SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
COc1ccc(NC(=O)COc2cccc(C#N)c2)cc1OC | 77384 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring1][O][C] | c15ccc8cc17.c16cccc(C#N)c1.C3(=O)C4.CO5.N38.O46.O7C |
Cc1ccc(OCC(O)Cn2nc(C)c3c(C)onc3c2=O)cc1 | 1674595 | [C][C][=C][C][=C][Branch2][Ring1][N][O][C][C][Branch1][C][O][C][N][N][=C][Branch1][C][C][C][=C][Branch1][C][C][O][N][=C][Ring1][=Branch1][C][Ring1][O][=O][C][=C][Ring2][Ring1][#Branch1] | n16nc(C)c2c(C)onc2c1=O.Cc1ccc5cc1.C4C(O)C6.O45 |
CNC(=O)c1cc(Cl)ccc1NC(=O)c1ccnc(SC)c1 | 1541939 | [C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][Ring1][S][C][=C][Ring1][Branch2] | c15cc(Cl)ccc14.c16ccnc7c1.C25=O.C36=O.CN2.N34.S7C |
Cc1ccsc1CNC(=O)Nc1nnc(C(F)F)s1 | 676576 | [C][C][C][=C][S][C][=Ring1][Branch1][C][N][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch1][C][Branch1][C][F][F][S][Ring1][Branch2] | Cc1ccsc16.c15nnc7s1.C23=O.C7(F)F.C46.N24.N35 |
CCOc1ccccc1C(O)CN1CC(C)OC(C)C1 | 1649967 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][N][C][C][Branch1][C][C][O][C][Branch1][C][C][C][Ring1][Branch2] | N14CC(C)OC(C)C1.c13ccccc15.C5(O)C4.CC2.O23 |
Cc1sc(NC(=O)c2ccc(OCC3CC3)nc2)c(C(N)=O)c1C | 1125586 | [C][C][S][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring1][N][=C][Ring1][O][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=Ring2][Ring1][=Branch1][C] | Cc1sc7c9c1C.c18ccc6nc1.C48=O.C1%10CC1.C9(N)=O.N47.O56.C5%10 |
CCOc1ccccc1CC(CO)c1ccccc1OC | 1608614 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C] | c13ccccc15.c16ccccc14.C5C6CO.CC2.O23.O4C |
COC(=O)c1ccc(S(=O)(=O)N2CCC(c3ncc[nH]3)CC2)o1 | 1076752 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][Branch2][C][=N][C][=C][NH1][Ring1][Branch1][C][C][Ring1][O][O][Ring2][Ring1][Ring1] | c16ccc(S5(=O)=O)o1.N15CCC7CC1.c17ncc[nH]1.C46=O.CO4 |
CCC(OC1CCCCC1)C(=O)NC(C)c1c(C)nn(C)c1C | 1275756 | [C][C][C][Branch1][#Branch2][O][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][C] | c16c(C)nn(C)c1C.CCC3C2=O.C14CCCCC1.C56C.O34.N25 |
CS(=O)(=O)N1CCc2cc(C(=O)OC3CCCC3)ccc21 | 829716 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=C][C][Branch1][=N][C][=Branch1][C][=O][O][C][C][C][C][C][Ring1][Branch1][=C][C][=C][Ring1][=C][Ring1][P] | N16CCc2cc7ccc21.C15CCCC1.CS6(=O)=O.C47=O.O45 |
Cc1ccccc1C1CN(C(=O)CCC2CCCO2)C(C)CO1 | 1104352 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][C][C][C][C][O][Ring1][Branch1][C][Branch1][C][C][C][O][Ring1][S] | C15CN3C(C)CO1.Cc1ccccc15.C3(=O)CC4.C14CCCO1 |
Cc1ccc(-c2noc(C3CCCN3c3nc(C)cc(=O)[nH]3)n2)cc1 | 1701648 | [C][C][=C][C][=C][Branch2][Ring1][P][C][=N][O][C][Branch2][Ring1][=Branch1][C][C][C][C][N][Ring1][Branch1][C][=N][C][Branch1][C][C][=C][C][=Branch1][C][=O][NH1][Ring1][Branch2][=N][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2] | c14nc(C)cc(=O)[nH]1.Cc1ccc6cc1.c16noc5n1.C15CCCN14 |
