SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
Cc1noc(CCCC(=O)NC2(c3ccc(F)cc3)CCC2)n1 | 891940 | [C][C][=N][O][C][Branch2][Ring1][N][C][C][C][C][=Branch1][C][=O][N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][Ring1][O][=N][Ring2][Ring1][=Branch1] | c17ccc(F)cc1.Cc1noc6n1.C6CCC4=O.C157CCC1.N45 |
Cc1cccc(C)c1-n1nnnc1SCc1nc(C)c(C)o1 | 804021 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][N][=N][N][=C][Ring1][Branch1][S][C][C][=N][C][Branch1][C][C][=C][Branch1][C][C][O][Ring1][#Branch1] | Cc1cccc(C)c14.c13nc(C)c(C)o1.n14nnnc15.S25.C23 |
CC(CN1CCCC1=O)NC(=O)NCc1cc(-c2ccccc2)no1 | 778366 | [C][C][Branch1][#Branch2][C][N][C][C][C][C][Ring1][Branch1][=O][N][C][=Branch1][C][=O][N][C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O] | N17CCCC1=O.c18cc9no1.c19ccccc1.CC5C7.C34=O.N35.N46.C68 |
COc1cc(F)c(NC(=O)c2cnc3ccc(C)cn23)cc1F | 1395847 | [C][O][C][=C][C][Branch1][C][F][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][N][=C][C][=C][C][Branch1][C][C][=C][N][Ring1][#Branch2][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2][F] | c17cnc2ccc(C)cn12.c15cc(F)c6cc1F.C47=O.CO5.N46 |
Cc1nc(N(C)C)nc(C)c1NC(=O)Cc1ccccc1 | 1498752 | [C][C][=N][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][C][Branch1][C][C][=C][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1nc3nc(C)c14.c15ccccc1.C2(=O)C5.N3(C)C.N24 |
COC(=O)CSc1nnc(Cc2cccs2)n1C | 138771 | [C][O][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][N][Ring1][O][C] | c17nnc5n1C.c16cccs1.C3(=O)C4.CO3.S47.C56 |
Nc1ncn(CC(=O)N2CCCC2c2cccnc2)n1 | 502324 | [N][C][N][=C][N][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][N][=Ring2][Ring1][Ring1] | Nc1ncn4n1.N13CCCC15.c15cccnc1.C4C3=O |
O=C(NCCn1ccnc1)c1ccc(NC(=O)c2ccco2)cc1 | 340503 | [O][=C][Branch1][O][N][C][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][=C] | c18ccc6cc1.n19ccnc1.c17ccco1.O=C38.C5C9.C47=O.N35.N46 |
Cc1nn(C)c(=O)c(C(=O)NCc2ccc(-n3ccnc3)cc2)c1C | 1125310 | [C][C][=N][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring1][O][=C][Ring2][Ring1][#Branch1][C] | Cc1nn(C)c(=O)c6c1C.c17ccc8cc1.n18ccnc1.C46=O.N45.C57 |
Nc1ccc(F)c2ccnc(C(=O)NC3(c4ccccc4)CC3)c12 | 1530859 | [N][C][=C][C][=C][Branch1][C][F][C][=C][C][=N][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][=C][Ring2][Ring1][#Branch1][Ring2][Ring1][C] | Nc1ccc(F)c2ccnc7c12.c18ccccc1.C168CC1.C57=O.N56 |
Cc1noc(CCC(=O)NC(C)(C)c2cccc(Cl)c2)n1 | 1184636 | [C][C][=N][O][C][Branch2][Ring1][#Branch2][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][Ring2][Ring1][Ring2] | c16cccc(Cl)c1.Cc1noc5n1.C5CC3=O.C46(C)C.N34 |
Nc1cc(F)ccc1C(=O)OCC(=O)NCc1ccccc1Cl | 154764 | [N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | Nc1cc(F)ccc16.c17ccccc1Cl.C4C3=O.C26=O.O24.N35.C57 |
