][NH1][C][Branch1][=C][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][Ring1][S] | Cc1cc(=O)[nH]c5n1.c14cccc(Cl)c1.C35.O34 |
CCn1nc(C)c(CNS(=O)(=O)c2ccc(F)cc2)c1C | 267862 | [C][C][N][N][=C][Branch1][C][C][C][Branch2][Ring1][Branch1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][C][C] | S4(=O)(=O)c1ccc(F)cc1.n15nc(C)c6c1C.CC5.C36.N34 |
COc1ccccc1-c1cn(-c2ccc(N)cc2Cl)nn1 | 1086327 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][Branch1][=N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][Cl][N][=N][Ring1][=N] | c14ccc(N)cc1Cl.c13ccccc15.c15cn4nn1.CO3 |
C#CCN(CC(=O)N1CCc2ccccc2C1)Cc1ccc(C)cc1 | 823947 | [C][#C][C][N][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | N13CCc2ccccc2C1.c17ccc(C)cc1.C5C3=O.C#CC4.N456.C67 |
C=CCN1C(=O)COc2cc(NCc3ccc(OC)cc3)ccc21 | 842413 | [C][=C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][Branch1][#C][N][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][=C][C][=C][Ring1][S][Ring2][Ring1][Branch1] | C=CCN1C(=O)COc2cc6ccc21.c17ccc4cc1.N56.C57.O4C |
CNS(=O)(=O)CCNC(=O)CC12CC3CC(CC(C3)C1)C2 | 756133 | [C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2] | C127CC3CC(CC(C3)C1)C2.S6(=O)(=O)CC5.C4(=O)C7.CN6.N45 |
O=C(Cc1cc(F)ccc1Br)NCc1csc(=O)[nH]1 | 1333271 | [O][=C][Branch1][=C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Br][N][C][C][=C][S][C][=Branch1][C][=O][NH1][Ring1][=Branch1] | c15cc(F)ccc1Br.c14csc(=O)[nH]1.O=C2C5.N23.C34 |
Cc1n[nH]c(C2CN(C(=O)c3csnn3)CCO2)n1 | 1211285 | [C][C][=N][NH1][C][Branch2][Ring1][=Branch1][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][S][N][=N][Ring1][Branch1][C][C][O][Ring1][=N][=N][Ring2][Ring1][C] | C16CN4CCO1.Cc1n[nH]c6n1.c15csnn1.C45=O |
CNc1snc(C)c1C(=O)N1CCN(C(=O)N(C)C)CC1 | 1807927 | [C][N][C][S][N][=C][Branch1][C][C][C][=Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Ring1][O] | c15snc(C)c16.N12CCN3CC1.C26=O.C34=O.N4(C)C.CN5 |
O=C(Cc1ccccc1F)NCCNC(=O)c1cc2ccoc2cn1 | 1171637 | [O][=C][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][C][N][C][=Branch1][C][=O][C][=C][C][C][=C][O][C][=Ring1][Branch1][C][=N][Ring1][=Branch2] | c17cc2ccoc2cn1.c18ccccc1F.O=C3C8.C5C6.C47=O.N35.N46 |
O=S(=O)(Nc1ccc2c(c1)CCN2)c1cn[nH]c1 | 493048 | [O][=S][=Branch1][C][=O][Branch1][P][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Ring1][=Branch1][C][C][=N][NH1][C][=Ring1][Branch1] | c14ccc2c(c1)CCN2.O=S3(=O)c1cn[nH]c1.N34 |
Cc1noc(C(C)N2CCN(CC(=O)Nc3nccs3)CC2)n1 | 932839 | [C][C][=N][O][C][Branch2][Ring1][N][C][Branch1][C][C][N][C][C][N][Branch1][=C][C][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][C][C][Ring1][#C][=N][Ring2][Ring1][=Branch1] | N15CCN6CC1.Cc1noc8n1.c17nccs1.C6C4=O.C58C.N47 |
NC(=O)CCSc1ccc(Br)cc1N | 487882 | [N][C][=Branch1][C][=O][C][C][S][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N] | c13ccc(Br)cc1N.NC(=O)CC2.S23 |
