SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
Cc1occc1-c1nc(CC(=O)NC2CCCC2)no1 | 1040152 | [C][C][O][C][=C][C][=Ring1][Branch1][C][=N][C][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][=N][O][Ring1][=C] | Cc1occc16.c16nc5no1.C14CCCC1.C5C3=O.N34 |
CN(C)c1ncccc1C(=O)Nc1ccc(N2CCNC(=O)C2)nc1 | 1001871 | [C][N][Branch1][C][C][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][N][N][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1][N][=C][Ring1][=N] | c14ncccc17.c16ccc5nc1.N15CCNC(=O)C1.CN4C.C37=O.N36 |
Cc1sc(=O)n(CC(=O)Oc2ccccc2C(F)(F)F)c1C | 1578857 | [C][C][S][C][=Branch1][C][=O][N][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=Ring2][Ring1][Ring2][C] | Cc1sc(=O)n5c1C.c14ccccc16.C5C3=O.C6(F)(F)F.O34 |
COC(=O)C(C)(C)NC(=O)C(C)CC1CCCC1 | 1069875 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][C][C][C][C][Ring1][Branch1] | C2(=O)C4(C)C.C3(=O)C(C)C5.C15CCCC1.CO2.N34 |
Cn1nc2n(c1=O)CCN(CC(=O)NCC(=O)c1ccccc1)C2 | 1395657 | [C][N][N][=C][N][Branch1][Branch1][C][Ring1][Branch1][=O][C][C][N][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch1] | Cn1nc2n(c1=O)CCN4C2.c16ccccc1.C4C3=O.C5C6=O.N35 |
CCn1c2cc(C)oc2c2cnn(CC(=O)NC3CCCC3)c(=O)c21 | 223925 | [C][C][N][C][C][=C][Branch1][C][C][O][C][=Ring1][=Branch1][C][C][=N][N][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][C][=Ring1][S][Ring2][Ring1][#Branch1] | n16c2cc(C)oc2c2cnn7c(=O)c21.C15CCCC1.C7C4=O.CC6.N45 |
Cc1nc2ccccn2c1C(=O)NCC(O)c1cccs1 | 1147831 | [C][C][N][=C][C][=C][C][=C][N][Ring1][=Branch1][C][=Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][=C][C][=C][S][Ring1][Branch1] | Cc1nc2ccccn2c15.c16cccs1.C4C6O.C35=O.N34 |
COc1cc(NC(=O)COc2ccccc2)cc(OC)c1OC | 126450 | [C][O][C][=C][C][Branch1][S][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring1][O][C] | c15cc9cc7c18.c16ccccc1.C3(=O)C4.CO5.N39.O46.O7C.O8C |
O=C(CNC(=O)c1ccsc1)NCc1ccccc1Cl | 1658255 | [O][=C][Branch1][=C][C][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c17ccccc1Cl.c16ccsc1.O=C2C4.C36=O.N34.N25.C57 |
Cc1cc(NC(=O)CNC(=O)c2cccs2)no1 | 555239 | [C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][=N][O][Ring1][P] | Cc1cc6no1.c17cccs1.C3(=O)C5.C47=O.N36.N45 |
Cc1onc2c(=O)n(CC(=O)C(C)(C)C)nc(-c3ccccc3)c12 | 812660 | [C][C][O][N][=C][C][=Branch1][C][=O][N][Branch1][=C][C][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2] | Cc1onc2c(=O)n4nc5c12.C4C(=O)C(C)(C)C.c15ccccc1 |
CCOC(=O)N1CCN(c2ncnc(NC(C)COC)c2N)CC1 | 545423 | [C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring2][C][=N][C][=N][C][Branch1][=Branch2][N][C][Branch1][C][C][C][O][C][=C][Ring1][N][N][C][C][Ring2][Ring1][Ring1] | c18ncnc9c1N.N14CCN8CC1.C7(C)C6.C34=O.CC5.O35.N79.O6C |
