SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CCNC(=O)N1CCN(C(C)C(=O)NCc2ccccc2F)CC1 | 1054742 | [C][C][N][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring2][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring2][Ring1][Ring1] | N14CCN7CC1.c19ccccc1F.C7(C)C5=O.C34=O.CC6.N36.N58.C89 |
Cc1noc(C(C)OC(=O)Cc2c(C)nn(C)c2C)n1 | 1060281 | [C][C][=N][O][C][Branch2][Ring1][=Branch2][C][Branch1][C][C][O][C][=Branch1][C][=O][C][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][C][=N][Ring2][Ring1][Ring1] | c16c(C)nn(C)c1C.Cc1noc5n1.C3(=O)C6.C45C.O34 |
Cc1csc(=O)n1CCc1nc(-c2ccncc2)no1 | 1069403 | [C][C][=C][S][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][O][Ring1][O] | Cc1csc(=O)n13.c14nc5no1.c15ccncc1.C3C4 |
Cn1nccc1CNC(=O)c1nc2ncc(Br)cn2n1 | 1562345 | [C][N][N][=C][C][=C][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][N][=C][N][=C][C][Branch1][C][Br][=C][N][Ring1][#Branch1][N][=Ring1][#Branch2] | c15nc2ncc(Br)cn2n1.Cn1nccc16.C35=O.C46.N34 |
CCOC(=O)c1c(NC(C)c2ccccc2)c2ccccc2[nH]c1=O | 17864 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][=C][N][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][C][Ring2][Ring1][Ring1][=O] | c17c6c2ccccc2[nH]c1=O.c18ccccc1.C37=O.C58C.CC4.O34.N56 |
O=C(Cn1cnnn1)Nc1ccccc1C(=O)N1CCCCCC1 | 752768 | [O][=C][Branch1][=Branch2][C][N][C][=N][N][=N][Ring1][Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1] | c14ccccc15.N13CCCCCC1.n16cnnn1.O=C2C6.C35=O.N24 |
CCN(CC(=O)NC)C(=O)COc1ccc(Br)cc1 | 443227 | [C][C][N][Branch1][Branch2][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | c15ccc(Br)cc1.C7C2=O.C3(=O)C4.N367.CC6.N2C.O45 |
COc1ccc(S(N)(=O)=O)cc1Br | 315327 | [C][O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][Br] | c12ccc(S(N)(=O)=O)cc1Br.CO2 |
Cc1ccc(C(=O)N2CCC(Oc3ccccc3)CC2)c(O)c1C | 1669259 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][C][Branch1][C][O][=C][Ring2][Ring1][=Branch1][C] | Cc1ccc7c(O)c1C.N14CCC5CC1.c16ccccc1.C47=O.O56 |
CC(=O)c1sc(-c2ccc3c(c2)CC(C)O3)cc1N | 1161695 | [C][C][=Branch1][C][=O][C][S][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][Branch1][C][C][O][Ring1][#Branch1][=C][C][=Ring1][#C][N] | c15ccc2c(c1)CC(C)O2.c14sc5cc1N.CC4=O |
CCC(CC)C(=O)NCCn1ccc(-c2ccccn2)n1 | 1525627 | [C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][C][N][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][Ring1][O] | CCC(CC)C3=O.n15ccc6n1.c16ccccn1.C4C5.N34 |
Cc1ccnc(NC(=O)Cc2csc(-c3ccsc3)n2)c1 | 394075 | [C][C][=C][C][=N][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][=N][Ring1][#Branch2][=C][Ring2][Ring1][Ring2] | Cc1ccnc5c1.c16csc7n1.c17ccsc1.C4(=O)C6.N45 |
COc1ccc(C(N)=O)cc1S(=O)(=O)N1CCCCC1 | 259904 | [C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1] | c12ccc4cc1S3(=O)=O.N13CCCCC1.C4(N)=O.CO2 |
