SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
COCCN1CCN(Cc2nnc(Cc3ccccc3C)o2)CC1=O | 1412609 | [C][O][C][C][N][C][C][N][Branch2][Ring1][Branch1][C][C][=N][N][=C][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][Ring1][=N][C][C][Ring2][Ring1][Ring2][=O] | N16CCN5CC1=O.c19ccccc1C.c17nnc8o1.C4C6.CO4.C57.C89 |
COCCNC(=O)C(C)n1ncc(Br)c1C | 63599 | [C][O][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][N][=C][C][Branch1][C][Br][=C][Ring1][=Branch1][C] | n15ncc(Br)c1C.C2(=O)C5C.C3C4.CO3.N24 |
CCCc1nnc(SCC(=O)Nc2ccc(CC)cc2)n1N | 117730 | [C][C][C][C][=N][N][=C][Branch2][Ring1][Ring2][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][C][C][C][=C][Ring1][Branch2][N][Ring2][Ring1][C][N] | c16nnc8n1N.c15ccc7cc1.C4C3=O.CCC6.S48.N35.C7C |
CNS(=O)(=O)c1ccc(NC(C)C(N)=O)c(N)c1 | 467875 | [C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][O][N][C][Branch1][C][C][C][Branch1][C][N][=O][C][Branch1][C][N][=C][Ring1][=N] | S3(=O)(=O)c1ccc4c(N)c1.C2(C)C(N)=O.CN3.N24 |
CCCNS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)on2)o1 | 450298 | [C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][O][N][=Ring1][=Branch2][O][Ring1][=C] | S4(=O)(=O)c1ccc6o1.c16cc5on1.C5(F)(F)F.CCC3.N34 |
O=C(Nc1ccc(F)cc1)c1nnn(-c2ccccc2)c1C1CC1 | 289271 | [O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][N][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][C][C][Ring1][Ring1] | c14ccc(F)cc1.c15nnn6c17.c16ccccc1.O=C35.C17CC1.N34 |
COc1ccc(C(O)Cn2cc(N)cn2)c(OC)c1 | 1115912 | [C][O][C][=C][C][=C][Branch1][S][C][Branch1][C][O][C][N][C][=C][Branch1][C][N][C][=N][Ring1][=Branch1][C][Branch1][Ring1][O][C][=C][Ring1][P] | c13ccc6c4c1.n15cc(N)cn1.C6(O)C5.CO3.O4C |
CC(NC(=O)c1cc(Br)c[nH]1)C1CC1 | 384077 | [C][C][Branch1][S][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][NH1][Ring1][=Branch1][C][C][C][Ring1][Ring1] | c14cc(Br)c[nH]1.CC35.C24=O.C15CC1.N23 |
Cc1ccc(CNC(=O)CNc2ccccc2-n2cccn2)cc1F | 1222212 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring2][Ring1][#Branch1][F] | Cc1ccc7cc1F.c16ccccc18.n18cccn1.C3(=O)C5.C47.N34.N56 |
COc1ccc(CNC(=O)NCCN2c3ccccc3CC2C)cc1 | 1564698 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][N][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][C][C][=C][Ring2][Ring1][#Branch1] | N19c2ccccc2CC1C.c16ccc%10cc1.C45=O.C8C9.CO6.C7%10.N47.N58 |
COc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1C(N)=O | 289217 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][Ring1][P][C][Branch1][C][N][=O] | c13ccc(S4(=O)=O)cc16.c15cccc(Cl)c1.C6(N)=O.CO3.N45 |
CCOCCN(CC)C(=O)c1ccc(OC)nn1 | 1182505 | [C][C][O][C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][N][=N][Ring1][Branch2] | c18ccc5nn1.C4C6.N267.C28=O.CC3.O34.C7C.O5C |
