SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CCc1ccc(-c2nc3sc(C4CCCO4)nn3c2C#N)cc1 | 843986 | [C][C][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][=C][S][C][Branch1][Branch2][C][C][C][C][O][Ring1][Branch1][=N][N][Ring1][#Branch2][C][=Ring1][=N][C][#N][C][=C][Ring2][Ring1][Branch1] | c17nc2sc6nn2c1C#N.c15ccc7cc1.C16CCCO1.CC5 |
COc1ccc(C(=O)c2nccn2C)cc1NC(C)=O | 1248205 | [C][O][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][C][=N][C][=C][N][Ring1][Branch1][C][C][=C][Ring1][=C][N][C][Branch1][C][C][=O] | c14ccc7cc15.c16nccn1C.C67=O.C3(C)=O.CO4.N35 |
O=C1OC2CC1N(C(=O)c1c(F)cccc1Cl)C2 | 1081248 | [O][=C][O][C][C][C][Ring1][Branch1][N][Branch1][P][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][C][Ring1][#C] | O=C1OC2CC1N3C2.c14c(F)cccc1Cl.C34=O |
COC(=O)c1ccc(NC(=O)CCCc2nc(C)no2)cc1 | 623007 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][C][C][=N][C][Branch1][C][C][=N][O][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | c16ccc5cc1.C4(=O)CCC7.c17nc(C)no1.C36=O.CO3.N45 |
CC(C)Cn1cnc2sc3c(c2c1=O)CCCC3 | 9632 | [C][C][Branch1][C][C][C][N][C][=N][C][S][C][=C][Branch1][Branch2][C][=Ring1][Branch1][C][Ring1][=Branch2][=O][C][C][C][C][Ring1][=Branch2] | n14cnc2sc3c(c2c1=O)CCCC3.CC(C)C4 |
COCc1ccccc1CNC(=O)C(C)n1cncn1 | 409375 | [C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=N][C][=N][Ring1][Branch1] | c16ccccc17.C2(=O)C5C.n15cncn1.CO3.C36.C47.N24 |
CCCNC(=O)c1cc2nc(-c3ccccc3)cc(C)n2n1 | 60750 | [C][C][C][N][C][=Branch1][C][=O][C][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][C][C][N][Ring1][=N][N][=Ring1][S] | c16cc2nc7cc(C)n2n1.c17ccccc1.CCC5.C46=O.N45 |
COCc1ccc(C(=O)Oc2ccc(OC)cc2)o1 | 1535356 | [C][O][C][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][O][Ring1][S] | c15ccc6cc1.c18ccc7o1.C37=O.CO4.C48.O35.O6C |
Cc1cc(NC(=O)c2ccc(S(=O)(=O)N(C)C3CC3)cc2)no1 | 202729 | [C][C][=C][C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Ring1][Ring1][C][=C][Ring1][=C][=N][O][Ring2][Ring1][=Branch1] | c18ccc(S5(=O)=O)cc1.Cc1cc6no1.C48=O.N57C.C17CC1.N46 |
Cc1nc(CN(C)C(=O)Nc2ccc(OC(C)C)cc2F)cs1 | 730633 | [C][C][=N][C][Branch2][Ring1][N][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][F][=C][S][Ring2][Ring1][=Branch1] | c18ccc6cc1F.Cc1nc9cs1.N37C.C34=O.C5(C)C.C79.N48.O56 |
CC(=O)c1nc2ccc(F)cc2n1-c1ccncc1 | 1104595 | [C][C][=Branch1][C][=O][C][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1] | c13nc2ccc(F)cc2n14.c14ccncc1.CC3=O |
C=CCC(=O)Nc1nc(CC(=O)OCC)cs1 | 747268 | [C][=C][C][C][=Branch1][C][=O][N][C][=N][C][Branch1][=Branch2][C][C][=Branch1][C][=O][O][C][C][=C][S][Ring1][O] | c15nc6cs1.C=CCC3=O.C6C2=O.N35.O24.C4C |
CC(Oc1ccc(F)cc1)C(=O)NCc1ccco1 | 284351 | [C][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1] | c14ccc(F)cc1.CC3C2=O.c16ccco1.O34.N25.C56 |