Cc1ccccc1C(=O)Nc1cccc(-c2cc[nH]n2)c1 | 439048 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Branch2][C][C][=C][NH1][N][=Ring1][Branch1][=C][Ring1][O] | Cc1ccccc15.c14cccc6c1.c16cc[nH]n1.C35=O.N34 |
CC(=O)Nc1cc(C(=O)OCc2cnn(C)c2)ccc1C | 1844497 | [C][C][=Branch1][C][=O][N][C][=C][C][Branch1][P][C][=Branch1][C][=O][O][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][=C][C][=C][Ring1][S][C] | c16cc7ccc1C.c18cnn(C)c1.CC4=O.C37=O.N46.O35.C58 |
COC(=O)c1c(C)nn2c1ncc1c(=O)n(C(C)C)ccc12 | 1037207 | [C][O][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][C][=Ring1][=Branch1][N][=C][C][C][=Branch1][C][=O][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][C][=Ring1][#Branch2][Ring1][=C] | c14c(C)nn2c1ncc1c(=O)n5ccc12.C34=O.C5(C)C.CO3 |
CCOc1ccc2c(c1)CCNC2c1cc(=O)cc[nH]1 | 1725315 | [C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][C][Ring1][#Branch1][C][=C][C][=Branch1][C][=O][C][=C][NH1][Ring1][#Branch1] | c14ccc2c(c1)CCNC2c1cc(=O)cc[nH]1.CC3.O34 |
C=CCNS(=O)(=O)c1ccc(C#N)c(Cl)c1 | 1111226 | [C][=C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][Branch1][C][Cl][=C][Ring1][=Branch2] | S3(=O)(=O)c1ccc(C#N)c(Cl)c1.C=CC2.N23 |
CCCc1nc2sc(=Cc3cccc(OC(C)=O)c3)c(=O)n2n1 | 627410 | [C][C][C][C][N][=C][S][C][=Branch2][Ring1][C][=C][C][=C][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][C][=O][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][Ring1][P][N][=Ring2][Ring1][Ring2] | c16nc2sc(=Cc3cccc5c3)c(=O)n2n1.CCC6.C4(C)=O.O45 |
CCC(CC)C(NS(=O)(=O)c1cnn(C)c1)c1cccs1 | 768411 | [C][C][C][Branch1][Ring1][C][C][C][Branch2][Ring1][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][=C][C][=C][S][Ring1][Branch1] | S3(=O)(=O)c1cnn(C)c1.CCC(CC)C24.c14cccs1.N23 |
N#Cc1cnc(NCC(O)COc2ccc(F)cc2)c(Cl)c1 | 1857717 | [N][#C][C][=C][N][=C][Branch2][Ring1][Ring2][N][C][C][Branch1][C][O][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][C][Cl][=C][Ring2][Ring1][Ring2] | N#Cc1cnc6c(Cl)c1.c14ccc(F)cc1.C5C(O)C3.N56.O34 |
O=C1CN(C(=O)CNc2ccc(Cl)c(F)c2)c2ccccc2N1 | 1581302 | [O][=C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][F][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][=Branch1] | O=C1CN3c2ccccc2N1.c15ccc(Cl)c(F)c1.C3(=O)C4.N45 |
CCC1CCC(NC(=O)COc2ccccc2OC)CC1 | 1067616 | [C][C][C][C][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][Ring2][Ring1][Ring1] | C18CCC7CC1.c15ccccc16.C3(=O)C4.CC8.N37.O45.O6C |
CCc1nc(NC(=O)CCCNC(=O)c2ccsc2)sc1C | 519490 | [C][C][C][N][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][S][C][=Ring2][Ring1][Ring1][C] | c18nc6sc1C.C3(=O)CCC5.c17ccsc1.C47=O.CC8.N36.N45 |
CC(NC(=O)CCOc1ccc(Cl)cc1)c1nnc2n1CCC2 | 601781 | [C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=N][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Branch1] | c17nnc2n1CCC2.c15ccc(Cl)cc1.C3(=O)CC4.CC67.N36.O45 |