COC(=O)c1ccc(NC(=O)c2cn(C)nc2-c2cccs2)cc1 | 219194 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring2][Ring1][Ring2] | c16ccc5cc1.c17cn(C)nc18.c18cccs1.C36=O.C47=O.CO3.N45 |
CC(C)CN(CC(N)=O)C(=O)c1nc(C(C)C)ncc1Cl | 718799 | [C][C][Branch1][C][C][C][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][C][=N][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][C][=C][Ring1][=Branch2][Cl] | c15nc6ncc1Cl.CC(C)C3.C4C(N)=O.N234.C25=O.C6(C)C |
CCc1ocnc1C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1 | 1420400 | [C][C][C][O][C][=N][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][=C] | N13CCN4CC1.c17ccc(Cl)cc1.c16ocnc15.C35=O.CC6.C47 |
CC(Cn1ccnc1)NS(=O)(=O)c1ccc2c(c1)CCC2 | 882345 | [C][C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1] | S4(=O)(=O)c1ccc2c(c1)CCC2.n15ccnc1.CC3C5.N34 |
CCn1c(C2OCCC2c2ccccc2)n[nH]c1=O | 1756839 | [C][C][N][C][Branch1][S][C][O][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][NH1][C][Ring1][S][=O] | n13c4n[nH]c1=O.C14OCCC15.c15ccccc1.CC3 |
O=C(NCC1CCCc2ccccc21)N1CCOCC1 | 392351 | [O][=C][Branch1][P][N][C][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][N][C][C][O][C][C][Ring1][=Branch1] | C5C1CCCc2ccccc21.N14CCOCC1.O=C34.N35 |
COC(=O)C(Cc1c(C)cc(C)cc1C)NC(C)=O | 467990 | [C][O][C][=Branch1][C][=O][C][Branch1][P][C][C][=C][Branch1][C][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C][N][C][Branch1][C][C][=O] | c15c(C)cc(C)cc1C.C2(=O)C4C5.C3(C)=O.CO2.N34 |
CCn1cc(NC(=O)c2cc(C)n(Cc3ccco3)c2C)cn1 | 395571 | [C][C][N][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][=Ring1][N][C][C][=N][Ring2][Ring1][Branch1] | c16cc(C)n8c1C.n17cc5cn1.c19ccco1.C46=O.CC7.N45.C89 |
COc1cc(CNC(=O)NC(C)c2cc(C)sc2C)ccc1O | 610247 | [C][O][C][=C][C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=C][Branch1][C][C][S][C][=Ring1][=Branch1][C][=C][C][=C][Ring2][Ring1][Ring2][O] | c15cc8ccc1O.c19cc(C)sc1C.C34=O.C79C.CO5.C68.N36.N47 |
CNC(=O)c1ccc(CNC(=O)c2cc(C)c(C)s2)cc1 | 606036 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][Branch1][C][C][S][Ring1][#Branch1][C][=C][Ring1][P] | c17ccc8cc1.c16cc(C)c(C)s1.C37=O.C46=O.CN3.C58.N45 |
COc1ccc(CCC2CCN(C(=O)c3ccc(=O)[nH]c3)CC2)cc1 | 991651 | [C][O][C][=C][C][=C][Branch2][Ring1][N][C][C][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][NH1][C][=Ring1][#Branch1][C][C][Ring1][#C][C][=C][Ring2][Ring1][#Branch1] | c15ccc8cc1.C17CCN4CC1.c16ccc(=O)[nH]c1.C8C7.C46=O.CO5 |
COc1cccc(N2CCN(C(=O)CC3CC4CCC3C4)CC2)c1 | 123304 | [C][O][C][=C][C][=C][C][Branch2][Ring1][O][N][C][C][N][Branch1][P][C][=Branch1][C][=O][C][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][Branch1][C][C][Ring1][S][=C][Ring2][Ring1][=Branch1] | c16cccc7c1.N17CCN5CC1.C18CC2CCC1C2.C5(=O)C8.CO6 |
CCc1nnsc1C(=O)N(C)Cc1nnc2n1CCC2 | 650399 | [C][C][C][N][=N][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Branch1] | c17nnc2n1CCC2.c16nnsc15.C35=O.N34C.CC6.C47 |
