SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CCN(Cc1cccs1)C(=O)Cc1cccc(F)c1 | 527156 | [C][C][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c16cccc(F)c1.c15cccs1.C2(=O)C6.N234.CC3.C45 |
CCN(CC)C(=O)C1CCN(C(=O)Cc2ccccc2F)CC1 | 819481 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][S] | C17CCN4CC1.c18ccccc1F.C4(=O)C8.N356.C37=O.CC5.C6C |
Cc1c(C(=O)c2ccc(F)cc2)cnc2ncnn12 | 912383 | [C][C][=C][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=N][C][=N][C][=N][N][Ring2][Ring1][C][Ring1][Branch1] | Cc1c3cnc2ncnn12.c14ccc(F)cc1.C34=O |
O=C(NCCS(=O)(=O)c1ccccc1)N1CCc2ccccc21 | 629796 | [O][=C][Branch2][Ring1][Ring1][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | C5CS(=O)(=O)c1ccccc1.N14CCc2ccccc21.O=C34.N35 |
CC(C)CCNC(=O)C(C)n1ncn2c(cc3occc32)c1=O | 1622098 | [C][C][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][N][=C][N][C][=Branch1][O][=C][C][O][C][=C][C][=Ring1][Branch1][Ring1][Branch2][C][Ring1][N][=O] | n16ncn2c(cc3occc32)c1=O.CC(C)CC5.C4(=O)C6C.N45 |
CCNC(=O)NCc1ccc(S(=O)(=O)N(C)C)s1 | 666342 | [C][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][S][Ring1][O] | c17ccc(S6(=O)=O)s1.C23=O.N6(C)C.CC4.N24.N35.C57 |
CCC(CC)C(=O)N(CC)Cc1ccc(C(=O)N(C)C)cc1 | 1152052 | [C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C][=C][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][O] | CCC(CC)C2=O.c17ccc6cc1.N245.C36=O.N3(C)C.C4C.C57 |
COC(=O)CSc1nc(C2CC2)cc(C(F)(F)F)c1C#N | 35138 | [C][O][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=N][C][#N] | c16nc7cc5c1C#N.C3(=O)C4.C5(F)(F)F.C17CC1.CO3.S46 |
C#CCOC(=O)C(C)NC1=NS(=O)(=O)c2ccccc21 | 568654 | [C][#C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O] | N5C1=NS(=O)(=O)c2ccccc21.C3(=O)C5C.C#CC4.O34 |
CC(C)c1ncc(CN2CCC(Oc3ccc(F)cc3)CC2)s1 | 1434889 | [C][C][Branch1][C][C][C][=N][C][=C][Branch2][Ring1][Branch2][C][N][C][C][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=C][S][Ring2][Ring1][Ring2] | N16CCC4CC1.c15ccc(F)cc1.c17ncc8s1.CC7C.C68.O45 |
Cn1c(=O)ccn(CC(=O)OCCc2ccccc2)c1=O | 562561 | [C][N][C][=Branch1][C][=O][C][=C][N][Branch1][P][C][C][=Branch1][C][=O][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring1][=O] | Cn1c(=O)ccn5c1=O.c16ccccc1.C5C3=O.C4C6.O34 |
CC(O)CN1CCN(C(=O)c2sccc2C(C)C)CC1 | 990965 | [C][C][Branch1][C][O][C][N][C][C][N][Branch1][P][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][C][Branch1][C][C][C][C][C][Ring1][S] | N14CCN3CC1.c15sccc16.CC(O)C4.C35=O.C6(C)C |
Nc1ccc(C(=O)c2ccc3c(c2)NCCC3)cc1 | 973578 | [N][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][C] | c15ccc2c(c1)NCCC2.Nc1ccc4cc1.C45=O |
CCOCc1ccc(CNc2nc3ccccc3o2)cc1 | 389971 | [C][C][O][C][C][=C][C][=C][Branch1][S][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][=C][Ring1][P] | c17nc2ccccc2o1.c18ccc9cc1.CC4.O45.C58.C69.N67 |
COCCNC(=O)CNc1cnc2ccccn2c1=O | 1812564 | [C][O][C][C][N][C][=Branch1][C][=O][C][N][C][=C][N][=C][C][=C][C][=C][N][Ring1][=Branch1][C][Ring1][#Branch2][=O] | c17cnc2ccccn2c1=O.C3(=O)C6.C4C5.CO4.N35.N67 |