CN(C)C(=O)c1cccc(NC(=O)c2cccs2)c1 | 196943 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][=C][Ring1][=C] | c17cccc5c1.c16cccs1.CN3C.C37=O.C46=O.N45 |
CC(C)N(Cc1ccccc1)C(=O)COc1ccccc1N | 354583 | [C][C][Branch1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N] | c14ccccc1N.c17ccccc1.C2(=O)C3.CC5C.N256.C67.O34 |
CCN1CC(C(=O)Nc2ccccc2-n2cnnn2)CC1=O | 1222372 | [C][C][N][C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][N][=N][Ring1][Branch1][C][C][Ring2][Ring1][Ring1][=O] | N16CC5CC1=O.c14ccccc17.n17cnnn1.C35=O.CC6.N34 |
CCOC(C)C(=O)Nc1ccc(C(C)=O)c(Cl)c1 | 1543672 | [C][C][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][Branch1][C][Cl][=C][Ring1][#Branch2] | c15ccc6c(Cl)c1.C4(C)C2=O.C6(C)=O.CC3.O34.N25 |
O=C(NCCc1ccco1)c1ccc2[nH]nnc2c1 | 1273658 | [O][=C][Branch1][O][N][C][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][=C][NH1][N][=N][C][Ring1][Branch1][=C][Ring1][=Branch2] | c15ccc2[nH]nnc2c1.c16ccco1.O=C35.C4C6.N34 |
CCOC(=O)C1=Nc2c(nc(N)[nH]c2=O)N(C)C1 | 1241450 | [C][C][O][C][=Branch1][C][=O][C][=N][C][=C][Branch1][O][N][=C][Branch1][C][N][NH1][C][Ring1][#Branch1][=O][N][Branch1][C][C][C][Ring1][=N] | C3(=O)C1=Nc2c(nc(N)[nH]c2=O)N(C)C1.CC4.O34 |
Cn1ncc2c(SCc3ccccc3OC(F)F)ncnc21 | 264655 | [C][N][N][=C][C][=C][Branch1][P][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][F][N][=C][N][=C][Ring2][Ring1][C][Ring2][Ring1][Branch1] | Cn1ncc2c7ncnc21.c16ccccc14.O4C(F)F.S57.C56 |
CCN1CC(C(=O)Nc2cccc(C#Cc3ccccn3)c2)CC1=O | 1653185 | [C][C][N][C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][O][C][#C][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][=C][C][C][Ring2][Ring1][=Branch1][=O] | c15cccc(C#Cc2ccccn2)c1.N17CC6CC1=O.C46=O.CC7.N45 |
O=S(=O)(c1ccc(F)cc1)N1CCc2[nH]cnc2C1 | 1286871 | [O][=S][=Branch1][C][=O][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][C][NH1][C][=N][C][=Ring1][Branch1][C][Ring1][=Branch2] | O=S3(=O)c1ccc(F)cc1.N13CCc2[nH]cnc2C1 |
CC(NC(=O)NC1CCN(c2ccccc2)CC1)C1CCCO1 | 1667753 | [C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][C][C][C][O][Ring1][Branch1] | C17CCN6CC1.c16ccccc1.C18CCCO1.CC58.C34=O.N35.N47 |
COc1ccccc1CCC(=O)Nc1cc(C)on1 | 340515 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1] | c13ccccc15.c14cc(C)on1.C5CC2=O.CO3.N24 |
CCC1CN(C(=O)CCn2cncn2)CC1N1CCOCC1 | 1275920 | [C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][N][C][=N][C][=N][Ring1][Branch1][C][C][Ring1][=C][N][C][C][O][C][C][Ring1][=Branch1] | C16CN3CC14.N14CCOCC1.C3(=O)CC5.n15cncn1.CC6 |
O=C(CSc1ccccn1)NC1CCCc2ccccc21 | 143656 | [O][=C][Branch1][O][C][S][C][=C][C][=C][C][=N][Ring1][=Branch1][N][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | N3C1CCCc2ccccc21.c15ccccn1.O=C3C4.S45 |