Cc1cnc(C(=O)N(CC2CCCO2)c2ccncc2)cn1 | 1062994 | [C][C][=C][N][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][C][C][C][O][Ring1][Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=N][Ring2][Ring1][Branch1] | Cc1cnc6cn1.c15ccncc1.C17CCCO1.C36=O.N345.C47 |
CCCN1CCN(C(=O)C2CCCN(S(C)(=O)=O)C2)CC1 | 398783 | [C][C][C][N][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][#Branch2][C][C][Ring2][Ring1][C] | N14CCN3CC1.C16CCCN5C1.S5(C)(=O)=O.CCC4.C36=O |
Cc1cnn(CC2CCCN2C(=O)CCCc2nc(C)no2)c1 | 990646 | [C][C][C][=N][N][Branch2][Ring1][#Branch2][C][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][=N][C][Branch1][C][C][=N][O][Ring1][=Branch1][C][=Ring2][Ring1][=Branch1] | Cc1cnn4c1.C15CCCN13.C3(=O)CCC6.c16nc(C)no1.C45 |
O=C(C1CCCN1C(=O)c1scc2c1OCO2)N1CCCCC1 | 1173815 | [O][=C][Branch2][Ring1][Branch2][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][O][C][O][Ring1][Branch1][N][C][C][C][C][C][Ring1][=Branch1] | c16scc2c1OCO2.C15CCCN14.N13CCCCC1.O=C35.C46=O |
O=C(COc1ccc(F)cc1)N1CCC(Oc2cccnc2)CC1 | 1397874 | [O][=C][Branch1][=C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][C][Branch1][#Branch2][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][=N] | c16ccc(F)cc1.N13CCC5CC1.c17cccnc1.O=C3C4.O46.O57 |
C=CCn1c(-c2ccccc2)nnc1S(=O)(=O)Cc1cc(C)on1 | 1079674 | [C][=C][C][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][=C][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1] | n13c5nnc1S(=O)(=O)C4.c15ccccc1.c14cc(C)on1.C=CC3 |
CCCC(=O)Nc1cc(C#N)ccc1OC(F)F | 1111611 | [C][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][O][C][Branch1][C][F][F] | c14cc(C#N)ccc13.CCCC2=O.O3C(F)F.N24 |
O=C(COC(=O)c1ccc(Br)cc1)NCC(F)(F)F | 1592612 | [O][=C][Branch2][Ring1][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][C][C][Branch1][C][F][Branch1][C][F][F] | c16ccc(Br)cc1.C5C(F)(F)F.O=C3C4.C26=O.O24.N35 |
Cc1ccc(C(C)NC(=O)NCc2cc3ccccc3o2)o1 | 1164425 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][O][Ring2][Ring1][Branch1] | c19cc2ccccc2o1.Cc1ccc8o1.C68C.C45=O.N46.N57.C79 |
CC1(C)C(=O)NCCN1Cc1cc(Cl)ccc1F | 1440423 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][Ring1][Branch2][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][F] | CC1(C)C(=O)NCCN12.c13cc(Cl)ccc1F.C23 |
Cc1cccc(C)c1OCCNC(=O)NCC(F)(F)F | 551075 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][O][C][C][N][C][=Branch1][C][=O][N][C][C][Branch1][C][F][Branch1][C][F][F] | Cc1cccc(C)c15.C7C(F)(F)F.C4C6.C23=O.O45.N26.N37 |
CCNc1ccccc1S(=O)(=O)NC(C)C1CC1 | 1839415 | [C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][Ring1][Ring1] | c15ccccc1S4(=O)=O.C36C.C16CC1.CC2.N25.N34 |
Cc1ccc(NC(=O)c2ccc(CNC(=O)c3ccccc3)o2)cc1 | 283097 | [C][C][=C][C][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#C][C][=C][Ring2][Ring1][Branch2] | Cc1ccc7cc1.c18ccc%10o1.c19ccccc1.C48=O.C59=O.N47.C6%10.N56 |
