SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CCNC(=O)C1CCCN(CC(=O)c2[nH]c(C)c(C(C)=O)c2C)C1 | 1847145 | [C][C][N][C][=Branch1][C][=O][C][C][C][C][N][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][C][NH1][C][Branch1][C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=Ring1][=Branch2][C][C][Ring2][Ring1][Ring1] | c16[nH]c(C)c8c1C.C17CCCN5C1.C5C6=O.C37=O.C8(C)=O.CC4.N34 |
COc1cc(C)ccc1OCC(=O)Nc1ccncc1 | 828421 | [C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][N][C][=C][C][=N][C][=C][Ring1][=Branch1] | c14cc(C)ccc15.c16ccncc1.C3C2=O.CO4.O35.N26 |
CCCC(C)NC(=O)COC(=O)c1nccnc1N | 79266 | [C][C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=N][C][=C][N][=C][Ring1][=Branch1][N] | c16nccnc1N.CCCC5C.C3(=O)C4.C26=O.N35.O24 |
Cc1sc(=O)n(CC(=O)Nc2ccccc2-n2cnnn2)c1C | 782839 | [C][C][S][C][=Branch1][C][=O][N][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][N][=N][Ring1][Branch1][C][=Ring2][Ring1][Branch1][C] | Cc1sc(=O)n5c1C.c14ccccc16.n16cnnn1.C5C3=O.N34 |
COC(=O)c1cc(CSc2nc(-c3cccs3)n[nH]2)oc1C | 169984 | [C][O][C][=Branch1][C][=O][C][C][=C][Branch2][Ring1][Ring1][C][S][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][NH1][Ring1][#Branch2][O][C][=Ring1][P][C] | c16cc7oc1C.c18nc9n[nH]1.c19cccs1.C46=O.CO4.C57.S58 |
Cc1cccc(NC(=O)CN(C)Cc2cnc(C3CC3)s2)n1 | 1436219 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][C][=C][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][S][Ring1][Branch2][=N][Ring2][Ring1][Branch1] | Cc1cccc7n1.c18cnc9s1.C4(=O)C5.N56C.C19CC1.N47.C68 |
COc1ccc(OC)c(C(O)CNc2ncccn2)c1 | 1857671 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][#C][C][Branch1][C][O][C][N][C][=N][C][=C][C][=N][Ring1][=Branch1][=C][Ring2][Ring1][C] | c13ccc4c7c1.c16ncccn1.C7(O)C5.CO3.O4C.N56 |
Cc1nn(C)c(C)c1C(C)NS(=O)(=O)c1cccnc1 | 686432 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1] | S3(=O)(=O)c1cccnc1.Cc1nn(C)c(C)c14.C24C.N23 |
CC(=O)N(C)CC(=O)Nc1ccc(C)c2cn[nH]c12 | 696279 | [C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][C][=N][NH1][C][Ring1][#Branch2][=Ring1][Branch1] | c16ccc(C)c2cn[nH]c12.C5C4=O.CC3=O.N35C.N46 |
CC1COCC(C)N1C(=O)c1ccc(-c2cscn2)cc1 | 1299416 | [C][C][C][O][C][C][Branch1][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][C][=C][S][C][=N][Ring1][Branch1][C][=C][Ring1][O] | CC1COCC(C)N13.c14ccc5cc1.c15cscn1.C34=O |
c1ccc2nc(NCCOc3ccc4c(c3)OCO4)cnc2c1 | 1840389 | [C][=C][C][=C][N][=C][Branch2][Ring1][Ring2][N][C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=N][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1] | c1ccc2nc8cnc2c1.c16ccc2c(c1)OCO2.C7C5.N78.O56 |
O=C(NCCC(O)c1cccs1)c1c(F)cccc1F | 1145506 | [O][=C][Branch1][#C][N][C][C][C][Branch1][C][O][C][=C][C][=C][S][Ring1][Branch1][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F] | c14c(F)cccc1F.C3CC5O.c15cccs1.O=C24.N23 |