CC(C)(C)Oc1cc(CNC(=O)N2CCNC(=O)CC2)ccn1 | 1743706 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][C][Ring1][Branch2][=C][C][=N][Ring2][Ring1][C] | N14CCNC(=O)CC1.c16cc8ccn1.CC5(C)C.C34=O.O56.C78.N37 |
Nc1cc(F)ccc1CNc1ccc2ncccc2c1 | 1265132 | [N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][N][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2] | c14ccc2ncccc2c1.Nc1cc(F)ccc15.C35.N34 |
COc1ccc(NS(=O)(=O)c2cc(F)cc(F)c2)c(OC)c1 | 1616336 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring2] | S5(=O)(=O)c1cc(F)cc(F)c1.c13ccc6c4c1.CO3.N56.O4C |
Cn1cc(CNc2cnn(Cc3ccccc3)c2)c(-c2cccnc2)n1 | 1863868 | [C][N][C][=C][Branch2][Ring1][Branch1][C][N][C][C][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][Ring2][Ring1][=Branch2] | Cn1cc7c9n1.c15cnn6c1.c18ccccc1.c19cccnc1.C47.N45.C68 |
CN1C(=O)CCC12CCCN(S(=O)(=O)Cc1ccccc1)CC2 | 1929372 | [C][N][C][=Branch1][C][=O][C][C][C][Ring1][=Branch1][C][C][C][N][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][P] | CN1C(=O)CCC12CCCN3CC2.c14ccccc1.S3(=O)(=O)C4 |
CCc1nnc(NC(=O)Cc2coc3c(C)c(C)ccc23)s1 | 143182 | [C][C][C][=N][N][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][=C][O][C][=C][Branch1][C][C][C][Branch1][C][C][=C][C][=C][Ring1][O][Ring1][Branch2][S][Ring2][Ring1][Ring2] | c17coc2c(C)c(C)ccc12.c16nnc5s1.C4(=O)C7.CC6.N45 |
O=C(Nc1cc(Cl)ccc1O)c1cnn2c1OCCC2 | 1901968 | [O][=C][Branch1][=C][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C][=N][N][C][=Ring1][Branch1][O][C][C][C][Ring1][=Branch1] | c15cnn2c1OCCC2.c14cc(Cl)ccc1O.O=C35.N34 |
COc1cc(C)ccc1OCCC(=O)N=c1[nH]nc2ccccn12 | 1685241 | [C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][O][C][C][C][=Branch1][C][=O][N][=C][NH1][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1] | C3CC(=O)N=c1[nH]nc2ccccn12.c14cc(C)ccc15.CO4.O35 |
O=C(NCC(O)C1CC1)c1ccc(Br)cc1O | 971932 | [O][=C][Branch1][N][N][C][C][Branch1][C][O][C][C][C][Ring1][Ring1][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][O] | c14ccc(Br)cc1O.C3C5O.O=C24.C15CC1.N23 |
CC(C)CNC(=O)N1CC2CC3C(CNS3(=O)=O)(C1)O2 | 853123 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][C][C][C][C][Branch1][#Branch2][C][N][S][Ring1][Branch1][=Branch1][C][=O][=O][Branch1][Ring2][C][Ring1][N][O][Ring1][O] | N15CC2CC3C(CNS3(=O)=O)(C1)O2.CC(C)C6.C45=O.N46 |
CCNc1ccc(C(=O)OCC)cc1NC(=O)c1ccco1 | 1759916 | [C][C][N][C][=C][C][=C][Branch1][Branch2][C][=Branch1][C][=O][O][C][C][C][=C][Ring1][O][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1] | c16ccc9cc17.c18ccco1.C29=O.C38=O.CC5.N56.O24.C4C.N37 |
CC(C)CNC(=O)Nc1cc(-n2cccc2)ccc1F | 1124093 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][=C][C][=C][Ring1][O][F] | c16cc7ccc1F.n17cccc1.CC(C)C5.C34=O.N35.N46 |
COc1cccc(OCC(=O)Nc2cccc(C(N)=O)c2C)c1 | 757300 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][Branch1] | c17cccc8c1C.c15cccc6c1.C4C3=O.C8(N)=O.CO5.O46.N37 |
