SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
Cn1ncc2c1CCCC2NC(=O)N(CCO)Cc1ccccc1 | 1272863 | [C][N][N][=C][C][=C][Ring1][Branch1][C][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cn1ncc2c1CCCC2N3.c17ccccc1.C34=O.N456.C5CO.C67 |
CCCNC(=O)CCNC(=O)NC1CC2CC1C1CCCC21 | 1231091 | [C][C][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][C][C][C][C][Ring1][Branch2][Ring1][Branch1] | C18CC2CC1C1CCCC21.C3(=O)CC7.CCC6.C45=O.N36.N47.N58 |
O=C(NCCn1ccnc1-c1ncccn1)C1CCCC1 | 1930585 | [O][=C][Branch2][Ring1][Ring1][N][C][C][N][C][=C][N][=C][Ring1][Branch1][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][C][C][C][Ring1][Branch1] | n15ccnc16.c16ncccn1.C14CCCC1.O=C24.C3C5.N23 |
Cc1cccc(COCC2CC3OCCN(Cc4ccco4)C3C2)n1 | 1491954 | [C][C][=C][C][=C][C][Branch2][Ring1][O][C][O][C][C][C][C][O][C][C][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][Ring1][N][C][Ring1][#C][=N][Ring2][Ring1][Branch2] | C1%10CC2OCCN7C2C1.Cc1cccc8n1.c19ccco1.C58.O56.C6%10.C79 |
CCC1CNc2ccc(Cl)cc2N1Cc1cccnc1 | 1136263 | [C][C][C][C][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Ring1][O][C][C][=C][C][=C][N][=C][Ring1][=Branch1] | C14CNc2ccc(Cl)cc2N13.c15cccnc1.CC4.C35 |
COc1cc(S(=O)(=O)NCc2cccnc2)ccc1F | 4228 | [C][O][C][=C][C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][C][=C][Ring1][P][F] | c13cc(S5(=O)=O)ccc1F.c16cccnc1.CO3.N45.C46 |
Cc1ccc(-n2cnnn2)cc1NC(=O)CCCc1cccs1 | 595694 | [C][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][=C][Ring1][O][N][C][=Branch1][C][=O][C][C][C][C][=C][C][=C][S][Ring1][Branch1] | Cc1ccc6cc14.C3(=O)CCC5.n16cnnn1.c15cccs1.N34 |
Cc1ccc(C(=O)NC(C)c2cccc(F)c2)cn1 | 1672004 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=N][Ring2][Ring1][C] | Cc1ccc5cn1.c16cccc(F)c1.C35=O.C46C.N34 |
COc1cc(CNC(=O)N(C)CC2CCCC2)ccn1 | 700068 | [C][O][C][=C][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][C][C][Ring1][Branch1][=C][C][=N][Ring2][Ring1][C] | c15cc9ccn1.C18CCCC1.C34=O.N47C.CO5.C69.N36.C78 |
CC(=O)c1cccc(COC(=O)c2ccncc2Cl)c1 | 1464508 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][S][C][O][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][Cl][=C][Ring1][P] | c15cccc7c1.c16ccncc1Cl.CC5=O.C36=O.C47.O34 |
CNC(=O)CNC(=O)NCC(C)(C)c1cccc(Cl)c1 | 697408 | [C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c17cccc(Cl)c1.C6C7(C)C.C2(=O)C5.C34=O.CN2.N35.N46 |
CCC(C)(C)NC(=O)CN1CCOCC1CC(C)C | 1046057 | [C][C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][C][O][C][C][Ring1][=Branch1][C][C][Branch1][C][C][C] | N14CCOCC15.CCC3(C)C.C2(=O)C4.C5C(C)C.N23 |
COc1ccc(NC(=O)Cc2c[nH]c3ccccc23)cc1OC | 26532 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1][O][C] | c18c[nH]c2ccccc12.c15ccc7cc16.C4(=O)C8.CO5.N47.O6C |
COc1ccc(NC(=O)Nc2ccccn2)c(OC)c1 | 1599778 | [C][O][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][C] | c15ccc8c6c1.c17ccccn1.C34=O.CO5.N38.N47.O6C |
CCS(=O)(=O)N1CCCC1C(=O)N1CCc2ccccc21 | 237605 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | N13CCc2ccccc21.N14CCCC15.CCS4(=O)=O.C35=O |