COc1ccc(NC(=O)N(C)Cc2ccc(C#N)cc2)c(OC)c1 | 583118 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=Branch1] | c15ccc8c6c1.c19ccc(C#N)cc1.C34=O.N47C.CO5.N38.C79.O6C |
C=CCc1ccc(OCC(=O)NC2CC2)c(OC)c1 | 710358 | [C][=C][C][C][=C][C][=C][Branch1][=N][O][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][Branch1][Ring1][O][C][=C][Ring1][S] | c18ccc5c6c1.C4C3=O.C=CC8.C17CC1.O45.N37.O6C |
CC(C)(CNC(=O)c1ccc(-n2ccnn2)cc1)c1ccc(F)cc1 | 1348796 | [C][C][Branch1][C][C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=N][Ring1][Branch1][C][=C][Ring1][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c15ccc7cc1.c16ccc(F)cc1.CC6(C)C4.n17ccnn1.C35=O.N34 |
O=C1CCN(C(=O)c2cc(Br)ccc2F)CC1 | 307318 | [O][=C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][F][C][C][Ring1][S] | c14cc(Br)ccc1F.O=C1CCN3CC1.C34=O |
COc1ccc(N(C)C(=O)CSc2nc3ccccc3o2)cn1 | 807555 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][N][Branch1][C][C][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][=N][Ring2][Ring1][Branch1] | c18nc2ccccc2o1.c15ccc7cn1.C4(=O)C6.N47C.CO5.S68 |
C=CCNC(=O)CCCC(=O)c1cc(F)ccc1F | 1662934 | [C][=C][C][N][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F] | C2(=O)CCCC4=O.c14cc(F)ccc1F.C=CC3.N23 |
COC(=O)Nc1ccc(OC(=O)Cc2ccccc2Cl)cc1 | 728903 | [C][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][S][O][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][Ring1][P] | c17ccc6cc1.c18ccccc1Cl.C4(=O)C8.C35=O.CO3.N57.O46 |
COc1cc2ncn(-c3ccc(C#N)cn3)c2cc1OC | 1100798 | [C][O][C][=C][C][N][=C][N][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2][C][=Ring1][=N][C][=C][Ring1][P][O][C] | c14cc2ncn6c2cc15.c16ccc(C#N)cn1.CO4.O5C |
CCS(=O)(=O)c1ccc(NC(=O)NCc2cccc(C)c2)cc1 | 588085 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][C] | CCS(=O)(=O)c1ccc6cc1.c17cccc(C)c1.C34=O.N36.N45.C57 |
COc1ccc(S(=O)(=O)Nc2cc(C(N)=O)cc(F)c2C)cc1 | 761488 | [C][O][C][=C][C][=C][Branch2][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][C][Branch1][C][F][=C][Ring1][#Branch2][C][C][=C][Ring2][Ring1][Branch1] | c13ccc(S4(=O)=O)cc1.c15cc6cc(F)c1C.C6(N)=O.CO3.N45 |
CCCCNC(=O)Cn1cccc1-c1nc(-c2ccc(F)cc2)no1 | 785433 | [C][C][C][C][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][Ring1][Branch1][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][O][Ring1][N] | c17ccc(F)cc1.n15cccc16.c16nc7no1.CCCC4.C3(=O)C5.N34 |
OCCNc1cc(-c2cnc3ccccc3c2)c2cc[nH]c2n1 | 979327 | [O][C][C][N][C][=C][C][Branch1][#C][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][=C][C][=C][NH1][C][Ring1][Branch1][=N][Ring2][Ring1][Ring1] | c15cc6c2cc[nH]c2n1.c16cnc2ccccc2c1.OCC4.N45 |