CCN(C)C(=O)CCCNC1=NS(=O)(=O)c2ccccc21 | 1084820 | [C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][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)CCC5.N34C.CC4 |
CCn1c(SC)nc2scc(-c3ccco3)c2c1=O | 184395 | [C][C][N][C][Branch1][Ring1][S][C][=N][C][S][C][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][C][=Ring1][#Branch2][C][Ring1][S][=O] | n14c5nc2scc6c2c1=O.c16ccco1.CC4.S5C |
CCc1cc(=O)[nH]c(SCC(=O)N2CCCCC2)n1 | 108135 | [C][C][C][=C][C][=Branch1][C][=O][NH1][C][Branch1][#C][S][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][=N][Ring1][P] | c15cc(=O)[nH]c6n1.N13CCCCC1.C4C3=O.CC5.S46 |
C=C(C)CNc1ccc(C(=O)N(CC)Cc2nccn2C)cn1 | 1794392 | [C][=C][Branch1][C][C][C][N][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C][=N][C][=C][N][Ring1][Branch1][C][C][=N][Ring2][Ring1][C] | c17ccc8cn1.c19nccn1C.C=C(C)C4.C38=O.N356.N47.C5C.C69 |
O=C(OCC1CC(=O)N(C2CC2)C1)c1ccccc1Cl | 1273976 | [O][=C][Branch2][Ring1][Ring2][O][C][C][C][C][=Branch1][C][=O][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | C16CC(=O)N7C1.c15ccccc1Cl.O=C35.C17CC1.O34.C46 |
O=C(Nc1cccc(Cl)c1)C1CC(=O)N(c2ccccc2)C1 | 1762163 | [O][=C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N] | c14cccc(Cl)c1.C15CC(=O)N6C1.c16ccccc1.O=C35.N34 |
O=S(=O)(NC1CCc2ccccc21)c1ccc(F)c(F)c1F | 374461 | [O][=S][=Branch1][C][=O][Branch1][#C][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][F] | O=S3(=O)c1ccc(F)c(F)c1F.N3C1CCc2ccccc21 |
Cc1cn(-c2ccccc2)nc1NC(=O)N(C)Cc1ccncc1 | 992582 | [C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1] | Cc1cn8nc16.c18ccccc1.c17ccncc1.C34=O.N45C.N36.C57 |
O=C(CCC1CCOCC1)NC(c1ccc(F)cc1)c1cccnc1 | 1746711 | [O][=C][Branch1][O][C][C][C][C][C][O][C][C][Ring1][=Branch1][N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1] | c15ccc(F)cc1.C14CCOCC1.c16cccnc1.O=C2CC4.C356.N23 |
COCC(C)N(C)C(=O)c1ccc2c(c1)CCCN2S(C)(=O)=O | 1656608 | [C][O][C][C][Branch1][C][C][N][Branch1][C][C][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] | c17ccc2c(c1)CCCN26.C4C5C.S6(C)(=O)=O.N35C.C37=O.CO4 |
CC(=O)Nc1ccc(S(=O)(=O)NCC(O)c2ccsc2)cc1 | 835445 | [C][C][=Branch1][C][=O][N][C][=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][=C][Ring2][Ring1][C] | c16ccc(S5(=O)=O)cc1.c17ccsc1.C4C7O.CC3=O.N36.N45 |
CCN(CC(=O)OC)C(=O)c1cc(Cl)ccn1 | 567428 | [C][C][N][Branch1][Branch2][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=N][Ring1][#Branch1] | c16cc(Cl)ccn1.C5C2=O.N345.C36=O.CC4.O2C |
O=C(CCc1ccccn1)NCCc1ccc(O)cc1 | 694975 | [O][=C][Branch1][O][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][N][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] | c15ccc(O)cc1.c14ccccn1.O=C2CC4.C3C5.N23 |
CC=CCOC(=O)Cc1coc2cc(OC)ccc12 | 1188064 | [C][C][=C][C][O][C][=Branch1][C][=O][C][C][=C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][O][Ring1][Branch2] | c17coc2cc5ccc12.C3(=O)C7.C=6C4.CC=6.O34.O5C |