CC(C)CC(C)NC(=O)COc1ccc(C#N)cc1 | 488259 | [C][C][Branch1][C][C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2] | c14ccc(C#N)cc1.CC(C)CC5C.C2(=O)C3.N25.O34 |
CSc1sc(NC(=O)CCSc2ccccn2)nc1C | 1903685 | [C][S][C][S][C][Branch1][P][N][C][=Branch1][C][=O][C][C][S][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][C][=Ring1][P][C] | c16sc5nc1C.c17ccccn1.C3(=O)CC4.CS6.N35.S47 |
COc1cccc(CNC(=O)N2CCOC(C)(C)C2)c1OC | 1227359 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][N][C][C][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2][=C][Ring2][Ring1][C][O][C] | c15cccc8c16.N14CCOC(C)(C)C1.C34=O.CO5.C78.N37.O6C |
CC(=O)Nc1cccc(-n2cnnc2SCc2cc(C)on2)c1 | 437079 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][C][=N][N][=C][Ring1][Branch1][S][C][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][=C][Ring2][Ring1][Ring1] | c15cccc7c1.n17cnnc18.c16cc(C)on1.CC3=O.N35.S48.C46 |
NC(=O)C1CC(=O)N(C2CC2)C1c1ccc(F)c(F)c1 | 1450501 | [N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][=Branch2][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] | C13CC(=O)N4C15.c15ccc(F)c(F)c1.NC3=O.C14CC1 |
COc1ccnc(N2CCN(C(=O)c3sccc3C#N)CC2)n1 | 453632 | [C][O][C][=C][C][=N][C][Branch2][Ring1][Branch2][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][C][#N][C][C][Ring1][#C][=N][Ring2][Ring1][Branch1] | c15ccnc6n1.N16CCN4CC1.c17sccc1C#N.C47=O.CO5 |
Cc1cc(NC(=O)C2CCN(c3ccccc3F)CC2)no1 | 205782 | [C][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][=N][=N][O][Ring2][Ring1][Branch1] | C17CCN6CC1.c16ccccc1F.Cc1cc5no1.C47=O.N45 |
CCC1CCC(NC(=O)NCCNS(=O)(=O)CC)CC1 | 1233242 | [C][C][C][C][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][Ring2][Ring1][C] | C18CCC7CC1.S6(=O)(=O)CC.C23=O.C4C5.CC8.N27.N34.N56 |
C=CCOc1ccc(C(=O)N2CCC(C(N)=O)C2)cc1OC | 549895 | [C][=C][C][O][C][=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][=C][Ring1][S][O][C] | c15ccc8cc16.N13CCC7C1.C=CC4.C38=O.C7(N)=O.O45.O6C |
COCC(C)N1CC(C(=O)Nc2cc(Cl)cc(Cl)c2)CC1=O | 104251 | [C][O][C][C][Branch1][C][C][N][C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][Ring1][S][=O] | c15cc(Cl)cc(Cl)c1.N17CC6CC1=O.C4C7C.C36=O.CO4.N35 |
CCOc1cc(Cl)ccc1NC(=O)NCc1nc(C)sc1C | 1320042 | [C][C][O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][N][=C][Branch1][C][C][S][C][=Ring1][=Branch1][C] | c15cc(Cl)ccc17.c18nc(C)sc1C.C23=O.CC4.O45.N27.N36.C68 |
CC(O)(CNC(=O)CCSc1ccccc1)C1CC1 | 836343 | [C][C][Branch1][C][O][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1] | c16ccccc1.CC5(O)C3.C2(=O)CC4.C15CC1.N23.S46 |
O=C1C2=Nc3cc(-c4ccco4)nn3C(=O)C2CN1C1CCCCC1 | 1817683 | [O][=C][C][=N][C][=C][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][N][Ring1][#Branch2][C][=Branch1][C][=O][C][Ring1][#C][C][N][Ring2][Ring1][C][C][C][C][C][C][C][Ring1][=Branch1] | O=C1C2=Nc3cc6nn3C(=O)C2CN15.C15CCCCC1.c16ccco1 |