COC1CCCC1OC(=O)C1CCN(C(=O)c2ccoc2)CC1 | 946528 | [C][O][C][C][C][C][C][Ring1][Branch1][O][C][=Branch1][C][=O][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C][C][Ring1][=N] | C17CCN4CC1.C15CCCC16.c18ccoc1.C37=O.C48=O.CO5.O36 |
COc1cc(F)cc(CNC(=O)NCCC2CC2)c1 | 1448741 | [C][O][C][=C][C][Branch1][C][F][=C][C][Branch1][#C][C][N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Ring1][=C][Ring1][P] | c15cc9cc(F)c1.C34=O.C7C8.C18CC1.CO5.C69.N36.N47 |
Cc1cccc(NC(=O)c2cccc(OCc3nnnn3C)c2)n1 | 1499440 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][O][O][C][C][=N][N][=N][N][Ring1][Branch1][C][=C][Ring1][=C][=N][Ring2][Ring1][#Branch1] | Cc1cccc7n1.c18cccc6c1.c19nnnn1C.C48=O.N47.O56.C59 |
O=C(CN1CCOCC1C1CC1)Nc1nc2ccc(F)cc2s1 | 1374469 | [O][=C][Branch1][#C][C][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1][N][C][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][Ring1][#Branch2] | c15nc2ccc(F)cc2s1.N14CCOCC16.O=C3C4.C16CC1.N35 |
CN(C)C(=O)NCCN(CCNC(=O)N(C)C)C(=O)N(C)C | 108314 | [C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=N][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C] | CN1C.C13=O.C8C9.N69%10.C%10C2.C45=O.N5(C)C.C67=O.N7(C)C.N38.N42 |
CCC(=O)Nc1cc(N2CCCC2)c(N)cc1Cl | 613219 | [C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=C][Branch1][C][N][C][=C][Ring1][N][Cl] | c14cc5c(N)cc1Cl.N15CCCC1.CCC3=O.N34 |
COc1cccc(C2CC(O)=Nc3c2cnn3Cc2ccccc2)c1 | 701519 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][C][C][Branch1][C][O][=N][C][=C][Ring1][#Branch1][C][=N][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][#Branch1] | c14cccc(C2CC(O)=Nc3c2cnn35)c1.c16ccccc1.CO4.C56 |
Cc1nc2ccc(NC(=O)CCc3cccnc3)cc2s1 | 192205 | [C][C][=N][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][P][S][Ring2][Ring1][Ring2] | Cc1nc2ccc5cc2s1.c16cccnc1.C4(=O)CC6.N45 |
CCCCN1C(=O)C(=c2sc3ncnn3c2=O)c2ccccc21 | 133531 | [C][C][C][C][N][C][=Branch1][C][=O][C][=Branch1][=C][=C][S][C][=N][C][=N][N][Ring1][Branch1][C][Ring1][Branch2][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring1] | CCCCN1C(=O)C(=c2sc3ncnn3c2=O)c2ccccc21 |
CCS(=O)(=O)c1ccc(-c2cc(C#N)c(C)o2)cc1 | 1144148 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][C][=C][C][Branch1][Ring1][C][#N][=C][Branch1][C][C][O][Ring1][Branch2][C][=C][Ring1][=C] | CCS(=O)(=O)c1ccc3cc1.c13cc(C#N)c(C)o1 |
CCc1nonc1NC(=O)COc1c(C)cc(C)cc1C | 182583 | [C][C][C][=N][O][N][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][O][C][=C][Branch1][C][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C] | c14c(C)cc(C)cc1C.c16nonc15.C2(=O)C3.CC6.N25.O34 |
CCc1nc(CNc2cccc(N3CCOC3=O)c2C)cs1 | 1289891 | [C][C][C][=N][C][Branch2][Ring1][=Branch1][C][N][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][O][C][Ring1][Branch1][=O][=C][Ring1][N][C][=C][S][Ring2][Ring1][Ring2] | c15cccc8c1C.c16nc7cs1.N18CCOC1=O.CC6.C47.N45 |