O=C(CO)NCc1cccnc1Oc1cccc(C(F)(F)F)c1 | 1685944 | [O][=C][Branch1][Ring1][C][O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2] | c16cccnc13.c14cccc7c1.O=C2CO.C7(F)(F)F.N25.C56.O34 |
CCCCn1c(SCC(=O)c2ccc(F)c(F)c2)n[nH]c1=O | 154448 | [C][C][C][C][N][C][Branch2][Ring1][Branch1][S][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][=N][NH1][C][Ring1][P][=O] | c14ccc(F)c(F)c1.n15c6n[nH]c1=O.CCCC5.C3C4=O.S36 |
CCCCNC(=O)c1nn(-c2ccc(Cl)cc2)c(=O)n(C)c1=O | 864607 | [C][C][C][C][N][C][=Branch1][C][=O][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#C][=O] | c15nn6c(=O)n(C)c1=O.c16ccc(Cl)cc1.CCCC4.C35=O.N34 |
COCC(=O)N(C)Cc1cc(-c2cc(OC)ccc2OC)on1 | 468736 | [C][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=C][Branch1][#C][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][O][C][O][N][=Ring1][#C] | c19cc5ccc16.c18cc9on1.C4C3=O.N37C.CO4.C78.O5C.O6C |
Cc1nn(C)c2[nH]nc(NC(=O)Cc3c(F)cccc3F)c12 | 1300631 | [C][C][=N][N][Branch1][C][C][C][NH1][N][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][Ring2][Ring1][Branch1][=Ring1][P] | Cc1nn(C)c2[nH]nc5c12.c16c(F)cccc1F.C4(=O)C6.N45 |
CCOC(C)C(=O)N1CCN(C(=O)c2ccc(O)cc2)CC1 | 887531 | [C][C][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][Ring1][#C] | N13CCN4CC1.c17ccc(O)cc1.C6(C)C3=O.C47=O.CC5.O56 |
Cc1ccc(NC(=O)C2CCOCC2)c(Br)c1 | 278717 | [C][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][C][C][O][C][C][Ring1][=Branch1][C][Branch1][C][Br][=C][Ring1][S] | Cc1ccc4c(Br)c1.C15CCOCC1.C35=O.N34 |
CC(C)c1nccc(CN2CCC(=O)N(CC3CC3)C(C(C)C)C2)n1 | 977661 | [C][C][Branch1][C][C][C][=N][C][=C][C][Branch2][Ring1][=N][C][N][C][C][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring1][#C][=N][Ring2][Ring1][=Branch1] | N14CCC(=O)N5C6C1.c17nccc8n1.CC7C.C19CC1.C6(C)C.C48.C59 |
Cc1cnc(NC(=O)C(NC(=O)Nc2ccccc2)C(C)C)s1 | 1687958 | [C][C][=C][N][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][Branch1][#C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][S][Ring2][Ring1][=Branch1] | C3(=O)C6C(C)C.Cc1cnc7s1.c18ccccc1.C45=O.N37.N46.N58 |
Cc1ccc(C(=O)N2CCCC(c3nnc(C)s3)C2)cc1 | 507999 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][C][Branch1][O][C][=N][N][=C][Branch1][C][C][S][Ring1][=Branch1][C][Ring1][N][C][=C][Ring2][Ring1][Ring2] | Cc1ccc5cc1.N14CCCC6C1.c16nnc(C)s1.C45=O |
NC(=O)C1(CNC(=O)Cc2ccc(F)cc2)CCOCC1 | 732723 | [N][C][=Branch1][C][=O][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][O][C][C][Ring2][Ring1][C] | C156CCOCC1.c17ccc(F)cc1.C3(=O)C7.NC5=O.C46.N34 |
Cc1cccc(C(=O)Nc2cccc3ncccc23)c1N | 302117 | [C][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=C][Ring2][Ring1][Ring1][N] | c15cccc2ncccc12.Cc1cccc6c1N.C46=O.N45 |
CCc1ccccc1NC(=O)CCNC(=O)c1cccc(OC)c1 | 335360 | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2] | c18ccccc16.c17cccc4c1.C2(=O)CC5.C37=O.CC8.N26.N35.O4C |