Cc1ccc(Cl)cc1NC(=O)c1cc(-c2cccnc2)on1 | 450026 | [C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][O][N][=Ring1][O] | Cc1ccc(Cl)cc14.c15cc6on1.c16cccnc1.C35=O.N34 |
Cc1nc2n(n1)CCCC2NC(=O)N1CCc2ccc(Cl)cc2C1 | 1393029 | [C][C][N][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][C][C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][O] | Cc1nc2n(n1)CCCC2N3.N14CCc2ccc(Cl)cc2C1.C34=O |
CCc1c(C)sc(NC(=O)c2ccnn2C)c1C#N | 136008 | [C][C][C][=C][Branch1][C][C][S][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=N][N][Ring1][Branch1][C][=C][Ring1][#C][C][#N] | c16c(C)sc4c1C#N.c15ccnn1C.C35=O.CC6.N34 |
CCSc1ccccc1C(=O)N(CCC#N)CCC#N | 820840 | [C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][Branch1][C][C][C][#N][C][C][C][#N] | c17ccccc16.C3CC#N.C4CC#N.C26=O.N234.CC5.S57 |
CC(C)(C)c1n[nH]cc1CN1CCN(C(=O)c2ccccc2O)CC1 | 1416689 | [C][C][Branch1][C][C][Branch1][C][C][C][=N][NH1][C][=C][Ring1][Branch1][C][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Ring1][#C] | N14CCN3CC1.c15ccccc1O.c16n[nH]cc17.CC6(C)C.C35=O.C47 |
C=CCOCc1nn(C)c2c1CN(Cc1cccs1)CC2 | 1496992 | [C][=C][C][O][C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][N] | c16nn(C)c2c1CN5CC2.c17cccs1.C=CC3.O34.C46.C57 |
CCOc1ccc(NC(=O)NCC2CCOC2)cc1F | 669103 | [C][C][O][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][N][C][C][C][C][O][C][Ring1][Branch1][C][=C][Ring1][S][F] | c16ccc8cc1F.C19CCOC1.C34=O.CC5.O56.N38.N47.C79 |
CC(=O)N(CCc1ccccc1)CC(=O)NC1CC2CCC1O2 | 1738661 | [C][C][=Branch1][C][=O][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][O][Ring1][Branch1] | C17CC2CCC1O2.c18ccccc1.C6C4=O.CC3=O.N356.C5C8.N47 |
Cc1ccc(CC(=O)N2CCN(Cc3cccs3)CC2)cc1 | 830554 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][N][C][=C][Ring2][Ring1][Branch1] | Cc1ccc7cc1.N14CCN5CC1.c16cccs1.C7C4=O.C56 |
O=C(Cn1c(-c2ncccn2)noc1=O)N1CCOCC1 | 808837 | [O][=C][Branch2][Ring1][Ring2][C][N][C][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][=N][O][C][Ring1][O][=O][N][C][C][O][C][C][Ring1][=Branch1] | n14c5noc1=O.c15ncccn1.N13CCOCC1.O=C3C4 |
Cc1ccc(Cl)cc1S(=O)(=O)N1CCN=C1c1ccccc1 | 1821731 | [C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1ccc(Cl)cc1S2(=O)=O.N12CCN=C1c1ccccc1 |
CN(CCCOc1ccccc1)C(=O)c1ccc(-n2cncn2)nc1 | 1203373 | [C][N][Branch1][=N][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][N][=C][Ring1][O] | c17ccc8nc1.c15ccccc1.n18cncn1.C6CC4.CN36.C37=O.O45 |
O=C(Nc1cc2c(=O)[nH]cnc2cc1F)C1CCC(F)(F)CC1 | 1932776 | [O][=C][Branch2][Ring1][Ring2][N][C][=C][C][C][=Branch1][C][=O][NH1][C][=N][C][=Ring1][#Branch1][C][=C][Ring1][O][F][C][C][C][C][Branch1][C][F][Branch1][C][F][C][C][Ring1][Branch2] | c14cc2c(=O)[nH]cnc2cc1F.C15CCC(F)(F)CC1.O=C35.N34 |