CC(C)CS(=O)(=O)N1CCN(Cc2nccn2C(F)F)CC1 | 1727706 | [C][C][Branch1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][=C][C][C][=N][C][=C][N][Ring1][Branch1][C][Branch1][C][F][F][C][C][Ring1][#C] | CC(C)CS4(=O)=O.N14CCN3CC1.c16nccn15.C5(F)F.C36 |
Cc1ccc(SCC(F)(F)F)c(NC(=O)C2CCCO2)c1 | 1118409 | [C][C][=C][C][=C][Branch1][O][S][C][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1][=C][Ring2][Ring1][Ring2] | Cc1ccc7c5c1.C4C(F)(F)F.C16CCCO1.C36=O.S47.N35 |
CCn1nc(C)c(NCc2cnc(C3CCC3)s2)c1C | 1432752 | [C][C][N][N][=C][Branch1][C][C][C][Branch2][Ring1][C][N][C][C][=C][N][=C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][S][Ring1][=Branch2][=C][Ring1][P][C] | n16nc(C)c5c1C.c17cnc8s1.C18CCC1.CC6.N45.C47 |
CC(C)Cc1ccc(C(=O)CNC(=O)C2CCCO2)cc1 | 1837956 | [C][C][Branch1][C][C][C][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1][C][=C][Ring1][P] | c17ccc6cc1.C15CCCO1.CC(C)C7.C6(=O)C4.C35=O.N34 |
CC(C)n1c(C2CCCN(C(=O)Nc3ccccc3)C2)nn(C)c1=O | 1146882 | [C][C][Branch1][C][C][N][C][Branch2][Ring1][Branch2][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][=N][N][Branch1][C][C][C][Ring2][Ring1][Branch1][=O] | n17c8nn(C)c1=O.C18CCCN4C1.c16ccccc1.CC7C.C45=O.N56 |
COCCS(=O)(=O)NCc1ccc(C(C)=O)c(C)n1 | 1468705 | [C][O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][Branch1][C][C][=N][Ring1][#Branch2] | c16ccc5c(C)n1.C2CS4(=O)=O.C5(C)=O.CO2.N34.C36 |
Cc1noc(C(C)OC(=O)Cc2ccc(F)c(F)c2)n1 | 1316062 | [C][C][=N][O][C][Branch2][Ring1][=Branch2][C][Branch1][C][C][O][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][=N][Ring2][Ring1][Ring1] | c16ccc(F)c(F)c1.Cc1noc5n1.C3(=O)C6.C45C.O34 |
CCCNC(=O)CNC(=O)c1ccc(OCC)cc1 | 289560 | [C][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring2][O][C][C][C][=C][Ring1][=Branch2] | c18ccc5cc1.C2(=O)C7.CCC6.C38=O.N26.N37.O45.C4C |
Cc1ccc(-c2nc(C)sc2CC(=O)NCC2CCCO2)cc1 | 562792 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][N][=C][Branch1][C][C][S][C][=Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc7cc1.c17nc(C)sc16.C15CCCO1.C6C3=O.N34.C45 |
O=C(CNC(=O)c1cccc(Br)c1)NCc1ccco1 | 191043 | [O][=C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][N][C][C][=C][C][=C][O][Ring1][Branch1] | c16cccc(Br)c1.c17ccco1.O=C2C4.C36=O.N34.N25.C57 |
Cn1cc(NC(=O)Nc2ccc(-n3cccn3)nc2)cn1 | 603932 | [C][N][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][N][=C][Ring1][O][C][=N][Ring2][Ring1][Ring2] | c17ccc8nc1.Cn1cc6cn1.n18cccn1.C45=O.N46.N57 |
Cc1ccccc1OCCNC(=O)c1n[nH]c(=O)[nH]1 | 683424 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][N][C][=Branch1][C][=O][C][=N][NH1][C][=Branch1][C][=O][NH1][Ring1][=Branch1] | Cc1ccccc14.c16n[nH]c(=O)[nH]1.C3C5.C26=O.O34.N25 |
CCCCCNC(=O)CS(=O)(=O)c1ccc(C)cc1C | 635533 | [C][C][C][C][C][N][C][=Branch1][C][=O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C] | C2(=O)CS(=O)(=O)c1ccc(C)cc1C.CCCCC3.N23 |
CC(C)(CO)NC(=O)Nc1ccc(Cl)c(Cl)c1 | 30317 | [C][C][Branch1][C][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2] | c15ccc(Cl)c(Cl)c1.CC4(C)CO.C23=O.N24.N35 |
