SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
O=C(NC1CC1)N1CCC(C(=O)N2CCc3ccccc32)CC1 | 594523 | [O][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][N][C][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][C][Ring1][P] | N16CCc2ccccc21.N15CCC8CC1.O=C45.C17CC1.C68=O.N47 |
COc1ccc2[nH]cc(CNc3cnns3)c2c1 | 1263496 | [C][O][C][=C][C][=C][NH1][C][=C][Branch1][#Branch2][C][N][C][=C][N][=N][S][Ring1][Branch1][C][Ring1][N][=C][Ring1][S] | c14ccc2[nH]cc7c2c1.c16cnns1.CO4.C57.N56 |
Cc1ccc(F)cc1-n1ccn(Cc2cc(F)ccc2F)c(=O)c1=O | 1055313 | [C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=C][N][Branch1][=C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][C][=Branch1][C][=O][C][Ring1][S][=O] | n15ccn3c(=O)c1=O.Cc1ccc(F)cc15.c14cc(F)ccc1F.C34 |
Cc1csc(CS(=O)(=O)c2ccc(F)c(F)c2)n1 | 1292980 | [C][C][=C][S][C][Branch2][Ring1][#Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][=N][Ring1][P] | C3S(=O)(=O)c1ccc(F)c(F)c1.Cc1csc3n1 |
COC(=O)CC(C)NC(=O)c1ccc(Cn2ccnc2)cc1 | 1065351 | [C][O][C][=Branch1][C][=O][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring1][N] | c16ccc8cc1.C3(=O)CC5C.n17ccnc1.C46=O.CO3.N45.C78 |
CNC(=O)COC(=O)c1ccccc1-c1ncc(-c2ccccc2)o1 | 165105 | [C][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O] | c16ccccc17.c17ncc8o1.c18ccccc1.C4(=O)C5.C36=O.CN4.O35 |
Cc1csc(=O)n1CCSc1nnc(-c2ccc[nH]2)o1 | 299307 | [C][C][=C][S][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][S][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][NH1][Ring1][Branch1][O][Ring1][#Branch2] | Cc1csc(=O)n14.c15nnc6o1.c16ccc[nH]1.C4C3.S35 |
CCN(Cc1ccccc1Cl)C(=O)c1ccc(C)[nH]c1=O | 1077559 | [C][C][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][NH1][C][Ring1][#Branch1][=O] | c15ccc(C)[nH]c1=O.c16ccccc1Cl.N234.C25=O.CC3.C46 |
Cc1cc(C)n2nc(C)c(C(=O)N3CCC(C(N)=O)C3)c2n1 | 983380 | [C][C][C][=C][Branch1][C][C][N][N][=C][Branch1][C][C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][Branch2][=C][Ring1][S][N][=Ring2][Ring1][Branch1] | Cc1cc(C)n2nc(C)c6c2n1.N14CCC5C1.C46=O.C5(N)=O |
Cn1c(C(=O)N2CCOCC2(C)C)cc2ccccc21 | 685048 | [C][N][C][Branch1][P][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][Branch1][C][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring1] | Cn1c4cc2ccccc21.N13CCOCC1(C)C.C34=O |
Cc1cc(-c2cnc(N3CCOCC3)nc2-c2cccnc2C)on1 | 1024786 | [C][C][C][=C][Branch2][Ring1][N][C][=C][N][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][=C][Ring1][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][O][N][=Ring2][Ring1][Branch2] | c15cnc4nc16.c16cccnc1C.Cc1cc5on1.N14CCOCC1 |
COc1ccccc1NC(=O)C1CCCN1C(=O)Cc1cccs1 | 780074 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][S][Ring1][Branch1] | c14ccccc15.C16CCCN13.c17cccs1.C3(=O)C7.C26=O.CO4.N25 |
Cc1ccc(F)c(C(=O)N2CC(=O)Nc3ccccc32)c1 | 735321 | [C][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][=C][Ring2][Ring1][Ring2] | N14CC(=O)Nc2ccccc21.Cc1ccc(F)c5c1.C45=O |