N#Cc1cc(S(=O)(=O)N2CCCC(C(N)=O)C2)ccc1F | 969515 | [N][#C][C][=C][C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][=Branch2][=C][C][=C][Ring2][Ring1][C][F] | N#Cc1cc(S3(=O)=O)ccc1F.N13CCCC4C1.C4(N)=O |
COc1ccccc1OCC(=O)OC1CCCC1OC | 946606 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][O][C][C][C][C][C][Ring1][Branch1][O][C] | c16ccccc17.C14CCCC15.C3C2=O.CO6.O37.O24.O5C |
CCN(C1CCCCC1)S(=O)(=O)c1cc(C(=O)OC)oc1C | 1368967 | [C][C][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][O][C][=Ring1][=Branch2][C] | S4(=O)(=O)c1cc6oc1C.C15CCCCC1.N345.C26=O.CC3.O2C |
CCCN(Cc1ccc(C#N)cc1)C(=O)c1c[nH]c2ccccc2c1=O | 742372 | [C][C][C][N][Branch1][=C][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O] | c16c[nH]c2ccccc2c1=O.c17ccc(C#N)cc1.CCC4.N345.C36=O.C57 |
CCN(CCO)C(=O)Nc1cccc(OCC(C)C)c1 | 1565209 | [C][C][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Branch2][O][C][C][Branch1][C][C][C][=C][Ring1][O] | c18cccc5c1.C4C(C)C.N267.C7CO.C23=O.CC6.N38.O45 |
Cc1ccccc1C(=O)NCC(=O)NCCC(=O)N1CCCC1 | 940520 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1] | Cc1ccccc17.C6CC4=O.N14CCCC1.C5C3=O.C27=O.N25.N36 |
CCCNC(=O)CCc1c(C)nc2c(c1C)c(=O)n(C)c(=O)n2C | 141450 | [C][C][C][N][C][=Branch1][C][=O][C][C][C][=C][Branch1][C][C][N][=C][C][=Branch1][Branch1][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][O][C] | c15c(C)nc2c(c1C)c(=O)n(C)c(=O)n2C.C3(=O)CC5.CCC4.N34 |
CC(=O)N1CCc2cc(C(=O)Nc3cc(C)nc(C(C)C)n3)ccc21 | 1679103 | [C][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=N][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][Ring1][#Branch2][=C][C][=C][Ring2][Ring1][Ring1][Ring2][Ring1][=Branch1] | N14CCc2cc7ccc21.c16cc(C)nc8n1.CC4=O.C57=O.C8(C)C.N56 |
CCCS(=O)(=O)NCC1(c2cccc(Br)c2)CCC1 | 666764 | [C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][C][C][Ring1][O] | c16cccc(Br)c1.CCCS4(=O)=O.C156CCC1.N34.C35 |
CC(NC(=O)COC(=O)c1cccc(Cl)c1N)c1cccs1 | 235194 | [C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][C][=C][C][=C][S][Ring1][Branch1] | c16cccc(Cl)c1N.c17cccs1.C3(=O)C4.CC57.C26=O.N35.O24 |
COC(=O)c1sc(NC(=O)c2cc(C)no2)nc1C | 1851037 | [C][O][C][=Branch1][C][=O][C][S][C][Branch1][S][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=N][O][Ring1][=Branch1][=N][C][=Ring1][=C][C] | c16sc5nc1C.c17cc(C)no1.C36=O.C47=O.CO3.N45 |
Cc1cc(Cl)ccc1OCCc1nnc(CCO)o1 | 1795557 | [C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C][C][=N][N][=C][Branch1][Ring2][C][C][O][O][Ring1][Branch2] | Cc1cc(Cl)ccc13.c14nnc5o1.C2C4.C5CO.O23 |
COc1cc(CNC(=O)C2CC=CCC2)ccc1O | 632229 | [C][O][C][=C][C][Branch1][#C][C][N][C][=Branch1][C][=O][C][C][C][=C][C][C][Ring1][=Branch1][=C][C][=C][Ring1][S][O] | c14cc7ccc1O.C16CC=CCC1.C36=O.CO4.C57.N35 |