COCc1nnc(NC(=O)c2n[nH]c3c2CCc2ccccc2-3)s1 | 1470014 | [C][O][C][C][=N][N][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=N][NH1][C][=C][Ring1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][S][Ring2][Ring1][Branch1] | c17n[nH]c2c1CCc1ccccc1-2.c18nnc6s1.C47=O.CO5.C58.N46 |
CSc1ccccc1NC(=O)Cn1c(=O)oc2ccccc21 | 15378 | [C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | n15c(=O)oc2ccccc21.c16ccccc14.C3(=O)C5.CS6.N34 |
CCN(CC)S(=O)(=O)c1ccc(NC(=O)C2CCCO2)cc1 | 32153 | [C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1][C][=C][Ring1][=C] | S6(=O)(=O)c1ccc7cc1.C18CCCO1.N456.C38=O.CC4.C5C.N37 |
O=C(CCc1nc(-c2ccsc2)no1)Nc1cccc(O)c1 | 1534098 | [O][=C][Branch2][Ring1][Ring1][C][C][C][=N][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][=N][O][Ring1][#Branch2][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1] | c14cccc(O)c1.c15nc6no1.O=C3CC5.c16ccsc1.N34 |
N#Cc1cccc(OCC(=O)C(C#N)c2ccc(C(F)(F)F)cn2)c1 | 658981 | [N][#C][C][=C][C][=C][C][Branch2][Ring1][=C][O][C][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=N][Ring1][#Branch2][=C][Ring2][Ring1][#Branch1] | N#Cc1cccc4c1.C3C(=O)C5C#N.c15ccc6cn1.C6(F)(F)F.O34 |
O=C(NC1CCCC1)c1ccc2c(c1)CCN2C(=O)C1CC1 | 1704974 | [O][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][Ring1][Ring1] | c17ccc2c(c1)CCN24.C15CCCC1.O=C37.C46=O.C16CC1.N35 |
O=C(NC1CCCCNC1=O)c1ccc(COc2ccccc2)o1 | 532565 | [O][=C][Branch1][N][N][C][C][C][C][C][N][C][Ring1][#Branch1][=O][C][=C][C][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=N] | C16CCCCNC1=O.c17ccc8o1.c15ccccc1.O=C37.N36.C48.O45 |
COCCNC(=O)CSc1nc(C)cc(=O)[nH]1 | 1604518 | [C][O][C][C][N][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][C][C][=C][C][=Branch1][C][=O][NH1][Ring1][Branch2] | c16nc(C)cc(=O)[nH]1.C2(=O)C5.C3C4.CO3.N24.S56 |
CCN(Cc1ccc2c(c1)OCO2)C(=O)NCc1cccnc1OC | 530576 | [C][C][N][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C] | c19ccc2c(c1)OCO2.c1%10cccnc15.N367.C34=O.CC6.C79.N48.C8%10.O5C |
CC1CCCC(NC(=O)CCn2cc(S(N)(=O)=O)cn2)C1 | 812376 | [C][C][C][C][C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][N][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=N][Ring1][=Branch2][C][Ring2][Ring1][Ring2] | n15cc(S(N)(=O)=O)cn1.CC1CCCC4C1.C3(=O)CC5.N34 |
CCCC(C#N)NC(=O)CNC(=O)CC(C)(C)C | 932188 | [C][C][C][C][Branch1][Ring1][C][#N][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C] | C2(=O)CC(C)(C)C.CCCC3C#N.C1(=O)C4.N13.N24 |
COC(=O)C1=C(C)NC(=O)NC1C(=O)c1ccc(C)cc1 | 87224 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | C2(=O)C1=C(C)NC(=O)NC13.c14ccc(C)cc1.C34=O.CO2 |
Nc1ccc(F)c(NC(=O)CSc2ncn[nH]2)c1 | 316456 | [N][C][=C][C][=C][Branch1][C][F][C][Branch1][#C][N][C][=Branch1][C][=O][C][S][C][=N][C][=N][NH1][Ring1][Branch1][=C][Ring1][P] | Nc1ccc(F)c5c1.c16ncn[nH]1.C3(=O)C4.N35.S46 |
CCCn1cc(NC(=O)Nc2cnn(-c3ccccc3F)c2)cn1 | 1311426 | [C][C][C][N][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Ring1][N][C][=N][Ring2][Ring1][Branch1] | c19ccccc1F.n18cc6cn1.c17cnn9c1.CCC8.C45=O.N46.N57 |