CC(C)CCNC(=O)c1ccc2nc(NS(C)(=O)=O)sc2c1 | 1613154 | [C][C][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][S][C][Ring1][#Branch2][=C][Ring1][=C] | c17ccc2nc6sc2c1.CC(C)CC4.S5(C)(=O)=O.C37=O.N34.N56 |
CCc1nc(C(C)NC(=O)NC2CCN(C(=O)OC)CC2)cs1 | 1212423 | [C][C][C][=N][C][Branch2][Ring1][O][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][C][N][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][C][Ring1][#Branch2][=C][S][Ring2][Ring1][Branch1] | C18CCN6CC1.c19nc%10cs1.C7%10C.C45=O.C36=O.CC9.N47.N58.O3C |
Cc1nnnn1-c1cccc(NC(=O)Cc2ccc[nH]2)c1 | 1336146 | [C][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][C][=C][C][=C][NH1][Ring1][Branch1][=C][Ring1][#C] | c16cccc4c1.Cc1nnnn16.c15ccc[nH]1.C3(=O)C5.N34 |
O=C(Cc1csc(-c2cccnc2)n1)NCCc1cccc(F)c1 | 1216580 | [O][=C][Branch2][Ring1][Ring1][C][C][=C][S][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][Ring1][O][N][C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c16cccc(F)c1.c15csc7n1.c17cccnc1.O=C3C5.C4C6.N34 |
Cc1nnc(COC(=O)c2cc3ccccc3[nH]2)o1 | 376569 | [C][C][=N][N][=C][Branch2][Ring1][Ring2][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][O][Ring2][Ring1][C] | c16cc2ccccc2[nH]1.Cc1nnc7o1.C46=O.C57.O45 |
CCC(C)Oc1ccc(NC(=O)Cn2c(C)c(C)sc2=O)cc1 | 1843808 | [C][C][C][Branch1][C][C][O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][N][C][Branch1][C][C][=C][Branch1][C][C][S][C][Ring1][#Branch1][=O][C][=C][Ring2][Ring1][C] | n17c(C)c(C)sc1=O.c15ccc6cc1.CCC4C.C3(=O)C7.O45.N36 |
CCCCNC(=O)CSc1nc(O)c(C(C)C)c(=O)[nH]1 | 253045 | [C][C][C][C][N][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][C][O][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][NH1][Ring1][O] | c16nc(O)c5c(=O)[nH]1.CCCC3.C2(=O)C4.C5(C)C.N23.S46 |
C=CCOc1ccc(C(=O)Nc2n[nH]c(-c3ccco3)n2)cc1 | 1065742 | [C][=C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=N][NH1][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1] | c16ccc8cc1.c17n[nH]c9n1.c19ccco1.C=CC5.C48=O.O56.N47 |
Cc1cc(NC(=O)CN2C(=O)COc3cc(C(C)(C)C)ccc32)no1 | 725983 | [C][C][=C][C][Branch2][Ring2][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][O][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch2][Ring1][#C][=N][O][Ring2][Ring1][Branch2] | C4(=O)CN1C(=O)COc2cc6ccc21.Cc1cc5no1.C6(C)(C)C.N45 |
COc1ccc(OCc2cc(C(=O)N3CC=CC3)n[nH]2)c(Cl)c1 | 920874 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][O][C][C][=C][C][Branch1][N][C][=Branch1][C][=O][N][C][C][=C][C][Ring1][Branch1][=N][NH1][Ring1][N][C][Branch1][C][Cl][=C][Ring2][Ring1][Branch1] | c16ccc7c(Cl)c1.c19cc8n[nH]1.N14CC=CC1.C48=O.CO6.O57.C59 |
Cc1noc(C)c1CSc1ncccc1C(=O)N(C)CC(N)=O | 832673 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][S][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][C][N][=O] | Cc1noc(C)c16.c17ncccc15.C3C(N)=O.C25=O.N23C.C46.S47 |
