SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
O=C1Nc2ccccc2OC1CC(=O)N1CCOCC1 | 106406 | [O][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1] | O=C1Nc2ccccc2OC14.N13CCOCC1.C4C3=O |
CNC(=O)c1ccc(CN(C)C(=O)NCc2ccco2)cc1 | 293625 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring2][Ring1][C] | c18ccc%10cc1.c19ccco1.C38=O.N46C.C45=O.CN3.C6%10.N57.C79 |
CCN(CC)C(=O)C1(c2cc(-c3ccc4c(c3)OCO4)on2)CC1 | 776319 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][Branch2][Ring1][=Branch2][C][C][=C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][O][N][=Ring1][=C][C][C][Ring1][P] | c1%10ccc2c(c1)OCO2.c19cc%10on1.C189CC1.N567.C58=O.CC6.C7C |
COc1ccccc1OCCN1C(=O)CNC(=O)c2ccccc21 | 514561 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N] | C3CN1C(=O)CNC(=O)c2ccccc21.c14ccccc15.CO4.O35 |
Cn1c(C(=O)N2CCOCC2C2CC2)c(Cl)c2ccccc21 | 1374896 | [C][N][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1][=C][Branch1][C][Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch1] | Cn1c4c(Cl)c2ccccc21.N13CCOCC15.C34=O.C15CC1 |
COc1cc(CNC(=O)NCc2ccnc(OC(C)(C)C)c2)ccn1 | 1442188 | [C][O][C][=C][C][Branch2][Ring1][N][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][=C][C][=N][Ring2][Ring1][#Branch1] | c16cc%10ccn1.c1%11ccnc7c1.C5(C)(C)C.C34=O.CO6.C8%10.N38.N49.C9%11.O57 |
Cc1cnn(C2CCCN(C(=O)c3cc4cccc(C)c4o3)C2)c1 | 990837 | [C][C][C][=N][N][Branch2][Ring1][P][C][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][O][Ring1][#Branch2][C][Ring2][Ring1][C][C][=Ring2][Ring1][#Branch1] | c16cc2cccc(C)c2o1.C17CCCN5C1.Cc1cnn7c1.C56=O |
CCCNC(=O)CCc1ccc(N2CCOCC2)c(N)c1 | 421751 | [C][C][C][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][C][N][=C][Ring1][=N] | c16ccc5c(N)c1.N15CCOCC1.C3(=O)CC6.CCC4.N34 |
CC(=O)NC(CC(=O)Nc1nnc(C)s1)c1ccc(C)cc1 | 261776 | [C][C][=Branch1][C][=O][N][C][Branch1][P][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][C][C][S][Ring1][=Branch1][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | c16ccc(C)cc1.C46CC3=O.c15nnc(C)s1.CC2=O.N24.N35 |
Cc1cc(C(=O)Nc2nc3ccccc3n2C)c2cnn(C)c2n1 | 1814544 | [C][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][=C][C][=N][N][Branch1][C][C][C][Ring1][=Branch1][=N][Ring2][Ring1][#Branch1] | Cc1cc6c2cnn(C)c2n1.c15nc2ccccc2n1C.C46=O.N45 |
Cc1cc(N(C)C)nc(C2(C)CCCN2C(=O)Cn2ccnc2)n1 | 1030378 | [C][C][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][C][Branch2][Ring1][#Branch1][C][Branch1][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][N][C][=C][N][=C][Ring1][Branch1][=N][Ring2][Ring1][#Branch1] | Cc1cc4nc6n1.C16(C)CCCN13.n15ccnc1.C3(=O)C5.N4(C)C |
CSc1ccc(CNS(=O)(=O)c2cc(C)sc2C)cc1 | 666946 | [C][S][C][=C][C][=C][Branch2][Ring1][Branch1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][Branch1][C][C][S][C][=Ring1][=Branch1][C][C][=C][Ring2][Ring1][C] | S4(=O)(=O)c1cc(C)sc1C.c16ccc5cc1.CS6.C35.N34 |
CCn1c(CN(C)c2cc(C)nc(COC)n2)nc2ccccc21 | 1080126 | [C][C][N][C][Branch2][Ring1][=Branch1][C][N][Branch1][C][C][C][=C][C][Branch1][C][C][=N][C][Branch1][Ring2][C][O][C][=N][Ring1][#Branch2][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch1] | n16c7nc2ccccc21.c15cc(C)nc8n1.N45C.CC6.C47.C38.O3C |