CCN(CC(=O)N1CCN(C)CC1)S(=O)(=O)c1ccccc1 | 322729 | [C][C][N][Branch1][P][C][C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | S5(=O)(=O)c1ccccc1.N12CCN(C)CC1.C4C2=O.N345.CC3 |
CCn1c(SC(C)c2nc(C3CC3)no2)nc2ccccc21 | 736801 | [C][C][N][C][Branch2][Ring1][Ring2][S][C][Branch1][C][C][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][O][Ring1][Branch2][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring2] | n15c7nc2ccccc21.c16nc8no1.C46C.C18CC1.CC5.S47 |
CC(NC(=O)c1ccccc1F)c1cc(F)ccc1F | 498385 | [C][C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F] | c15cc(F)ccc1F.c14ccccc1F.CC35.C24=O.N23 |
O=C(Nc1cccc(-n2cnnc2)c1)c1ccn(-c2ccccc2)n1 | 416904 | [O][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][C][Branch1][Branch2][N][C][=N][N][=C][Ring1][Branch1][=C][Ring1][O][C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][O] | c14cccc6c1.c15ccn7n1.c17ccccc1.n16cnnc1.O=C35.N34 |
COC(C)(C)c1noc(CC2OCCc3ccccc32)n1 | 1279537 | [C][O][C][Branch1][C][C][Branch1][C][C][C][=N][O][C][Branch1][S][C][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=N][Ring1][S] | C6C1OCCc2ccccc21.c15noc6n1.C45(C)C.CO4 |
Cc1ccc(N)cc1Sc1nnc2n1CCCCC2 | 741620 | [C][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][S][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][C][Ring1][#Branch1] | c13nnc2n1CCCCC2.Cc1ccc(N)cc14.S34 |
N#CCCCOC(=O)C1CCCN(S(=O)(=O)c2cccnc2)C1 | 1689617 | [N][#C][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][#C] | S5(=O)(=O)c1cccnc1.C16CCCN5C1.N#CCCC4.C36=O.O34 |
CNc1ccccc1S(=O)(=O)c1ccc(C)cc1 | 118547 | [C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | c12ccccc1S(=O)(=O)c1ccc(C)cc1.CN2 |
Cc1ccc(C(C)C)c(OCC(=O)NCCc2csc(C)n2)c1 | 399974 | [C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch2][Ring1][Ring2][O][C][C][=Branch1][C][=O][N][C][C][C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1] | Cc1ccc8c5c1.c17csc(C)n1.C4C3=O.C8(C)C.C6C7.O45.N36 |
CCN1CC(C(=O)N(C)c2ccc(Cl)cn2)CC1=O | 1115465 | [C][C][N][C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][C][C][Ring1][S][=O] | N16CC5CC1=O.c14ccc(Cl)cn1.C35=O.N34C.CC6 |
Cc1cc(C(=O)N2CC(C(=O)N3c4ccccc4CC3C)C2)no1 | 963894 | [C][C][=C][C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][C][C][Ring1][S][=N][O][Ring2][Ring1][#Branch1] | N16c2ccccc2CC1C.Cc1cc7no1.N15CC8C1.C57=O.C68=O |
C=CCN1CCC2(CCCN(C(=O)NC(C)C)C2)C1=O | 1514769 | [C][=C][C][N][C][C][C][Branch2][Ring1][Ring2][C][C][C][N][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][Ring1][N][C][Ring1][S][=O] | N16CCC2(CCCN3C2)C1=O.C=CC6.C34=O.C5(C)C.N45 |
Cc1cc(CNC(=O)C(C)OCC(F)(F)F)c(C)o1 | 1072454 | [C][C][=C][C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][Branch1][C][C][O][C][C][Branch1][C][F][Branch1][C][F][F][=C][Branch1][C][C][O][Ring2][Ring1][C] | Cc1cc6c(C)o1.C2(=O)C3C.C4C(F)(F)F.C56.N25.O34 |
O=C(N=c1[nH]c2ccccc2n1C1CCCC1)c1ccnc(F)c1 | 1134875 | [O][=C][Branch2][Ring1][=Branch1][N][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][C][C][C][Ring1][Branch1][C][=C][C][=N][C][Branch1][C][F][=C][Ring1][#Branch1] | O=C3N=c1[nH]c2ccccc2n14.c13ccnc(F)c1.C14CCCC1 |
