SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
Cc1cc(C)c(C)c(OS(=O)(=O)c2ccc(C(N)=O)cc2)c1 | 737378 | [C][C][=C][C][Branch1][C][C][=C][Branch1][C][C][C][Branch2][Ring1][Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][=C][Ring2][Ring1][Branch1] | O3S(=O)(=O)c1ccc4cc1.Cc1cc3c(C)c(C)c1.C4(N)=O |
CN1C(=O)CCc2cc(NC(=O)c3cc4ccccc4[nH]3)ccc21 | 1088343 | [C][N][C][=Branch1][C][=O][C][C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][=C][C][=C][Ring2][Ring1][C][Ring2][Ring1][#Branch1] | CN1C(=O)CCc2cc6ccc21.c17cc2ccccc2[nH]1.C57=O.N56 |
COc1ccc(S(=O)(=O)NCCCO)cc1Br | 1636303 | [C][O][C][=C][C][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][O][C][=C][Ring1][=C][Br] | c12ccc(S4(=O)=O)cc1Br.C3CCO.CO2.N34 |
COC(=O)C1CCC(C(=O)Nc2cnn(C(C)(C)C)c2)CC1 | 1467683 | [C][O][C][=Branch1][C][=O][C][C][C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=Ring1][=Branch2][C][C][Ring2][Ring1][C] | C16CCC7CC1.c15cnn8c1.C8(C)(C)C.C36=O.C47=O.CO3.N45 |
COc1ccc(OCCSc2ccccn2)cc1 | 981308 | [C][O][C][=C][C][=C][Branch1][=N][O][C][C][S][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][S] | c14ccc5cc1.c17ccccn1.C3C6.CO4.O35.S67 |
Cc1cccc(NC(=O)C(Sc2nnnn2C)C(C)C)c1C | 1058376 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][S][C][=N][N][=N][N][Ring1][Branch1][C][C][Branch1][C][C][C][=C][Ring2][Ring1][Ring2][C] | Cc1cccc5c1C.C3(=O)C4C(C)C.c16nnnn1C.N35.S46 |
CCC(CC)CNC(=O)N1CCN(c2ncccn2)CC1 | 1195666 | [C][C][C][Branch1][Ring1][C][C][C][N][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N] | N14CCN6CC1.CCC(C5)CC.c16ncccn1.C34=O.N35 |
Cc1ccc2nc(COc3ccccc3N)cn2c1 | 503180 | [C][C][C][=C][C][=N][C][Branch1][N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][N][Ring1][=C][C][=Ring2][Ring1][C] | Cc1ccc2nc6cn2c1.c15ccccc1N.C46.O45 |
Cc1cc(NC(=O)c2c(F)cccc2F)ccc1N1CCCC1=O | 115352 | [C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][=C][C][=C][Ring1][P][N][C][C][C][C][Ring1][Branch1][=O] | Cc1cc4ccc16.c15c(F)cccc1F.N16CCCC1=O.C35=O.N34 |
COC(=O)C1CCN(C(=O)C(C)Oc2ccc(F)cc2Cl)CC1 | 1877196 | [C][O][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl][C][C][Ring2][Ring1][Ring1] | c16ccc(F)cc1Cl.C17CCN4CC1.C4(=O)C5C.C37=O.CO3.O56 |
CCCOc1ccc(-c2nc3sc(C4CC4)nn3c2CO)cc1 | 844426 | [C][C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][=C][S][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][N][Ring1][Branch2][C][=Ring1][O][C][O][C][=C][Ring2][Ring1][Ring1] | c19nc2sc8nn2c17.c16ccc9cc1.CCC5.C18CC1.O56.C7O |
CCc1nnc(SCC(=O)Nc2cc(C)ccc2OC)n1N | 118354 | [C][C][C][=N][N][=C][Branch2][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][O][C][N][Ring2][Ring1][Ring1][N] | c16cc(C)ccc14.c17nnc8n1N.C5C3=O.CC7.S58.N36.O4C |