O=C(N=c1[nH]nc2ccccn12)c1cc(=O)c2ccccc2o1 | 1203098 | [O][=C][Branch1][#C][N][=C][NH1][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O] | O=C3N=c1[nH]nc2ccccn12.c13cc(=O)c2ccccc2o1 |
Cn1cnnc1C1CCCN(Cc2cccc(OCCCC#N)c2)C1 | 1412657 | [C][N][C][=N][N][=C][Ring1][Branch1][C][C][C][C][N][Branch2][Ring1][C][C][C][=C][C][=C][C][Branch1][#Branch1][O][C][C][C][C][#N][=C][Ring1][N][C][Ring2][Ring1][Ring1] | C17CCCN5C1.c16cccc4c1.Cn1cnnc17.C3CCC#N.C56.O34 |
COC(=O)c1ccc(C(=O)Nc2ccccc2-c2ccccc2)nc1 | 1694181 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring2][Ring1][Branch1] | c17ccc6nc1.c15ccccc18.c18ccccc1.C37=O.C46=O.CO3.N45 |
COc1cccc(-c2nn(CC(N)=O)c3c2CNCC3)c1 | 1257165 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][=N][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][C][N][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1] | c16nn5c2c1CNCC2.c14cccc6c1.C5C(N)=O.CO4 |
Cc1cc(=O)[nH]c(-n2nc(C3CC3)cc2NC(=O)c2cccs2)n1 | 222175 | [C][C][=C][C][=Branch1][C][=O][NH1][C][Branch2][Ring1][O][N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][=N][Ring2][Ring1][#Branch1] | Cc1cc(=O)[nH]c7n1.n17nc8cc15.c16cccs1.C18CC1.C46=O.N45 |
CCSc1nnc(NC(=O)C(CC)Oc2ccccc2)s1 | 1763107 | [C][C][S][C][=N][N][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][C] | c18nnc7s1.C3(=O)C4CC.c15ccccc1.CC6.S68.N37.O45 |
Cc1cc(C(=O)Nc2cccc(C(=O)N3CCCC3)c2C)no1 | 815669 | [C][C][=C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][Ring1][=N][C][=N][O][Ring2][Ring1][=Branch1] | c16cccc8c1C.Cc1cc7no1.N15CCCC1.C47=O.C58=O.N46 |
Cc1ccc(C(=O)CCC(=O)NC(C)c2nc3ccccc3[nH]2)s1 | 1810177 | [C][C][=C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][S][Ring2][Ring1][#Branch1] | c17nc2ccccc2[nH]1.C6(=O)CCC4=O.Cc1ccc6s1.C57C.N45 |
Cc1nn(CCC(=O)NCC(C)C)c2ccccc12 | 781489 | [C][C][=N][N][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring2][Ring1][C][Ring1][=Branch1] | Cc1nn5c2ccccc12.C5CC3=O.C4C(C)C.N34 |
CCCC(=O)Nc1nnc(CCc2ccccc2)s1 | 20959 | [C][C][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=N] | c14nnc5s1.c16ccccc1.CCCC3=O.C5C6.N34 |
O=C(CC1C(=O)NCCN1Cc1ccccc1)NC1(CO)CCCC1 | 1007673 | [O][=C][Branch2][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][Ring1][#Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][Ring1][C][O][C][C][C][C][Ring1][#Branch1] | C15C(=O)NCCN13.c17ccccc1.C146CCCC1.O=C2C5.C37.N24.C6O |
COCCCC(=O)N(C)c1cc(Cl)ccc1OC | 1072270 | [C][O][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C] | c15cc(Cl)ccc14.C3CCC2=O.N25C.CO3.O4C |
COc1ccc(NC(=O)Nc2cc(C)nn2-c2ccc(F)cc2)cc1 | 398560 | [C][O][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][#Branch1] | c15ccc7cc1.c16cc(C)nn18.c18ccc(F)cc1.C34=O.CO5.N37.N46 |