CC(Nc1cccc2c1OCCO2)C(=O)Nc1ccc(Cl)cn1 | 754170 | [C][C][Branch1][S][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][O][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1] | c16cccc2c1OCCO2.c15ccc(Cl)cn1.CC4C3=O.N46.N35 |
NC(=O)CC1CCN(C(=O)NC2CCSc3ccccc32)CC1 | 1683572 | [N][C][=Branch1][C][=O][C][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][C][Ring2][Ring1][Ring1] | N5C1CCSc2ccccc21.C16CCN4CC1.NC(=O)C6.C45=O |
O=C(c1ccc(C#CCCO)cc1F)N1CCCC1 | 1639089 | [O][=C][Branch1][P][C][=C][C][=C][Branch1][=Branch1][C][#C][C][C][O][C][=C][Ring1][O][F][N][C][C][C][C][Ring1][Branch1] | c13ccc(C#CCCO)cc1F.N12CCCC1.O=C23 |
COC(=O)NCC(=O)Nc1ncc(Cc2ccccc2Cl)s1 | 753205 | [C][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][S][Ring1][=N] | c19ccccc1Cl.c17ncc8s1.C6C5=O.C34=O.CO3.N46.N57.C89 |
Cc1cc(NCC(=O)NCc2ccccc2F)ccc1C(=O)N(C)C | 1150231 | [C][C][=C][C][Branch2][Ring1][C][N][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][C][=C][Ring2][Ring1][Ring1][C][=Branch1][C][=O][N][Branch1][C][C][C] | Cc1cc7ccc18.c19ccccc1F.C5C3=O.C48=O.N4(C)C.N57.N36.C69 |
Cc1ccc(NC(=O)c2cncc(Br)c2)c(O)c1 | 13856 | [C][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][Branch1][C][O][=C][Ring1][P] | Cc1ccc4c(O)c1.c15cncc(Br)c1.C35=O.N34 |
Cc1ccccc1NC(=O)N1CCC(n2cnc3cccnc32)CC1 | 444598 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][Branch1][=C][N][C][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][C][C][Ring1][#C] | n17cnc2cccnc21.Cc1ccccc16.N15CCC7CC1.C45=O.N46 |
CC(=O)Nc1cc(C(=O)Nc2cc(C)cc3cccnc23)ccc1F | 1741516 | [C][C][=Branch1][C][=O][N][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][=C][C][=C][N][=C][Ring1][O][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Ring2][F] | c17cc(C)cc2cccnc12.c16cc8ccc1F.CC4=O.C58=O.N46.N57 |
COc1ccc(-c2cc(CC#N)c(C3CC3)o2)cc1OC | 1711679 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=C][C][Branch1][Ring2][C][C][#N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][O][Ring1][O][C][=C][Ring1][P][O][C] | c14ccc8cc15.c18cc6c7o1.C6C#N.C17CC1.CO4.O5C |
O=C(COc1ccccc1)Nc1cc(Cl)ccc1-n1cccn1 | 1653627 | [O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][=C][C][=N][Ring1][Branch1] | c15cc(Cl)ccc16.c14ccccc1.n16cccn1.O=C2C3.O34.N25 |
CN(Cc1ccccc1Cl)c1ccc2nnc(C3CCCO3)n2n1 | 1078591 | [C][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][=C][C][=N][N][=C][Branch1][Branch2][C][C][C][C][O][Ring1][Branch1][N][Ring1][#Branch2][N][=Ring1][=C] | c15ccc2nnc7n2n1.c16ccccc1Cl.C17CCCO1.CN45.C46 |
COc1cc(NC(=O)C2CN(C(C)=O)C2)cc(OC)c1OC | 1866284 | [C][O][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][Ring1][#Branch1][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][C][O][C] | c15cc8cc6c17.C19CN4C1.C39=O.C4(C)=O.CO5.N38.O6C.O7C |