CNC(=O)C1CCCCN1C(=O)Cc1nc(-c2ccccc2)oc1C | 449745 | [C][N][C][=Branch1][C][=O][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Ring1][O][C] | C15CCCCN14.c16nc7oc1C.c17ccccc1.C4(=O)C6.C35=O.CN3 |
NC(=O)Nc1cccc(CNC(=O)c2ccc(OCC3CC3)nc2)c1 | 903837 | [N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring1][N][=C][Ring1][O][=C][Ring2][Ring1][Branch1] | c19cccc%12c1.c1%10ccc7nc1.NC4=O.C5%10=O.C1%11CC1.N49.C8%12.N58.O67.C6%11 |
CN(C)C(CNC(=O)c1ccc(C#N)cc1)c1c(F)cccc1F | 1205697 | [C][N][Branch1][C][C][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F] | c15ccc(C#N)cc1.c16c(F)cccc1F.C36C4.CN3C.C25=O.N24 |
CC(C)c1ccc(S(=O)(=O)N(C)C(C)C#N)cc1 | 787374 | [C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C][#N][C][=C][Ring1][#C] | c14ccc(S3(=O)=O)cc1.C2(C)C#N.CC4C.N23C |
CN(CCO)C(=O)Cc1noc2c(N)cc(Cl)cc12 | 1138538 | [C][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][C][C][=N][O][C][=C][Branch1][C][N][C][=C][Branch1][C][Cl][C][=C][Ring1][O][Ring1][Branch2] | c15noc2c(N)cc(Cl)cc12.C3(=O)C5.CN34.C4CO |
Cc1ccc(N)c(OCCC(C)N2CCOCC2)c1 | 1808423 | [C][C][=C][C][=C][Branch1][C][N][C][Branch1][S][O][C][C][C][Branch1][C][C][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][C] | Cc1ccc(N)c4c1.N15CCOCC1.C3CC5C.O34 |
COc1cc(N2CC(NC(=O)C3CC3)C3OCCCC32)ncn1 | 1493707 | [C][O][C][=C][C][Branch2][Ring1][#Branch2][N][C][C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][O][C][C][C][C][Ring1][=Branch1][Ring1][#C][=N][C][=N][Ring2][Ring1][Branch1] | N16CC7C2OCCCC21.c15cc6ncn1.C48=O.C18CC1.CO5.N47 |
c1ccc(CN2CCCC(c3nnc(-c4ccccn4)o3)C2)cc1 | 1030637 | [C][=C][C][=C][Branch2][Ring1][=C][C][N][C][C][C][C][Branch2][Ring1][C][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][O][Ring1][O][C][Ring1][P][C][=C][Ring2][Ring1][Branch2] | N15CCCC8C1.c1ccc6cc1.c18nnc7o1.c17ccccn1.C56 |
CC(=O)Nc1sc(-c2ccccc2)c(C)c1C(=O)N1CCOCC1 | 1866002 | [C][C][=Branch1][C][=O][N][C][S][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][C][C][C][=Ring1][N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1] | c15sc7c(C)c16.c17ccccc1.N14CCOCC1.CC3=O.C46=O.N35 |
COCCN1CCN(Cc2nc(N)c3ccccc3n2)CC1 | 360106 | [C][O][C][C][N][C][C][N][Branch2][Ring1][Ring1][C][C][=N][C][Branch1][C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][O][C][C][Ring2][Ring1][C] | c17nc(N)c2ccccc2n1.N15CCN6CC1.C4C5.CO4.C67 |
CC(C)N(C)C(=O)Cn1nnc2ccccc2c1=O | 637922 | [C][C][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O] | n15nnc2ccccc2c1=O.C3(=O)C5.CC4C.N34C |
Cn1nc(C(=O)Nc2ccc(Cl)cc2)c(=O)c2cc(F)ccc21 | 544901 | [C][N][N][=C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][=Branch1] | Cn1nc5c(=O)c2cc(F)ccc21.c14ccc(Cl)cc1.C35=O.N34 |