CCOC(=O)C1CCN(Cc2nc3ccccc3[nH]2)CC1 | 582271 | [C][C][O][C][=Branch1][C][=O][C][C][C][N][Branch1][#C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][C][Ring1][S] | c18nc2ccccc2[nH]1.C17CCN6CC1.C47=O.CC5.O45.C68 |
CCOC(=O)c1cc(C)sc1NC(=O)c1ccnn1C | 136390 | [C][C][O][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][S][C][=Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=N][N][Ring1][Branch1][C] | c17cc(C)sc15.c16ccnn1C.C27=O.C36=O.CC4.O24.N35 |
O=C1NCC2(CCN(C(=O)c3cscn3)CC2)Oc2ccccc21 | 225027 | [O][=C][N][C][C][Branch2][Ring1][Branch1][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][S][C][=N][Ring1][Branch1][C][C][Ring1][=N][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1] | O=C1NCC2(CCN4CC2)Oc2ccccc21.c15cscn1.C45=O |
CS(=O)(=O)NC1CCN(C(=O)COc2ccccc2F)CC1 | 1783505 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][P] | C17CCN3CC1.c15ccccc1F.CS6(=O)=O.C3(=O)C4.N67.O45 |
Cc1cccc(C)c1OCCOC(=O)c1ccc(-n2cncn2)cc1 | 360576 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][O][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring1][O] | Cc1cccc(C)c16.c17ccc8cc1.n18cncn1.C4C5.C37=O.O46.O35 |
Cc1ccc(S(=O)(=O)N(C)Cc2cnn(C)c2)cc1 | 1614367 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][=C][Ring2][Ring1][C] | Cc1ccc(S4(=O)=O)cc1.c15cnn(C)c1.N34C.C35 |
OCCN(c1ccc(F)cc1CO)C1CCCC1 | 571101 | [O][C][C][N][Branch1][=C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][O][C][C][C][C][C][Ring1][Branch1] | c13ccc(F)cc15.C14CCCC1.OCC2.N234.C5O |
CCc1nc(CNC(=O)Nc2ccc3c(c2)COC3)cs1 | 1426655 | [C][C][C][=N][C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][Ring1][=Branch1][=C][S][Ring2][Ring1][Ring1] | c17ccc2c(c1)COC2.c18nc9cs1.C45=O.CC8.C69.N46.N57 |
Cc1ccc(OCC(C)NC(=O)c2scnc2C)cc1 | 686005 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][S][C][=N][C][=Ring1][Branch1][C][C][=C][Ring2][Ring1][Ring1] | Cc1ccc5cc1.c17scnc1C.C4C6C.C37=O.O45.N36 |
COc1cc(C#N)ccc1OCC(=O)c1ccccc1 | 98471 | [C][O][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][O][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c13cc(C#N)ccc14.c15ccccc1.C2C5=O.CO3.O24 |
Cc1nc(N2CCCC2)ncc1C(=O)Nc1cccc(O)c1 | 1699770 | [C][C][=N][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=N][C][=C][Ring1][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1] | Cc1nc4ncc16.c15cccc(O)c1.N14CCCC1.C36=O.N35 |
Cc1csc(=O)n1CCC(=O)Nc1ncc(C(N)=O)s1 | 1932461 | [C][C][=C][S][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][S][Ring1][Branch2] | Cc1csc(=O)n15.c13ncc4s1.C5CC2=O.C4(N)=O.N23 |
COc1ccc(Cl)cc1CCN(C)C(=O)CO | 786750 | [C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][O] | c13ccc(Cl)cc15.C2(=O)CO.C5C4.N24C.CO3 |