NC(=O)c1cc(S(=O)(=O)NC2CCCCC2)co1 | 84056 | [N][C][=Branch1][C][=O][C][=C][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][=C][O][Ring1][#C] | c15cc(S3(=O)=O)co1.C14CCCCC1.NC5=O.N34 |
O=C(N=c1[nH]ccn1Cc1ccccc1)c1ccncc1 | 801492 | [O][=C][Branch2][Ring1][C][N][=C][NH1][C][=C][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1] | O=C2N=c1[nH]ccn13.c14ccccc1.c12ccncc1.C34 |
c1ccc(C2(CNc3nccn4cnnc34)CC2)cc1 | 1079681 | [C][=C][C][=C][Branch2][Ring1][#Branch1][C][Branch1][S][C][N][C][=N][C][=C][N][C][=N][N][=C][Ring1][=Branch2][Ring1][Branch1][C][C][Ring1][=C][C][=C][Ring2][Ring1][Ring2] | c16nccn2cnnc12.c1ccc8cc1.C178CC1.C57.N56 |
Cc1cc(N2CCC(CCn3cccn3)CC2)n2nc(C)c(C)c2n1 | 1034615 | [C][C][C][=C][Branch2][Ring1][Ring2][N][C][C][C][Branch1][#Branch2][C][C][N][C][=C][C][=N][Ring1][Branch1][C][C][Ring1][=N][N][N][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][N][=Ring2][Ring1][Branch2] | Cc1cc4n2nc(C)c(C)c2n1.N14CCC6CC1.n15cccn1.C6C5 |
NC(=O)COC(=O)c1cn(Cc2ccccc2)nc1-c1ccccc1 | 156175 | [N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15cn6nc18.c17ccccc1.c18ccccc1.NC(=O)C4.C35=O.O34.C67 |
COc1ccc(C2=CCN(C(=O)c3cccc(C)n3)CC2)cc1 | 535198 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1][C][C][Ring1][#C][C][=C][Ring2][Ring1][Branch1] | c15ccc(C2=CCN4CC2)cc1.c16cccc(C)n1.C46=O.CO5 |
CC(CO)CNC(=O)CCc1cc(F)ccc1Br | 1546779 | [C][C][Branch1][Ring1][C][O][C][N][C][=Branch1][C][=O][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Br] | c14cc(F)ccc1Br.CC(C3)CO.C2(=O)CC4.N23 |
CCn1cc(Br)c(C(=O)Nc2ccc(C)cn2)n1 | 396527 | [C][C][N][C][=C][Branch1][C][Br][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=N][Ring1][#Branch1][=N][Ring1][S] | n16cc(Br)c5n1.c14ccc(C)cn1.C35=O.CC6.N34 |
CC(NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1 | 248385 | [C][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][=C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c1%11cccc8c1.c1%10ccccc1.CC6%10.C34=O.C59=O.C19CC1.N36.N47.C7%11.N58 |
O=C(NCc1ccccn1)c1c(O)nc2ccccn2c1=O | 199978 | [O][=C][Branch1][O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Branch1][C][O][N][=C][C][=C][C][=C][N][Ring1][=Branch1][C][Ring1][O][=O] | c15c(O)nc2ccccn2c1=O.c16ccccn1.O=C35.N34.C46 |
CNC(=O)c1cccc(OC(=O)c2cc(=O)[nH]c3ccccc23)c1 | 563339 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][=C][Ring2][Ring1][Ring2] | c18cc(=O)[nH]c2ccccc12.c17cccc6c1.C57=O.C48=O.CN5.O46 |
CC(C)(C)C(=O)CN(c1nccs1)S(=O)(=O)c1ccccc1 | 297223 | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][C][N][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | S3(=O)(=O)c1ccccc1.CC(C)(C)C(=O)C2.c14nccs1.N234 |
OC(COCc1cccs1)CN1CCc2ccc(Cl)cc2C1 | 1393620 | [O][C][Branch1][O][C][O][C][C][=C][C][=C][S][Ring1][Branch1][C][N][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][O] | N15CCc2ccc(Cl)cc2C1.OC(C3)C5.c16cccs1.O34.C46 |