CNc1cc(S(=O)(=O)N(C)CC(C)C#N)ccn1 | 721367 | [C][N][C][=C][C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][C][C][C][#N][=C][C][=N][Ring1][S] | c14cc(S3(=O)=O)ccn1.C2C(C)C#N.N23C.CN4 |
COC(=O)C1=C(C)Nc2nc(SC)nn2C1c1ccccc1F | 331349 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][=N][C][Branch1][Ring1][S][C][=N][N][Ring1][#Branch1][C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | C3(=O)C1=C(C)Nc2nc4nn2C1c1ccccc1F.CO3.S4C |
C#Cc1cccc(NC(=O)CNC(=O)NC2CC2)c1 | 655312 | [C][#C][C][=C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][=C][Ring1][P] | C#Cc1cccc7c1.C3(=O)C6.C45=O.C18CC1.N37.N46.N58 |
CC(NC(=O)c1ccco1)c1nc(CC(=O)Nc2ccccc2)no1 | 1063645 | [C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=N][C][Branch1][#C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][#C] | c18nc9no1.c16ccccc1.c17ccco1.C9C4=O.CC58.C37=O.N35.N46 |
COC(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1 | 1846927 | [C][O][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=C] | c15ccc(S4(=O)=O)cc1.C3(=O)CC5.N14CCCC1.CO3 |
O=C(Cn1c(C2CCCCC2)nc2ccccc21)NCC1CC1 | 1381420 | [O][=C][Branch2][Ring1][=Branch2][C][N][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C][N][C][C][C][C][Ring1][Ring1] | n15c7nc2ccccc21.C17CCCCC1.O=C3C5.C16CC1.N34.C46 |
Cc1cc(SCCNc2ccc(F)cc2)n(C)n1 | 740798 | [C][C][C][=C][Branch1][S][S][C][C][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Branch1][C][C][N][=Ring1][P] | Cc1cc6n(C)n1.c15ccc(F)cc1.C4C3.S46.N35 |
Cc1ccc(NC(=O)c2cccc(N3CCCC3=O)c2)cc1C | 163200 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][Ring1][N][C][=C][Ring2][Ring1][Branch1][C] | Cc1ccc5cc1C.c16cccc7c1.N17CCCC1=O.C46=O.N45 |
COc1cccc(OCCc2ncc(N)cn2)c1OC | 1883318 | [C][O][C][=C][C][=C][C][Branch1][#C][O][C][C][C][=N][C][=C][Branch1][C][N][C][=N][Ring1][#Branch1][=C][Ring1][S][O][C] | c14cccc5c16.c17ncc(N)cn1.C3C7.CO4.O35.O6C |
NC(=O)Nc1ccc(Cl)c(NC(=O)CC2=CCCCC2)c1 | 1455104 | [N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][#C][N][C][=Branch1][C][=O][C][C][=C][C][C][C][C][Ring1][=Branch1][=C][Ring1][P] | C4(=O)CC1=CCCCC1.c15ccc(Cl)c6c1.NC3=O.N35.N46 |
CC(NC(=O)NC(C)c1cc2ccccc2o1)C(=O)N1CCCCC1 | 1160353 | [C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1] | c18cc2ccccc2o1.N15CCCCC1.CC6C5=O.C34=O.C78C.N36.N47 |
COC(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O | 1589044 | [C][O][C][=Branch1][C][=O][C][N][Branch1][=N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][S][Branch1][C][C][=Branch1][C][=O][=O] | c15cccc(Cl)c1Cl.C2(=O)C3.S4(C)(=O)=O.N345.CO2 |
O=C(CCS(=O)(=O)N1CCNCC1)NCCN1CCOCC1 | 309219 | [O][=C][Branch2][Ring1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][C][C][Ring1][=Branch1][N][C][C][N][C][C][O][C][C][Ring1][=Branch1] | O=C2CCS5(=O)=O.N15CCNCC1.N14CCOCC1.C3C4.N23 |