COc1cccc(N2CCN(C(=O)c3ccc(=O)n(C)c3)CC2)c1 | 1748913 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=C][N][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Ring1][Branch2][C][C][Ring1][S][=C][Ring2][Ring1][=Branch1] | c17ccc(=O)n(C)c1.c15cccc6c1.N16CCN4CC1.C47=O.CO5 |
COCC(=O)N1CCC2(CC1)NC(=O)c1ccccc12 | 1926901 | [C][O][C][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N] | N13CCC2(CC1)NC(=O)c1ccccc12.C4C3=O.CO4 |
Cc1nc(C(=O)NC(C)c2ccc(C#N)cc2)cs1 | 678792 | [C][C][=N][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][=C][S][Ring2][Ring1][C] | c16ccc(C#N)cc1.Cc1nc5cs1.C35=O.C46C.N34 |
CCC1CN(C(=O)c2ccccc2OCc2noc(C)n2)CCO1 | 891904 | [C][C][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=N][O][C][Branch1][C][C][=N][Ring1][=Branch1][C][C][O][Ring2][Ring1][=Branch1] | C17CN3CCO1.c16ccccc15.c18noc(C)n1.C36=O.CC7.O45.C48 |
Cc1ncncc1NCc1cccc(Cl)c1F | 1261575 | [C][C][=N][C][=N][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][F] | c14cccc(Cl)c1F.Cc1ncncc13.N23.C24 |
COc1ccc(CCC(=O)NCc2ccc(C)cc2)cc1OC | 79998 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring1][O][C] | c14ccc7cc15.c18ccc(C)cc1.C7CC3=O.CO4.N36.C68.O5C |
Cc1cc(C(C)NC(=O)N2CCCC(CC(N)=O)C2)cc(C)c1F | 1214616 | [C][C][=C][C][Branch2][Ring1][#Branch2][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][C][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][Ring1][#Branch2][=C][C][Branch1][C][C][=C][Ring2][Ring1][=Branch1][F] | Cc1cc7cc(C)c1F.N14CCCC6C1.C6C(N)=O.C57C.C34=O.N35 |
Cc1n[nH]c(-c2ccc(C(=O)OCc3ccccn3)cc2)n1 | 1076077 | [C][C][=N][NH1][C][Branch2][Ring1][=Branch2][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][S][=N][Ring2][Ring1][Branch1] | c18ccc6cc1.Cc1n[nH]c8n1.c17ccccn1.C46=O.O45.C57 |
CC(C)(C)C(NC(=O)c1ccc(S(N)(=O)=O)o1)c1cccs1 | 768284 | [C][C][Branch1][C][C][Branch1][C][C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][O][Ring1][=Branch2][C][=C][C][=C][S][Ring1][Branch1] | c14ccc(S(N)(=O)=O)o1.CC(C)(C)C35.c15cccs1.C24=O.N23 |
Cc1ccc(NC(=O)c2ccc(Br)cn2)cc1C | 834791 | [C][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=N][Ring1][#Branch1][C][=C][Ring1][S][C] | Cc1ccc4cc1C.c15ccc(Br)cn1.C35=O.N34 |
CN(C)C(=O)c1cnc(Cc2ccc(F)cc2)s1 | 969670 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][N][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][Ring1][=N] | c16ccc(F)cc1.c14cnc5s1.CN3C.C34=O.C56 |
COC(C)(C)CNC(=O)NCc1ccnc(OC(C)(C)C)c1 | 1448605 | [C][O][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][Branch1][#Branch2][O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][O] | c19ccnc6c1.C4(C)(C)C7.C5(C)(C)C.C23=O.CO4.N27.N38.C89.O56 |
O=C(C1CCOC1)N1CCN(c2cnccn2)CC1 | 1660278 | [O][=C][Branch1][Branch2][C][C][C][O][C][Ring1][Branch1][N][C][C][N][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N] | N13CCN4CC1.c14cnccn1.C15CCOC1.O=C35 |