CCC(=O)Nc1ccc(Cl)c(NC(=O)c2cccnc2)c1 | 31543 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][S] | c15ccc(Cl)c6c1.c17cccnc1.CCC3=O.C47=O.N35.N46 |
Cc1nc(CN2CCN(C(=O)c3ccoc3)CC2)cs1 | 416125 | [C][C][=N][C][Branch2][Ring1][#Branch1][C][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C][C][Ring1][=N][=C][S][Ring2][Ring1][Ring1] | N15CCN4CC1.Cc1nc7cs1.c16ccoc1.C46=O.C57 |
CC(C)CCNC(=O)c1cc(NC(=O)c2ccco2)n(C)n1 | 1820681 | [C][C][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][N][Branch1][C][C][N][=Ring1][=C] | c17cc6n(C)n1.CC(C)CC5.c18ccco1.C37=O.C48=O.N35.N46 |
O=C(Nc1nc(-c2cc3ccccc3o2)cs1)C1CC1 | 158018 | [O][=C][Branch2][Ring1][Branch2][N][C][=N][C][Branch1][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][=C][S][Ring1][=C][C][C][C][Ring1][Ring1] | c17cc2ccccc2o1.c15nc7cs1.O=C46.C16CC1.N45 |
Cc1oc(C(=O)Nc2cc(F)c(F)c(F)c2)cc1S(N)(=O)=O | 1308718 | [C][C][O][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][=Branch2][=C][C][=Ring1][P][S][Branch1][C][N][=Branch1][C][=O][=O] | Cc1oc5cc1S(N)(=O)=O.c14cc(F)c(F)c(F)c1.C35=O.N34 |
N#Cc1ccccc1OCC(=O)c1ccc2c(c1)OCCO2 | 164754 | [N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c15ccc2c(c1)OCCO2.N#Cc1ccccc14.C3C5=O.O34 |
CCn1ncc(-c2cc(C)c(C)cc2OC)c(CC#N)c1=O | 1711559 | [C][C][N][N][=C][C][Branch1][P][C][=C][C][Branch1][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][O][C][=C][Branch1][Ring2][C][C][#N][C][Ring2][Ring1][Ring1][=O] | n14ncc6c5c1=O.c16cc(C)c(C)cc13.C5C#N.CC4.O3C |
C#CC(OC(=O)c1cccc2c1OCCO2)C1CC1 | 1332386 | [C][#C][C][Branch2][Ring1][Ring2][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][O][Ring1][=Branch1][C][C][C][Ring1][Ring1] | c15cccc2c1OCCO2.C#CC46.C35=O.C16CC1.O34 |
O=C(CCCNC(=O)c1cccs1)Nc1cc(F)ccc1F | 300736 | [O][=C][Branch1][S][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F] | c15cc(F)ccc1F.O=C2CCC4.c16cccs1.C36=O.N34.N25 |
Cc1cnn(CCC(=O)Nc2ccc(Oc3ncccn3)cc2)c1 | 1236427 | [C][C][C][=N][N][Branch2][Ring1][O][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][O][C][=N][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][=N][C][=Ring2][Ring1][#Branch1] | c17ccc6cc1.Cc1cnn8c1.c15ncccn1.C8CC4=O.N47.O56 |
N#CC(NC(=O)c1nn(-c2ccccc2F)c2c1CCC2)C1CC1 | 954947 | [N][#C][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][=N][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][Ring1][N][C][C][C][Ring1][Branch1][C][C][C][Ring1][Ring1] | c15nn7c2c1CCC2.c17ccccc1F.N#CC46.C35=O.C16CC1.N34 |
O=C(Cc1ccc(Cl)cc1)Nc1nc(-c2ccccn2)cs1 | 177196 | [O][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][S][Ring1][O] | c15ccc(Cl)cc1.c14nc6cs1.c16ccccn1.O=C3C5.N34 |