N#Cc1cccc(NC(=O)c2cc3n(n2)CCCO3)c1 | 1394534 | [N][#C][C][=C][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][C][O][Ring1][#Branch1][=C][Ring2][Ring1][C] | c16cc2n(n1)CCCO2.N#Cc1cccc5c1.C46=O.N45 |
CC1CN(C(=O)NCc2ccc(C#N)cc2)CCO1 | 615928 | [C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][C][O][Ring2][Ring1][C] | c16ccc(C#N)cc1.CC1CN3CCO1.C34=O.N45.C56 |
O=C(Nc1nncs1)NC(CO)Cc1c[nH]c2ccccc12 | 951674 | [O][=C][Branch1][=Branch2][N][C][=N][N][=C][S][Ring1][Branch1][N][C][Branch1][Ring1][C][O][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1] | c17c[nH]c2ccccc12.c16nncs1.C5(C7)CO.O=C34.N36.N45 |
O=C1NCCc2ccc(NS(=O)(=O)Cc3ccc(F)cc3)cc21 | 966652 | [O][=C][N][C][C][C][=C][C][=C][Branch2][Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][C][Ring2][Ring1][=Branch1] | O=C1NCCc2ccc5cc21.c16ccc(F)cc1.S4(=O)(=O)C6.N45 |
Cc1cc(C(=O)NCC(=O)Nc2c(C)nsc2C)n(C)n1 | 1820791 | [C][C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][=N][S][C][=Ring1][=Branch1][C][N][Branch1][C][C][N][=Ring2][Ring1][Ring2] | Cc1cc7n(C)n1.c16c(C)nsc1C.C5C4=O.C37=O.N35.N46 |
CC(C)(C)OC(=O)n1c(=O)[nH]c2ccc(Br)cc21 | 1010337 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][=Branch1][C][=O][NH1][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Ring1][O] | C3(=O)n1c(=O)[nH]c2ccc(Br)cc21.CC4(C)C.O34 |
O=C(CCc1cc(Cl)cs1)NC1c2ccccc2CC1O | 1333570 | [O][=C][Branch1][=N][C][C][C][=C][C][Branch1][C][Cl][=C][S][Ring1][=Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][O] | N3C1c2ccccc2CC1O.c14cc(Cl)cs1.O=C3CC4 |
CS(=O)(=O)c1coc(C(=O)C2CCCCC2)c1 | 1533708 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][O][C][Branch1][=N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][=N] | CS(=O)(=O)c1coc3c1.C14CCCCC1.C34=O |
CCNC(=O)CCn1ccn2nc(-c3ccc(C)c(C)c3)cc2c1=O | 908558 | [C][C][N][C][=Branch1][C][=O][C][C][N][C][=C][N][N][=C][Branch1][#C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][C][=C][Ring1][=N][C][Ring1][P][=O] | n16ccn2nc7cc2c1=O.c17ccc(C)c(C)c1.C4(=O)CC6.CC5.N45 |
COc1ccc(NC(=O)COc2ccccc2)cn1 | 125435 | [C][O][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][Ring1][P] | c15ccc7cn1.c16ccccc1.C3(=O)C4.CO5.N37.O46 |
COCCn1c(C)cc(C(=O)COc2ccc(F)cc2F)c1C | 819564 | [C][O][C][C][N][C][Branch1][C][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][=C][Ring2][Ring1][C][C] | n17c(C)cc6c1C.c15ccc(F)cc1F.C6(=O)C4.C3C7.CO3.O45 |
CCN(CCO)c1ncnc(Nc2nc3c(C)cccc3s2)c1N | 539424 | [C][C][N][Branch1][Ring2][C][C][O][C][=N][C][=N][C][Branch2][Ring1][C][N][C][=N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][S][Ring1][#Branch2][=C][Ring1][P][N] | c18nc2c(C)cccc2s1.c16ncnc7c1N.N456.C5CO.CC4.N78 |
O=C(NC(c1ccccc1)c1ccco1)c1ccc2[nH]cnc2c1 | 832233 | [O][=C][Branch2][Ring1][Ring2][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][=C][NH1][C][=N][C][Ring1][Branch1][=C][Ring1][=Branch2] | c15ccc2[nH]cnc2c1.c17ccccc1.c16ccco1.O=C35.C467.N34 |