CC(NS(=O)(=O)c1ccccc1Cl)c1cccnc1 | 151215 | [C][C][Branch2][Ring1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][C][=C][N][=C][Ring1][=Branch1] | S3(=O)(=O)c1ccccc1Cl.c14cccnc1.CC24.N23 |
COc1cccc(CNCCc2ccc(O)cc2)n1 | 1262999 | [C][O][C][=C][C][=C][C][Branch1][S][C][N][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=N][Ring1][P] | c13cccc6n1.c17ccc(O)cc1.C5C7.CO3.C46.N45 |
N#Cc1ccc(F)c(COC(=O)C2CCCN(C(N)=O)C2)c1 | 1535841 | [N][#C][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C][C][C][C][N][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][=Branch2][=C][Ring2][Ring1][Ring2] | N#Cc1ccc(F)c7c1.C16CCCN4C1.C36=O.C4(N)=O.C57.O35 |
Cn1cc(C(C)(C)NC(=O)c2ccc(OCC(F)(F)F)nc2)cn1 | 1020642 | [C][N][C][=C][Branch2][Ring1][P][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][N][=C][Ring1][N][C][=N][Ring2][Ring1][#Branch1] | c17ccc5nc1.Cn1cc8cn1.C4C(F)(F)F.C68(C)C.C37=O.N36.O45 |
CN1CC(C(=O)NCCc2ccc3c(c2)OCCO3)CC1=O | 617707 | [C][N][C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][C][Ring2][Ring1][Ring2][=O] | c17ccc2c(c1)OCCO2.CN1CC6CC1=O.C46=O.C5C7.N45 |
CCOc1ccc2cc(C(=O)NC3(C)CCC3)[nH]c2c1 | 1320799 | [C][C][O][C][=C][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][Ring1][Branch1][NH1][C][Ring1][=N][=C][Ring1][P] | c16ccc2cc8[nH]c2c1.C17(C)CCC1.C48=O.CC5.O56.N47 |
COc1ccc(OC)c(NC(=O)C2CCN(S(C)(=O)=O)CC2)c1 | 64413 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2][=C][Ring2][Ring1][Branch1] | c14ccc5c7c1.C18CCN6CC1.S6(C)(=O)=O.C38=O.CO4.O5C.N37 |
O=C(c1ccco1)N1CC2CC(C1)CN(C(=O)C1CCOC1)C2 | 1496613 | [O][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][N][Branch1][N][C][=Branch1][C][=O][C][C][C][O][C][Ring1][Branch1][C][Ring1][=C] | N13CC2CC(C1)CN4C2.c15ccco1.C16CCOC1.O=C35.C46=O |
CN(C)C(=O)C1CNCc2cc(C(C)(C)C)ccc21 | 1256369 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][N][C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch2][Ring1][=C] | C3(=O)C1CNCc2cc4ccc21.C4(C)(C)C.CN3C |
Cc1cc(C)c(CNC(=O)Cn2ccc(=O)n(C)c2=O)c(C)c1 | 1831493 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][N][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][Branch2][=O][C][Branch1][C][C][=C][Ring2][Ring1][=Branch1] | Cc1cc(C)c6c(C)c1.n15ccc(=O)n(C)c1=O.C3(=O)C5.C46.N34 |
COc1ccc(-c2sc(C)nc2C)cc1Cl | 1508475 | [C][O][C][=C][C][=C][Branch1][N][C][S][C][Branch1][C][C][=N][C][=Ring1][=Branch1][C][C][=C][Ring1][=N][Cl] | c13ccc4cc1Cl.c14sc(C)nc1C.CO3 |
COCCNc1ncnc(N2CCc3ccccc3C2)c1N | 1644798 | [C][O][C][C][N][C][=N][C][=N][C][Branch1][#C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=C][Ring1][S][N] | N17CCc2ccccc2C1.c16ncnc7c1N.C4C5.CO4.N56 |
CSc1nc2nc(C)c(CC(=O)Nc3cccc(C)n3)c(C)n2n1 | 377417 | [C][S][C][N][=C][N][=C][Branch1][C][C][C][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1][=C][Branch1][C][C][N][Ring2][Ring1][Ring1][N][=Ring2][Ring1][=Branch1] | c17nc2nc(C)c6c(C)n2n1.c15cccc(C)n1.C6C4=O.CS7.N45 |