COC(=O)C1CC(O)CN1C(=O)CCc1cc(OC)ccc1OC | 1484814 | [C][O][C][=Branch1][C][=O][C][C][C][Branch1][C][O][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][O][C] | c17cc4ccc15.C16CC(O)CN13.C3(=O)CC7.C26=O.CO2.O4C.O5C |
O=C1CN(C(=O)c2ccc3c(ccn3Cc3ccccc3)c2)CCN1 | 423805 | [O][=C][C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#C][C][=C][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][S][C][C][N][Ring2][Ring1][Branch2] | c15ccc2c(ccn26)c1.O=C1CN4CCN1.c17ccccc1.C45=O.C67 |
Cc1c(C(=O)Nc2cc(F)ccc2O)c(=O)oc2ccccc12 | 1284628 | [C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring2][Ring1][=Branch1][Ring1][=Branch1] | Cc1c5c(=O)oc2ccccc12.c14cc(F)ccc1O.C35=O.N34 |
Cc1nc(NC(=O)N2CCCC2CO)sc1C | 699511 | [C][C][N][=C][Branch1][#C][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][O][S][C][=Ring1][#C][C] | Cc1nc5sc1C.N14CCCC16.C34=O.N35.C6O |
CCCc1cc(C(=O)N2CCNC(=O)C2CC(=O)OC)[nH]n1 | 418533 | [C][C][C][C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1][C][C][=Branch1][C][=O][O][C][NH1][N][=Ring2][Ring1][Ring1] | N14CCNC(=O)C16.c17cc5[nH]n1.C6C3=O.CCC7.C45=O.O3C |
CNC(=O)c1ccc(NC(=O)COc2ccccc2C#N)cc1 | 81428 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][C][=C][Ring2][Ring1][Ring1] | c16ccccc1C#N.c18ccc7cc1.C4(=O)C5.C38=O.CN3.N47.O56 |
O=C1CC(c2noc(-c3ccccc3)n2)CN1CCc1ccccc1 | 1826097 | [O][=C][C][C][Branch2][Ring1][C][C][=N][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O][C][N][Ring1][S][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=C1CC6CN14.c16noc7n1.c17ccccc1.c15ccccc1.C4C5 |
CNC(=O)C1(NS(=O)(=O)c2cccs2)CCCCC1 | 681410 | [C][N][C][=Branch1][C][=O][C][Branch1][S][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][C][C][C][C][Ring1][#C] | S5(=O)(=O)c1cccs1.C146CCCCC1.C36=O.CN3.N45 |
COc1cc(C(=O)OCc2nccs2)cc(OC)c1C | 670566 | [C][O][C][=C][C][Branch1][=C][C][=Branch1][C][=O][O][C][C][=N][C][=C][S][Ring1][Branch1][=C][C][Branch1][Ring1][O][C][=C][Ring1][P][C] | c15cc7cc6c1C.c18nccs1.C37=O.CO5.O34.C48.O6C |
CCn1c(=O)n(Cc2nnc(SC)s2)c2ccccc21 | 1847703 | [C][C][N][C][=Branch1][C][=O][N][Branch1][=N][C][C][=N][N][=C][Branch1][Ring1][S][C][S][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][C] | n13c(=O)n4c2ccccc21.c15nnc6s1.CC3.C45.S6C |
Cc1ccc(S(=O)(=O)NC(CO)CC(C)C)s1 | 425975 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][C][Branch1][C][C][C][S][Ring1][S] | Cc1ccc(S3(=O)=O)s1.C2(CO)CC(C)C.N23 |
CC(=O)Nc1cc(C(=O)N2CCC(C)c3ccccc32)ccc1F | 1844288 | [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][=C][Ring1][=Branch1][Ring1][O][=C][C][=C][Ring2][Ring1][Ring1][F] | N15CCC(C)c2ccccc21.c16cc7ccc1F.CC4=O.C57=O.N46 |
COC(=O)C1CCN(C(=O)C2CC(=O)N(C3CCOCC3)C2)CC1 | 1915977 | [C][O][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][C][O][C][C][Ring1][=Branch1][C][Ring1][N][C][C][Ring2][Ring1][Ring2] | C16CCN5CC1.C17CC(=O)N8C1.C18CCOCC1.C46=O.C57=O.CO4 |