Cc1ccc2[nH]nc(C(=O)NCCc3cccc(F)c3)c2c1 | 438166 | [C][C][=C][C][=C][NH1][N][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Ring1][P][=C][Ring2][Ring1][Branch1] | Cc1ccc2[nH]nc6c2c1.c17cccc(F)c1.C46=O.C5C7.N45 |
Cn1cc(NC(=O)Nc2ccc(Cl)cc2Cl)cn1 | 1831206 | [C][N][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=N][Ring1][P] | c16ccc(Cl)cc1Cl.Cn1cc5cn1.C34=O.N35.N46 |
COC(=O)C(C)NC(=O)C(c1ccccc1)c1ccccc1 | 47876 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15ccccc1.c16ccccc1.C2(=O)C4C.C3(=O)C56.CO2.N34 |
O=C(Oc1ccc(Cl)cc1)c1cc(C2CC2)[nH]n1 | 653666 | [O][=C][Branch1][=N][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][NH1][N][=Ring1][Branch2] | c14ccc(Cl)cc1.c15cc6[nH]n1.O=C35.C16CC1.O34 |
CCNc1nnc(-c2cccn(CC(C)C)c2=O)s1 | 1249290 | [C][C][N][C][=N][N][=C][Branch2][Ring1][C][C][=C][C][=C][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Ring1][#Branch2][=O][S][Ring1][S] | c16cccn5c1=O.c14nnc6s1.C5C(C)C.CC3.N34 |
COC(=O)c1cc(Cl)c(NC(=O)c2ccccn2)cc1OC | 547294 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][S][O][C] | c18cc(Cl)c6cc15.c17ccccn1.C38=O.C47=O.CO3.N46.O5C |
O=c1oc(-c2ccccc2)nn1CC(O)COc1ccccc1F | 948500 | [O][=C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][Ring1][O][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | O=c1oc6nn15.c14ccccc1F.c16ccccc1.C5C(O)C3.O34 |
CC(=O)c1ccc(NC(=O)c2cccc3c2OC(C)C(=O)N3)cc1C | 1327294 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][Branch2][C][=C][Ring2][Ring1][Branch1][C] | c17cccc2c1OC(C)C(=O)N2.c16ccc5cc1C.CC6=O.C47=O.N45 |
O=C(CNC(c1ccccc1)C(F)(F)F)N1CCc2[nH]ncc2C1 | 1237601 | [O][=C][Branch2][Ring1][=Branch1][C][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][N][C][C][C][NH1][N][=C][C][=Ring1][Branch1][C][Ring1][=Branch2] | N13CCc2[nH]ncc2C1.C56C(F)(F)F.c16ccccc1.O=C3C4.N45 |
CCC(C)c1ccccc1OCc1nc(N)nc(C)c1C(=O)NC | 898808 | [C][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=N][C][Branch1][C][N][=N][C][Branch1][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C] | c16nc(N)nc(C)c15.c17ccccc14.CCC7C.C25=O.O34.C36.N2C |
NC(=O)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 | 154836 | [N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=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][Ring1] | S3(=O)(=O)c1cccc5c1.C14CCN3CC1.C5(F)(F)F.NC4=O |
COCc1cccc(CNC(=O)Nc2ccccc2-n2cccn2)c1 | 642712 | [C][O][C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=N][Ring1][Branch1][=C][Ring2][Ring1][=Branch1] | c18cccc9c1.c17ccccc1%10.n1%10cccn1.C34=O.CO5.C58.C69.N36.N47 |
COCC(C)NC(=O)Nc1ccc2c(ccn2CC(C)C)c1 | 1192825 | [C][O][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][N][C][=C][N][Ring1][Branch1][C][C][Branch1][C][C][C][=C][Ring1][=N] | c17ccc2c(ccn28)c1.C5C6C.C8C(C)C.C34=O.CO5.N36.N47 |