Cc1nn(C(C)C)c(C)c1NC(=O)Cc1cn(C)c2ccccc12 | 895916 | [C][C][=N][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][=C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | c16cn(C)c2ccccc12.Cc1nn5c(C)c14.C3(=O)C6.C5(C)C.N34 |
Cc1ccc(C(=O)Nc2ccc3c(c2)nc(C(C)(C)C)n3C)nc1 | 1361716 | [C][C][=C][C][=C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][N][Ring1][#Branch2][C][N][=C][Ring2][Ring1][#Branch1] | c15ccc2c(c1)nc7n2C.Cc1ccc6nc1.C7(C)(C)C.C46=O.N45 |
N#Cc1ccc(C(=O)Nc2ccnn2C2CCCC2)cc1 | 239490 | [N][#C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][Ring1][Branch1][C][=C][Ring2][Ring1][Ring1] | N#Cc1ccc5cc1.c14ccnn16.C16CCCC1.C35=O.N34 |
CC(C)c1noc(CCCNC(=O)N2CCc3ccccc32)n1 | 824449 | [C][C][Branch1][C][C][C][=N][O][C][Branch2][Ring1][=Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=N][Ring2][Ring1][Ring2] | N15CCc2ccccc21.c17noc8n1.C8CC6.CC7C.C45=O.N46 |
Cc1cc(C)c(C)c(S(=O)(=O)NCC(O)c2ccsc2)c1C | 835444 | [C][C][=C][C][Branch1][C][C][=C][Branch1][C][C][C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][=C][S][C][=Ring1][Branch1][=C][Ring2][Ring1][Ring2][C] | Cc1cc(C)c(C)c(S4(=O)=O)c1C.c15ccsc1.C3C5O.N34 |
CCN(CC1CC1)C(=O)C1CCN(c2ccc(Cl)cc2)C1=O | 950213 | [C][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][C][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][N][=O] | C16CCN8C1=O.c18ccc(Cl)cc1.N345.C17CC1.C36=O.CC4.C57 |
Cc1cc(C)c(C(=O)N2CCCC(C(=O)N3CCCCCC3)C2)[nH]1 | 1083416 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][C][Ring1][#C][NH1][Ring2][Ring1][#Branch1] | Cc1cc(C)c6[nH]1.N14CCCC7C1.N15CCCCCC1.C46=O.C57=O |
CN(CCCc1ccco1)S(=O)(=O)c1csc(C(N)=O)c1 | 148436 | [C][N][Branch1][O][C][C][C][C][=C][C][=C][O][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][S][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][Branch2] | S3(=O)(=O)c1csc4c1.c15ccco1.C2CC5.CN23.C4(N)=O |
Cc1noc(COCC(=O)Nc2ccc3nc(C(C)(C)C)[nH]c3c2)n1 | 1073987 | [C][C][=N][O][C][Branch2][Ring1][S][C][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][NH1][C][Ring1][=Branch2][=C][Ring1][=N][=N][Ring2][Ring1][Branch2] | c17ccc2nc9[nH]c2c1.Cc1noc8n1.C6C4=O.C9(C)(C)C.C58.O56.N47 |
O=C1CC(c2cccc(OC3CCCC3)c2)c2c[nH]nc2N1 | 1798236 | [O][=C][C][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][O][C][C][C][C][C][Ring1][Branch1][=C][Ring1][N][C][=C][NH1][N][=C][Ring1][Branch1][N][Ring2][Ring1][Branch1] | O=C1CC(c2cccc5c2)c2c[nH]nc2N1.C14CCCC1.O45 |
O=C(NCc1cccc(Cl)c1)c1ccc2c(c1)nc1n2CCOC1 | 1780308 | [O][=C][Branch1][=C][N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][N][Ring1][=Branch1][C][C][O][C][Ring1][=Branch1] | c15ccc2c(c1)nc1n2CCOC1.c16cccc(Cl)c1.O=C35.N34.C46 |