CC(=O)NC(C(=O)Nc1ccc(OCC(F)(F)F)nc1)C(C)C | 601722 | [C][C][=Branch1][C][=O][N][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][N][=C][Ring1][N][C][Branch1][C][C][C] | C6(C3=O)C(C)C.c17ccc5nc1.C4C(F)(F)F.CC2=O.N26.N37.O45 |
CCn1c(SCc2nnc(-c3ccco3)o2)nnc1C1CC1 | 1778014 | [C][C][N][C][Branch2][Ring1][Ring1][S][C][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][O][Ring1][#Branch2][=N][N][=C][Ring1][P][C][C][C][Ring1][Ring1] | n15c7nnc19.c16nnc8o1.c18ccco1.C19CC1.CC5.S47.C46 |
Cc1c(C)n(Cc2ccccn2)c2ncnc(NCC(C)C)c12 | 184914 | [C][C][=C][Branch1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=N][C][=N][C][Branch1][Branch2][N][C][C][Branch1][C][C][C][=C][Ring2][Ring1][=Branch1][Ring1][O] | Cc1c(C)n5c2ncnc4c12.c16ccccn1.C3C(C)C.C56.N34 |
CS(=O)(=O)N1CCCCC1C(=O)OC1CCCCCC1 | 1702197 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C][C][C][C][C][Ring1][#Branch1] | N14CCCCC15.C13CCCCCC1.CS4(=O)=O.C25=O.O23 |
Cc1cccc(N2CCN(c3c(C)c(C)nc4ncnn34)CC2C)c1 | 281780 | [C][C][=C][C][=C][C][Branch2][Ring1][S][N][C][C][N][Branch2][Ring1][Ring2][C][=C][Branch1][C][C][C][Branch1][C][C][=N][C][=N][C][=N][N][Ring1][O][Ring1][Branch1][C][C][Ring1][P][C][=C][Ring2][Ring1][Branch2] | c15c(C)c(C)nc2ncnn12.N16CCN5CC1C.Cc1cccc6c1 |
CCCC(C)NS(=O)(=O)c1ccc2c(c1)CCN2 | 456790 | [C][C][C][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Ring1][=Branch1] | S4(=O)(=O)c1ccc2c(c1)CCN2.CCCC3C.N34 |
CCCC(C)(C)NC(=O)Cc1csc(-c2cccnc2)n1 | 811813 | [C][C][C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][Ring1][O] | CCCC4(C)C.c15csc6n1.c16cccnc1.C3(=O)C5.N34 |
COC(=O)c1ncn(CC(=O)NCc2ccc(Cl)cc2)n1 | 1122458 | [C][O][C][=Branch1][C][=O][C][N][=C][N][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][=Ring1][P] | c18ccc(Cl)cc1.c16ncn7n1.C7C4=O.C36=O.CO3.N45.C58 |
Cc1cc2cc(N)cnc2n1S(=O)(=O)c1ccccc1 | 1748760 | [C][C][=C][C][=C][C][Branch1][C][N][=C][N][=C][Ring1][#Branch1][N][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1cc2cc(N)cnc2n1S(=O)(=O)c1ccccc1 |
CNC(=O)NCC(=O)NCC1(c2ccccc2)CCCCCC1 | 1376249 | [C][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=N] | C189CCCCCC1.c19ccccc1.C6C5=O.C34=O.CN3.N46.N57.C78 |
CC(C)Cc1nnc2sc(-c3ccccc3N)nn12 | 470537 | [C][C][Branch1][C][C][C][C][=N][N][=C][S][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][N][Ring1][#C][Ring1][N] | c14nnc2sc5nn12.c15ccccc1N.CC(C)C4 |
O=C(CCCc1nc2ccccc2[nH]1)N1CCC2(CC1)OCCO2 | 645042 | [O][=C][Branch1][P][C][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | N13CCC2(CC1)OCCO2.c14nc2ccccc2[nH]1.O=C3CCC4 |
Cc1ccc(C(N)=O)c(OS(=O)(=O)c2cccs2)c1 | 651532 | [C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Branch1][S][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][=C][Ring2][Ring1][C] | O3S(=O)(=O)c1cccs1.Cc1ccc4c3c1.C4(N)=O |