CCOC(=O)CNC(=O)c1ccc(C#CC2(O)CCCCC2)cc1 | 85434 | [C][C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][C][#C][C][Branch1][C][O][C][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][#C] | c17ccc(C#CC2(O)CCCCC2)cc1.C3(=O)C6.C47=O.CC5.O35.N46 |
CCC(C)Oc1cccc(NC(=O)c2ccco2)c1 | 189678 | [C][C][C][Branch1][C][C][O][C][=C][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][=C][Ring1][=C] | c15cccc6c1.c17ccco1.CCC4C.C37=O.O45.N36 |
CN(CC1CCCCC1O)C(=O)Nc1ncnn1C | 1557020 | [C][N][Branch1][O][C][C][C][C][C][C][C][Ring1][=Branch1][O][C][=Branch1][C][=O][N][C][=N][C][=N][N][Ring1][Branch1][C] | C16CCCCC1O.c15ncnn1C.CN24.C23=O.C46.N35 |
CCOc1ccc(S(=O)(=O)N2CCCC2c2ccco2)cc1 | 282510 | [C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring2][Ring1][Ring1] | c14ccc(S5(=O)=O)cc1.N15CCCC16.c16ccco1.CC3.O34 |
CCN(Cc1cccc(F)c1)C(=O)Cn1nnc(-c2cccs2)n1 | 153566 | [C][C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][N][N][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][Ring1][#Branch2] | c17cccc(F)c1.n16nnc8n1.c18cccs1.C3(=O)C6.N345.CC4.C57 |
CC1Cc2nc(N)nn2CC1c1ccccc1Cl | 1723692 | [C][C][C][C][=N][C][Branch1][C][N][=N][N][Ring1][=Branch1][C][C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | CC1Cc2nc(N)nn2CC13.c13ccccc1Cl |
CCCCNC(=O)c1csc(C(=O)NC2CC2)n1 | 870099 | [C][C][C][C][N][C][=Branch1][C][=O][C][=C][S][C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][=N][Ring1][O] | c17csc8n1.CCCC5.C37=O.C48=O.C16CC1.N35.N46 |
Cc1occc1CN(C)S(=O)(=O)c1ccc(S(N)(=O)=O)cc1 | 778315 | [C][C][O][C][=C][C][=Ring1][Branch1][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2] | S3(=O)(=O)c1ccc(S(N)(=O)=O)cc1.Cc1occc14.N23C.C24 |
Cc1cccc(C(=O)Nc2ccc(CC(=O)NC3CC3)cc2)c1 | 1789521 | [C][C][=C][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][N][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][Ring1][=N][=C][Ring2][Ring1][=Branch1] | Cc1cccc8c1.c16ccc9cc1.C9C5=O.C48=O.C17CC1.N46.N57 |
COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CC1C=CCC1 | 321855 | [C][O][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][=O][C][C][C][=C][C][C][Ring1][Branch1] | c13ccc(S4(=O)=O)cc15.C16C=CCC1.C2(=O)C6.N4(C)C.CO3.N25 |
CCOc1ccc(C(=O)N=c2[nH]c3ccccc3[nH]2)cc1 | 1598358 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][Ring2][Ring1][C] | C6(=O)N=c1[nH]c2ccccc2[nH]1.c15ccc6cc1.CC4.O45 |
COC(=O)CC(C)NC(=O)c1cc2ccccc2[nH]1 | 982916 | [C][O][C][=Branch1][C][=O][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2] | c16cc2ccccc2[nH]1.C3(=O)CC5C.C46=O.CO3.N45 |
CC(C)c1n[nH]c(SCC(=O)NCc2ccccc2)n1 | 1599033 | [C][C][Branch1][C][C][C][=N][NH1][C][Branch1][P][S][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][P] | c16n[nH]c8n1.c17ccccc1.C5C3=O.CC6C.S58.N34.C47 |
Cn1nc(C(=O)NCc2cccs2)c(=O)c2cc(F)ccc21 | 544961 | [C][N][N][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][Branch1] | Cn1nc5c(=O)c2cc(F)ccc21.c16cccs1.C35=O.N34.C46 |