Cc1nnc(SCC(=O)Nc2ccnn2C(C)C)n1N | 420686 | [C][C][=N][N][=C][Branch2][Ring1][Ring2][S][C][C][=Branch1][C][=O][N][C][=C][C][=N][N][Ring1][Branch1][C][Branch1][C][C][C][N][Ring2][Ring1][C][N] | Cc1nnc7n1N.c15ccnn16.C4C3=O.C6(C)C.S47.N35 |
CCC1CCc2nc(NC(=O)c3cc[nH]n3)sc2C1 | 623222 | [C][C][C][C][C][C][N][=C][Branch1][=N][N][C][=Branch1][C][=O][C][C][=C][NH1][N][=Ring1][Branch1][S][C][=Ring1][=N][C][Ring1][P] | C17CCc2nc5sc2C1.c16cc[nH]n1.C46=O.CC7.N45 |
c1ccc2oc(C3CCCN(c4nc(C5CC5)ns4)C3)nc2c1 | 1735906 | [C][=C][C][=C][O][C][Branch2][Ring1][=Branch2][C][C][C][C][N][Branch1][#C][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][S][Ring1][Branch2][C][Ring1][=C][=N][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1] | c1ccc2oc7nc2c1.C17CCCN6C1.c16nc8ns1.C18CC1 |
CN(C)C(=O)c1ccc(-c2cccc3c2CCNC3)s1 | 979669 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][C][Ring1][=Branch1][S][Ring1][#C] | c16cccc2c1CCNC2.c15ccc6s1.CN4C.C45=O |
Cc1cnn(-c2cc(N3CCC(c4cc(=O)[nH]cn4)CC3)ncn2)c1 | 365314 | [C][C][C][=N][N][Branch2][Ring2][C][C][=C][C][Branch2][Ring1][=Branch1][N][C][C][C][Branch1][N][C][=C][C][=Branch1][C][=O][NH1][C][=N][Ring1][#Branch1][C][C][Ring1][=N][=N][C][=N][Ring2][Ring1][Ring1][C][=Ring2][Ring1][Branch2] | c16cc5ncn1.N15CCC7CC1.c17cc(=O)[nH]cn1.Cc1cnn6c1 |
COC(=O)CCCCNC(=O)N(C)C1CCCCC1 | 929543 | [C][O][C][=Branch1][C][=O][C][C][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][C][C][Ring1][=Branch1] | C2(=O)CCCC5.C16CCCCC1.C34=O.N46C.CO2.N35 |
CSc1sc(NC(=O)c2ccnc(C)n2)nc1C | 811518 | [C][S][C][S][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][C][C][=N][Ring1][#Branch1][=N][C][=Ring1][#C][C] | c16sc4nc1C.c15ccnc(C)n1.C35=O.CS6.N34 |
Cc1csc(C2CN(CC(O)c3ccccc3F)CCO2)n1 | 885159 | [C][C][=C][S][C][Branch2][Ring1][=Branch2][C][C][N][Branch1][#C][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][O][Ring1][S][=N][Ring2][Ring1][Branch1] | C16CN4CCO1.c15ccccc1F.Cc1csc6n1.C4C5O |
COc1cccc(C(=O)NCCC(F)(F)F)c1F | 1386439 | [C][O][C][=C][C][=C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#C][F] | c13cccc5c1F.C4CC(F)(F)F.C25=O.CO3.N24 |
O=C(Nc1cnn(CC2CCCO2)c1)c1cc(Cl)ccc1O | 777471 | [O][=C][Branch2][Ring1][Ring1][N][C][C][=N][N][Branch1][=Branch2][C][C][C][C][C][O][Ring1][Branch1][C][=Ring1][O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O] | c15cc(Cl)ccc1O.c14cnn6c1.C17CCCO1.O=C35.N34.C67 |
CCc1ccccc1OCC(=O)N1CCC(C#N)CC1 | 1822187 | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][C][C][Branch1][Ring1][C][#N][C][C][Ring1][Branch2] | N12CCC(C#N)CC1.c15ccccc14.C3C2=O.CC5.O34 |
O=C(NCCc1ccccc1)NCc1ccnc(OC2CCC2)c1 | 1733509 | [O][=C][Branch1][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=N][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring2][=C][Ring1][O] | c1%10ccnc5c1.c19ccccc1.C16CCC1.O=C34.C7C9.N37.N48.C8%10.O56 |