O=C(NCc1coc2ccccc12)NC1CCOC2(CCCC2)C1 | 1461761 | [O][=C][Branch1][S][N][C][C][=C][O][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][C][C][O][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][Ring1][#Branch2] | C16CCOC2(CCCC2)C1.c17coc2ccccc12.O=C34.N35.C57.N46 |
Cc1nc(C(=O)NCc2noc(Cc3cccs3)n2)cs1 | 879787 | [C][C][=N][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=N][O][C][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][=N][Ring1][O][=C][S][Ring2][Ring1][Ring2] | Cc1nc6cs1.c17noc8n1.c19cccs1.C46=O.N45.C57.C89 |
Cn1cc(CNS(=O)(=O)c2ccccc2F)cn1 | 550681 | [C][N][C][=C][Branch2][Ring1][Ring1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=N][Ring1][P] | S4(=O)(=O)c1ccccc1F.Cn1cc5cn1.C35.N34 |
N#Cc1ccc(C(N)C(=O)NCc2cncnc2)cc1 | 1265127 | [N][#C][C][=C][C][=C][Branch2][Ring1][Ring1][C][Branch1][C][N][C][=Branch1][C][=O][N][C][C][=C][N][=C][N][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | N#Cc1ccc5cc1.c16cncnc1.C5(N)C3=O.N34.C46 |
COc1cc(C(=O)NCCc2cccs2)nc2c(C)cc(F)cc12 | 1024160 | [C][O][C][=C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][S][Ring1][Branch1][=N][C][=C][Branch1][C][C][C][=C][Branch1][C][F][C][=C][Ring2][Ring1][=Branch1][Ring1][Branch2] | c14cc6nc2c(C)cc(F)cc12.c17cccs1.C36=O.C5C7.CO4.N35 |
Cc1ccc(C(=O)Nc2cc(F)ccc2Cl)c(C)n1 | 1110869 | [C][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Cl][C][Branch1][C][C][=N][Ring2][Ring1][C] | Cc1ccc5c(C)n1.c14cc(F)ccc1Cl.C35=O.N34 |
O=C(Cc1n[nH]c2c(Cl)cccc12)Nc1cccc2cccnc12 | 1170009 | [O][=C][Branch2][Ring1][C][C][C][=N][NH1][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1][N][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1] | c15n[nH]c2c(Cl)cccc12.c14cccc2cccnc12.O=C3C5.N34 |
CCCc1nnc(NC(=O)N(C)Cc2ccccn2)s1 | 839678 | [C][C][C][C][=N][N][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][S][Ring1][P] | c17nnc6s1.c18ccccn1.CCC7.C34=O.N45C.N36.C58 |
Cc1ccccc1OCCC(=O)Nc1cccc(C(=O)NC2CC2)c1 | 247228 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][=C][Ring1][N] | Cc1ccccc16.c17cccc9c1.C5CC3=O.C49=O.C18CC1.O56.N37.N48 |
C#Cc1cccc(N(Cc2ccco2)C(=O)Cc2ccn(C)n2)c1 | 1542948 | [C][#C][C][=C][C][=C][C][Branch2][Ring1][O][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1][=C][Ring2][Ring1][=Branch1] | C#Cc1cccc5c1.c17ccn(C)n1.c16ccco1.C3(=O)C7.N345.C46 |
O=C(N1CCN(c2ncccn2)CC1)C1(c2ccccc2)CCC1 | 373586 | [O][=C][Branch2][Ring1][Ring1][N][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][#Branch2] | N13CCN4CC1.c14ncccn1.c16ccccc1.C156CCC1.O=C35 |
NS(=O)(=O)CCNC(=O)C1CNc2ccccc2O1 | 482161 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2] | C15CNc2ccccc2O1.NS(=O)(=O)CC4.C35=O.N34 |
Cc1ccc(C(=O)NCCNC(=O)c2ccco2)cc1 | 241182 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring2][Ring1][Ring1] | Cc1ccc8cc1.c17ccco1.C38=O.C5C6.C47=O.N35.N46 |