O=C(c1cnc(N2CCOCC2)c2ccccc12)N1CCCCC1 | 1811557 | [O][=C][Branch2][Ring1][=Branch2][C][=C][N][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1] | c15cnc4c2ccccc12.N14CCOCC1.N13CCCCC1.O=C35 |
Cn1ncc2c(N3CCCC(c4ccn[nH]4)C3)ncnc21 | 1346790 | [C][N][N][=C][C][=C][Branch2][Ring1][C][N][C][C][C][C][Branch1][Branch2][C][=C][C][=N][NH1][Ring1][Branch1][C][Ring1][O][N][=C][N][=C][Ring1][P][Ring2][Ring1][Ring2] | Cn1ncc2c5ncnc21.N15CCCC6C1.c16ccn[nH]1 |
CCCc1nn(Cc2cc(C)nc3ccccc23)c(=O)o1 | 1460705 | [C][C][C][C][=N][N][Branch2][Ring1][Ring1][C][C][=C][C][Branch1][C][C][=N][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C][=Branch1][C][=O][O][Ring2][Ring1][C] | c16cc(C)nc2ccccc12.c15nn4c(=O)o1.CCC5.C46 |
CCn1nnc2cc(C(=O)N3CC(=O)Nc4ccccc43)ccc21 | 283439 | [C][C][N][N][=N][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][=C][C][=C][Ring2][Ring1][Ring1][Ring2][Ring1][=Branch1] | N15CC(=O)Nc2ccccc21.n17nnc2cc6ccc21.C56=O.CC7 |
Cc1ncccc1CN1CCN(c2nc(C)c(C)s2)CC1 | 1447161 | [C][C][=N][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][N][Branch1][=C][C][=N][C][Branch1][C][C][=C][Branch1][C][C][S][Ring1][#Branch1][C][C][Ring1][=N] | Cc1ncccc15.N13CCN4CC1.c14nc(C)c(C)s1.C35 |
Cc1cccc(OC(=O)Cc2c(C)nn(C)c2C)c1C | 1052347 | [C][C][=C][C][=C][C][Branch2][Ring1][Branch1][O][C][=Branch1][C][=O][C][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][C][=C][Ring2][Ring1][C][C] | Cc1cccc4c1C.c15c(C)nn(C)c1C.C3(=O)C5.O34 |
C=CCNC(=O)c1cnc(COc2ccccc2C)nc1N | 1710262 | [C][=C][C][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][=C][Ring1][#C][N] | c17cnc8nc1N.c15ccccc1C.C=CC6.C37=O.N36.C48.O45 |
Cc1ncsc1CCOC(=O)c1ccsc1 | 923990 | [C][C][N][=C][S][C][=Ring1][Branch1][C][C][O][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1] | Cc1ncsc15.c14ccsc1.C5C3.C24=O.O23 |
O=C(c1ccccc1Cl)N1CCn2nnc(-c3ccccc3)c2C1 | 1174970 | [O][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][C][C][N][N][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][O][C][Ring1][#C] | N14CCn2nnc6c2C1.c15ccccc1Cl.c16ccccc1.O=C45 |
Cc1ccsc1C(=O)N1CCC(CCC(=O)NC2CC2)CC1 | 274276 | [C][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][=N][C][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][C][Ring1][=C] | N13CCC7CC1.Cc1ccsc16.C7CC4=O.C36=O.C15CC1.N45 |
COc1cccc(OC)c1C(=O)NCCC(N)=O | 552042 | [C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][Branch1][C][N][=O] | c13cccc4c16.C5CC(N)=O.C26=O.CO3.O4C.N25 |
CN1C(=O)C(Cc2ccc3c(c2)OCCO3)c2ccccc21 | 1646309 | [C][N][C][=Branch1][C][=O][C][Branch2][Ring1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch1] | CN1C(=O)C(C4)c2ccccc21.c14ccc2c(c1)OCCO2 |
O=C(CCOc1ccccc1F)Nc1ccc2c(c1)OCC(=O)N2 | 1759211 | [O][=C][Branch1][=N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][Ring1][Branch2] | c16ccc2c(c1)OCC(=O)N2.c15ccccc1F.O=C3CC4.O45.N36 |