O=C(Oc1cccc(Oc2ncccn2)c1)c1ccncc1F | 1181526 | [O][=C][Branch2][Ring1][Branch1][O][C][=C][C][=C][C][Branch1][#Branch2][O][C][=N][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][=N][C][=C][C][=N][C][=C][Ring1][=Branch1][F] | c15cccc6c1.c17ccncc1F.c14ncccn1.O=C37.O35.O46 |
Cc1cc(-n2c(C)cc(C(=O)N(C)c3ccc(F)c(F)c3)c2C)no1 | 1759188 | [C][C][=C][C][Branch2][Ring2][=Branch1][N][C][Branch1][C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][=C][Ring2][Ring1][C][C][=N][O][Ring2][Ring1][Branch2] | n17c(C)cc6c1C.c15ccc(F)c(F)c1.Cc1cc7no1.C46=O.N45C |
O=C(Cc1ccc[nH]1)NCc1ccnc(Oc2ccc(F)cc2)c1 | 1336808 | [O][=C][Branch1][=Branch2][C][C][=C][C][=C][NH1][Ring1][Branch1][N][C][C][=C][C][=N][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring1][=C] | c18ccnc4c1.c15ccc(F)cc1.c17ccc[nH]1.O=C3C7.N36.C68.O45 |
Cc1ccc2nc(NC(=O)C(C)OCC(F)(F)F)sc2c1 | 418922 | [C][C][=C][C][=C][N][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][Branch1][C][C][O][C][C][Branch1][C][F][Branch1][C][F][F][S][C][Ring1][S][=C][Ring2][Ring1][Ring2] | Cc1ccc2nc6sc2c1.C3(=O)C4C.C5C(F)(F)F.N36.O45 |
Nc1ncc(Br)cc1C(=O)NCC1CCCC1 | 1664681 | [N][C][=N][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][Branch1] | Nc1ncc(Br)cc14.C15CCCC1.C24=O.N23.C35 |
CCCn1nnnc1CNc1ccc(C(C)=O)cc1 | 1534399 | [C][C][C][N][N][=N][N][=C][Ring1][Branch1][C][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][Ring1][=Branch2] | c13ccc4cc1.n15nnnc16.CCC5.C4(C)=O.C26.N23 |
Cc1ccc(OCCc2cc(N(C)C)ncn2)c(C)c1 | 1917208 | [C][C][=C][C][=C][Branch2][Ring1][Ring1][O][C][C][C][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][C][=N][Ring1][=Branch2][C][Branch1][C][C][=C][Ring2][Ring1][Ring1] | Cc1ccc4c(C)c1.c16cc5ncn1.C3C6.N5(C)C.O34 |
O=C(CCNCC(F)(F)F)N1CCCN(c2cccnn2)CC1 | 991033 | [O][=C][Branch1][=N][C][C][N][C][C][Branch1][C][F][Branch1][C][F][F][N][C][C][C][N][Branch1][=Branch2][C][=C][C][=C][N][=N][Ring1][=Branch1][C][C][Ring1][=N] | N13CCCN6CC1.c16cccnn1.O=C3CC4.C5C(F)(F)F.N45 |
O=C(Cc1c(F)cccc1F)N1CCOC(c2ccccc2F)C1 | 1728638 | [O][=C][Branch1][=C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][N][C][C][O][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring1][=N] | c14c(F)cccc1F.N13CCOC5C1.c15ccccc1F.O=C3C4 |
CCOc1ccc2c(C(=O)Nc3ncc(C)s3)cc(=O)oc2c1 | 561967 | [C][C][O][C][=C][C][=C][C][Branch1][S][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][C][C][S][Ring1][=Branch1][=C][C][=Branch1][C][=O][O][C][Ring1][S][=C][Ring2][Ring1][Ring2] | c16ccc2c8cc(=O)oc2c1.c17ncc(C)s1.C48=O.CC5.O56.N47 |
Cc1ccc(C(=O)N2CCN(c3cc(C)ccc3C)C(=O)C2C)cc1 | 1815673 | [C][C][=C][C][=C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C][N][Branch1][=N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][C][Ring1][#C][C][C][=C][Ring2][Ring1][Branch2] | N14CCN6C(=O)C1C.c16cc(C)ccc1C.Cc1ccc5cc1.C45=O |