O=C(Cc1csc(Cc2ccccn2)n1)NCc1ccccc1 | 565928 | [O][=C][Branch2][Ring1][Ring2][C][C][=C][S][C][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][Ring1][N][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15csc6n1.c17ccccn1.c18ccccc1.O=C3C5.C67.N34.C48 |
COc1ccc(NS(=O)(=O)c2cccc(C(C)=O)c2)cc1Cl | 156057 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring1][Cl] | S4(=O)(=O)c1cccc6c1.c13ccc5cc1Cl.C6(C)=O.CO3.N45 |
CCNC(=O)C1CC(=O)N(c2ccccc2CC)C1 | 1608175 | [C][C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][=C] | C15CC(=O)N7C1.c17ccccc16.C35=O.CC4.N34.C6C |
Cc1cc(C(=O)NCC(C(C)C)N2CCOCC2)c(C)s1 | 563954 | [C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][Branch1][=Branch1][C][Branch1][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][=C][Branch1][C][C][S][Ring2][Ring1][Ring2] | Cc1cc6c(C)s1.C4C5C(C)C.N15CCOCC1.C36=O.N34 |
CC1CCC(C(N)=O)CN1C(=O)Cn1ccc(N)n1 | 719875 | [C][C][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][N][Ring1][=Branch2][C][=Branch1][C][=O][C][N][C][=C][C][Branch1][C][N][=N][Ring1][=Branch1] | CC1CCC3CN12.n14ccc(N)n1.C2(=O)C4.C3(N)=O |
COc1ccc(-n2nc(C(C)=O)c(C(C)=O)c2C)cc1 | 274613 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][N][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Ring1][O][C][C][=C][Ring2][Ring1][C] | n16nc4c5c1C.c13ccc6cc1.C4(C)=O.C5(C)=O.CO3 |
CC1CN(C(=O)c2ccn(C)c2)c2ccccc2O1 | 1366807 | [C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][=C][N][Branch1][C][C][C][=Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring2][Ring1][C] | CC1CN3c2ccccc2O1.c14ccn(C)c1.C34=O |
CC(C)Cc1nnc(NC(=O)c2ccccc2OCC(N)=O)s1 | 1804980 | [C][C][Branch1][C][C][C][C][=N][N][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Branch1][C][N][=O][S][Ring2][Ring1][Ring1] | c17ccccc15.c18nnc6s1.CC(C)C8.C4C(N)=O.C37=O.N36.O45 |
O=C(CC1CCCO1)NCCN1CCCS1(=O)=O | 815924 | [O][=C][Branch1][=Branch2][C][C][C][C][C][O][Ring1][Branch1][N][C][C][N][C][C][C][S][Ring1][Branch1][=Branch1][C][=O][=O] | N14CCCS1(=O)=O.C15CCCO1.O=C2C5.C3C4.N23 |
Cc1ccc2c(=O)c(CN3CCOCC3)c(C)[nH]c2c1C | 314110 | [C][C][=C][C][=C][C][=Branch1][C][=O][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][=C][Branch1][C][C][NH1][C][Ring1][#C][=C][Ring2][Ring1][Ring1][C] | Cc1ccc2c(=O)c5c(C)[nH]c2c1C.N14CCOCC1.C45 |
Cc1cnn(CCC(=O)N(CC(F)(F)F)c2nc(C)cs2)c1 | 1579215 | [C][C][C][=N][N][Branch2][Ring1][=N][C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1][C][=Ring2][Ring1][Branch1] | Cc1cnn6c1.c15nc(C)cs1.C6CC3=O.C4C(F)(F)F.N345 |
O=C1CCc2cc(OC(=O)c3csc(-c4ccco4)n3)ccc2N1 | 589112 | [O][=C][C][C][C][=C][C][Branch2][Ring1][=Branch1][O][C][=Branch1][C][=O][C][=C][S][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][Ring1][#Branch2][=C][C][=C][Ring2][Ring1][Ring1][N][Ring2][Ring1][#Branch1] | O=C1CCc2cc6ccc2N1.c17csc8n1.c18ccco1.C57=O.O56 |