CSc1ccc(Cl)c(C(=O)Nc2ccn(C)n2)c1 | 372205 | [C][S][C][=C][C][=C][Branch1][C][Cl][C][Branch1][S][C][=Branch1][C][=O][N][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1][=C][Ring1][S] | c16ccc(Cl)c5c1.c14ccn(C)n1.C35=O.CS6.N34 |
CCN(CC)C(=O)NC1CCc2cc(F)ccc21 | 774766 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2] | N4C1CCc2cc(F)ccc21.N356.C34=O.CC5.C6C |
O=C(NC(c1ccccc1)c1ccncc1)C1CCC1 | 147806 | [O][=C][Branch2][Ring1][Branch1][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][Ring2] | c15ccccc1.c16ccncc1.C14CCC1.O=C24.C356.N23 |
COCCNS(=O)(=O)c1cc2c3c(c1)CC(=O)N3CCC2 | 94197 | [C][O][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C][C][Ring1][O] | S6(=O)(=O)c1cc2c3c(c1)CC(=O)N3CCC2.C4C5.CO4.N56 |
CCNc1nc(C)cc(N2CCN(C(=O)C(C)(C)C)CC2)n1 | 1034951 | [C][C][N][C][=N][C][Branch1][C][C][=C][C][Branch2][Ring1][#Branch1][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][N][=N][Ring2][Ring1][Ring1] | c15nc6cc(C)n1.N16CCN3CC1.C3(=O)C(C)(C)C.CC4.N45 |
C=CCNC(=O)N1CCN(CC(O)c2ccco2)CC1 | 1282910 | [C][=C][C][N][C][=Branch1][C][=O][N][C][C][N][Branch1][=N][C][C][Branch1][C][O][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][=C] | N14CCN6CC1.c17ccco1.C6C7O.C=CC5.C34=O.N35 |
CN(C)c1ccc(S(=O)(=O)N(C)C)cc1NC(N)=O | 1186882 | [C][N][Branch1][C][C][C][=C][C][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][N][N][C][Branch1][C][N][=O] | c14ccc(S3(=O)=O)cc15.CN4C.N3(C)C.C2(N)=O.N25 |
CCc1c(C(=O)N(CC)CCO)cnn1-c1ccc(C)cc1 | 1553287 | [C][C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C][O][C][=N][N][Ring1][=N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | c16c5cnn17.c17ccc(C)cc1.C25=O.N234.C4CO.CC6.C3C |
COC(=O)c1cccc(C(=O)NC2CCN(c3cnn(C)c3)C2=O)n1 | 1695360 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][N][Branch1][O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][Ring1][O][=O][=N][Ring2][Ring1][Branch1] | c17cccc8n1.C16CCN9C1=O.c19cnn(C)c1.C47=O.C58=O.CO4.N56 |
Cn1cc(CNC(=O)NCCCN2CCCC2=O)cn1 | 663053 | [C][N][C][=C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][N][C][C][C][N][C][C][C][C][Ring1][Branch1][=O][C][=N][Ring2][Ring1][Ring1] | Cn1cc8cn1.N17CCCC1=O.C6CC7.C34=O.C58.N35.N46 |
Nc1cc(NC(=O)COCc2ccccc2)ccc1Cl | 354203 | [N][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][C][Cl] | Nc1cc6ccc1Cl.c17ccccc1.C3(=O)C4.N36.O45.C57 |
CN(C)C(=O)N1CCC(C(=O)N2CCc3cc(F)ccc3C2)CC1 | 1423944 | [C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][Ring1][O][C][C][Ring2][Ring1][Ring1] | N16CCc2cc(F)ccc2C1.N15CCC7CC1.CN4C.C45=O.C67=O |
Cc1cc(C)c(CNC(=O)c2nc(-c3cccs3)oc2C)c(=O)[nH]1 | 1089547 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][O][C][=Ring1][#Branch2][C][C][=Branch1][C][=O][NH1][Ring2][Ring1][#Branch1] | Cc1cc(C)c7c(=O)[nH]1.c16nc8oc1C.c18cccs1.C46=O.C57.N45 |