COc1cc(N)cnc1N1CCN(c2ccccc2)CC1 | 1136857 | [C][O][C][=C][C][Branch1][C][N][=C][N][=C][Ring1][#Branch1][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N] | c13cc(N)cnc14.N14CCN5CC1.c15ccccc1.CO3 |
CNC(=O)c1cc(NCCC(=O)N(C)C)ccn1 | 493196 | [C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=N][N][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=N][Ring1][=C] | c16cc5ccn1.C4CC3=O.C26=O.N3(C)C.CN2.N45 |
O=C(NC(COCc1ccccc1)c1ccccc1)C1CCOC1 | 1695525 | [O][=C][Branch2][Ring1][Branch2][N][C][Branch1][N][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][O][C][Ring1][Branch1] | c18ccccc1.c17ccccc1.C16CCOC1.C57C3.O=C26.N25.O34.C48 |
Cc1ccc2oc(=O)n(CCc3noc(-c4ccccc4)n3)c2c1 | 1761820 | [C][C][=C][C][=C][O][C][=Branch1][C][=O][N][Branch2][Ring1][Ring2][C][C][C][=N][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1] | Cc1ccc2oc(=O)n5c2c1.c16noc7n1.c17ccccc1.C5C6 |
O=S(=O)(Cc1cccc(F)c1)NCC(O)Cc1ccccc1 | 967284 | [O][=S][=Branch1][C][=O][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][C][C][Branch1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14cccc(F)c1.c15ccccc1.O=S3(=O)C4.C2C(O)C5.N23 |
N#Cc1ccc(NS(=O)(=O)c2ccc(F)c(Cl)c2)cc1 | 149588 | [N][#C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=C][Ring2][Ring1][C] | S3(=O)(=O)c1ccc(F)c(Cl)c1.N#Cc1ccc4cc1.N34 |
O=C(C1CC1)N1CCC(c2nnc(-c3ccc(F)cc3)o2)CC1 | 511181 | [O][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][C][C][C][Branch2][Ring1][Branch1][C][=N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][Ring1][N][C][C][Ring2][Ring1][C] | N14CCC6CC1.c17ccc(F)cc1.c16nnc7o1.O=C45.C15CC1 |
CC(C)CN1CCOC(COC(=O)c2ccc3c(c2)nnn3C)C1 | 1714971 | [C][C][Branch1][C][C][C][N][C][C][O][C][Branch2][Ring1][#Branch1][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=N][N][Ring1][=Branch1][C][C][Ring2][Ring1][Ring2] | c17ccc2c(c1)nnn2C.N16CCOC8C1.CC(C)C6.C47=O.C58.O45 |
Cc1ccc(NC(=O)CSc2nc(N)cc(=O)[nH]2)cc1F | 268852 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][C][N][=C][C][=Branch1][C][=O][NH1][Ring1][Branch2][C][=C][Ring2][Ring1][Ring1][F] | Cc1ccc5cc1F.c16nc(N)cc(=O)[nH]1.C3(=O)C4.N35.S46 |
COC(=O)c1ccc(-n2ncc3c2CCCC3=O)cc1 | 1531949 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][N][N][=C][C][=C][Ring1][Branch1][C][C][C][C][Ring1][=Branch1][=O][C][=C][Ring1][S] | n16ncc2c1CCCC2=O.c15ccc6cc1.C45=O.CO4 |
O=C(CC(F)(F)F)NCCc1ccccc1Br | 831525 | [O][=C][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Br] | O=C2CC(F)(F)F.c14ccccc1Br.C3C4.N23 |
CC(C)NC(=O)CNC(=O)c1ccc(Cl)c(Cl)c1 | 294776 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2] | c16ccc(Cl)c(Cl)c1.C2(=O)C5.CC4C.C36=O.N24.N35 |
CCOc1ccc(OCC(=O)NC(C)(C)C)cc1 | 546723 | [C][C][O][C][=C][C][=C][Branch1][S][O][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#C] | c15ccc6cc1.C4C2=O.C7(C)(C)C.CC3.O35.O46.N27 |
CCOC(=O)c1cc(C#N)n(-c2ccc(C)cc2)n1 | 901511 | [C][C][O][C][=Branch1][C][=O][C][C][=C][Branch1][Ring1][C][#N][N][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][=Ring1][=C] | c15cc(C#N)n6n1.c16ccc(C)cc1.C35=O.CC4.O34 |