O=C(Nc1ncnc2c1CCC2)c1nc2ccccc2o1 | 1781497 | [O][=C][Branch1][#C][N][C][=N][C][=N][C][=C][Ring1][=Branch1][C][C][C][Ring1][Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] | c14ncnc2c1CCC2.c15nc2ccccc2o1.O=C35.N34 |
COc1ccc(C(=O)NC2CCN(c3ccccc3)CC2)c(F)c1 | 1539286 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][Branch1][C][F][=C][Ring2][Ring1][=Branch1] | c15ccc8c(F)c1.C17CCN6CC1.c16ccccc1.C48=O.CO5.N47 |
Cc1cc(NC(=O)c2cccc3ccccc23)n(C)n1 | 254443 | [C][C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][Branch1][C][C][N][=Ring2][Ring1][Ring1] | c16cccc2ccccc12.Cc1cc5n(C)n1.C46=O.N45 |
O=C(Cn1ccnc1)NCc1ccccc1OC(F)(F)F | 1629785 | [O][=C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][Branch1][C][F][F] | c16ccccc13.n15ccnc1.O3C(F)(F)F.O=C2C5.N24.C46 |
Cc1cc(C)n(CC(=O)Nc2ccc(F)cc2N)c(=O)n1 | 353085 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][=Ring2][Ring1][Ring2] | Cc1cc(C)n5c(=O)n1.c14ccc(F)cc1N.C5C3=O.N34 |
CC(=O)c1ccn(S(=O)(=O)c2ccc3c(c2)OCO3)c1 | 1121074 | [C][C][=Branch1][C][=O][C][C][=C][N][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=Ring1][P] | c14ccn(S(=O)(=O)c2ccc3c(c2)OCO3)c1.CC4=O |
Cc1ccccc1Oc1ncccc1CNCc1cccnc1 | 757980 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1] | Cc1ccccc13.c12ncccc16.c17cccnc1.O23.C46.N45.C57 |
COc1ccc(NC(=O)CC(C)C)cc1NC(C)=O | 1628676 | [C][O][C][=C][C][=C][Branch1][N][N][C][=Branch1][C][=O][C][C][Branch1][C][C][C][C][=C][Ring1][=N][N][C][Branch1][C][C][=O] | c14ccc5cc16.C2(=O)CC(C)C.C3(C)=O.CO4.N25.N36 |
COc1ccc(C(=O)N2CCCc3cc(S(C)(=O)=O)ccc32)cc1 | 1889115 | [C][O][C][=C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][C][C][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][=C][Ring1][#Branch2][Ring1][=C][C][=C][Ring2][Ring1][=Branch1] | N14CCCc2cc(S(C)(=O)=O)ccc21.c15ccc6cc1.C46=O.CO5 |
Fc1cccc2[nH]c(CN3CCOC4CCCCC43)nc12 | 1153931 | [F][C][=C][C][=C][C][NH1][C][Branch1][S][C][N][C][C][O][C][C][C][C][C][C][Ring1][=Branch1][Ring1][#Branch2][=N][C][Ring2][Ring1][Ring2][=Ring1][S] | Fc1cccc2[nH]c6nc12.N15CCOC2CCCCC21.C56 |
Cc1ccc(N2CCC(C(=O)NC(C)C)C2=O)cc1C | 659793 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][C][C][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][Ring1][O][=O][C][=C][Ring2][Ring1][C][C] | Cc1ccc6cc1C.N16CCC5C1=O.C35=O.C4(C)C.N34 |
CCCN(C)C(=O)NCCc1ccc2c(c1)CCO2 | 1697690 | [C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][Ring1][=Branch1] | c17ccc2c(c1)CCO2.CCC5.N35C.C34=O.C6C7.N46 |
CC(C)NC(=O)Nc1ccc(C(=O)N(C)CC2CCCO2)cc1 | 1136099 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][C][O][Ring1][Branch1][C][=C][Ring1][S] | c18ccc9cc1.C1%10CCCO1.CC6C.C34=O.C59=O.N57C.N36.N48.C7%10 |