Cc1ccc(C(=O)NCc2ccnc(-n3ccnc3C)c2)c(O)c1 | 1666520 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][Branch1][=Branch2][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring1][N][C][Branch1][C][O][=C][Ring2][Ring1][#Branch1] | Cc1ccc6c(O)c1.c17ccnc8c1.n18ccnc1C.C46=O.N45.C57 |
CCc1nnc2sc(COc3ccc(Cl)cc3Cl)nn12 | 91837 | [C][C][C][=N][N][=C][S][C][Branch1][#C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][=N][N][Ring2][Ring1][C][Ring1][#C] | c16nnc2sc7nn12.c15ccc(Cl)cc1Cl.CC6.C47.O45 |
CCCS(=O)(=O)N1CC2OCC(=O)N(Cc3ccncc3)C2C1 | 1516962 | [C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring1][=C][C][Ring1][P] | N14CC2OCC(=O)N5C2C1.CCCS4(=O)=O.c16ccncc1.C56 |
COc1ccc(S(=O)(=O)NCC(C)C)cc1OC | 16387 | [C][O][C][=C][C][=C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][=C][Ring1][=C][O][C] | c12ccc(S5(=O)=O)cc13.C4C(C)C.CO2.N45.O3C |
CCOc1ccc(NS(=O)(=O)c2ccccc2)cc1F | 655474 | [C][C][O][C][=C][C][=C][Branch1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][S][F] | S5(=O)(=O)c1ccccc1.c14ccc6cc1F.CC3.O34.N56 |
COC(=O)C(C)OC(=O)CN1C(=O)CCOc2ccccc21 | 1271376 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N] | C4(=O)CN1C(=O)CCOc2ccccc21.C3(=O)C5C.CO3.O45 |
Cc1ccc(OCc2occc2C(=O)NC(C)C)cc1 | 105412 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][C][O][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=C][Ring2][Ring1][Ring1] | Cc1ccc5cc1.c18occc17.C37=O.C6(C)C.O45.C48.N36 |
CCN(C(C)COC)S(=O)(=O)c1ccc(C(F)(F)F)nc1 | 1487204 | [C][C][N][Branch1][Branch2][C][Branch1][C][C][C][O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][=C][Ring1][#Branch2] | S5(=O)(=O)c1ccc6nc1.C4(C)C2.C6(F)(F)F.N345.CC3.O2C |
C=CCn1c(C2CC2)nnc1S(=O)(=O)Cc1cccc(C)c1 | 1288101 | [C][=C][C][N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][N][=C][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1] | n13c5nnc1S(=O)(=O)C4.c14cccc(C)c1.C=CC3.C15CC1 |
CCn1nc(C(=O)NCCC(C)C)c(=O)c2ccccc21 | 544656 | [C][C][N][N][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring1] | n16nc5c(=O)c2ccccc21.C4CC(C)C.C35=O.CC6.N34 |
CC(C)(C)c1nnc(NC(=O)CN2CCCC3(C2)OCCO3)s1 | 1391893 | [C][C][Branch1][C][C][Branch1][C][C][C][=N][N][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][O][C][C][O][Ring1][=Branch1][S][Ring2][Ring1][Ring1] | N15CCCC2(C1)OCCO2.c17nnc6s1.CC7(C)C.C4(=O)C5.N46 |
N#Cc1nnn(-c2ccc(C(N)=O)cc2)c1CCc1ccccc1 | 1851918 | [N][#C][C][N][=N][N][Branch1][S][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][C][=Ring1][=C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | N#Cc1nnn6c14.c16ccc3cc1.c15ccccc1.C3(N)=O.C4C5 |