CCOc1ncccc1CNC(=O)c1cc(F)ccc1Cl | 873969 | [C][C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Cl] | c16cc(F)ccc1Cl.c14ncccc17.C26=O.CC3.O34.C57.N25 |
Cc1cc(NC(=O)COC(=O)c2ccc(OC(C)C)cc2)no1 | 1769054 | [C][C][=C][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][=N][O][Ring2][Ring1][=Branch1] | c19ccc7cc1.Cc1cc8no1.C4(=O)C5.C39=O.C6(C)C.N48.O35.O67 |
Cc1nc(CC(=O)Nc2ccccc2N2CCOCC2)cs1 | 925945 | [C][C][=N][C][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][=C][S][Ring2][Ring1][Branch1] | c14ccccc15.Cc1nc6cs1.N15CCOCC1.C6C3=O.N34 |
CC1CCN(C(=O)c2c(-c3ccncc3)cnnc2N)CC1 | 1141311 | [C][C][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=N][N][=C][Ring1][N][N][C][C][Ring2][Ring1][Branch1] | c15c6cnnc1N.CC1CCN4CC1.c16ccncc1.C45=O |
CCOC(=O)N1CCN(C(=O)Cc2cccc(O)c2)CC1 | 853209 | [C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch1][P][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][C][Ring1][S] | N14CCN5CC1.c17cccc(O)c1.C5(=O)C7.C34=O.CC6.O36 |
CCc1nc(CC(=O)N2CCC(C(N)=O)CC2)cs1 | 663666 | [C][C][C][=N][C][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch2][=C][S][Ring1][P] | N13CCC4CC1.c15nc6cs1.C6C3=O.C4(N)=O.CC5 |
Cc1onc(-c2ccc(F)cc2)c1C(=O)Nc1ccc(F)cc1 | 464746 | [C][C][O][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Ring1][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | Cc1onc6c15.c16ccc(F)cc1.c14ccc(F)cc1.C35=O.N34 |
COc1ccccc1-c1cc(C(=O)NC2CC(=O)N(C3CC3)C2)[nH]n1 | 1704728 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][=Branch2][NH1][N][=Ring1][P] | c15ccccc19.C16CC(=O)N8C1.c19cc7[nH]n1.C47=O.C18CC1.CO5.N46 |
CC(CNC(=O)Nc1nccs1)CN1CCCC1=O | 681639 | [C][C][Branch1][#C][C][N][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][C][N][C][C][C][C][Ring1][Branch1][=O] | N16CCCC1=O.CC(C4)C6.c15nccs1.C23=O.N24.N35 |
CCCNC(=O)Nc1ccc(OCC(=O)N2CCOCC2)cc1 | 97220 | [C][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#C][O][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][S] | c19ccc7cc1.N15CCOCC1.C6C5=O.CCC8.C34=O.N38.N49.O67 |
O=C(CN1CCN(C(=O)C2CC2)CC1)Nc1ccccc1 | 278324 | [O][=C][Branch2][Ring1][Branch1][C][N][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][Ring1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | N15CCN4CC1.c16ccccc1.O=C3C5.C47=O.C17CC1.N36 |
Cc1ccc(-c2nnc(SCC(=O)Nc3ccccc3)n2N)cc1 | 1592404 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=N][N][=C][Branch1][S][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][S][N][C][=C][Ring2][Ring1][#Branch1] | Cc1ccc8cc1.c18nnc7n1N.c16ccccc1.C5C4=O.S57.N46 |
CN(C)C(=O)C1CCCN(c2cnn(C)c(=O)c2Cl)C1 | 1661892 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][C][N][Branch1][S][C][C][=N][N][Branch1][C][C][C][=Branch1][C][=O][C][=Ring1][Branch2][Cl][C][Ring1][#C] | c14cnn(C)c(=O)c1Cl.C15CCCN4C1.CN3C.C35=O |
c1ccc2c(OCCCn3cccn3)cccc2c1 | 1117725 | [C][=C][C][=C][C][Branch1][N][O][C][C][C][N][C][=C][C][=N][Ring1][Branch1][=C][C][=C][C][Ring1][#C][=C][Ring2][Ring1][Ring1] | c1ccc2c5cccc2c1.n16cccn1.C4CC6.O45 |