C=CCN(CC=C)C(=O)c1ccc(NC(=O)C2CCOCC2)cc1 | 895893 | [C][=C][C][N][Branch1][Ring2][C][C][=C][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] | c19ccc7cc1.C18CCOCC1.C=CC5.N356.C6C=C.C39=O.C48=O.N47 |
Cc1cc(C(=O)N2CCN(CC(C)O)CC2)c2c(C)n[nH]c2n1 | 1880248 | [C][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch1][C][C][Branch1][C][C][O][C][C][Ring1][#Branch2][=C][C][Branch1][C][C][=N][NH1][C][Ring1][=Branch1][=N][Ring2][Ring1][=Branch1] | Cc1cc5c2c(C)n[nH]c2n1.N13CCN4CC1.C4C(C)O.C35=O |
O=C(Nc1cccc(-c2cnco2)c1)c1cc2ccccc2oc1=O | 644764 | [O][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][C][Branch1][Branch2][C][=C][N][=C][O][Ring1][Branch1][=C][Ring1][O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2][=O] | c15cc2ccccc2oc1=O.c14cccc6c1.c16cnco1.O=C35.N34 |
Cn1nc(-c2nc(-c3cccc(Cl)c3)no2)ccc1=O | 858514 | [C][N][N][=C][Branch2][Ring1][Branch1][C][=N][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][O][Ring1][N][C][=C][C][Ring2][Ring1][C][=O] | Cn1nc4ccc1=O.c15cccc(Cl)c1.c14nc5no1 |
COc1ccc(-c2nc(C)nc(C)c2N)cc1NC(C)=O | 1582601 | [C][O][C][=C][C][=C][Branch1][S][C][=N][C][Branch1][C][C][=N][C][Branch1][C][C][=C][Ring1][Branch2][N][C][=C][Ring1][#C][N][C][Branch1][C][C][=O] | c16nc(C)nc(C)c1N.c14ccc6cc15.C3(C)=O.CO4.N35 |
CC(C)(C)OC(=O)Nc1cccc2c1CCNC2C(F)(F)F | 780582 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F] | c16cccc2c1CCNC2C(F)(F)F.CC5(C)C.C34=O.O35.N46 |
CCc1nnc(SCC(=O)N2CCn3c(C(N)=O)cnc3C2)o1 | 919085 | [C][C][C][=N][N][=C][Branch2][Ring1][O][S][C][C][=Branch1][C][=O][N][C][C][N][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][N][=C][Ring1][Branch2][C][Ring1][N][O][Ring2][Ring1][Branch1] | N14CCn2c6cnc2C1.c17nnc8o1.C5C4=O.C6(N)=O.CC7.S58 |
Cc1cc(NC(=O)c2ccc(Br)cc2F)ccn1 | 203371 | [C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][F][=C][C][=N][Ring1][P] | c15ccc(Br)cc1F.Cc1cc4ccn1.C35=O.N34 |
Cc1occc1-c1nnc(CCC(=O)NCc2cccnc2)o1 | 540144 | [C][C][O][C][=C][C][=Ring1][Branch1][C][=N][N][=C][Branch1][P][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][O][Ring1][P] | Cc1occc17.c17nnc5o1.c16cccnc1.C5CC3=O.N34.C46 |
NC(=O)c1ccc(NC(=O)Cc2cccs2)cc1 | 1584739 | [N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring1][#C] | c15ccc4cc1.c16cccs1.C3(=O)C6.NC5=O.N34 |
CCOC(=O)N(C)c1ccc(NC(=O)C(C)n2cncn2)cc1 | 746618 | [C][C][O][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring1][S] | c17ccc8cc1.C5(=O)C9C.n19cncn1.C34=O.N47C.CC6.O36.N58 |
CCN(CC(=O)N1CCNC(=O)C1)Cc1ccc(C#N)cc1F | 988163 | [C][C][N][Branch1][P][C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][F] | c16ccc(C#N)cc1F.N12CCNC(=O)C1.C4C2=O.N345.CC3.C56 |
CCn1c(=O)[nH]c(=O)c2cnc(-c3ccc(OC)cc3)nc21 | 347642 | [C][C][N][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][C][=C][N][=C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][N][=C][Ring1][=C][Ring2][Ring1][Ring2] | n15c(=O)[nH]c(=O)c2cnc6nc21.c16ccc4cc1.CC5.O4C |