Cn1ccc(NC(=O)N2CCN(CC(=O)NC3CC3)CC2)n1 | 1050922 | [C][N][C][=C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][C][Ring1][=N][=N][Ring2][Ring1][Branch1] | N15CCN7CC1.Cn1ccc8n1.C7C6=O.C45=O.C19CC1.N48.N69 |
CC(Oc1ccccc1C#N)C(=O)N(C)c1ccccc1 | 76432 | [C][C][Branch1][N][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14ccccc1C#N.c15ccccc1.CC3C2=O.N25C.O34 |
Cc1ccc(NC(=O)NCCO)c(-c2nc(C3CC3)no2)c1 | 1214593 | [C][C][=C][C][=C][Branch1][#Branch2][N][C][=Branch1][C][=O][N][C][C][O][C][Branch1][#C][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][O][Ring1][Branch2][=C][Ring2][Ring1][Branch1] | Cc1ccc7c9c1.c19nc8no1.C45=O.C6CO.C18CC1.N47.N56 |
COc1cc(C(=O)OC2CCCC2OC)cc(Cl)c1OC | 946609 | [C][O][C][=C][C][Branch1][#C][C][=Branch1][C][=O][O][C][C][C][C][C][Ring1][Branch1][O][C][=C][C][Branch1][C][Cl][=C][Ring1][P][O][C] | c16cc8cc(Cl)c17.C14CCCC15.C38=O.CO6.O34.O5C.O7C |
CN(C)S(=O)(=O)c1ccc2c(c1)CCN2CCc1ccncc1 | 232344 | [C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Ring1][=Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1] | S4(=O)(=O)c1ccc2c(c1)CCN23.c15ccncc1.CN4C.C3C5 |
CCCOc1ncccc1CNC(=O)Nc1cc(C)ccc1F | 858116 | [C][C][C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][F] | c17cc(C)ccc1F.c15ncccc18.CCC4.C23=O.O45.C68.N26.N37 |
COc1cccc(CNC(=O)CC(C)(C)C)c1OC | 1651896 | [C][O][C][=C][C][=C][C][Branch1][S][C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#C][O][C] | c13cccc6c14.C2(=O)CC(C)(C)C.CO3.C56.N25.O4C |
Cn1cc(C(=O)NC2CCCN(S(C)(=O)=O)C2)ccc1=O | 1478673 | [C][N][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][#Branch2][C][=C][C][Ring2][Ring1][Ring1][=O] | Cn1cc6ccc1=O.C15CCCN4C1.S4(C)(=O)=O.C36=O.N35 |
O=C(OCC(=O)N1CCCC1)c1ccc2ncsc2c1 | 1769032 | [O][=C][Branch1][=C][O][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][N][=C][S][C][Ring1][Branch1][=C][Ring1][=Branch2] | c16ccc2ncsc2c1.N14CCCC1.C5C4=O.O=C36.O35 |
CN1C(=O)C2CCCCN2c2ccc(C(=O)N3CCOCC3)cc21 | 350475 | [C][N][C][=Branch1][C][=O][C][C][C][C][C][N][Ring1][=Branch1][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][=C][Ring2][Ring1][#Branch1] | CN1C(=O)C2CCCCN2c2ccc5cc21.N14CCOCC1.C45=O |
CCc1nncn1CCNC(=O)Nc1cccc(OC(F)F)c1C | 1719219 | [C][C][C][=N][N][=C][N][Ring1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][F][F][=C][Ring1][#Branch2][C] | c16cccc4c1C.c18nncn17.O4C(F)F.C7C5.C23=O.CC8.N25.N36 |
COc1ccc(F)cc1NC(=O)NCC(=O)NCC(F)(F)F | 1424375 | [C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][Branch1][C][F][Branch1][C][F][F] | c15ccc(F)cc18.C7C(F)(F)F.C6C4=O.C23=O.CO5.N28.N36.N47 |
CCOC(=O)Cc1csc(NC(=O)COC)n1 | 67314 | [C][C][O][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][=Branch2][N][C][=Branch1][C][=O][C][O][C][=N][Ring1][O] | c17csc6n1.C2(=O)C7.C3(=O)C5.CC4.O24.N36.O5C |