Cc1cc(NC(=O)c2c[nH]c(=O)n(Cc3cccs3)c2=O)on1 | 1282495 | [C][C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=C][NH1][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][Ring1][=N][=O][O][N][=Ring2][Ring1][=Branch1] | c16c[nH]c(=O)n7c1=O.Cc1cc5on1.c18cccs1.C46=O.N45.C78 |
CC(NC(N)=O)C(=O)N(Cc1ccccc1)C1CC1 | 585151 | [C][C][Branch1][#Branch1][N][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1] | c17ccccc1.CC4C3=O.C2(N)=O.N356.C16CC1.N24.C57 |
COc1ccc2c(=O)n(CCOc3ccc(N)c(C)c3)ccc2c1 | 793890 | [C][O][C][=C][C][=C][C][=Branch1][C][=O][N][Branch2][Ring1][C][C][C][O][C][=C][C][=C][Branch1][C][N][C][Branch1][C][C][=C][Ring1][Branch2][C][=C][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1] | c15ccc2c(=O)n7ccc2c1.c16ccc(N)c(C)c1.C7C4.CO5.O46 |
Cc1noc(-c2ccc(C(=O)N3CCCC3c3ccccc3)cc2)n1 | 360158 | [C][C][=N][O][C][Branch2][Ring1][S][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1][=N][Ring2][Ring1][Branch2] | c17ccc5cc1.Cc1noc7n1.N14CCCC16.c16ccccc1.C45=O |
CCCCNC(=O)Nc1ccc(NC(=O)C2CCCO2)cc1 | 589830 | [C][C][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1][C][=C][Ring1][=C] | c17ccc8cc1.C19CCCO1.CCCC6.C34=O.C59=O.N36.N47.N58 |
CCOc1ccc(NC2=NCC(=O)N2c2ccccc2)cc1 | 1589494 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=N][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | N5C1=NCC(=O)N16.c14ccc5cc1.c16ccccc1.CC3.O34 |
CC(C)c1cc(NC(=O)CS(=O)(=O)c2ccccc2F)on1 | 529392 | [C][C][Branch1][C][C][C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][O][N][=Ring2][Ring1][Ring1] | C3(=O)CS(=O)(=O)c1ccccc1F.c15cc4on1.CC5C.N34 |
Cc1ccnc2nc(C(=O)N(C)CCOCC3CC3)nn12 | 1306071 | [C][C][=C][C][=N][C][=N][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][O][C][C][C][C][Ring1][Ring1][=N][N][Ring2][Ring1][Ring2][Ring1][S] | Cc1ccnc2nc8nn12.C48=O.N47C.C7C5.C19CC1.O56.C69 |
COCCNC(=O)Cc1csc(-c2cccc(F)c2)n1 | 384861 | [C][O][C][C][N][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=N][Ring1][N] | c17cccc(F)c1.c16csc7n1.C3(=O)C6.C4C5.CO4.N35 |
COc1ccc(NC(=O)c2cc(-c3csc(C)n3)cn2C)cc1 | 285932 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch1][O][C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1][=C][N][Ring1][O][C][C][=C][Ring2][Ring1][Branch1] | c15ccc6cc1.c17cc8cn1C.c18csc(C)n1.C47=O.CO5.N46 |
CC(N(C)C(=O)NC1CCCN(Cc2ccccc2)C1=O)C1(C)CC1 | 1319511 | [C][C][Branch2][Ring1][=C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=O][C][Branch1][C][C][C][C][Ring1][Ring2] | C16CCCN7C1=O.c19ccccc1.C18(C)CC1.CC58.N35C.C34=O.N46.C79 |
CC(=O)N1CCC(c2cnc(NC3CCCOC3)cn2)CC1 | 1027274 | [C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Ring2][C][=C][N][=C][Branch1][#Branch2][N][C][C][C][C][O][C][Ring1][=Branch1][C][=N][Ring1][=N][C][C][Ring2][Ring1][Ring1] | N14CCC7CC1.c17cnc5cn1.C16CCCOC1.CC4=O.N56 |