CCOC(=O)CN(C)C(=O)c1ccc(N)cc1Cl | 702412 | [C][C][O][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][Cl] | c16ccc(N)cc1Cl.C2(=O)C5.N35C.C36=O.CC4.O24 |
O=C(Nc1nnc(-c2ccco2)s1)c1cccc(C(F)(F)F)c1 | 235420 | [O][=C][Branch2][Ring1][C][N][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][S][Ring1][#Branch2][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2] | c15cccc6c1.c14nnc7s1.c17ccco1.C6(F)(F)F.O=C35.N34 |
N#CC(C(=O)Cn1cnc2c(oc3ccccc32)c1=O)c1ccccn1 | 692836 | [N][#C][C][Branch2][Ring1][N][C][=Branch1][C][=O][C][N][C][=N][C][=C][Branch1][N][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][Ring1][=N][=O][C][=C][C][=C][C][=N][Ring1][=Branch1] | n14cnc2c(oc3ccccc32)c1=O.N#CC5C(=O)C4.c15ccccn1 |
COc1cccc(NS(=O)(=O)c2ccc(S(N)(=O)=O)cc2)c1 | 1602326 | [C][O][C][=C][C][=C][C][Branch2][Ring1][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][=C][Ring2][Ring1][Ring2] | S4(=O)(=O)c1ccc(S(N)(=O)=O)cc1.c13cccc5c1.CO3.N45 |
COC1(CNC(=O)CCn2cnc3ccccc32)CCC1 | 1755998 | [C][O][C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][C][C][Ring2][Ring1][Ring1] | n17cnc2ccccc21.C158CCC1.C4(=O)CC7.CO5.C68.N46 |
CC(C)=CCN1CCc2ccc(S(N)(=O)=O)cc21 | 1042203 | [C][C][Branch1][C][C][=C][C][N][C][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][Ring1][=N] | N13CCc2ccc(S(N)(=O)=O)cc21.CC=4C.C=4C3 |
NC(=O)CCSc1nnc(-c2cccs2)n1-c1ccccc1 | 148895 | [N][C][=Branch1][C][=O][C][C][S][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15nnc6n14.c14ccccc1.NC(=O)CC3.c16cccs1.S35 |
Cn1cc(C(N)=O)cc1C(=O)OCCNc1cccnn1 | 1316242 | [C][N][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][Branch2][C][=Branch1][C][=O][O][C][C][N][C][=C][C][=C][N][=N][Ring1][=Branch1] | Cn1cc7cc16.c15cccnn1.C7(N)=O.C26=O.C3C4.O23.N45 |
COc1ccc(OCCSc2nc(N)c(C#N)cc2C#N)cc1 | 1189318 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][O][C][C][S][C][=N][C][Branch1][C][N][=C][Branch1][Ring1][C][#N][C][=C][Ring1][=Branch2][C][#N][C][=C][Ring2][Ring1][Branch1] | c17nc(N)c(C#N)cc1C#N.c14ccc5cc1.C3C6.CO4.O35.S67 |
CCc1ncc2c(n1)CN(C(=O)c1ccc(C)n(CC)c1=O)C2 | 921418 | [C][C][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][N][Branch1][Ring1][C][C][C][Ring1][=Branch2][=O][C][Ring2][Ring1][C] | c16ncc2c(n1)CN3C2.c14ccc(C)n5c1=O.C34=O.CC6.C5C |
Cc1cc(NC(=O)C2CCCN(C(=O)Nc3ccccc3)C2)n(C)n1 | 767664 | [C][C][C][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][N][Branch1][C][C][N][=Ring2][Ring1][Branch2] | Cc1cc7n(C)n1.C19CCCN5C1.c18ccccc1.C49=O.C56=O.N47.N68 |
CC(O)(CNC(=O)C1CCOc2ccccc21)c1ccc(F)cc1 | 1320029 | [C][C][Branch1][C][O][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | C3(=O)C1CCOc2ccccc21.c15ccc(F)cc1.CC5(O)C4.N34 |