O=C(CCc1c[nH]c2ccccc12)N1CCCC1c1cccnc1 | 1629573 | [O][=C][Branch1][S][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1] | c14c[nH]c2ccccc12.N13CCCC15.c15cccnc1.O=C3CC4 |
Cc1cccc(S(=O)(=O)NCc2nc3cccnc3n2C(C)C)c1 | 627297 | [C][C][=C][C][=C][C][Branch2][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][Branch1][C][C][C][=C][Ring2][Ring1][#Branch1] | Cc1cccc(S5(=O)=O)c1.c17nc2cccnc2n16.C6(C)C.N45.C47 |
Cc1ccc(F)c(NC(=O)Cc2ccc3c(c2)OCCO3)c1 | 180620 | [C][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][=C][Ring2][Ring1][Branch1] | c16ccc2c(c1)OCCO2.Cc1ccc(F)c5c1.C4(=O)C6.N45 |
Cn1nc(CCC(=O)Nc2ccc(S(C)(=O)=O)cc2)ccc1=O | 1503070 | [C][N][N][=C][Branch2][Ring1][#Branch2][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][=C][C][Ring2][Ring1][Branch1][=O] | c14ccc(S(C)(=O)=O)cc1.Cn1nc5ccc1=O.C5CC3=O.N34 |
Cc1ccc(C2CCCN2C(=O)c2ccc(C)[nH]c2=O)cc1 | 1077545 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][NH1][C][Ring1][#Branch1][=O][C][=C][Ring2][Ring1][Branch1] | c14ccc(C)[nH]c1=O.Cc1ccc5cc1.C15CCCN13.C34=O |
Cc1cc(NCc2csc(-c3ccco3)n2)ccc1C(N)=O | 1076996 | [C][C][=C][C][Branch2][Ring1][Ring1][N][C][C][=C][S][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][Ring1][#Branch2][=C][C][=C][Ring2][Ring1][C][C][Branch1][C][N][=O] | Cc1cc5ccc16.c17csc8n1.c18ccco1.C6(N)=O.N45.C47 |
CC(C)Cc1ccc(S(=O)(=O)NCc2ccno2)cc1 | 1469166 | [C][C][Branch1][C][C][C][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=N][O][Ring1][Branch1][C][=C][Ring1][S] | c16ccc(S4(=O)=O)cc1.c15ccno1.CC(C)C6.N34.C35 |
O=C(CNC(=O)c1cccs1)Nc1ccncc1 | 232410 | [O][=C][Branch1][=C][C][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][N][C][=C][C][=N][C][=C][Ring1][=Branch1] | c15ccncc1.c16cccs1.O=C2C4.C36=O.N34.N25 |
CCc1nn(C)cc1NC(=O)N1CCC2CCCC21 | 1545928 | [C][C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][Branch1][Ring1][Branch2] | N14CCC2CCCC21.c16nn(C)cc15.C34=O.CC6.N35 |
O=C(NCC1CC1)C1CCCN(C(=O)C2CC2c2cccc(O)c2)C1 | 1879236 | [O][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Ring1][C][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][Ring2][Ring1][C] | C16CCCN4C1.c19cccc(O)c1.C17CC19.O=C36.C18CC1.C47=O.N35.C58 |
Cc1ccccc1C1(CNC(=O)NC2CCCCNC2=O)CC1 | 943216 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][N][C][C][C][C][C][N][C][Ring1][#Branch1][=O][C][C][Ring1][S] | C16CCCCNC1=O.Cc1ccccc18.C178CC1.C34=O.C57.N35.N46 |
Cc1cc(Sc2ncccn2)ccc1NC(=O)c1cnn(C)c1C | 938722 | [C][C][=C][C][Branch1][#Branch2][S][C][=N][C][=C][C][=N][Ring1][=Branch1][=C][C][=C][Ring1][=N][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C] | Cc1cc7ccc14.c15cnn(C)c1C.c16ncccn1.C35=O.S67.N34 |
C=CCOC(=O)C(C#N)c1nc2ccccc2nc1N1CCCC1 | 54743 | [C][=C][C][O][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][N][C][C][C][C][Ring1][Branch1] | c16nc2ccccc2nc15.C3(=O)C6C#N.N15CCCC1.C=CC4.O34 |