COCc1cc(CNC(=O)Nc2nncs2)n[nH]1 | 365868 | [C][O][C][C][=C][C][Branch1][#C][C][N][C][=Branch1][C][=O][N][C][=N][N][=C][S][Ring1][Branch1][=N][NH1][Ring1][#C] | c18cc9n[nH]1.c17nncs1.C34=O.CO5.C58.C69.N36.N47 |
O=C(NC1CCc2cc(F)ccc21)c1ccc(=O)[nH]c1 | 680716 | [O][=C][Branch2][Ring1][C][N][C][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2][C][C][=C][C][=Branch1][C][=O][NH1][C][=Ring1][#Branch1] | N3C1CCc2cc(F)ccc21.c14ccc(=O)[nH]c1.O=C34 |
CCc1nnc(SCC(=O)Nc2ccc(C(=O)OC)cc2)n1C | 1599711 | [C][C][C][=N][N][=C][Branch2][Ring1][Branch2][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][=C][Ring1][#Branch2][N][Ring2][Ring1][Ring2][C] | c18nnc9n1C.c16ccc7cc1.C5C4=O.C37=O.CC8.S59.N46.O3C |
CCCC(=O)N1CCN(CCn2nc(C)cc2C)CC1 | 837188 | [C][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=C][C][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][C][C][Ring1][#C] | N13CCN4CC1.n15nc(C)cc1C.CCCC3=O.C4C5 |
O=C(NC1CC1)c1ccc(S(=O)(=O)NCc2ccncc2)cc1 | 461707 | [O][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][C][=C][C][=C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring1][P] | c17ccc(S5(=O)=O)cc1.c18ccncc1.O=C37.C16CC1.N36.N45.C48 |
O=C(NC1CCOc2ccccc21)C12CC3CC(CC(O)(C3)C1)C2 | 152337 | [O][=C][Branch1][S][N][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][C][C][C][C][Branch1][=C][C][C][Branch1][C][O][Branch1][Ring2][C][Ring1][#Branch1][C][Ring1][#Branch2][C][Ring1][O] | N4C1CCOc2ccccc21.C125CC3CC(C1)CC(O)(C3)C2.O=C45 |
CN(CCO)C(=O)CC1C(=O)NCCN1Cc1cccs1 | 1007698 | [C][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][N][Ring1][#Branch1][C][C][=C][C][=C][S][Ring1][Branch1] | C15C(=O)NCCN14.c16cccs1.C2(=O)C5.CN23.C3CO.C46 |
Cc1ccc(NC(=O)NCc2cc(C)oc2C)cc1 | 967730 | [C][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][C][C][=C][Branch1][C][C][O][C][=Ring1][=Branch1][C][C][=C][Ring2][Ring1][C] | Cc1ccc6cc1.c17cc(C)oc1C.C34=O.N36.N45.C57 |
O=C(Nc1cc(N2CCOCC2)ncn1)c1cc(-c2ccco2)on1 | 1148545 | [O][=C][Branch2][Ring1][Ring2][N][C][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][C][=N][Ring1][N][C][C][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][O][N][=Ring1][#Branch2] | c14cc5ncn1.N15CCOCC1.c16cc7on1.c17ccco1.O=C36.N34 |
COCCOc1ccccc1C(=O)N(C(C)C)C1CCOCC1 | 1184752 | [C][O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][=Branch1][C][Branch1][C][C][C][C][C][C][O][C][C][Ring1][=Branch1] | c15ccccc18.C17CCOCC1.C3C4.C28=O.N267.C6(C)C.CO3.O45 |
CCCn1cc(CCNC(=O)c2ccc(C#N)cc2)c2cccnc21 | 1680937 | [C][C][C][N][C][=C][Branch2][Ring1][Ring2][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring2][Ring1][=Branch1] | n16cc7c2cccnc21.c15ccc(C#N)cc1.CCC6.C7C4.C35=O.N34 |
CN(CC(=O)NCC1CCCO1)C(=O)c1ccccc1 | 1826473 | [C][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16ccccc1.C17CCCO1.C4C2=O.CN34.C36=O.N25.C57 |