CCC1CCCC(NC(=O)Nc2ccc3c(c2)NC(=O)CS3)C1 | 1164053 | [C][C][C][C][C][C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][Ring1][Branch2][C][Ring2][Ring1][Branch1] | c16ccc2c(c1)NC(=O)CS2.C18CCCC7C1.C45=O.CC8.N47.N56 |
Cc1nc(C)n(CC2CCCN(c3ncnc4c3cnn4C)C2)n1 | 1016891 | [C][C][N][=C][Branch1][C][C][N][Branch2][Ring1][#Branch2][C][C][C][C][C][N][Branch1][#C][C][=N][C][=N][C][=C][Ring1][=Branch1][C][=N][N][Ring1][Branch1][C][C][Ring1][S][N][=Ring2][Ring1][#Branch1] | c15ncnc2c1cnn2C.Cc1nc(C)n6n1.C17CCCN5C1.C67 |
Brc1ccc2c(c1)N(Cc1ccncc1)CCN2 | 1136202 | [Br][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][N][Ring1][=C] | Brc1ccc2c(c1)N3CCN2.c14ccncc1.C34 |
Cc1nnc2sc(-c3cccc(NC(=O)C(C)(C)C)c3)nn12 | 91960 | [C][C][=N][N][=C][S][C][Branch2][Ring1][Branch2][C][=C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][=N][=N][N][Ring2][Ring1][Branch1][Ring2][Ring1][C] | Cc1nnc2sc6nn12.c16cccc5c1.C4(=O)C(C)(C)C.N45 |
O=C(NCc1ccc(F)cc1)c1ccc(O)c(Cl)c1 | 175582 | [O][=C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Ring1][Branch2] | c14ccc(O)c(Cl)c1.c15ccc(F)cc1.O=C24.N23.C35 |
O=C(C1NCCc2ccccc21)N1CCN2C(=O)NCC2C1 | 1925236 | [O][=C][Branch1][#C][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][N][C][C][N][C][=Branch1][C][=O][N][C][C][Ring1][=Branch1][C][Ring1][#Branch2] | O=C3C1NCCc2ccccc21.N13CCN2C(=O)NCC2C1 |
CCN(C(=O)COc1cccc(-n2cnnn2)c1)C1CCCCC1 | 802038 | [C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][=C][Ring1][O][C][C][C][C][C][C][Ring1][=Branch1] | c15cccc8c1.C17CCCCC1.n18cnnn1.C3(=O)C4.N367.CC6.O45 |
O=C(NCc1ccsc1)NCc1cc(F)ccc1Br | 675435 | [O][=C][Branch1][#Branch2][N][C][C][C][=C][S][C][=Ring1][Branch1][N][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Br] | c17cc(F)ccc1Br.c16ccsc1.O=C23.N24.C46.N35.C57 |
CCNC(=O)Cc1c(C)nc(-c2ccccn2)[nH]c1=O | 658017 | [C][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][NH1][C][Ring1][=N][=O] | c15c(C)nc6[nH]c1=O.c16ccccn1.C3(=O)C5.CC4.N34 |
CSc1ccc(CN2C(=O)OCC2C(=O)NCCC(N)=O)cc1 | 1515876 | [C][S][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][C][N][=O][C][=C][Ring2][Ring1][Branch1] | c18ccc7cc1.N16C(=O)OCC15.C4CC(N)=O.C35=O.CS8.C67.N34 |
O=C(Nc1ccc(F)cc1Br)c1scnc1C1CC1 | 1349313 | [O][=C][Branch1][=C][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Br][C][S][C][=N][C][=Ring1][Branch1][C][C][C][Ring1][Ring1] | c13ccc(F)cc1Br.c14scnc15.O=C24.C15CC1.N23 |
CCc1nc(CN2CCN(C(=O)NC3CC3)CC2)cs1 | 1834002 | [C][C][C][=N][C][Branch2][Ring1][=Branch1][C][N][C][C][N][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][C][Ring1][N][=C][S][Ring2][Ring1][C] | N16CCN4CC1.c18nc9cs1.C45=O.C17CC1.CC8.C69.N57 |