CCCNC(=O)CNC(=O)c1cccc2c1OCCO2 | 1660579 | [C][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][O][Ring1][=Branch1] | c17cccc2c1OCCO2.C3(=O)C6.CCC5.C47=O.N35.N46 |
COC(=O)C(c1ccc(F)cc1)N1CCC(NC(C)=O)CC1 | 932193 | [C][O][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][C][Ring1][#Branch2] | c16ccc(F)cc1.N14CCC5CC1.C2(=O)C46.C3(C)=O.CO2.N35 |
Cc1ccccc1NC(=O)c1ccc2c(c1)CCCN2S(C)(=O)=O | 141104 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][N][Ring1][#Branch1][S][Branch1][C][C][=Branch1][C][=O][=O] | c16ccc2c(c1)CCCN24.Cc1ccccc15.S4(C)(=O)=O.C36=O.N35 |
Cc1cc(C(=O)Nc2ccccc2OCCc2ccccc2)[nH]n1 | 1671196 | [C][C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][N][=Ring2][Ring1][#Branch1] | c16ccccc15.Cc1cc7[nH]n1.c18ccccc1.C37=O.C4C8.N36.O45 |
CCOC1CCN(C(=O)c2ccc(F)cc2)CC1 | 526492 | [C][C][O][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][#C] | C15CCN3CC1.c16ccc(F)cc1.C36=O.CC4.O45 |
CCn1cc(CNC(=O)C2COc3ccccc3C2)c(C)n1 | 1472571 | [C][C][N][C][=C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][Branch1][C][C][=N][Ring2][Ring1][Ring2] | C16COc2ccccc2C1.n17cc8c(C)n1.C46=O.CC7.C58.N45 |
COc1ccccc1CCNC(=O)c1cc(C(N)=O)cs1 | 736457 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][S][Ring1][Branch2] | c13ccccc17.c15cc6cs1.C7C4.C25=O.C6(N)=O.CO3.N24 |
N#Cc1ccc(NC(=O)c2cc(F)c(F)c(F)c2)nc1 | 849999 | [N][#C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][=Branch2][N][=C][Ring2][Ring1][C] | c15cc(F)c(F)c(F)c1.N#Cc1ccc4nc1.C35=O.N34 |
Cc1nn(C)c(C)c1CCNC(=O)N(C)CCC(F)(F)F | 1575249 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Branch1][C][F][Branch1][C][F][F] | Cc1nn(C)c(C)c16.C5CC(F)(F)F.C6C4.C23=O.N35C.N24 |
CCOCC(=O)Nc1cc(N2CCCS2(=O)=O)ccc1Cl | 906622 | [C][C][O][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][N][N][C][C][C][S][Ring1][Branch1][=Branch1][C][=O][=O][=C][C][=C][Ring1][=N][Cl] | c16cc7ccc1Cl.N17CCCS1(=O)=O.C5C3=O.CC4.O45.N36 |
COCC(=O)N1CCN(CC(=O)N(CC(C)C)C2CC2)CC1 | 1233353 | [C][O][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][C][C][Ring1][Ring1][C][C][Ring1][P] | N13CCN6CC1.C5C3=O.C6C4=O.C7C(C)C.N478.C18CC1.CO5 |
O=C(Nc1ccccc1C(F)(F)F)c1cn[nH]c1 | 467230 | [O][=C][Branch2][Ring1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][C][=N][NH1][C][=Ring1][Branch1] | c13ccccc15.c14cn[nH]c1.C5(F)(F)F.O=C24.N23 |
COc1cccc2sc(-n3nc(C)cc3N)nc12 | 1677500 | [C][O][C][=C][C][=C][C][S][C][Branch1][N][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][N][=N][C][Ring1][S][=Ring1][N] | c14cccc2sc5nc12.n15nc(C)cc1N.CO4 |
CCCn1nc(C(=O)N(C)Cc2nc3ccccc3s2)ccc1=O | 1810200 | [C][C][C][N][N][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=C][C][Ring2][Ring1][Ring2][=O] | c18nc2ccccc2s1.n17nc6ccc1=O.CCC7.C46=O.N45C.C58 |
COc1ccc(CNC(=O)NC(C)CCc2ccccc2)cc1O | 578919 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1][O] | c15ccc8cc1O.c19ccccc1.C7(C)CC9.C34=O.CO5.C68.N36.N47 |