CC(OCC1CCCO1)C(=O)N1CCN(c2cc(C#N)ccn2)CC1 | 891481 | [C][C][Branch1][#Branch2][O][C][C][C][C][C][O][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][=N][C][=C][C][Branch1][Ring1][C][#N][=C][C][=N][Ring1][Branch2][C][C][Ring1][=C] | c16cc(C#N)ccn1.N13CCN6CC1.CC4C3=O.C17CCCO1.O45.C57 |
O=C(CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCC1 | 828362 | [O][=C][Branch2][Ring1][N][C][C][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][#C][N][C][C][C][Ring1][Ring2] | c15ccc(S4(=O)=O)cc1.N14CCCCC1.O=C3CC5.N13CCC1 |
CCn1cc(CNC(=O)c2cc(C)nc3onc(C)c23)cn1 | 478486 | [C][C][N][C][=C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=N][C][O][N][=C][Branch1][C][C][C][Ring1][O][=Ring1][=Branch1][C][=N][Ring2][Ring1][Ring2] | c16cc(C)nc2onc(C)c12.n17cc8cn1.C46=O.CC7.C58.N45 |
Cc1ccc(-c2noc(CS(=O)(=O)c3ccc(C)cc3)n2)cc1 | 362448 | [C][C][=C][C][=C][Branch2][Ring1][=C][C][=N][O][C][Branch2][Ring1][Ring2][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=N][Ring1][S][C][=C][Ring2][Ring1][=Branch1] | C4S(=O)(=O)c1ccc(C)cc1.Cc1ccc5cc1.c15noc4n1 |
CCCCN(CCO)C(=O)Nc1ccc(-n2cccn2)c(Cl)c1 | 1191766 | [C][C][C][C][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][Branch1][C][Cl][=C][Ring1][N] | c17ccc8c(Cl)c1.n18cccn1.CCCC5.N356.C6CO.C34=O.N47 |
CC(=O)N1CCC(c2cnc(C(=O)NC3CCCC3)cn2)CC1 | 1026412 | [C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][#Branch1][C][=C][N][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][=N][Ring1][=C][C][C][Ring2][Ring1][Ring2] | N14CCC8CC1.c18cnc7cn1.C16CCCC1.CC4=O.C57=O.N56 |
CCOc1c(O)c(Cl)cc2c1C(c1ccc[nH]1)NCC2 | 1754377 | [C][C][O][C][=C][Branch1][C][O][C][Branch1][C][Cl][=C][C][=C][Ring1][Branch2][C][Branch1][Branch2][C][=C][C][=C][NH1][Ring1][Branch1][N][C][C][Ring1][O] | c14c(O)c(Cl)cc2c1C(c1ccc[nH]1)NCC2.CC3.O34 |
COc1ccccc1C#CCNC(=O)c1ccccc1SC | 1753788 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C] | c13ccccc1C#CC4.c15ccccc16.C25=O.CO3.N24.S6C |
Cc1cccc2sc(NC(=O)C(C)NC(=O)c3cccs3)nc12 | 1652383 | [C][C][=C][C][=C][C][S][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][=N][C][Ring2][Ring1][=Branch1][=Ring2][Ring1][C] | Cc1cccc2sc7nc12.C4(=O)C6C.c18cccs1.C58=O.N47.N56 |
COC1CCCC1OC(=O)c1cc(C)n(C(C)C)c1C | 1689772 | [C][O][C][C][C][C][C][Ring1][Branch1][O][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=Ring1][=Branch2][C] | c15cc(C)n6c1C.C13CCCC14.C25=O.C6(C)C.CO3.O24 |
CNC(=O)c1ccc(OC)c(NC(=O)NCc2ccco2)c1 | 790819 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][#C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][=C][Ring2][Ring1][C] | c19ccc6c8c1.c1%10ccco1.C39=O.C45=O.CN3.O6C.N48.N57.C7%10 |