Cn1c(NC(=O)CCC2CCCCC2)cc(=O)n(C)c1=O | 60180 | [C][N][C][Branch1][S][N][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][Ring1][=Branch1][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring2][Ring1][Ring1][=O] | Cn1c4cc(=O)n(C)c1=O.C15CCCCC1.C3(=O)CC5.N34 |
COc1cc(C)c(S(=O)(=O)N(C)CC2CCCC2)cc1OC | 804191 | [C][O][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][C][C][Ring1][Branch1][C][=C][Ring2][Ring1][C][O][C] | c13cc(C)c(S6(=O)=O)cc14.C17CCCC1.N56C.CO3.C57.O4C |
CCn1c(CC2CCN(C(=O)C3CCOC3)CC2)nn(C)c1=O | 919020 | [C][C][N][C][Branch2][Ring1][#Branch1][C][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][C][O][C][Ring1][Branch1][C][C][Ring1][=N][=N][N][Branch1][C][C][C][Ring2][Ring1][Ring2][=O] | n16c7nn(C)c1=O.C18CCN4CC1.C15CCOC1.C45=O.CC6.C78 |
Cc1nn(Cc2cccc(C(F)(F)F)c2)c(=O)c(C#N)c1C | 389764 | [C][C][=N][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][=C][Ring2][Ring1][Ring2][C] | Cc1nn3c(=O)c(C#N)c1C.c14cccc5c1.C5(F)(F)F.C34 |
Cc1noc(C)c1S(=O)(=O)NC1CC1c1ccccc1 | 671975 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1noc(C)c1S2(=O)=O.c14ccccc1.C13CC14.N23 |
CCc1nccc(-c2nccn2C(C(=O)OC)c2cccc(C)c2)n1 | 1871423 | [C][C][C][=N][C][=C][C][Branch2][Ring1][N][C][=N][C][=C][N][Ring1][Branch1][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][=N][Ring2][Ring1][#Branch1] | c15nccc7n1.c16cccc(C)c1.c17nccn14.C46C3=O.CC5.O3C |
Cc1ccc(OCCCNC(=O)c2scnc2C2CC2)cc1 | 1354309 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][O][C][C][C][N][C][=Branch1][C][=O][C][S][C][=N][C][=Ring1][Branch1][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][Branch1] | Cc1ccc5cc1.c17scnc18.C4CC6.C37=O.C18CC1.O45.N36 |
Cc1c(C(=O)NCC(C)C)c(C(F)(F)F)nn1C(C)C | 590854 | [C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][N][Ring1][S][C][Branch1][C][C][C] | Cc1c4c6nn15.C3C(C)C.C6(F)(F)F.C24=O.C5(C)C.N23 |
CC1(C)C(=O)NCCN1C(=O)c1scnc1C1CC1 | 1374751 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][Ring1][Branch2][C][=Branch1][C][=O][C][S][C][=N][C][=Ring1][Branch1][C][C][C][Ring1][Ring1] | CC1(C)C(=O)NCCN12.c13scnc14.C23=O.C14CC1 |
CC(C)CCNC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3 | 277527 | [C][C][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][C][=O][N][C][=Branch1][Branch2][=N][C][Ring1][#Branch1][=C][Ring1][O][C][C][C][Ring1][Branch2] | c16ccc2c(=O)n3c(nc2c1)CCC3.CC(C)CC5.C46=O.N45 |
COc1cccc(CC(=O)Nc2ccc3c(c2)CCC(=O)N3)c1 | 423034 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Ring1][Branch2][=C][Ring2][Ring1][Branch1] | c16ccc2c(c1)CCC(=O)N2.c15cccc7c1.C7C4=O.CO5.N46 |
CC(=O)Nc1cccc(NCc2cc(=O)oc3c(C)c(C)ccc23)c1 | 152453 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][C][C][=C][C][=Branch1][C][=O][O][C][=C][Branch1][C][C][C][Branch1][C][C][=C][C][=C][Ring1][=N][Ring1][Branch2][=C][Ring2][Ring1][Branch1] | c18cc(=O)oc2c(C)c(C)ccc12.c16cccc7c1.CC4=O.N46.N57.C58 |