CCN(CCC(=O)OC)C(=O)c1ccnc(N(C)C)c1 | 500629 | [C][C][N][Branch1][=Branch2][C][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][Ring1][=Branch2] | c17ccnc6c1.C5CC2=O.N345.C37=O.N6(C)C.CC4.O2C |
CCN(CC)C(=O)Oc1ccc(N2CCCC2)cc1 | 1076424 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][O] | c15ccc8cc1.N18CCCC1.N467.C34=O.CC6.C7C.O35 |
COc1ccc(C(=O)NCc2ccc(Cl)cc2)cc1N | 326579 | [C][O][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring1][P][N] | c14ccc6cc1N.c17ccc(Cl)cc1.C36=O.CO4.N35.C57 |
CCCn1cc(NC(C)c2csc(C)n2)ccc1=O | 493807 | [C][C][C][N][C][=C][Branch1][S][N][C][Branch1][C][C][C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1][C][=C][C][Ring1][#C][=O] | n15cc4ccc1=O.c16csc(C)n1.CCC5.C36C.N34 |
COc1ccccc1OCC(=O)N(C)C(C)c1ccco1 | 990349 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C][=C][C][=C][O][Ring1][Branch1] | c14ccccc15.c17ccco1.C3C2=O.N26C.C67C.CO4.O35 |
CCc1cc(N)c2onc(CC(=O)NCCC(C)C)c2c1 | 1132814 | [C][C][C][=C][C][Branch1][C][N][=C][O][N][=C][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][=C][=C][Ring2][Ring1][Ring1] | c16cc(N)c2onc5c2c1.C4CC(C)C.C5C3=O.CC6.N34 |
Cc1cc(C)n(CC(=O)Nc2cccc(C#N)c2)n1 | 290851 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][N][=Ring2][Ring1][C] | c14cccc(C#N)c1.Cc1cc(C)n5n1.C5C3=O.N34 |
CC(NC(=O)N(C)C(C)c1nc2ccccc2s1)C1CCCO1 | 883814 | [C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][C][C][C][O][Ring1][Branch1] | c18nc2ccccc2s1.C17CCCO1.CC57.C34=O.N46C.C68C.N35 |
CN1CCCC2(CCN(C(=O)OCC(C)(C)C)C2)C1=O | 913584 | [C][N][C][C][C][C][Branch2][Ring1][#Branch1][C][C][N][Branch1][#C][C][=Branch1][C][=O][O][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=N][C][Ring2][Ring1][C][=O] | CN1CCCC2(CCN4C2)C1=O.C5C(C)(C)C.C34=O.O35 |
C=CCn1c(-c2nnc(CC)o2)cc2ccccc21 | 156318 | [C][=C][C][N][C][Branch1][N][C][=N][N][=C][Branch1][Ring1][C][C][O][Ring1][#Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S] | n13c5cc2ccccc21.c15nnc4o1.C=CC3.C4C |
CCc1nnc(NC(=O)NC(C)c2ccc(Cl)cc2)s1 | 1720053 | [C][C][C][=N][N][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][Ring2][Ring1][C] | c18ccc(Cl)cc1.c17nnc6s1.C34=O.C58C.CC7.N36.N45 |
Cc1cc(NC(=O)c2ccccc2-c2ccccc2)n(C)n1 | 563149 | [C][C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][N][=Ring2][Ring1][Branch1] | Cc1cc4n(C)n1.c15ccccc16.c16ccccc1.C35=O.N34 |
CC(C)N(Cc1cccs1)C(=O)Cn1c(=O)oc2ccccc21 | 198004 | [C][C][Branch1][C][C][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | n16c(=O)oc2ccccc21.c17cccs1.C3(=O)C6.CC4C.N345.C57 |
COc1ccc(CN(C)C(=O)c2cccc(C(F)(F)F)c2)cc1F | 774669 | [C][O][C][=C][C][=C][Branch2][Ring1][N][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch1][F] | c14ccc7cc1F.c16cccc8c1.C8(F)(F)F.N35C.C36=O.CO4.C57 |
CCCOC1CCCN(c2cc(C)nc3c(C)c(C)nn23)C1 | 1033534 | [C][C][C][O][C][C][C][C][N][Branch2][Ring1][#Branch1][C][=C][C][Branch1][C][C][=N][C][=C][Branch1][C][C][C][Branch1][C][C][=N][N][Ring1][N][Ring1][#Branch1][C][Ring2][Ring1][C] | c16cc(C)nc2c(C)c(C)nn12.C15CCCN6C1.CCC4.O45 |