CN(c1ccc(C(=O)Nc2cccnc2)cc1)S(C)(=O)=O | 32142 | [C][N][Branch2][Ring1][Branch2][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][#C][S][Branch1][C][C][=Branch1][C][=O][=O] | c15ccc7cc1.c16cccnc1.S4(C)(=O)=O.CN45.C37=O.N36 |
CC(C(=O)NCCc1cccs1)N(C)CCC#N | 1201433 | [C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][S][Ring1][Branch1][N][Branch1][C][C][C][C][C][#N] | CC3C2=O.c16cccs1.C5CC#N.C4C6.N35C.N24 |
CCN(CC1COc2ccccc2O1)C(=O)NC1CCC(O)CC1 | 579306 | [C][C][N][Branch1][S][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1] | C18COc2ccccc2O1.C17CCC(O)CC1.N356.C34=O.CC5.C68.N47 |
COc1cn(-c2cccc(C(F)(F)F)c2)nc1C(=O)NC(C)C | 441287 | [C][O][C][=C][N][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][N][=C][Ring1][#C][C][=Branch1][C][=O][N][C][Branch1][C][C][C] | c14cn8nc16.c18cccc7c1.C7(F)(F)F.C36=O.C5(C)C.CO4.N35 |
CCn1nc(C)cc1C(=O)N1CC2OCC(Cc3nc(C)no3)C2C1 | 1513707 | [C][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][O][C][C][Branch1][N][C][C][=N][C][Branch1][C][C][=N][O][Ring1][=Branch1][C][Ring1][N][C][Ring1][#C] | N14CC2OCC8C2C1.n16nc(C)cc15.c17nc(C)no1.C45=O.CC6.C78 |
Cc1cnc(NC(=O)Cn2c(=O)[nH]c3ccccc3c2=O)s1 | 412096 | [C][C][=C][N][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O][S][Ring2][Ring1][Branch1] | n16c(=O)[nH]c2ccccc2c1=O.Cc1cnc5s1.C4(=O)C6.N45 |
O=C(CCC(=O)c1ccc(F)c(F)c1)NCC(F)(F)F | 1294632 | [O][=C][Branch2][Ring1][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][N][C][C][Branch1][C][F][Branch1][C][F][F] | c14ccc(F)c(F)c1.O=C2CCC4=O.C3C(F)(F)F.N23 |
Cc1cc(Cn2ccnc2-c2cnc(-c3ccccc3C)nc2)on1 | 978783 | [C][C][C][=C][Branch2][Ring1][N][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][=C][Ring1][=N][O][N][=Ring2][Ring1][Branch2] | c16cnc7nc1.c17ccccc1C.Cc1cc5on1.n14ccnc16.C45 |
COC(=O)CCNC(=O)c1ccc(-n2ccnn2)cc1 | 1342908 | [C][O][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=N][Ring1][Branch1][C][=C][Ring1][O] | c16ccc7cc1.C3(=O)CC5.n17ccnn1.C46=O.CO3.N45 |
COC(=O)CC(c1ccc(O)cc1)c1c(O)n[nH]c1C | 1228543 | [C][O][C][=Branch1][C][=O][C][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][Branch1][C][O][=N][NH1][C][=Ring1][=Branch1][C] | c13ccc(O)cc1.c14c(O)n[nH]c1C.C2(=O)CC34.CO2 |
Cc1ccc(CC(=O)NCc2ccc(OCC(C)C)cc2)cn1 | 764715 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][Branch2][O][C][C][Branch1][C][C][C][C][=C][Ring1][O][C][=N][Ring2][Ring1][=Branch1] | Cc1ccc7cn1.c18ccc5cc1.C7C3=O.C4C(C)C.N36.C68.O45 |
Nc1c(-c2cccnc2)noc1C(=O)Nc1nccs1 | 1140935 | [N][C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][O][C][=Ring1][O][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1] | Nc1c6noc15.c16cccnc1.c14nccs1.C35=O.N34 |
Cc1cc(C(=O)Nc2ccc(F)cc2F)c(C)n1Cc1ccco1 | 382997 | [C][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][=C][Branch1][C][C][N][Ring1][P][C][C][=C][C][=C][O][Ring1][Branch1] | Cc1cc5c(C)n16.c14ccc(F)cc1F.c17ccco1.C35=O.N34.C67 |
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