CCOc1cc(F)ccc1NC(=O)CN(C)S(C)(=O)=O | 621259 | [C][C][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O] | c14cc(F)ccc17.C2(=O)C5.S6(C)(=O)=O.N56C.CC3.O34.N27 |
CC(=O)NC(NC(C)=O)c1coc2ccc(F)cc2c1=O | 227693 | [C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][O][=O] | c17coc2ccc(F)cc2c1=O.CC3=O.C567.C4(C)=O.N35.N46 |
O=C(Cc1csc(-c2cccc(Br)c2)n1)NC1CC1 | 247547 | [O][=C][Branch2][Ring1][=Branch1][C][C][=C][S][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][=N][Ring1][N][N][C][C][C][Ring1][Ring1] | c16cccc(Br)c1.c15csc6n1.O=C3C5.C14CC1.N34 |
CCOc1ccc(CN2CCC(c3cc(=O)[nH]c(C)n3)C2)cc1OC | 307919 | [C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][N][C][C][C][Branch1][#C][C][=C][C][=Branch1][C][=O][NH1][C][Branch1][C][C][=N][Ring1][Branch2][C][Ring1][=N][C][=C][Ring2][Ring1][Ring2][O][C] | c15ccc8cc16.c19cc(=O)[nH]c(C)n1.N17CCC9C1.CC4.O45.C78.O6C |
O=C1CCCCCN1CCCNc1nccn2cnnc12 | 1022238 | [O][=C][C][C][C][C][C][N][Ring1][#Branch1][C][C][C][N][C][=N][C][=C][N][C][=N][N][=C][Ring1][=Branch2][Ring1][Branch1] | c14nccn2cnnc12.O=C1CCCCCN15.C5CC3.N34 |
O=C(NC1C(c2ccccc2)CC(O)C1O)C1CCOCC1 | 1023315 | [O][=C][Branch2][Ring1][#Branch1][N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][O][C][Ring1][N][O][C][C][C][O][C][C][Ring1][=Branch1] | C14C6CC(O)C1O.c16ccccc1.C15CCOCC1.O=C35.N34 |
Cc1nc(C)c(C(=O)NCCNC(=O)c2ccco2)s1 | 387021 | [C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][S][Ring2][Ring1][Ring1] | Cc1nc(C)c7s1.c18ccco1.C37=O.C5C6.C48=O.N35.N46 |
CC(C)(C)n1nc(C(=O)NCc2ccncc2)cc1C1CC1 | 643395 | [C][C][Branch1][C][C][Branch1][C][C][N][N][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring1][#C][C][C][C][Ring1][Ring1] | n16nc5cc18.c17ccncc1.CC6(C)C.C35=O.C18CC1.N34.C47 |
CCS(=O)(=O)NC(c1ccccc1)c1ccc(F)cc1 | 674854 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c15ccc(F)cc1.c14ccccc1.CCS3(=O)=O.C245.N23 |
O=C(CCNC(=O)c1nc2ccccn2n1)NCC1CCCCC1 | 1173551 | [O][=C][Branch2][Ring1][Branch1][C][C][N][C][=Branch1][C][=O][C][N][=C][C][=C][C][=C][N][Ring1][=Branch1][N][=Ring1][=Branch2][N][C][C][C][C][C][C][C][Ring1][=Branch1] | c17nc2ccccn2n1.C18CCCCC1.O=C3CC5.C47=O.N45.N36.C68 |
CCSc1nc2n(n1)C(c1cccs1)C(C(N)=O)=C(C)N2 | 337256 | [C][C][S][C][N][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Branch1][C][C][N][Ring1][S] | c14nc2n(n1)C(c1cccs1)C(C(N)=O)=C(C)N2.CC3.S34 |
CC(C)c1ncc(CN2CCOCC23CCC3)s1 | 1444538 | [C][C][Branch1][C][C][C][=N][C][=C][Branch1][#C][C][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring2][S][Ring1][#C] | N14CCOCC12CCC2.c15ncc6s1.CC5C.C46 |
Cc1ccc(NS(=O)(=O)c2cc(C(N)=O)ccc2Cl)c(C)c1 | 37226 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][C][=C][Ring1][=Branch2][Cl][C][Branch1][C][C][=C][Ring2][Ring1][Branch1] | S3(=O)(=O)c1cc5ccc1Cl.Cc1ccc4c(C)c1.C5(N)=O.N34 |
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