CC(C)C(C#N)NC(=O)C#Cc1ccc2c(c1)OCO2 | 1460783 | [C][C][Branch1][C][C][C][Branch1][Ring1][C][#N][N][C][=Branch1][C][=O][C][#C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | C3(=O)C#Cc1ccc2c(c1)OCO2.CC(C)C4C#N.N34 |
CCC(C)C(=O)CSc1ncn(-c2ccccc2)n1 | 1342374 | [C][C][C][Branch1][C][C][C][=Branch1][C][=O][C][S][C][N][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][O] | CCC(C)C(=O)C3.c15ncn4n1.c14ccccc1.S35 |
COC(=O)C(C)NS(=O)(=O)N1CCCCC1 | 566465 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1] | N3S(=O)(=O)N1CCCCC1.C2(=O)C3C.CO2 |
Cn1cc(Cl)c(C(=O)N2CCCN(C(=O)OC(C)(C)C)CC2)n1 | 1014231 | [C][N][C][=C][Branch1][C][Cl][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=C][=N][Ring2][Ring1][=Branch1] | N14CCCN5CC1.Cn1cc(Cl)c7n1.C6(C)(C)C.C47=O.C35=O.O36 |
O=C(Nc1ccncc1)c1ccc(=O)n(Cc2cccc(F)c2)c1 | 157632 | [O][=C][Branch1][#Branch2][N][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][=C][C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=Ring1][#C] | c15ccc(=O)n6c1.c17cccc(F)c1.c14ccncc1.O=C35.N34.C67 |
O=C(NCC1Cn2nnc(-c3ccoc3)c2CO1)c1ccc[nH]1 | 1497516 | [O][=C][Branch2][Ring1][=Branch2][N][C][C][C][N][N][=N][C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][=C][Ring1][#Branch2][C][O][Ring1][=C][C][=C][C][=C][NH1][Ring1][Branch1] | C17Cn2nnc8c2CO1.c18ccoc1.c16ccc[nH]1.O=C46.N45.C57 |
Cc1ccccc1NC(=O)N1CCN(Cc2ccccc2)CC1 | 331440 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N] | Cc1ccccc16.N14CCN5CC1.c17ccccc1.C34=O.N36.C57 |
O=C(Nc1cccc(OC(F)(F)F)c1)c1cn[nH]c1 | 467236 | [O][=C][Branch2][Ring1][Branch1][N][C][=C][C][=C][C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][C][C][=N][NH1][C][=Ring1][Branch1] | c14cccc3c1.O3C(F)(F)F.c15cn[nH]c1.O=C25.N24 |
N#CCCSc1nc2ccccc2c(=O)n1Cc1ccccc1 | 124227 | [N][#C][C][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16nc2ccccc2c(=O)n14.c15ccccc1.N#CCC3.S36.C45 |
COc1ccc(CNC(=O)c2cn(-c3ccccc3)nn2)cc1 | 421297 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][O][C][=C][Ring2][Ring1][Branch1] | c15ccc8cc1.c17cn9nn1.c19ccccc1.C47=O.CO5.C68.N46 |
Cc1nc(N(C)C)cc(N2CCN(S(C)(=O)=O)CC2)n1 | 451073 | [C][C][=N][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][C][Branch2][Ring1][Ring1][N][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2][=N][Ring2][Ring1][Ring1] | Cc1nc4cc5n1.N15CCN3CC1.S3(C)(=O)=O.N4(C)C |
Cc1ccc(CC(NC(=O)C2CCCO2)c2ccccn2)cc1 | 1895929 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc7cc1.c16ccccn1.C15CCCO1.C7C46.C35=O.N34 |
COc1cccc(C(N)=O)c1OCCOc1ccccc1 | 1858439 | [C][O][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2][O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14cccc7c15.c16ccccc1.C7(N)=O.C2C3.CO4.O25.O36 |
COCCNC(=O)CNC(=O)c1ccccc1F | 76258 | [C][O][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c17ccccc1F.C2(=O)C6.C4C5.C37=O.CO4.N25.N36 |
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