CCCCn1ncc(-c2ccc(C)cc2)c(CO)c1=O | 1142640 | [C][C][C][C][N][N][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=C][Branch1][Ring1][C][O][C][Ring1][#C][=O] | n13ncc5c4c1=O.c15ccc(C)cc1.CCCC3.C4O |
COc1cccc(CNCC(=O)N2CCCc3ccccc32)c1 | 1330941 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][N][C][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=C][Ring2][Ring1][Branch1] | N14CCCc2ccccc21.c15cccc8c1.C7C4=O.CO5.C68.N67 |
CC(NC(=O)Cc1ccc[nH]1)c1cccc(N2CCCC2=O)c1 | 1336660 | [C][C][Branch1][=C][N][C][=Branch1][C][=O][C][C][=C][C][=C][NH1][Ring1][Branch1][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][Ring1][N] | c16cccc7c1.N17CCCC1=O.c15ccc[nH]1.C3(=O)C5.CC46.N34 |
COc1cc(C)ccc1S(=O)(=O)NCCn1ncccc1=O | 218239 | [C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][N][=C][C][=C][C][Ring1][=Branch1][=O] | c12cc(C)ccc1S4(=O)=O.n15ncccc1=O.C3C5.CO2.N34 |
Cc1cc(NC(=O)NCC(=O)NC2CC2)ccc1Br | 652893 | [C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][=C][C][=C][Ring1][P][Br] | Cc1cc7ccc1Br.C6C5=O.C34=O.C18CC1.N37.N46.N58 |
O=C(Nc1ccc2c(c1)CCC2)C1CCCN1C(=O)C1CC1 | 982696 | [O][=C][Branch1][P][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][Ring1][Ring1] | c15ccc2c(c1)CCC2.C16CCCN14.O=C36.C47=O.C17CC1.N35 |
CNC(=O)COC(=O)c1sc(-c2ccccc2)nc1C | 158689 | [C][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][S][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=Ring1][O][C] | c16sc7nc1C.c17ccccc1.C4(=O)C5.C36=O.CN4.O35 |
COc1ccc(OC)c(-c2nc3ccc(CO)cn3c2N)c1 | 1071360 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][Ring1][C][N][=C][C][=C][C][Branch1][Ring1][C][O][=C][N][Ring1][Branch2][C][=Ring1][O][N][=C][Ring2][Ring1][Ring2] | c17nc2ccc6cn2c1N.c14ccc5c7c1.CO4.O5C.C6O |
CC(=O)Nc1cc(NC(=O)NCCC(=O)N(C)C)ccc1C | 650099 | [C][C][=Branch1][C][=O][N][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Ring1][P][C] | c17cc8ccc1C.C6CC5=O.CC2=O.C34=O.N5(C)C.N27.N38.N46 |
CCN(C(=O)Nc1ccn(CCOC)n1)C1CCCCC1 | 1156510 | [C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][=C][N][Branch1][Branch1][C][C][O][C][N][=Ring1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1] | c16ccn8n1.C17CCCCC1.N257.C23=O.C8C4.CC5.N36.O4C |
CCCNC(=O)Nc1ccccc1Cc1nc(-c2ccncc2)no1 | 1524337 | [C][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][O][Ring1][O] | c16ccccc18.c17nc9no1.c19ccncc1.CCC5.C34=O.N35.N46.C78 |
O=C(NCc1ccc(C(F)(F)F)cc1)c1scc2c1OCO2 | 1173863 | [O][=C][Branch2][Ring1][Branch1][N][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][S][C][=C][C][=Ring1][Branch1][O][C][O][Ring1][Branch1] | c15scc2c1OCO2.c16ccc7cc1.C7(F)(F)F.O=C35.N34.C46 |
CC(O)(CNC(=O)c1cnc2ccccc2n1)c1ccccc1 | 961105 | [C][C][Branch1][C][O][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15cnc2ccccc2n1.c16ccccc1.CC6(O)C4.C35=O.N34 |
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