COc1ccc(CC(=O)N(C)c2ccccn2)cc1 | 1085530 | [C][O][C][=C][C][=C][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][P] | c14ccc6cc1.c15ccccn1.C6C3=O.N35C.CO4 |
COCCn1nnnc1C(C(C)C)N1CCc2ccccc21 | 86645 | [C][O][C][C][N][N][=N][N][=C][Ring1][Branch1][C][Branch1][=Branch1][C][Branch1][C][C][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | N14CCc2ccccc21.n15nnnc16.C46C(C)C.C3C5.CO3 |
COCCN1CCN(Cc2cccnc2C)CC1=O | 1541167 | [C][O][C][C][N][C][C][N][Branch1][O][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][C][Ring1][=C][=O] | N15CCN4CC1=O.c16cccnc1C.C3C5.CO3.C46 |
N#Cc1ccsc1NC(=O)Cc1csc(-c2ccccc2)n1 | 180771 | [N][#C][C][C][=C][S][C][=Ring1][Branch1][N][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O] | N#Cc1ccsc14.c15csc6n1.c16ccccc1.C3(=O)C5.N34 |
Cc1ccc(F)c(NC(=O)CN(C)c2ncnc3[nH]cnc23)c1 | 630827 | [C][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=N][C][=N][C][NH1][C][=N][C][Ring1][=Branch2][=Ring1][Branch1][=C][Ring2][Ring1][=Branch1] | c16ncnc2[nH]cnc12.Cc1ccc(F)c7c1.C4(=O)C5.N56C.N47 |
CCc1nc2n(n1)CCCC2NC(=O)c1ncoc1-c1cccs1 | 1304227 | [C][C][C][N][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][C][C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][=C][O][C][=Ring1][Branch1][C][=C][C][=C][S][Ring1][Branch1] | c15nc2n(n1)CCCC2N3.c14ncoc16.c16cccs1.C34=O.CC5 |
CCn1cc(S(=O)(=O)Nc2cnn(Cc3cccc(C)c3)c2)cn1 | 63837 | [C][C][N][C][=C][Branch2][Ring1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=N][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=Ring1][=N][C][=N][Ring2][Ring1][=Branch1] | n16cc(S4(=O)=O)cn1.c18cccc(C)c1.c15cnn7c1.CC6.N45.C78 |
CCC(=O)Nc1[nH]nc2c1c(C)nn2Cc1cccc(OC)c1 | 955229 | [C][C][C][=Branch1][C][=O][N][C][NH1][N][=C][C][=Ring1][Branch1][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2] | c15[nH]nc2c1c(C)nn26.c17cccc4c1.CCC3=O.N35.C67.O4C |
COCCCNC(=O)N(C)Cc1cnc(C)s1 | 676820 | [C][O][C][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][N][=C][Branch1][C][C][S][Ring1][=Branch1] | c17cnc(C)s1.C4CC5.C23=O.N36C.CO4.N25.C67 |
CC(=O)Oc1ccc(C(=O)c2c(F)c(F)c(F)c(F)c2F)cc1 | 581723 | [C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][#Branch2][F][C][=C][Ring2][Ring1][Ring1] | c16c(F)c(F)c(F)c(F)c1F.c14ccc5cc1.CC3=O.C56=O.O34 |
CN(C)C(=O)C1CCCN1C(=O)c1ccc2[nH]cnc2c1 | 460250 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][NH1][C][=N][C][Ring1][Branch1][=C][Ring1][=Branch2] | c16ccc2[nH]cnc2c1.C15CCCN14.CN3C.C35=O.C46=O |
OCCCNc1cc(-c2cccnc2)nc(-c2ccncc2)n1 | 1766323 | [O][C][C][C][N][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][C] | c14cc5nc6n1.c15cccnc1.c16ccncc1.OCCC3.N34 |
Cn1cccc1C1CCCCCN1C(=O)c1cnns1 | 961663 | [C][N][C][=C][C][=C][Ring1][Branch1][C][C][C][C][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][N][=N][S][Ring1][Branch1] | C14CCCCCN12.Cn1cccc14.c13cnns1.C23=O |