C=CCn1c(N2CCCC(C)C2)nc2c1c(=O)n(C)c(=O)n2C | 1764994 | [C][=C][C][N][C][Branch1][N][N][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1][=N][C][=C][Ring1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C] | n14c3nc2c1c(=O)n(C)c(=O)n2C.N13CCCC(C)C1.C=CC4 |
Cc1ccc(-n2cnc3ccccc3c2=O)c(C)c1 | 117502 | [C][C][=C][C][=C][Branch1][S][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][Branch1][C][C][=C][Ring2][Ring1][C] | n14cnc2ccccc2c1=O.Cc1ccc4c(C)c1 |
CC(=O)c1cccc(OC(C)C(=O)C(C#N)c2cc(C)nc(C)n2)c1 | 807304 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=N][O][C][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][C][=C][C][Branch1][C][C][=N][C][Branch1][C][C][=N][Ring1][Branch2][=C][Ring2][Ring1][=Branch1] | C3(C)C(=O)C6C#N.c16cc(C)nc(C)n1.c15cccc4c1.CC5=O.O34 |
CCc1ccc(CNC(=O)C2(N3CCOCC3)CCC2)s1 | 1468159 | [C][C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][#Branch2][S][Ring2][Ring1][Ring1] | c18ccc9s1.N16CCOCC1.C167CCC1.C47=O.CC8.C59.N45 |
C=CCNC(=O)c1cc2cccc(OCC)c2oc1=O | 136697 | [C][=C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][Branch1][Ring2][O][C][C][=C][Ring1][=Branch2][O][C][Ring1][=N][=O] | c17cc2cccc5c2oc1=O.C=CC6.C37=O.N36.O45.C4C |
Cc1ncsc1CCC(=O)NC1COC2(CCCC2)C1 | 1897404 | [C][C][N][=C][S][C][=Ring1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][O][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][Ring1][=Branch2] | C14COC2(CCCC2)C1.Cc1ncsc15.C5CC3=O.N34 |
CC1CN(C(=O)Nc2ccc3ccccc3c2)CCO1 | 1560162 | [C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][C][O][Ring2][Ring1][Ring1] | c16ccc2ccccc2c1.CC1CN4CCO1.C45=O.N56 |
COc1ccnc(CN2CCC3(CCCO3)CCC2=O)c1OC | 1696667 | [C][O][C][=C][C][=N][C][Branch2][Ring1][Ring2][C][N][C][C][C][Branch1][#Branch1][C][C][C][O][Ring1][Branch1][C][C][C][Ring1][O][=O][=C][Ring2][Ring1][Ring1][O][C] | N16CCC2(CCCO2)CCC1=O.c14ccnc7c15.CO4.C67.O5C |
CCOc1cccc(CNC(=O)C2(C)CC2(Cl)Cl)c1 | 1832114 | [C][C][O][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][Ring1][Ring2][Branch1][C][Cl][Cl][=C][Ring1][S] | c15cccc8c1.C17(C)CC1(Cl)Cl.C37=O.CC4.O45.C68.N36 |
Cc1sc(NC(=O)c2cc(F)cc(F)c2)c(C(N)=O)c1C | 61080 | [C][C][S][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=Ring2][Ring1][Ring1][C] | Cc1sc4c6c1C.c15cc(F)cc(F)c1.C35=O.C6(N)=O.N34 |
CCC(NC(=O)c1cc[nH]c1C)C(O)c1ccc(C(F)(F)F)cc1 | 1747239 | [C][C][C][Branch1][=C][N][C][=Branch1][C][=O][C][C][=C][NH1][C][=Ring1][Branch1][C][C][Branch1][C][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2] | c15ccc6cc1.CCC3C5O.c14cc[nH]c1C.C6(F)(F)F.C24=O.N23 |
Cc1noc(C)c1CCC(=O)OCC1CCC(=O)N1 | 1717801 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][O][C][C][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1] | Cc1noc(C)c15.C14CCC(=O)N1.C5CC2=O.O23.C34 |
CCCCNC(=O)c1cccc(NC(=O)c2ccco2)c1 | 222459 | [C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][=C][Ring1][=C] | c18cccc6c1.c17ccco1.CCCC5.C38=O.C47=O.N35.N46 |