Cc1ccc(C(CNc2cnccn2)N2CCOCC2)o1 | 429690 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][Branch1][O][C][N][C][=C][N][=C][C][=N][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][O][Ring2][Ring1][Ring2] | Cc1ccc6o1.c15cnccn1.N13CCOCC1.C36C4.N45 |
O=C(NCCc1ccccn1)Nc1cccc(Cl)c1 | 16513 | [O][=C][Branch1][N][N][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c15cccc(Cl)c1.c16ccccn1.O=C23.C4C6.N24.N35 |
CC(NC(=O)c1cccs1)C(=O)OCC#Cc1ccccc1 | 1669947 | [C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][#C][C][=C][C][=C][C][=C][Ring1][=Branch1] | C4C#Cc1ccccc1.CC5C2=O.c16cccs1.C36=O.N35.O24 |
O=C(Cc1cccs1)NCC#CCOc1cccnc1 | 1399909 | [O][=C][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][N][C][C][#C][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1] | c14cccnc1.c16cccs1.C5C#CC3.O=C2C6.N25.O34 |
O=C(c1ccc2cc[nH]c2c1)N1CC2CC(O)C(O)CC2C1 | 979897 | [O][=C][Branch1][=C][C][=C][C][=C][C][=C][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2][N][C][C][C][C][Branch1][C][O][C][Branch1][C][O][C][C][Ring1][Branch2][C][Ring1][O] | N13CC2CC(O)C(O)CC2C1.c14ccc2cc[nH]c2c1.O=C34 |
COc1cc(C)ccc1OCC#CCN1CCOCC1 | 289128 | [C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][O][C][C][#C][C][N][C][C][O][C][C][Ring1][=Branch1] | c13cc(C)ccc14.N15CCOCC1.C2C#CC5.CO3.O24 |
Cc1nn(Cc2ccccc2)c(C)c1C(=O)NCc1ccc(=O)[nH]c1 | 1079653 | [C][C][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring1][=N][C][=Branch1][C][=O][N][C][C][C][=C][C][=Branch1][C][=O][NH1][C][=Ring1][#Branch1] | Cc1nn6c(C)c15.c18ccc(=O)[nH]c1.c17ccccc1.C35=O.C67.N34.C48 |
Cc1ccc2nc(COC(=O)CC(C)C)cc(=O)n2c1 | 1847388 | [C][C][C][=C][C][=N][C][Branch1][=N][C][O][C][=Branch1][C][=O][C][C][Branch1][C][C][C][=C][C][=Branch1][C][=O][N][Ring1][#C][C][=Ring2][Ring1][Ring1] | Cc1ccc2nc5cc(=O)n2c1.C3(=O)CC(C)C.C45.O34 |
CCCN(CC(=O)NC)C(=O)CNc1ccccc1 | 504332 | [C][C][C][N][Branch1][Branch2][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c17ccccc1.C5C2=O.C3(=O)C6.CCC4.N345.N2C.N67 |
O=C(CC1COCC2CN(C(=O)c3ccncc3)CC12)NCC1CC1 | 1492243 | [O][=C][Branch2][Ring1][=N][C][C][C][O][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][P][Ring1][=N][N][C][C][C][C][Ring1][Ring1] | C18COCC2CN5CC12.c17ccncc1.O=C4C8.C57=O.C19CC1.N46.C69 |
CC(C)(CNC(=O)Cc1ccc[nH]1)c1ccccc1 | 1732935 | [C][C][Branch1][C][C][Branch1][#C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][NH1][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15ccccc1.CC5(C)C3.c14ccc[nH]1.C2(=O)C4.N23 |
COc1c(C(=O)Nc2nnc(C)s2)nnn1Cc1ccccc1 | 1928870 | [C][O][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][C][C][S][Ring1][=Branch1][N][=N][N][Ring1][=C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14c6nnn17.c15nnc(C)s1.c18ccccc1.C36=O.CO4.N35.C78 |
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