Cc1cc(C(=O)OC(C)C(=O)Nc2ccc(C#N)cc2)c(C)s1 | 113344 | [C][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][=C][Branch1][C][C][S][Ring2][Ring1][=Branch1] | c16ccc(C#N)cc1.Cc1cc7c(C)s1.C5(C)C4=O.C37=O.O35.N46 |
CS(=O)(=O)Nc1ccc(-c2noc(-c3ccncc3)n2)cc1 | 450743 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][C][C][=N][O][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][Ring1][O][C][=C][Ring1][P] | c15ccc6cc1.c16noc7n1.c17ccncc1.CS4(=O)=O.N45 |
O=C(c1ccc(-n2ccnn2)cc1)N1CCC2(CC1)OCCO2 | 1343233 | [O][=C][Branch2][Ring1][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=N][Ring1][Branch1][C][=C][Ring1][O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | N13CCC2(CC1)OCCO2.c14ccc5cc1.n15ccnn1.O=C34 |
NC(=O)c1cccc(NC(=O)c2ccccc2C(=O)c2ccccc2)c1 | 822275 | [N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][#Branch1] | c15cccc4c1.c16ccccc17.c18ccccc1.NC5=O.C36=O.C78=O.N34 |
Cn1c(=O)n(C)c2cc(C(O)C3CCCCC3)c(Cl)cc21 | 1673377 | [C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][Branch1][=N][C][Branch1][C][O][C][C][C][C][C][C][Ring1][=Branch1][=C][Branch1][C][Cl][C][=C][Ring1][#C][Ring2][Ring1][Ring2] | Cn1c(=O)n(C)c2cc5c(Cl)cc21.C14CCCCC1.C45O |
Cc1cccc(NC(=O)N2CCNC(=O)CC2c2ccccc2)c1C | 1847644 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][#Branch1][C] | N14CCNC(=O)CC16.Cc1cccc5c1C.c16ccccc1.C34=O.N35 |
CCCC(C)CC(=O)Oc1ccc(-n2ccnn2)cc1 | 1367926 | [C][C][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=N][Ring1][Branch1][C][=C][Ring1][O] | CCCC(C)CC3=O.c14ccc5cc1.n15ccnn1.O34 |
CC(C)(C)OC(=O)NCC1CCCN(c2cnccn2)C1 | 1745843 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][C][N][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][C][Ring1][N] | C18CCCN7C1.c17cnccn1.CC5(C)C.C34=O.O35.N46.C68 |
c1ccc2sc(CNC3CCc4ncnn4C3)nc2c1 | 954280 | [C][=C][C][=C][S][C][Branch1][S][C][N][C][C][C][C][=N][C][=N][N][Ring1][Branch1][C][Ring1][=Branch2][=N][C][Ring1][S][=C][Ring2][Ring1][Ring2] | c1ccc2sc7nc2c1.C16CCc2ncnn2C1.C57.N56 |
COc1cc2c(cc1OC)CN(C(=O)c1cnn(C(C)(C)C)c1)CC2 | 643745 | [C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=N][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=Ring1][=Branch2][C][C][Ring2][Ring1][Branch1] | c14cc2c(cc15)CN3CC2.c16cnn7c1.C7(C)(C)C.C36=O.CO4.O5C |
Cc1ccc(C(=O)NCCc2cccnc2)c(C)c1 | 1786408 | [C][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Ring1][C] | Cc1ccc5c(C)c1.c16cccnc1.C35=O.C4C6.N34 |
COc1ccc(OC)c(Nc2nc3ccccc3n3nnnc23)c1 | 47466 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][Branch1][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][=N][N][=C][Ring1][=N][Ring1][Branch1][=C][Ring2][Ring1][=Branch1] | c16nc2ccccc2n2nnnc12.c14ccc5c7c1.CO4.O5C.N67 |