COc1cccc(OS(=O)(=O)c2c(C)noc2C)c1 | 285272 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Ring2][O][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][=C][Ring1][P] | O4S(=O)(=O)c1c(C)noc1C.c13cccc4c1.CO3 |
COc1cccc(OC(C)C(=O)N2CCC(C(N)=O)CC2)c1 | 1796834 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch2][=C][Ring2][Ring1][Ring2] | c15cccc6c1.N13CCC7CC1.C4(C)C3=O.C7(N)=O.CO5.O46 |
N#Cc1cccc(Oc2ccc(NC(=O)N(CCO)C3CC3)cc2)c1 | 906066 | [N][#C][C][=C][C][=C][C][Branch2][Ring1][N][O][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][O][C][C][C][Ring1][Ring1][C][=C][Ring1][S][=C][Ring2][Ring1][#Branch1] | N#Cc1cccc6c1.c17ccc9cc1.C45=O.N58%10.C8CO.C1%10CC1.O67.N49 |
CCCNC(=O)CN1CCN(C(=O)Cc2ccccc2F)CC1 | 1676414 | [C][C][C][N][C][=Branch1][C][=O][C][N][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][S] | N16CCN4CC1.c17ccccc1F.C3(=O)C6.C4(=O)C7.CCC5.N35 |
COCCNC(=O)CN(C)C(=O)c1ccc(N)cc1 | 494822 | [C][O][C][C][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1] | c17ccc(N)cc1.C2(=O)C6.C4C5.N36C.C37=O.CO4.N25 |
CCOc1ccc(N)cc1Cn1ccc(C)cc1=O | 834980 | [C][C][O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][N][C][=C][C][Branch1][C][C][=C][C][Ring1][#Branch1][=O] | c13ccc(N)cc15.n14ccc(C)cc1=O.CC2.O23.C45 |
CN(Cc1ccsc1)C(=O)Cc1cccc(OCC#N)c1 | 1339207 | [C][N][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][Branch1][O][C][C][#N][=C][Ring1][#Branch2] | c17cccc4c1.c16ccsc1.C2(=O)C7.CN25.C3C#N.C56.O34 |
O=C(Cc1ccccc1Cl)NCc1cscn1 | 719540 | [O][=C][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][C][C][=C][S][C][=N][Ring1][Branch1] | c15ccccc1Cl.c14cscn1.O=C2C5.N23.C34 |
Cc1ccc(OCCC(=O)OCc2ccccn2)c(C)c1 | 1190741 | [C][C][=C][C][=C][Branch2][Ring1][C][O][C][C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Ring1][Ring2] | Cc1ccc6c(C)c1.c17ccccn1.C4CC3=O.O46.O35.C57 |
CCN(CCO)C(=O)c1cc2ccccc2n1Cc1ccccc1 | 1934766 | [C][C][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16cc2ccccc2n17.c18ccccc1.N345.C5CO.C36=O.CC4.C78 |
COC(=O)c1ccc(Cn2cc(Br)ccc2=O)cc1F | 1316631 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][C][N][C][=C][Branch1][C][Br][C][=C][C][Ring1][#Branch1][=O][C][=C][Ring1][#C][F] | c14ccc6cc1F.n15cc(Br)ccc1=O.C34=O.CO3.C56 |
COc1cccc(OC)c1OCC(=O)NCC1CCC1 | 1858936 | [C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Ring2] | c14cccc5c16.C3C2=O.C18CCC1.CO4.O5C.O36.N27.C78 |
O=C(c1ccco1)N1CCCC2(CCN(c3ccsc3)C2=O)C1 | 1514850 | [O][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][C][C][C][C][Branch1][P][C][C][N][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][C][Ring1][#Branch2][=O][C][Ring1][S] | N14CCCC2(CCN6C2=O)C1.c15ccco1.c16ccsc1.O=C45 |
COc1cc(OC)c(NC(=O)c2ccc3[nH]cnc3c2)cc1Cl | 214139 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][NH1][C][=N][C][Ring1][Branch1][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring2][Cl] | c15cc6c7cc1Cl.c18ccc2[nH]cnc2c1.C48=O.CO5.O6C.N47 |
O=C(Nc1ccn(-c2ncccc2Cl)n1)c1ccc[nH]c1=O | 1368793 | [O][=C][Branch2][Ring1][Ring2][N][C][C][=C][N][Branch1][#Branch2][C][=N][C][=C][C][=C][Ring1][=Branch1][Cl][N][=Ring1][N][C][=C][C][=C][NH1][C][Ring1][=Branch1][=O] | c16ncccc1Cl.c15ccc[nH]c1=O.c14ccn6n1.O=C35.N34 |