CCOC(=O)c1ccccc1N(C)C(=O)c1ccnc(N(C)C)c1 | 1015362 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][Ring1][=Branch2] | c17ccccc16.c18ccnc5c1.C27=O.N36C.C38=O.N5(C)C.CC4.O24 |
COc1ccccc1OCC#CCNC(=O)c1ccc[nH]c1=O | 1399489 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][#C][C][N][C][=Branch1][C][=O][C][=C][C][=C][NH1][C][Ring1][=Branch1][=O] | c14ccccc15.c17ccc[nH]c1=O.C3C#CC6.C27=O.CO4.O35.N26 |
COc1ccc(C(=O)Nc2cn[nH]c2)cc1Br | 1633318 | [C][O][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][=N][NH1][C][=Ring1][Branch1][C][=C][Ring1][=C][Br] | c14ccc6cc1Br.c15cn[nH]c1.C36=O.CO4.N35 |
Cc1cc(C)c(C)c(S(=O)(=O)N2CCNC(=O)C2C(C)C)c1C | 1195088 | [C][C][=C][C][Branch1][C][C][=C][Branch1][C][C][C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1][C][Branch1][C][C][C][=C][Ring2][Ring1][Branch1][C] | Cc1cc(C)c(C)c(S3(=O)=O)c1C.N13CCNC(=O)C14.C4(C)C |
Cc1scc(C(=O)N2CC(C)(C)C(C)(O)C2)c1-c1ccccc1 | 1405273 | [C][C][S][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][O][C][Ring1][=Branch2][C][=Ring1][S][C][=C][C][=C][C][=C][Ring1][=Branch1] | N13CC(C)(C)C(C)(O)C1.Cc1scc4c15.c15ccccc1.C34=O |
O=S(=O)(NC1Cc2ccccc2C1)c1cccc(Cl)c1 | 11547 | [O][=S][=Branch1][C][=O][Branch1][#C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | O=S3(=O)c1cccc(Cl)c1.C14Cc2ccccc2C1.N34 |
CNC(=O)c1ccccc1OCc1nc(-c2ccc(OC)cc2)no1 | 446504 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=N][C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][=N][O][Ring1][=N] | c17ccccc15.c19ccc6cc1.c18nc9no1.C37=O.CN3.O45.C48.O6C |
CCOC(=O)Cc1csc2nc(-c3ccccc3)cn12 | 291910 | [C][C][O][C][=Branch1][C][=O][C][C][=C][S][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][N][Ring1][=C][Ring1][O] | c16csc2nc7cn12.c17ccccc1.C4(=O)C6.CC5.O45 |
CC(=O)Nc1cccc(NC(=O)CSc2nc(C)cs2)c1 | 1601426 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1][=C][Ring1][P] | c16cccc7c1.c18nc(C)cs1.C4(=O)C5.CC3=O.N36.N47.S58 |
NC(=O)CCCNC(=O)C1CC(=O)N(c2ccc(Cl)cc2)C1 | 735724 | [N][C][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][=N] | C15CC(=O)N6C1.c16ccc(Cl)cc1.NC(=O)CCC4.C35=O.N34 |
COc1ccnc(NC(=O)c2cc3cc(Br)ccc3o2)c1 | 1736974 | [C][O][C][=C][C][=N][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][O][Ring1][#Branch2][=C][Ring2][Ring1][Ring1] | c17cc2cc(Br)ccc2o1.c15ccnc6c1.C47=O.CO5.N46 |
CCCn1nc(C(=O)NC(C)CCc2ccccc2)ccc1=O | 360806 | [C][C][C][N][N][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Ring2][Ring1][Ring1][=O] | n16nc5ccc1=O.c17ccccc1.C4(C)CC7.CCC6.C35=O.N34 |
CCn1nnc2c(Nc3ccc(OC)c(OC)c3)ncnc21 | 110464 | [C][C][N][N][=N][C][=C][Branch2][Ring1][C][N][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][N][=C][N][=C][Ring1][P][Ring2][Ring1][Ring2] | n18nnc2c6ncnc21.c17ccc4c5c1.CC8.N67.O4C.O5C |
CC(C)(C(=O)OCc1nncn1C1CC1)c1ccc(F)cc1 | 1732533 | [C][C][Branch1][C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][O][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Ring1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c15ccc(F)cc1.CC5(C)C2=O.c14nncn16.C16CC1.O23.C34 |