CC1CN(C(=O)c2cccc(F)c2)C(c2ccccc2)CN1 | 848708 | [C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Ring2][Ring1][Branch1] | CC1CN3C5CN1.c14cccc(F)c1.c15ccccc1.C34=O |
CCC(C)(CNC(=O)NCCc1csc(C)n1)N1CCOCC1 | 644602 | [C][C][C][Branch1][C][C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][N][C][C][C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1] | CCC4(C)C5.c17csc(C)n1.N14CCOCC1.C23=O.C6C7.N25.N36 |
Cc1nn(CC(=O)c2cc(C)n(C3CC3)c2C)c(N)c1C#N | 1271244 | [C][C][=N][N][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=Ring1][=Branch2][C][C][Branch1][C][N][=C][Ring2][Ring1][Ring1][C][#N] | Cc1nn5c(N)c1C#N.c14cc(C)n6c1C.C5C4=O.C16CC1 |
CC1(C)COC(=O)C1OC(=O)CCC(=O)c1ccc(F)cc1F | 1206903 | [C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][Ring1][#Branch1][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] | CC1(C)COC(=O)C13.c14ccc(F)cc1F.C2(=O)CCC4=O.O23 |
COc1ccc(OC)c(CCNC(=O)NCC(F)(F)F)c1 | 750074 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][C][C][C][N][C][=Branch1][C][=O][N][C][C][Branch1][C][F][Branch1][C][F][F][=C][Ring2][Ring1][Ring1] | c14ccc5c8c1.C7C(F)(F)F.C8C6.C23=O.CO4.O5C.N26.N37 |
COc1cccc(S(=O)(=O)CCn2cccn2)c1 | 802637 | [C][O][C][=C][C][=C][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][C][C][N][C][=C][C][=N][Ring1][Branch1][=C][Ring1][S] | c13cccc(S(=O)(=O)CC4)c1.n14cccn1.CO3 |
COc1cc(C(=O)NC2(C#N)CCCCC2)ccc1OC(F)F | 828799 | [C][O][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][#N][C][C][C][C][C][Ring1][Branch2][=C][C][=C][Ring1][P][O][C][Branch1][C][F][F] | c14cc7ccc15.C16(C#N)CCCCC1.O5C(F)F.C37=O.CO4.N36 |
COc1ccc(S(=O)(=O)N(C)Cc2cc(C)on2)cc1Cl | 410415 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][C][=C][Ring2][Ring1][C][Cl] | c13ccc(S5(=O)=O)cc1Cl.c16cc(C)on1.N45C.CO3.C46 |
COC(C(=O)NCCc1csc(C(C)C)n1)c1ccccc1 | 942824 | [C][O][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=C][S][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15csc6n1.c17ccccc1.C37C2=O.C4C5.C6(C)C.CO3.N24 |
CCCN(CC(=O)OCC)C(=O)c1ccc(F)cc1Cl | 500379 | [C][C][C][N][Branch1][=Branch2][C][C][=Branch1][C][=O][O][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl] | c17ccc(F)cc1Cl.C6C2=O.CCC5.N356.C37=O.O24.C4C |
CC1CCC(NC(=O)c2ccnc(-n3cncn3)c2)CC1 | 536433 | [C][C][C][C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][=C][Ring1][O][C][C][Ring2][Ring1][Ring2] | CC1CCC5CC1.c16ccnc7c1.n17cncn1.C46=O.N45 |
Cc1ccc(CCNC(=O)N(C)Cc2nc3c(s2)CCCC3)cn1 | 1215350 | [C][C][=C][C][=C][Branch2][Ring1][N][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][C][Ring1][#Branch1][C][=N][Ring2][Ring1][#Branch1] | c18nc2c(s1)CCCC2.Cc1ccc9cn1.C9C6.C45=O.N57C.N46.C78 |
COC(=O)C1CCCCN1Cc1ccc(Cl)c(F)c1 | 1443612 | [C][O][C][=Branch1][C][=O][C][C][C][C][C][N][Ring1][=Branch1][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][F][=C][Ring1][Branch2] | c15ccc(Cl)c(F)c1.C14CCCCN13.C24=O.CO2.C35 |