COCC(=O)N1CC2CN(Cc3cccnc3)C(=O)C2C1 | 1516659 | [C][O][C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][=N][C][Ring1][S] | N14CC2CN6C(=O)C2C1.c17cccnc1.C5C4=O.CO5.C67 |
O=C(CCC1CCCO1)N1CC=C(c2c[nH]c3ccccc23)CC1 | 1633255 | [O][=C][Branch1][#Branch2][C][C][C][C][C][C][O][Ring1][Branch1][N][C][C][=C][Branch1][=C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][Ring1][#C] | N14CC=C(c2c[nH]c3ccccc23)CC1.O=C4CC5.C15CCCO1 |
Cc1cccc(OCC(=O)Nc2ccc(N)cn2)c1C | 976953 | [C][C][=C][C][=C][C][Branch2][Ring1][Ring1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][N][C][=N][Ring1][#Branch1][=C][Ring2][Ring1][C][C] | Cc1cccc5c1C.c16ccc(N)cn1.C4C3=O.O45.N36 |
COc1ccc(C(=O)Nc2nc3ccc(F)cn3n2)c(C)c1 | 1902182 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][N][=C][C][=C][C][Branch1][C][F][=C][N][Ring1][#Branch1][N][=Ring1][#Branch2][C][Branch1][C][C][=C][Ring2][Ring1][Ring2] | c16nc2ccc(F)cn2n1.c15ccc7c(C)c1.C47=O.CO5.N46 |
Cc1cnc(C(=O)NC2CCc3ccccc32)cn1 | 245303 | [C][C][=C][N][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=N][Ring2][Ring1][C] | N4C1CCc2ccccc21.Cc1cnc5cn1.C45=O |
O=C(CNC(=O)c1ccc(Br)cc1)Nc1nccs1 | 696007 | [O][=C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][C][=N][C][=C][S][Ring1][Branch1] | c16ccc(Br)cc1.c15nccs1.O=C2C4.C36=O.N34.N25 |
CCc1n[nH]c(C(=O)N2CCc3sccc3C2C)c1C | 307611 | [C][C][C][=N][NH1][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2][C][=C][Ring1][P][C] | N14CCc2sccc2C1C.c16n[nH]c5c1C.C45=O.CC6 |
O=C(NCC(O)c1cccnc1)c1cc(CN2CCOCC2)on1 | 920732 | [O][=C][Branch1][#C][N][C][C][Branch1][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][=C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][O][N][=Ring1][N] | c18cccnc1.c16cc7on1.N15CCOCC1.C4C8O.O=C36.N34.C57 |
C[S+]([O-])c1ccc(NC(=O)NC(CO)c2ccccc2)cc1 | 1234366 | [C][S+1][Branch1][C][O-1][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | C[S+]([O-])c1ccc6cc1.c17ccccc1.C57CO.C34=O.N36.N45 |
CN(C(=O)NCc1ccnn1C)C1CCCCC1 | 624656 | [C][N][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][C][C][Ring1][=Branch1] | c16ccnn1C.C15CCCCC1.CN25.C23=O.N34.C46 |
CC(C)(O)CCc1cccc(C(=O)N2CCCC2c2ccccn2)c1 | 1874479 | [C][C][Branch1][C][C][Branch1][C][O][C][C][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring2][Ring1][Ring1] | c15cccc4c1.CC(C)(O)CC5.N13CCCC16.c16ccccn1.C34=O |
O=C(NC1CC1)C1CCCN1C(=O)Nc1ccc(F)cc1F | 1565706 | [O][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] | c15ccc(F)cc1F.C17CCCN13.O=C27.C16CC1.C34=O.N26.N45 |
CNc1nnc(SCc2ccccc2F)s1 | 150191 | [C][N][C][=N][N][=C][Branch1][N][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][S][Ring1][=C] | c15ccccc1F.c14nnc6s1.CN4.S36.C35 |