COc1ccsc1C(=O)NC(C#N)c1cnn(-c2ccccc2)c1 | 1225931 | [C][O][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][#N][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O] | c14ccsc16.c17cnn8c1.c18ccccc1.C57C#N.C36=O.CO4.N35 |
O=c1c2cnc3nc(C4CCCCC4)nn3c2ccn1-c1cc[nH]n1 | 1874602 | [O][=C][C][C][=N][C][=N][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][=N][N][Ring1][O][C][=Ring1][#C][C][=C][N][Ring2][Ring1][Ring1][C][C][=C][NH1][N][=Ring1][Branch1] | O=c1c2cnc3nc6nn3c2ccn15.C16CCCCC1.c15cc[nH]n1 |
Cn1cnc(CNC(=O)NCC2CCCOC2c2ccccc2)n1 | 1444972 | [C][N][C][=N][C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][N][C][C][C][C][C][O][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][#Branch1] | C18CCCOC19.Cn1cnc7n1.c19ccccc1.C34=O.C57.N35.N46.C68 |
CCOC(=O)c1cn2c(ccc3c(C)cc(C)nc32)n1 | 511830 | [C][C][O][C][=Branch1][C][=O][C][=C][N][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][C][C][C][=C][Branch1][C][C][N][=C][Ring1][Branch2][Ring1][N][=N][Ring1][#C] | c16cn2c(ccc3c(C)cc(C)nc32)n1.C46=O.CC5.O45 |
CCCC(C)NC(=O)c1cnn(-c2cccc(C)c2)c1C | 375613 | [C][C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=Ring1][N][C] | c15cnn6c1C.c16cccc(C)c1.CCCC4C.C35=O.N34 |
CCN(C(=O)CN(C)C(=O)c1ccccc1)C(C)c1ccc(F)cc1 | 1226088 | [C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c18ccc(F)cc1.c17ccccc1.C2(=O)C5.N246.N35C.C37=O.C68C.CC4 |
CC(Sc1nncn1-c1ccccc1)C(=O)c1ccc(F)cc1 | 159520 | [C][C][Branch1][P][S][C][=N][N][=C][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c13ccc(F)cc1.c15nncn14.c14ccccc1.CC2C3=O.S25 |
CCCc1nnc(N2CCC(c3ccccc3F)C2)o1 | 1453185 | [C][C][C][C][=N][N][=C][Branch2][Ring1][Ring1][N][C][C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring1][N][O][Ring1][P] | c16ccccc1F.c15nnc4o1.N14CCC6C1.CCC5 |
CN(C(=O)C1CC2CCC1O2)C1CCN(c2ccc(F)cc2)CC1 | 965152 | [C][N][Branch1][S][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][O][Ring1][Branch1][C][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=N] | C16CC2CCC1O2.C15CCN4CC1.c14ccc(F)cc1.CN35.C36=O |
O=C(c1cccs1)N(Cc1ccc(F)cc1)CC1CCCO1 | 1817126 | [O][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][C][C][O][Ring1][Branch1] | c17ccc(F)cc1.c15cccs1.C16CCCO1.O=C25.N234.C37.C46 |
CC(C)N(CC(N)=O)C(=O)Cc1coc(-c2ccccc2)n1 | 790348 | [C][C][Branch1][C][C][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][C][C][=C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O] | c16coc7n1.c17ccccc1.C5C(N)=O.C3(=O)C6.CC4C.N345 |
O=C(Nc1ccc2c(c1)COC2)N(Cc1ccco1)C1CCCC1 | 1426073 | [O][=C][Branch1][P][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][Ring1][=Branch1][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][C][C][C][C][Ring1][Branch1] | c16ccc2c(c1)COC2.c18ccco1.C17CCCC1.O=C34.N457.N36.C58 |