COc1ccc(C(=O)Cc2nc(C)c(C)s2)cc1N | 473641 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][=N][C][Branch1][C][C][=C][Branch1][C][C][S][Ring1][#Branch1][C][=C][Ring1][S][N] | c13ccc4cc1N.c15nc(C)c(C)s1.C4(=O)C5.CO3 |
COc1ccc(CC(=O)NCC2(c3ccc(F)cc3)CC2)cc1OC | 1608895 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][C][=Branch1][C][=O][N][C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch1][O][C] | c15ccc9cc16.c1%10ccc(F)cc1.C9C4=O.C18%10CC1.CO5.N47.C78.O6C |
CC(=O)C(C)n1c(CNC(=O)C2CCCO2)nc2ccccc21 | 1818664 | [C][C][=Branch1][C][=O][C][Branch1][C][C][N][C][Branch1][=C][C][N][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][C] | n16c7nc2ccccc21.CC(=O)C6C.C15CCCO1.C35=O.C47.N34 |
COc1cc(C)c(NS(=O)(=O)c2cccc(C#N)c2)cc1OC | 149317 | [C][O][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring1][O][C] | S5(=O)(=O)c1cccc(C#N)c1.c13cc(C)c6cc14.CO3.N56.O4C |
CC(C)(C)OC(=O)N1CCN(CCc2cccc(N)c2)CC1 | 973194 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch1][=C][C][C][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][C][C][Ring1][#C] | N14CCN6CC1.c17cccc(N)c1.CC5(C)C.C34=O.C6C7.O35 |
Cc1ccccc1OCC(=O)Nc1ccc2c(c1)CC(=O)N2 | 209531 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Ring1][#Branch1] | c16ccc2c(c1)CC(=O)N2.Cc1ccccc15.C4C3=O.O45.N36 |
COc1cccc(OCC(=O)C(C#N)c2nc(C)cc(C)n2)c1 | 1114602 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][O][C][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][Ring1][Branch2][=C][Ring2][Ring1][Branch1] | c16nc(C)cc(C)n1.c14cccc5c1.C3C(=O)C6C#N.CO4.O35 |
Cc1nc2cccc(NC(=O)c3cc4c([nH]c3=O)CCCCC4)c2[nH]1 | 223189 | [C][C][=N][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][NH1][C][Ring1][=Branch1][=O][C][C][C][C][C][Ring1][#Branch2][=C][Ring2][Ring1][Branch1][NH1][Ring2][Ring1][Branch2] | c17cc2c([nH]c1=O)CCCCC2.Cc1nc2cccc6c2[nH]1.C57=O.N56 |
Cc1nnsc1C(=O)Nc1cccc(-c2cc[nH]n2)c1 | 505215 | [C][C][N][=N][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Branch2][C][C][=C][NH1][N][=Ring1][Branch1][=C][Ring1][O] | c14cccc6c1.Cc1nnsc15.c16cc[nH]n1.C35=O.N34 |
O=C(CSc1nnc(NCc2ccco2)s1)N1CCOCC1 | 151382 | [O][=C][Branch2][Ring1][Branch1][C][S][C][=N][N][=C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][S][Ring1][N][N][C][C][O][C][C][Ring1][=Branch1] | c18nnc6s1.N13CCOCC1.c17ccco1.O=C3C5.S58.N46.C47 |
CCn1nc(C)c(CNC(=O)c2nnc3ccc(Cl)cc3n2)c1C | 617062 | [C][C][N][N][=C][Branch1][C][C][C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][=N][N][=C][C][=C][C][Branch1][C][Cl][=C][C][Ring1][#Branch1][=N][Ring1][O][=C][Ring2][Ring1][Branch1][C] | c16nnc2ccc(Cl)cc2n1.n17nc(C)c8c1C.C46=O.CC7.C58.N45 |
O=C(Nc1ccc(F)cc1)c1cccc(-n2cnnc2)c1 | 1775807 | [O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][C][Branch1][Branch2][N][C][=N][N][=C][Ring1][Branch1][=C][Ring1][O] | c14ccc(F)cc1.c15cccc6c1.n16cnnc1.O=C35.N34 |