O=C(Cc1ccc(F)cc1)NC1CC(O)C(CO)C1 | 1901843 | [O][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][C][Branch1][C][O][C][Branch1][Ring1][C][O][C][Ring1][Branch2] | c15ccc(F)cc1.C13CC4C(O)C1.O=C2C5.N23.C4O |
CCc1ccc(NC(=O)CC2c3ccccc3C=CN2C(C)=O)cc1 | 1790648 | [C][C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][Ring1][#Branch2][C][Branch1][C][C][=O][C][=C][Ring2][Ring1][#Branch1] | C4(=O)CC1c2ccccc2C=CN15.c17ccc6cc1.C5(C)=O.CC7.N46 |
COCCOc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1 | 1606999 | [C][O][C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][=C][Ring2][Ring1][Ring2] | c17ccc9cc1.N14CCN8CC1.c18ccccc1.C5C6.C49=O.CO5.O67 |
C=CCN(Cc1cccc(OC)c1)C(=O)c1occc1C | 752612 | [C][=C][C][N][Branch1][=C][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=Branch1][C][=O][C][O][C][=C][C][=Ring1][Branch1][C] | c17cccc3c1.c16occc1C.C=CC4.N245.C26=O.C57.O3C |
CC(C)c1c(C(=O)N2CCC(C(N)=O)CC2)cnn1-c1ccccn1 | 600857 | [C][C][Branch1][C][C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch2][C][=N][N][Ring1][S][C][=C][C][=C][C][=N][Ring1][=Branch1] | c16c5cnn17.N13CCC4CC1.c17ccccn1.CC6C.C35=O.C4(N)=O |
O=C(Nc1ccncc1F)N1CCCC1c1ccco1 | 1549432 | [O][=C][Branch1][O][N][C][=C][C][=N][C][=C][Ring1][=Branch1][F][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][O][Ring1][Branch1] | c14ccncc1F.N13CCCC15.c15ccco1.O=C23.N24 |
Cc1nn(-c2ccc(NC(=O)C(C)C)cc2)c(C)c1Cl | 395774 | [C][C][=N][N][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][=C][Ring1][N][C][Branch1][C][C][=C][Ring2][Ring1][C][Cl] | Cc1nn5c(C)c1Cl.c15ccc4cc1.C3(=O)C(C)C.N34 |
Cc1cc2nc(C)c(CCC(=O)N3CCCC(O)C3)c(C)n2n1 | 965553 | [C][C][C][=C][N][=C][Branch1][C][C][C][Branch2][Ring1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][O][C][Ring1][#Branch1][=C][Branch1][C][C][N][Ring2][Ring1][Ring1][N][=Ring2][Ring1][=Branch1] | Cc1cc2nc(C)c5c(C)n2n1.N14CCCC(O)C1.C5CC4=O |
Cn1nc(NC(=O)Cc2ccccc2)c2cccnc21 | 1511531 | [C][N][N][=C][Branch1][#C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring2][Ring1][Ring1] | Cn1nc4c2cccnc21.c15ccccc1.C3(=O)C5.N34 |
CS(=O)(=O)Nc1ccc(OC(=O)c2cccs2)cc1 | 670280 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=N][O][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring1][=C] | c16ccc4cc1.c17cccs1.CS5(=O)=O.C37=O.N56.O34 |
CCCC1CN(C(=O)c2ccc3nnnn3c2)CC1NC(C)=O | 1239782 | [C][C][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][=C][C][=N][N][=N][N][Ring1][Branch1][C][=Ring1][=Branch2][C][C][Ring1][S][N][C][Branch1][C][C][=O] | c17ccc2nnnn2c1.C18CN4CC16.CCC8.C47=O.C5(C)=O.N56 |
CCC(C)NC(=O)Cn1c(=O)ccn(Cc2ccccc2C)c1=O | 451515 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C][=O] | n15c(=O)ccn6c1=O.c17ccccc1C.CCC4C.C3(=O)C5.N34.C67 |