CCOc1ncc(C(=O)Nc2cc(F)ccc2OC)cc1Cl | 1447640 | [C][C][O][C][=N][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][C][C][=C][Ring2][Ring1][C][Cl] | c15ncc8cc1Cl.c17cc(F)ccc16.C38=O.CC4.O45.N37.O6C |
COCc1nc(C)c(C(=O)Nc2cnc3[nH]nc(C)c3c2)s1 | 1332029 | [C][O][C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][N][=C][NH1][N][=C][Branch1][C][C][C][Ring1][=Branch1][=C][Ring1][#Branch2][S][Ring2][Ring1][Ring1] | c16cnc2[nH]nc(C)c2c1.c18nc(C)c7s1.C47=O.CO5.C58.N46 |
CC(C)NC(=O)c1snc(-c2cccnc2)c1N | 1139281 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][S][N][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Ring1][O][N] | c15snc6c1N.c16cccnc1.CC4C.C35=O.N34 |
COc1cc(C2NC(N)=Nc3nc4ccccc4n32)cc2c1OCO2 | 150947 | [C][O][C][=C][C][Branch2][Ring1][#Branch1][C][N][C][Branch1][C][N][=N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][Ring1][=C][=C][C][=C][Ring2][Ring1][Ring2][O][C][O][Ring1][Branch1] | c15cc(C2NC(N)=Nc3nc4ccccc4n32)cc2c1OCO2.CO5 |
N#Cc1cc(-c2ccc3c(c2)CCC3)n(CCO)n1 | 1128978 | [N][#C][C][C][=C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][N][Branch1][Ring2][C][C][O][N][=Ring1][P] | c15ccc2c(c1)CCC2.N#Cc1cc5n4n1.C4CO |
CC(C)N(C)S(=O)(=O)Nc1ccc(F)c(N)c1 | 571470 | [C][C][Branch1][C][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][N][=C][Ring1][Branch2] | c13ccc(F)c(N)c1.N2(C)S(=O)(=O)N3.CC2C |
CC(=O)c1ccc(Nc2ncnc(Nc3cccnc3)c2N)cc1 | 1820876 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=N][C][=N][C][Branch1][#Branch2][N][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][=N][N][C][=C][Ring2][Ring1][Branch1] | c14ncnc5c1N.c18ccc6cc1.c17cccnc1.CC8=O.N46.N57 |
CC(C)NC(=O)c1coc(NC(=O)c2ccccc2)n1 | 965017 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][O][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][=C] | c17coc6n1.c18ccccc1.CC5C.C37=O.C48=O.N35.N46 |
Cc1ncc(CNC(=O)NC2CCc3c(Cl)cccc32)s1 | 1580520 | [C][C][=N][C][=C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][N][C][C][C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2][S][Ring2][Ring1][Ring2] | N5C1CCc2c(Cl)cccc21.Cc1ncc7s1.C45=O.C67.N46 |
CCCC1CN(C(=O)C(C)c2cccs2)CCO1 | 1331066 | [C][C][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][Branch1][C][C][C][=C][C][=C][S][Ring1][Branch1][C][C][O][Ring1][#C] | C14CN3CCO1.C3(=O)C5C.c15cccs1.CCC4 |
O=C(Nc1ccc(C(F)(F)F)cc1)C1CC(=O)N(C2CC2)C1 | 240797 | [O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][C][C][=Branch1][C][=O][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][=Branch2] | c14ccc6cc1.C15CC(=O)N7C1.C6(F)(F)F.O=C35.C17CC1.N34 |
Cc1ccc(CC(=O)Nc2ccc3c(c2)nc(C2CC2)n3C)cc1 | 1361508 | [C][C][=C][C][=C][Branch2][Ring1][=C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Ring1][=Branch2][C][C][=C][Ring2][Ring1][#Branch1] | c15ccc2c(c1)nc7n2C.Cc1ccc6cc1.C6C4=O.C17CC1.N45 |