CCc1nc2cc(NC(=O)C(C)NS(C)(=O)=O)ccc2o1 | 1853250 | [C][C][C][=N][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][=C][Ring1][S][O][Ring2][Ring1][Ring1] | c17nc2cc6ccc2o1.C3(=O)C4C.S5(C)(=O)=O.CC7.N36.N45 |
CC(C)n1cc(C#N)c(NC(=O)c2scnc2C2CC2)n1 | 1355820 | [C][C][Branch1][C][C][N][C][=C][Branch1][Ring1][C][#N][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][S][C][=N][C][=Ring1][Branch1][C][C][C][Ring1][Ring1][=N][Ring2][Ring1][C] | n16cc(C#N)c4n1.c15scnc17.CC6C.C35=O.C17CC1.N34 |
CCC(Nc1cnn(C)c1)c1ccc(Br)cc1 | 467359 | [C][C][C][Branch1][N][N][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | c14ccc(Br)cc1.c13cnn(C)c1.CCC24.N23 |
O=C(NCc1nnc2n1CCC2)N1CCC2(CCCCC2)CC1 | 941123 | [O][=C][Branch1][#C][N][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Branch1][N][C][C][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][O] | N14CCC2(CCCCC2)CC1.c16nnc2n1CCC2.O=C34.N35.C56 |
NC(=O)CC1CCN(C(=O)NCc2cccc3c2OCO3)CC1 | 717464 | [N][C][=Branch1][C][=O][C][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][O][Ring1][Branch1][C][C][Ring2][Ring1][Ring1] | c18cccc2c1OCO2.C17CCN4CC1.NC(=O)C7.C45=O.N56.C68 |
CCOCCOCC(=O)Nc1ccc(C)c(Cl)c1 | 777672 | [C][C][O][C][C][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Ring1][Branch2] | c17ccc(C)c(Cl)c1.C6C2=O.C4C5.CC3.O34.O56.N27 |
Cc1ccc(C(=O)N2CCOCC2)cc1NCc1ccc(F)cc1 | 1124981 | [C][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][=C][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | Cc1ccc6cc15.c17ccc(F)cc1.N13CCOCC1.C36=O.N45.C47 |
CCN(CC)C(=O)C1CCN(Cc2nc3ccc(C)cc3[nH]2)CC1 | 593244 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][C][C][C][=N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][C][C][Ring1][P] | c19nc2ccc(C)cc2[nH]1.C18CCN7CC1.N456.C48=O.CC5.C6C.C79 |
Cc1ccc(C)c(NC(=O)CN(C)C(=O)c2ccccn2)c1 | 164887 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring2][Ring1][Branch1] | Cc1ccc(C)c6c1.c17ccccn1.C3(=O)C5.N45C.C47=O.N36 |
COc1cc(NC(=O)C(C)(C)C)cc(OC)c1OC | 269507 | [C][O][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][#C][O][C] | c13cc6cc4c15.C2(=O)C(C)(C)C.CO3.N26.O4C.O5C |
O=C(NCc1ccccn1)Nc1cccc(C(=O)N2CCCC2)c1 | 590275 | [O][=C][Branch1][O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][N][C][=C][C][=C][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][Ring1][=N] | c17cccc8c1.c19ccccn1.N15CCCC1.O=C34.C58=O.N36.C69.N47 |
CN(C)C(=O)c1ccc(C(=O)N2CCCCCC2)cc1 | 1126048 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][#C] | c15ccc6cc1.N14CCCCCC1.CN3C.C35=O.C46=O |
CC(c1cncs1)N(C)C(=O)c1csc(Cc2ccccc2)n1 | 1897458 | [C][C][Branch1][Branch2][C][=C][N][=C][S][Ring1][Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][S][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][N] | c15csc7n1.c18ccccc1.c16cncs1.CC46.N34C.C35=O.C78 |