O=C(Nc1ccc(C(F)(F)F)cc1)N1CCN2C(=O)NCC2C1 | 1076685 | [O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][N][C][C][N][C][=Branch1][C][=O][N][C][C][Ring1][=Branch1][C][Ring1][#Branch2] | N14CCN2C(=O)NCC2C1.c15ccc6cc1.C6(F)(F)F.O=C34.N35 |
COc1c(F)cc(NC(=O)NCc2cccc3cccnc23)cc1F | 926636 | [C][O][C][=C][Branch1][C][F][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1][F] | c19cccc2cccnc12.c16c(F)cc8cc1F.C45=O.CO6.N48.N57.C79 |
O=C(c1ccc(-c2ccccc2Cl)o1)N1CC(c2ccccn2)C1 | 1918645 | [O][=C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][O][Ring1][N][N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][#Branch2] | c16ccccc1Cl.c14ccc6o1.c15ccccn1.N13CC5C1.O=C34 |
CN(CCn1cccn1)c1ncnc2scc(-c3ccccc3)c12 | 1478936 | [C][N][Branch1][#Branch2][C][C][N][C][=C][C][=N][Ring1][Branch1][C][=N][C][=N][C][S][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][=Ring1][O] | c15ncnc2scc7c12.c17ccccc1.n16cccn1.CN45.C4C6 |
COC(=O)Cc1nc(-c2cc(N)ccc2F)cs1 | 1899983 | [C][O][C][=Branch1][C][=O][C][C][=N][C][Branch1][=N][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][F][=C][S][Ring1][=N] | c15cc(N)ccc1F.c14nc5cs1.C3(=O)C4.CO3 |
Nc1ccc(NC(=O)COc2cccc(F)c2)c(Cl)c1 | 352986 | [N][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Branch1][C][Cl][=C][Ring2][Ring1][Ring1] | Nc1ccc6c(Cl)c1.c15cccc(F)c1.C3(=O)C4.N36.O45 |
Cc1occc1CNC(=O)Nc1ccc(OCC2CCOCC2)cc1 | 1019691 | [C][C][O][C][=C][C][=Ring1][Branch1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][O][O][C][C][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][=C] | c18ccc6cc1.Cc1occc1%10.C19CCOCC1.C34=O.C7%10.N37.N48.O56.C59 |
CCSc1ccccc1C(=O)Nc1ccccn1 | 96518 | [C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1] | c16ccccc15.c14ccccn1.C25=O.CC3.S36.N24 |
NC(=O)C1CCN(c2ccccc2NC(=O)CNC(=O)C2CC2)CC1 | 888801 | [N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][Ring2][Ring1][=Branch1] | C18CCN6CC1.c16ccccc17.C3(=O)C5.NC8=O.C49=O.C19CC1.N37.N45 |
Cc1ccccc1NS(=O)(=O)c1cc(F)cc(F)c1 | 285369 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2] | S2(=O)(=O)c1cc(F)cc(F)c1.Cc1ccccc13.N23 |
Cc1nn(C)c2nc(C3CC3)cc(C(=O)NCC3CCC3)c12 | 1807890 | [C][C][=N][N][Branch1][C][C][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Ring2][=C][Ring2][Ring1][Branch1][Ring1][P] | Cc1nn(C)c2nc8cc6c12.C17CCC1.C18CC1.C46=O.N45.C57 |
Cc1cc(C(F)(F)F)nc(CCNC(=O)Nc2cccs2)n1 | 1879521 | [C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][C][Branch1][S][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][S][Ring1][Branch1][=N][Ring2][Ring1][Branch1] | Cc1cc7nc8n1.c16cccs1.C7(F)(F)F.C8C5.C34=O.N35.N46 |
CN(C(=O)c1c[nH]nc1-c1cccc(Cl)c1)C1CC1 | 1297165 | [C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][NH1][N][=C][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][C][Ring1][Ring1] | c15cccc(Cl)c1.c14c[nH]nc15.CN23.C24=O.C13CC1 |