CCCC(=O)c1ccn(S(=O)(=O)c2ccc(C)cc2)c1 | 1901881 | [C][C][C][C][=Branch1][C][=O][C][C][=C][N][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=Ring1][#C] | c13ccn(S(=O)(=O)c2ccc(C)cc2)c1.CCCC3=O |
CC(=O)N1CCC(C(=O)N2CCCCC2CCc2ccccc2)CC1 | 1362743 | [C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][=Branch1] | N13CCC5CC1.N14CCCCC16.c17ccccc1.CC3=O.C45=O.C6C7 |
CCOC(=O)C1=C(CNc2ccc(C#N)cc2)NC(=O)NC1 | 275629 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][#C][C][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][N][C][Ring1][P] | C3(=O)C1=C(C5)NC(=O)NC1.c16ccc(C#N)cc1.CC4.O34.N56 |
CCc1nn(CC(=O)N2CCOCC2)c(=O)c2cc3sccc3n12 | 107078 | [C][C][C][=N][N][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][S][C][=C][C][=Ring1][Branch1][N][Ring2][Ring1][=Branch1][Ring1][Branch2] | c16nn5c(=O)c2cc3sccc3n12.N14CCOCC1.C5C4=O.CC6 |
Cc1cc(C)n2nc(C(=O)NCc3ccc(OC(C)C)cc3)nc2n1 | 990218 | [C][C][C][=C][Branch1][C][C][N][N][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][N][=C][Ring2][Ring1][Ring1][N][=Ring2][Ring1][Branch2] | Cc1cc(C)n2nc8nc2n1.c19ccc6cc1.C48=O.C5(C)C.N47.C79.O56 |
Cc1cccc(NCc2c[nH]nc2-c2cccs2)c1 | 1815354 | [C][C][=C][C][=C][C][Branch1][P][N][C][C][=C][NH1][N][=C][Ring1][Branch1][C][=C][C][=C][S][Ring1][Branch1][=C][Ring2][Ring1][C] | Cc1cccc4c1.c15c[nH]nc16.c16cccs1.N34.C35 |
COC(=O)c1ccc(S(=O)(=O)NCc2ccc(OC)cc2)n1C | 7542 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][N][Ring2][Ring1][C][C] | c17ccc(S6(=O)=O)n1C.c18ccc4cc1.C37=O.CO3.N56.C58.O4C |
CN1CC(C(=O)N(C)Cc2ccc(Oc3ccccc3)cc2)CC1=O | 1159144 | [C][N][C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][C][C][Ring2][Ring1][#Branch1][=O] | CN1CC8CC1=O.c19ccc5cc1.c16ccccc1.C48=O.N47C.C79.O56 |
c1cc(-c2cncnc2)cc(-c2ccn(CC3CCCCO3)n2)c1 | 335728 | [C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][C][Branch2][Ring1][Ring1][C][C][=C][N][Branch1][#Branch2][C][C][C][C][C][C][O][Ring1][=Branch1][N][=Ring1][N][=C][Ring2][Ring1][Branch2] | c1cc6cc7c1.c17cncnc1.c16ccn4n1.C15CCCCO1.C45 |
OCCn1ccnc1-c1ccc(-c2ccccc2Cl)o1 | 912085 | [O][C][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][O][Ring1][N] | c15ccccc1Cl.n13ccnc14.c14ccc5o1.OCC3 |
CCc1nn2c(=O)cc(CNc3ccc(F)cc3Cl)nc2s1 | 410092 | [C][C][C][=N][N][C][=Branch1][C][=O][C][=C][Branch1][#C][C][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl][N][=C][Ring1][P][S][Ring2][Ring1][Ring2] | c16nn2c(=O)cc7nc2s1.c15ccc(F)cc1Cl.CC6.C47.N45 |
CCOC(=O)N1CCN(c2ccn3nc(N)nc3c2)CC1 | 1253203 | [C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch1][P][C][C][=C][N][N][=C][Branch1][C][N][N][=C][Ring1][=Branch1][C][=Ring1][#Branch2][C][C][Ring1][S] | c17ccn2nc(N)nc2c1.N15CCN7CC1.C45=O.CC6.O46 |
Cc1cc(C)c(NC(=O)CNC(=O)c2cc(C)no2)c(C)c1 | 296970 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=N][O][Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Ring1][Branch1] | Cc1cc(C)c6c(C)c1.c17cc(C)no1.C3(=O)C5.C47=O.N36.N45 |