CC(C)(C)c1noc(CCC(=O)NCC2CCOC2)n1 | 564000 | [C][C][Branch1][C][C][Branch1][C][C][C][=N][O][C][Branch1][S][C][C][C][=Branch1][C][=O][N][C][C][C][C][O][C][Ring1][Branch1][=N][Ring1][S] | c15noc6n1.C6CC3=O.C17CCOC1.CC5(C)C.N34.C47 |
CS(=O)(=O)N1CCc2cc(C(=O)Nc3ccccn3)ccc21 | 94776 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][C][=C][Ring1][#C][Ring2][Ring1][C] | N15CCc2cc7ccc21.c16ccccn1.CS5(=O)=O.C47=O.N46 |
NC(=O)C1CCCN(C(=O)Cc2n[nH]c(=O)c3ccccc23)C1 | 165331 | [N][C][=Branch1][C][=O][C][C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][C][=N][NH1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C][Ring2][Ring1][Ring2] | c16n[nH]c(=O)c2ccccc12.C15CCCN4C1.C4(=O)C6.NC5=O |
C=CCNS(=O)(=O)c1cccc(-c2nc(C(C)(C)OC)no2)c1 | 1279759 | [C][=C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][=N][C][Branch1][#Branch2][C][Branch1][C][C][Branch1][C][C][O][C][=N][O][Ring1][#Branch2][=C][Ring1][S] | S5(=O)(=O)c1cccc7c1.c17nc6no1.C36(C)C.C=CC4.N45.O3C |
COc1ccc2nc(NC(=O)N(C)Cc3ccncc3)sc2c1 | 1101064 | [C][O][C][=C][C][=C][N][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][S][C][Ring1][P][=C][Ring2][Ring1][Branch1] | c16ccc2nc8sc2c1.c19ccncc1.C45=O.N57C.CO6.N48.C79 |
Cc1c(C(=O)NCCc2ccc3c(c2)OCCO3)cnn1C | 528567 | [C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][=N][N][Ring2][Ring1][Ring2][C] | c17ccc2c(c1)OCCO2.Cc1c6cnn1C.C46=O.C5C7.N45 |
FC(F)Cn1ccc(NC2CCN(c3ccccc3)CC2)n1 | 1538723 | [F][C][Branch1][C][F][C][N][C][=C][C][Branch2][Ring1][Ring2][N][C][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][=N][Ring2][Ring1][C] | C16CCN5CC1.n17ccc4n1.c15ccccc1.FC(F)C7.N46 |
O=C(NC(CN1CCCC1=O)c1ccccc1)c1ccc(=O)[nH]c1 | 647040 | [O][=C][Branch2][Ring1][=Branch1][N][C][Branch1][#Branch2][C][N][C][C][C][C][Ring1][Branch1][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=Branch1][C][=O][NH1][C][=Ring1][#Branch1] | c14ccc(=O)[nH]c1.N15CCCC1=O.c16ccccc1.C36C5.O=C24.N23 |
CC(C)CNC(=O)c1ccccc1NC(=O)c1ccco1 | 1586988 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1] | c17ccccc15.c16ccco1.CC(C)C4.C27=O.C36=O.N24.N35 |
CCNc1ncnc2sc(C(=O)N(C)CCOC)c(C)c12 | 219494 | [C][C][N][C][=N][C][=N][C][S][C][Branch1][=N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][O][C][=C][Branch1][C][C][C][Ring2][Ring1][C][=Ring1][=C] | c17ncnc2sc8c(C)c12.C38=O.N36C.C6C4.CC5.N57.O4C |
Cn1cccc1C(=O)NCC1OCC2CCN(C(N)=O)CC21 | 1510150 | [C][N][C][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][O][C][C][C][C][N][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch2][Ring1][N] | C17OCC2CCN4CC21.Cn1cccc16.C36=O.C4(N)=O.N35.C57 |
CC(=O)NCCNc1nccn(CC(C)C)c1=O | 834225 | [C][C][=Branch1][C][=O][N][C][C][N][C][=N][C][=C][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Ring1][#Branch2][=O] | c15nccn6c1=O.C6C(C)C.CC2=O.C3C4.N23.N45 |
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