COCc1cc2n[nH]c(=O)n2c(-c2cnccn2)n1 | 614473 | [C][O][C][C][=C][C][=N][NH1][C][=Branch1][C][=O][N][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][=N][Ring1][S] | c14cc2n[nH]c(=O)n2c5n1.c15cnccn1.CO3.C34 |
Cc1ccccc1OC(C)C(=O)Nc1cccc(C(=O)NC(C)C)c1 | 272136 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][Ring1][N] | Cc1ccccc15.c17cccc8c1.C4(C)C2=O.C38=O.C6(C)C.O45.N27.N36 |
COc1ccc(C(O)CNc2ncccc2C(F)(F)F)cc1OC | 1456815 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][Branch1][C][O][C][N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring2][Ring1][Ring2][O][C] | c13ccc7cc14.c16ncccc18.C7(O)C5.C8(F)(F)F.CO3.N56.O4C |
O=C(Cn1cnc2ncccc2c1=O)NCCc1ccc(F)cc1 | 1786921 | [O][=C][Branch1][P][C][N][C][=N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][N][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | n15cnc2ncccc2c1=O.c16ccc(F)cc1.O=C3C5.C4C6.N34 |
COC(=O)c1cc(Cn2cnc(C3CCC3)cc2=O)oc1C | 1343989 | [C][O][C][=Branch1][C][=O][C][C][=C][Branch2][Ring1][Ring1][C][N][C][=N][C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][=C][C][Ring1][#Branch2][=O][O][C][=Ring1][P][C] | n16cnc8cc1=O.c15cc7oc1C.C18CCC1.C45=O.CO4.C67 |
CCc1nc(CC)c2c(=O)[nH]ccc2c1C(=O)OC | 1036380 | [C][C][C][=N][C][Branch1][Ring1][C][C][=C][C][=Branch1][C][=O][NH1][C][=C][C][Ring1][#Branch1][=C][Ring1][=N][C][=Branch1][C][=O][O][C] | c15nc6c2c(=O)[nH]ccc2c14.C34=O.CC5.C6C.O3C |
Cc1cc(F)c(S(=O)(=O)NC(C)CC2CCOC2)cc1F | 1747054 | [C][C][=C][C][Branch1][C][F][=C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][C][O][C][Ring1][Branch1][C][=C][Ring2][Ring1][Ring1][F] | Cc1cc(F)c(S4(=O)=O)cc1F.C15CCOC1.C3(C)C5.N34 |
CCN(C(=O)COc1cccc(-n2ccnc2)c1)C1CC1 | 1215552 | [C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][=C][Ring1][O][C][C][C][Ring1][Ring1] | c15cccc8c1.n18ccnc1.C3(=O)C4.N367.C17CC1.CC6.O45 |
CCc1ccccc1NC(=O)NCc1cccc(C(N)=O)c1 | 1103847 | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2] | c17ccccc15.c18cccc6c1.C23=O.C6(N)=O.CC7.N25.N34.C48 |
O=C(Nc1cccnc1)C1CC2OCCC2N(C(=O)c2ccco2)C1 | 1492369 | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][C][O][C][C][C][Ring1][Branch1][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][Ring1][S] | C17CC2OCCC2N4C1.c15cccnc1.c16ccco1.O=C37.C46=O.N35 |
CC(C)N(CCC#N)Cc1cccc(Br)c1 | 567946 | [C][C][Branch1][C][C][N][Branch1][Branch1][C][C][C][#N][C][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] | c15cccc(Br)c1.C3CC#N.CC2C.N234.C45 |
O=C(NCCOCC1CCCO1)c1cccc(-n2cccn2)n1 | 1122704 | [O][=C][Branch1][=N][N][C][C][O][C][C][C][C][C][O][Ring1][Branch1][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=N][Ring1][O] | c17cccc9n1.C18CCCO1.n19cccn1.O=C37.C6C4.N36.O45.C58 |
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