O=C(CN1CCN(c2ccccc2)C1=O)NCc1ccccc1F | 685305 | [O][=C][Branch2][Ring1][Ring2][C][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | N15CCN7C1=O.c16ccccc1F.c17ccccc1.O=C3C5.N34.C46 |
COc1ccc(CNc2nnc(SCC#N)s2)cc1 | 260429 | [C][O][C][=C][C][=C][Branch1][S][C][N][C][=N][N][=C][Branch1][Branch1][S][C][C][#N][S][Ring1][=Branch2][C][=C][Ring1][P] | c13ccc7cc1.c16nnc8s1.C5C#N.CO3.C47.N46.S58 |
Cc1cc(CN(C)C(=O)CC23CC4CC(CC(C4)C2)C3)ccn1 | 1843159 | [C][C][=C][C][Branch2][Ring1][#C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][=C][C][=N][Ring2][Ring1][=Branch1] | C127CC3CC(CC(C3)C1)C2.Cc1cc8ccn1.C5(=O)C7.N56C.C68 |
CCCC1CN(C(=O)CC(C)C(=O)c2cccc(F)c2)CCO1 | 1331234 | [C][C][C][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][C][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][O][Ring2][Ring1][Ring2] | C3(=O)CC(C)C4=O.C15CN3CCO1.c14cccc(F)c1.CCC5 |
CCS(=O)(=O)NCCN(C)c1ccc(F)c(F)c1 | 926313 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] | c15ccc(F)c(F)c1.CCS4(=O)=O.C2C3.N35C.N24 |
CN(Cc1ccc(OC(F)(F)F)cc1)C(=O)C1CC1 | 1849708 | [C][N][Branch2][Ring1][Branch1][C][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][C][=Branch1][C][=O][C][C][C][Ring1][Ring1] | c16ccc3cc1.O3C(F)(F)F.CN24.C25=O.C15CC1.C46 |
CC(=O)NC(C(=O)N1CCCC(C(=O)N(C)C)C1)C1CCCC1 | 1853591 | [C][C][=Branch1][C][=O][N][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Ring1][O][C][C][C][C][C][Ring1][Branch1] | N13CCCC6C1.C57C3=O.C17CCCC1.CC2=O.C46=O.N4(C)C.N25 |
Cn1c(=O)oc2ccc(C(=O)NCCc3nc4c(s3)CCC4)cc21 | 879315 | [C][N][C][=Branch1][C][=O][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1][Ring2][Ring1][#Branch1] | Cn1c(=O)oc2ccc7cc21.c18nc2c(s1)CCC2.C57=O.C6C8.N56 |
NC(=O)c1ccccc1NS(=O)(=O)c1ccccc1F | 80754 | [N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | S2(=O)(=O)c1ccccc1F.c14ccccc13.NC4=O.N23 |
Cc1ccc(C)c(C(O)CCC(=O)NCCC(C)C)c1 | 1663144 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][Ring1][C][Branch1][C][O][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][=C][Ring2][Ring1][Ring1] | Cc1ccc(C)c4c1.C4(O)CCC2=O.C3CC(C)C.N23 |
COc1ccnc(NC(=O)c2cc(F)cc(F)c2)c1 | 1371337 | [C][O][C][=C][C][=N][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][=C][Ring1][P] | c16cc(F)cc(F)c1.c14ccnc5c1.C36=O.CO4.N35 |
CC(C)c1ccc2nc(CC(=O)NC3CCCC3)[nH]c(=O)c2c1 | 1672452 | [C][C][Branch1][C][C][C][=C][C][=C][N][=C][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][NH1][C][=Branch1][C][=O][C][Ring1][S][=C][Ring2][Ring1][Ring2] | c17ccc2nc6[nH]c(=O)c2c1.C15CCCC1.C6C4=O.CC7C.N45 |
Cc1ccc(C(=O)CN2C(=O)CNc3cc(C)ccc32)cc1 | 1131039 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][Ring1][N][C][=C][Ring2][Ring1][Branch1] | C4(=O)CN1C(=O)CNc2cc(C)ccc21.Cc1ccc4cc1 |
CCCN(C)c1ccc(C(=O)N(C)CCc2ccncc2)cc1 | 941301 | [C][C][C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | c16ccc7cc1.c18ccncc1.CCC4.N46C.C37=O.N35C.C5C8 |
CC1CCCC1NC(=O)N1CCOCC1C1CC1 | 1364399 | [C][C][C][C][C][C][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1] | N13CCOCC15.CC1CCCC14.C23=O.C15CC1.N24 |
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