CCN(Cc1ccco1)C(=O)NC1CCCCNC1=O | 610660 | [C][C][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][N][C][Ring1][#Branch1][=O] | C16CCCCNC1=O.c17ccco1.N245.C23=O.CC4.C57.N36 |
O=C1CN(C(=O)c2ccccc2C(=O)c2ccc(F)cc2)CCN1 | 588968 | [O][=C][C][N][Branch2][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][N][Ring2][Ring1][#Branch1] | O=C1CN3CCN1.c14ccccc15.c16ccc(F)cc1.C34=O.C56=O |
CN(CC1CC1)C(=O)c1cn(-c2ccccc2Br)nn1 | 883965 | [C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][C][=C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][N][=N][Ring1][N] | c17ccccc1Br.c15cn7nn1.CN34.C16CC1.C35=O.C46 |
O=C(Cn1nc(-c2ccccc2)c2ccccc21)NCc1cccnc1 | 252949 | [O][=C][Branch2][Ring1][=Branch2][C][N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1] | n15nc7c2ccccc21.c17ccccc1.c16cccnc1.O=C3C5.N34.C46 |
Cc1nc2nncn2c(NCc2ccccc2Cl)c1C | 139561 | [C][C][=N][C][=N][N][=C][N][Ring1][Branch1][C][Branch1][N][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][Ring2][Ring1][C][C] | Cc1nc2nncn2c4c1C.c15ccccc1Cl.N34.C35 |
Cc1ccc(NC(=O)c2cccc(CN3CCCC3=O)c2)cc1Cl | 265521 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch2][C][N][C][C][C][C][Ring1][Branch1][=O][=C][Ring1][=N][C][=C][Ring2][Ring1][=Branch1][Cl] | Cc1ccc5cc1Cl.c16cccc8c1.N17CCCC1=O.C46=O.N45.C78 |
COc1cc(CCC(=O)Nc2nccs2)on1 | 332197 | [C][O][C][C][=C][Branch1][#C][C][C][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][O][N][=Ring1][#C] | c14cc6on1.C6CC3=O.c15nccs1.CO4.N35 |
CC(C)N(C)C(=O)c1ccc(Br)cc1 | 305417 | [C][C][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | c14ccc(Br)cc1.CC3C.N23C.C24=O |
CC(NC(=O)Nc1cc(C(C)(C)C)on1)C(=O)N1CCCCC1 | 911552 | [C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][O][N][=Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1] | c16cc7on1.N14CCCCC1.CC5C4=O.C7(C)(C)C.C23=O.N25.N36 |
Cc1cc(Cl)ccc1OCC(=O)NCC1CCOC1 | 553753 | [C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][N][C][C][C][C][O][C][Ring1][Branch1] | Cc1cc(Cl)ccc14.C16CCOC1.C3C2=O.O34.N25.C56 |
COc1cccc(CN2CCOC(Cn3nc(C)nc3C)C2)c1 | 1015346 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][N][C][C][O][C][Branch1][=N][C][N][N][=C][Branch1][C][C][N][=C][Ring1][=Branch1][C][C][Ring1][=C][=C][Ring2][Ring1][Branch1] | c14cccc8c1.N15CCOC7C1.n16nc(C)nc1C.CO4.C58.C67 |
Nc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CCC2 | 218026 | [N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][S] | Nc1ccc2c(c1)N3CCC2.S3(=O)(=O)c1ccccc1 |
Cc1cc(C)cc(C2(C(=O)N(C)Cc3c(C)noc3C)CC2)c1 | 732402 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][=N][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][C][C][Ring1][#C][=C][Ring2][Ring1][=Branch1] | Cc1cc8cc(C)c1.c17c(C)noc1C.C168CC1.C46=O.N45C.C57 |