CCc1ncc2c(n1)CN(Cc1c(C)noc1C)CC2 | 956502 | [C][C][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][N][Branch1][=N][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][C][C][Ring1][#C] | c14ncc2c(n1)CN3CC2.c15c(C)noc1C.CC4.C35 |
NC(=O)CNC(=O)C1CCN(c2nc3ccccc3o2)CC1 | 1051336 | [N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][C][N][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][C][Ring1][#C] | c16nc2ccccc2o1.C17CCN6CC1.NC(=O)C5.C47=O.N45 |
CC(C)OC(=O)Cn1nc(C#N)cc1-c1ccco1 | 1128898 | [C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][N][N][=C][Branch1][Ring1][C][#N][C][=C][Ring1][#Branch1][C][=C][C][=C][O][Ring1][Branch1] | n14nc(C#N)cc15.c15ccco1.C2(=O)C4.CC3C.O23 |
Nc1nccnc1C(=O)NC1CCSc2ccc(Cl)cc21 | 238553 | [N][C][=N][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][O] | N3C1CCSc2ccc(Cl)cc21.Nc1nccnc14.C34=O |
CCNC(=O)c1cccc(C)c1OCc1ccc(C(N)=O)cc1 | 826353 | [C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][O][C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2] | c16cccc(C)c14.c18ccc7cc1.C26=O.C7(N)=O.CC5.N25.O34.C38 |
COc1cccc(CSc2nnc(C3CC3)n2Cc2ccco2)c1 | 926822 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][S][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Ring1][Branch2][C][C][=C][C][=C][O][Ring1][Branch1][=C][Ring2][Ring1][=Branch1] | c14cccc8c1.c19nnc%10n16.c17ccco1.C1%10CC1.CO4.C58.S59.C67 |
CC(O)c1nc2cccc(F)c2n1-c1ccncc1 | 1107402 | [C][C][Branch1][C][O][C][=N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1] | c13nc2cccc(F)c2n14.c14ccncc1.CC3O |
Nc1nc(-c2cccnc2)ccc1C(=O)Nc1ncccn1 | 1140833 | [N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][C][=C][Ring1][N][C][=Branch1][C][=O][N][C][=N][C][=C][C][=N][Ring1][=Branch1] | Nc1nc6ccc15.c16cccnc1.c14ncccn1.C35=O.N34 |
O=c1ccn(C2CC2)c(SCCOc2ccc(Cl)cc2)n1 | 1196088 | [O][=C][C][=C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Branch1][S][S][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][Ring2][Ring1][Ring2] | O=c1ccn6c7n1.c14ccc(Cl)cc1.C16CC1.C5C3.S57.O34 |
O=C(Nc1nc2ccc(Br)cc2s1)c1ccno1 | 197250 | [O][=C][Branch2][Ring1][C][N][C][=N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][S][Ring1][#Branch2][C][=C][C][=N][O][Ring1][Branch1] | c14nc2ccc(Br)cc2s1.c15ccno1.O=C35.N34 |
CCn1cc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cn1 | 396192 | [C][C][N][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][Cl][C][=N][Ring2][Ring1][Ring1] | c14cc7ccc1Cl.n16cc5cn1.C7(F)(F)F.C35=O.CC6.N34 |
O=C(NCc1cccc(OC2CCCC2)c1)c1cc2n(n1)CCCO2 | 1167857 | [O][=C][Branch2][Ring1][Branch1][N][C][C][=C][C][=C][C][Branch1][=Branch2][O][C][C][C][C][C][Ring1][Branch1][=C][Ring1][N][C][C][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][C][O][Ring1][#Branch1] | c17cc2n(n1)CCCO2.c18cccc5c1.C14CCCC1.O=C37.N36.C68.O45 |