COC(=O)C1CC1C(=O)NCc1ccnc(OC2CCC2)c1 | 1368655 | [C][O][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring2][=C][Ring1][O] | c1%10ccnc5c1.C18CC19.C16CCC1.C38=O.C49=O.CO3.N47.C7%10.O56 |
CCOc1ccc(-c2c(CCOC)n[nH]c2N)cc1 | 489077 | [C][C][O][C][=C][C][=C][Branch1][#C][C][C][Branch1][Branch1][C][C][O][C][=N][NH1][C][=Ring1][=Branch2][N][C][=C][Ring1][S] | c15ccc7cc1.c17c6n[nH]c1N.C6C4.CC3.O35.O4C |
COc1cc(CNC(=O)NCC(C)Cn2cccn2)ccn1 | 1665718 | [C][O][C][=C][C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][N][C][=C][C][=N][Ring1][Branch1][=C][C][=N][Ring2][Ring1][Ring2] | c15cc9ccn1.C7C(C)C8.n18cccn1.C34=O.CO5.C69.N36.N47 |
CCCNC(=O)c1ccc(Cl)cc1NCc1c(C)noc1C | 765360 | [C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C] | c16ccc(Cl)cc15.c17c(C)noc1C.CCC3.C26=O.N23.N45.C47 |
Cc1nc(-c2ccccc2)n(CC(=O)NC(C2CC2)C2CC2)n1 | 897346 | [C][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][C][Ring1][Ring1][N][=Ring2][Ring1][=Branch1] | Cc1nc8n5n1.c18ccccc1.C5C3=O.C467.C16CC1.C17CC1.N34 |
O=C1CCC(COC(=O)c2cc(Cl)cc(Cl)c2)N1 | 1194651 | [O][=C][C][C][C][Branch2][Ring1][Branch1][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][N][Ring1][P] | c15cc(Cl)cc(Cl)c1.O=C1CCC6N1.C35=O.C46.O34 |
O=C(CCc1ccccc1O)N1CCc2sccc2C1 | 245328 | [O][=C][Branch1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][C][C][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2] | N13CCc2sccc2C1.c14ccccc1O.O=C3CC4 |
CNc1[nH]c(=NS(C)(=O)=O)ccc1OC1CC1 | 1475314 | [C][N][C][NH1][C][=Branch1][#Branch2][=N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][C][=Ring1][O][O][C][C][C][Ring1][Ring1] | c14[nH]c(=NS(C)(=O)=O)ccc13.C12CC1.CN4.O23 |
CC(=O)NCCC1=NC(COc2ccc(Cl)cc2)=NC(=O)C1 | 854593 | [C][C][=Branch1][C][=O][N][C][C][C][=N][C][Branch1][=C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][C][=Branch1][C][=O][C][Ring1][S] | C6CC1=NC(C4)=NC(=O)C1.c15ccc(Cl)cc1.CC3=O.N36.O45 |
C=C(C)Cn1c(C(=O)N2CCCC2)cc2sccc21 | 490712 | [C][=C][Branch1][C][C][C][N][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][C][S][C][=C][C][=Ring1][Branch1][Ring1][#C] | n15c4cc2sccc21.N13CCCC1.C=C(C)C5.C34=O |
NC(=O)c1cccc(NC(=O)CCCc2ccccc2)c1 | 1829245 | [N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][C] | c15cccc4c1.C3(=O)CCC6.c16ccccc1.NC5=O.N34 |
CC1CN(Cc2nnc(C(C)C)o2)c2ccc(F)cc2O1 | 1020854 | [C][C][C][N][Branch1][S][C][C][=N][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][O][Ring1][Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][Ring2][Ring1][Ring2] | CC1CN3c2ccc(F)cc2O1.c14nnc5o1.C5(C)C.C34 |
CCCc1nnc(NC(=O)Cc2ccc(F)cc2F)s1 | 1294686 | [C][C][C][C][=N][N][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][S][Ring1][P] | c16ccc(F)cc1F.c15nnc4s1.C3(=O)C6.CCC5.N34 |
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