Cc1cc(C)nc(C2(C)CCCN2C(=O)Cc2ccc(F)cc2)n1 | 1030410 | [C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][O][C][Branch1][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][Ring2][Ring1][#Branch1] | Cc1cc(C)nc5n1.C15(C)CCCN13.c14ccc(F)cc1.C3(=O)C4 |
COc1cc(C)ccc1NC(=O)COc1ccccc1C#N | 763955 | [C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N] | c14cc(C)ccc16.c15ccccc1C#N.C2(=O)C3.CO4.N26.O35 |
CC(=O)N1CCCC1c1ccnc(Nc2ncccc2C)c1 | 1027683 | [C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=N][C][Branch1][O][N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C] | c16ccnc4c1.c15ncccc1C.N13CCCC16.CC3=O.N45 |
O=C(Cc1csc(NC(=O)NC2CCCC2)n1)NC1CCCC1 | 293955 | [O][=C][Branch2][Ring1][Branch2][C][C][=C][S][C][Branch1][=C][N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][=N][Ring1][=C][N][C][C][C][C][C][Ring1][Branch1] | c19csc6n1.C17CCCC1.C18CCCC1.O=C3C9.C45=O.N46.N57.N38 |
CNC(=O)c1ccc(CNC(=O)c2ccc(C)o2)cc1 | 410968 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][C][=C][Ring1][S] | c17ccc8cc1.c16ccc(C)o1.C37=O.C46=O.CN3.C58.N45 |
Cc1cc(NC(C)C(=O)N(C)CCC#N)ccc1Br | 964624 | [C][C][=C][C][Branch2][Ring1][C][N][C][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][#N][=C][C][=C][Ring1][P][Br] | Cc1cc5ccc1Br.C3(C)C2=O.C4CC#N.N24C.N35 |
NC(=O)c1ccc(CSc2nnc(Cc3cccs3)o2)cc1 | 900478 | [N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][C][S][C][=N][N][=C][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][O][Ring1][O][C][=C][Ring2][Ring1][Ring1] | c15ccc8cc1.c19nnc6o1.c17cccs1.NC5=O.C48.S49.C67 |
CCn1nccc1-c1nc2ccccc2n1CCOC | 1731460 | [C][C][N][N][=C][C][=C][Ring1][Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][O][C] | c16nc2ccccc2n15.n14nccc16.C5C3.CC4.O3C |
O=C(NCC1COc2ccccc2O1)c1cccc2ccccc12 | 362213 | [O][=C][Branch1][P][N][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | C16COc2ccccc2O1.c15cccc2ccccc12.O=C35.N34.C46 |
CCOC(=O)CNC(=O)C(N)c1cc(F)ccc1C | 1265292 | [C][C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][C][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C] | c16cc(F)ccc1C.C3(=O)C6N.C2(=O)C5.CC4.O24.N35 |
Cc1nc2c(N)cccc2n1CCCCOc1ccccc1 | 473738 | [C][C][=N][C][=C][Branch1][C][N][C][=C][C][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1nc2c(N)cccc2n15.c14ccccc1.C5CCC3.O34 |
COc1cccc(CCC(=O)N2CC(C(N)=O)CCC2C)c1OC | 985468 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][C][C][=Branch1][C][=O][N][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][C][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring2][O][C] | c14cccc7c15.N13CC6CCC1C.C7CC3=O.C6(N)=O.CO4.O5C |
CCC1CCc2ccccc2N1C(=O)c1cccc(=O)n1C | 1334645 | [C][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][C][=O][N][Ring1][#Branch1][C] | C15CCc2ccccc2N13.c14cccc(=O)n1C.C34=O.CC5 |
COCC(=O)NCc1nc2ccccc2n1CCC1CCCCC1 | 522982 | [C][O][C][C][=Branch1][C][=O][N][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][C][C][C][C][C][C][Ring1][=Branch1] | c17nc2ccccc2n16.C18CCCCC1.C4C3=O.C6C8.CO4.N35.C57 |
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