O=C(Cc1ccc(Cl)cc1)N1CCN(c2ccccn2)CC1 | 1794120 | [O][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N] | c15ccc(Cl)cc1.N13CCN4CC1.c14ccccn1.O=C3C5 |
O=C(NCCc1ccc(Cl)cc1)c1cc2ncccn2n1 | 1591563 | [O][=C][Branch1][#C][N][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][=C][N][=C][C][=C][N][Ring1][=Branch1][N][=Ring1][=Branch2] | c15cc2ncccn2n1.c16ccc(Cl)cc1.O=C35.C4C6.N34 |
Cc1cccc(S(=O)(=O)N(C)c2cc(N)ccc2F)c1 | 1121436 | [C][C][=C][C][=C][C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][F][=C][Ring2][Ring1][Ring1] | Cc1cccc(S3(=O)=O)c1.c14cc(N)ccc1F.N34C |
COC(=O)c1ccccc1NC(=O)CCc1cnn(C)c1 | 1159620 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1] | c15ccccc14.c16cnn(C)c1.C3(=O)CC6.C25=O.CO2.N34 |
Cc1ccc(-c2nc(C(N)=O)c3[nH]c(=O)n(C4CCCCC4)c3n2)o1 | 227356 | [C][C][=C][C][=C][Branch2][Ring2][Ring1][C][=N][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][NH1][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][N][=N][Ring2][Ring1][Ring1][O][Ring2][Ring1][Branch2] | c17nc5c2[nH]c(=O)n6c2n1.Cc1ccc7o1.C16CCCCC1.C5(N)=O |
N#Cc1ccsc1NC(=O)Cc1c(F)cccc1Cl | 97823 | [N][#C][C][C][=C][S][C][=Ring1][Branch1][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl] | c14c(F)cccc1Cl.N#Cc1ccsc13.C2(=O)C4.N23 |
CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1OC(C)C | 99760 | [C][C][O][C][=Branch1][C][=O][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][Ring1][=C][O][C][Branch1][C][C][C] | c17nn8c(=O)cc16.c18ccc(F)cc1.C37=O.C5(C)C.CC4.O34.O56 |
COc1cc(C(=O)Nc2nnc(C3CC3)s2)ccc1OC(F)F | 79905 | [C][O][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][S][Ring1][Branch2][=C][C][=C][Ring1][P][O][C][Branch1][C][F][F] | c15cc8ccc16.c17nnc9s1.O6C(F)F.C48=O.C19CC1.CO5.N47 |
Cc1cc(C)n(-c2ccc(=O)n(CC(=O)N(C)c3ccccc3)n2)n1 | 1866641 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][P][C][C][=C][C][=Branch1][C][=O][N][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring2][Ring1][C][N][=Ring2][Ring1][Branch2] | c17ccc(=O)n6n1.Cc1cc(C)n7n1.c15ccccc1.C6C4=O.N45C |
CCn1ccc(C(=O)N2CCN(c3nnc4ccccn34)CC2)n1 | 876992 | [C][C][N][C][=C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][N][Branch1][=C][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][C][Ring1][#C][=N][Ring2][Ring1][=Branch1] | c16nnc2ccccn12.N15CCN6CC1.n18ccc7n1.C57=O.CC8 |
COC(=O)NCCOC(=O)c1csc(-c2ccc(C)cc2)n1 | 1169051 | [C][O][C][=Branch1][C][=O][N][C][C][O][C][=Branch1][C][=O][C][=C][S][C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=N][Ring1][N] | c19ccc(C)cc1.c18csc9n1.C35=O.C7C6.C48=O.CO3.N57.O46 |
C=CCOc1ccccc1CNCc1cc2ccccc2[nH]c1=O | 1884492 | [C][=C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][C][Ring1][#Branch2][=O] | c18cc2ccccc2[nH]c1=O.c14ccccc17.C=CC3.O34.C57.N56.C68 |
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