COc1ccc(F)cc1NC(=O)C1(C#N)CCCCC1 | 1920498 | [C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][C][C][C][C][C][Ring1][Branch2] | c13ccc(F)cc14.C15(C#N)CCCCC1.C25=O.CO3.N24 |
COC(=O)c1cn(C(=O)c2ccco2)c2ccccc12 | 4783 | [C][O][C][=Branch1][C][=O][C][=C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1] | c15cn(C4=O)c2ccccc12.c14ccco1.C35=O.CO3 |
COCC(C)NC(=O)C(C)NC(=O)c1ccc(Cl)cc1 | 961514 | [C][O][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c17ccc(Cl)cc1.C2(=O)C6C.C4C5C.C37=O.CO4.N25.N36 |
COc1cccc(-c2nn(-c3ncccc3C(F)(F)F)c(=O)o2)c1 | 4076 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=N][C][=N][N][Branch1][P][C][=N][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][O][Ring1][S][=C][Ring2][Ring1][=Branch1] | c14cccc7c1.c17nn6c(=O)o1.c16ncccc15.C5(F)(F)F.CO4 |
Cc1nn(-c2ccc(F)cc2)c(C)c1CC(=O)NC(C)CO | 1563925 | [C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][C][C][=C][Ring1][=N][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][O] | Cc1nn6c(C)c15.c16ccc(F)cc1.C5C3=O.C4(C)CO.N34 |
COc1ccc(Cc2c(C)nc(NCc3cc[nH]n3)nc2C)cc1 | 1451411 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][C][=C][Branch1][C][C][N][=C][Branch1][#Branch2][N][C][C][C][=C][NH1][N][=Ring1][Branch1][N][=C][Ring1][=C][C][C][=C][Ring2][Ring1][=Branch1] | c19c(C)nc6nc1C.c14ccc8cc1.c17cc[nH]n1.CO4.C89.N56.C57 |
CC(C)CNC(=O)CNc1ccc(Br)cc1 | 323018 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | c15ccc(Br)cc1.CC(C)C3.C2(=O)C4.N23.N45 |
COC(=O)C(C)CN(C)C(=O)c1snnc1C | 574928 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][S][N][=N][C][=Ring1][Branch1][C] | C2(=O)C(C)C4.c15snnc1C.N34C.C35=O.CO2 |
COc1ccc(CCN(C)C(=O)c2cc(Cl)c[nH]2)cc1OC | 412680 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][NH1][Ring1][=Branch1][C][=C][Ring2][Ring1][C][O][C] | c14ccc8cc15.c17cc(Cl)c[nH]1.C8C6.N36C.C37=O.CO4.O5C |
Cc1cccc(OCC(=O)Nc2cnn(CCc3ccccc3)c2)c1 | 1013048 | [C][C][=C][C][=C][C][Branch2][Ring1][O][O][C][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=N][=C][Ring2][Ring1][Branch2] | Cc1cccc6c1.c17cnn8c1.c19ccccc1.C5C4=O.C8C9.O56.N47 |
O=C1CN(C(=O)Nc2ccc(C(=O)NC3CCCC3)cc2)CCN1 | 945799 | [O][=C][C][N][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=C][C][C][N][Ring2][Ring1][#Branch1] | O=C1CN4CCN1.c17ccc9cc1.C18CCCC1.C45=O.C69=O.N57.N68 |
Cc1csc(=O)n1CC(=O)NC(c1ccccc1)C(C)(C)C | 638706 | [C][C][=C][S][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C] | Cc1csc(=O)n14.C35C(C)(C)C.c15ccccc1.C4C2=O.N23 |
Cc1ccc2nc(C(=O)NCCCn3ccnn3)cn2c1 | 1916886 | [C][C][C][=C][C][=N][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][N][C][=C][N][=N][Ring1][Branch1][=C][N][Ring1][S][C][=Ring2][Ring1][Ring2] | Cc1ccc2nc6cn2c1.n17ccnn1.C5CC7.C46=O.N45 |
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