CC(C)c1nc(C2CCCN2C(=O)c2cc(C3CC3)[nH]n2)no1 | 1104955 | [C][C][Branch1][C][C][C][=N][C][Branch2][Ring1][#Branch2][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][NH1][N][=Ring1][Branch2][=N][O][Ring2][Ring1][Ring2] | c16nc7no1.C17CCCN14.c15cc8[nH]n1.CC6C.C45=O.C18CC1 |
Cc1cc(Cl)ccc1NC(=O)c1nccc2cc(N)ccc12 | 1530265 | [C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=N][C][=C][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][O][Ring1][#Branch1] | c15nccc2cc(N)ccc12.Cc1cc(Cl)ccc14.C35=O.N34 |
CCNS(=O)(=O)c1ccc(C(=O)N2CCCC2(C)C)cc1 | 1153153 | [C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][Branch1][C][C][C][C][=C][Ring1][#C] | S5(=O)(=O)c1ccc6cc1.N13CCCC1(C)C.C36=O.CC4.N45 |
COc1cc(NS(=O)(=O)c2ccc(F)cc2)cc(OC)c1 | 149617 | [C][O][C][=C][C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring1] | S5(=O)(=O)c1ccc(F)cc1.c13cc4cc6c1.CO3.N56.O4C |
Cn1ncc(C(=O)N2CCC3(O)CCCCC3C2)c1-n1cccc1 | 1676991 | [C][N][N][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][C][O][C][C][C][C][C][Ring1][#Branch1][C][Ring1][O][=C][Ring2][Ring1][C][N][C][=C][C][=C][Ring1][Branch1] | N14CCC2(O)CCCCC2C1.Cn1ncc5c16.n16cccc1.C45=O |
NC(=O)C1CCN(c2ccc3cc(Br)ccc3n2)CC1 | 1887345 | [N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][C][C][=C][C][=C][C][=C][Branch1][C][Br][C][=C][C][Ring1][#Branch1][=N][Ring1][O][C][C][Ring1][P] | c14ccc2cc(Br)ccc2n1.C15CCN4CC1.NC5=O |
CCOC(=O)c1ccc(Nc2ncnc(NC(C)C)c2N)cc1 | 538136 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=N][C][=N][C][Branch1][#Branch1][N][C][Branch1][C][C][C][=C][Ring1][#Branch2][N][C][=C][Ring2][Ring1][C] | c16ncnc7c1N.c19ccc8cc1.C39=O.C5(C)C.CC4.O34.N68.N57 |
CNc1cc(N(C)S(=O)(=O)c2ccccc2)ccc1C | 1120950 | [C][N][C][=C][C][Branch2][Ring1][Ring2][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][P][C] | S3(=O)(=O)c1ccccc1.c14cc5ccc1C.N35C.CN4 |
CC(=O)c1c(C)nn(CC(=O)N(C)Cc2ccc(C)o2)c1C | 914662 | [C][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][C][=Ring2][Ring1][C][C] | c15c(C)nn6c1C.c17ccc(C)o1.C6C3=O.CC5=O.N34C.C47 |
Cc1ccc(C#CCCO)cc1N1CCCS1(=O)=O | 491119 | [C][C][=C][C][=C][Branch1][=Branch1][C][#C][C][C][O][C][=C][Ring1][O][N][C][C][C][S][Ring1][Branch1][=Branch1][C][=O][=O] | Cc1ccc(C#CCCO)cc12.N12CCCS1(=O)=O |
COc1cc(C(=O)Nc2nncs2)ccc1OCC(C)C | 1798980 | [C][O][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][=N][N][=C][S][Ring1][Branch1][=C][C][=C][Ring1][=C][O][C][C][Branch1][C][C][C] | c15cc8ccc16.c17nncs1.C4C(C)C.C38=O.CO5.N37.O46 |
CC(=O)c1cc(Br)c2c(c1)N(C)C(=O)CC(C)O2 | 1678539 | [C][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][C][Branch1][C][C][O][Ring1][O] | c13cc(Br)c2c(c1)N(C)C(=O)CC(C)O2.CC3=O |
CCC1=C(C(=O)OC)C(c2cccc(O)c2)NC(=O)N1C | 1112676 | [C][C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Branch1][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][Ring2][Ring1][C][C] | CCC1=C(C3=O)C4NC(=O)N1C.c14cccc(O)c1.O3C |
COc1ccc(-c2c(-c3cccc(C)c3)noc2N)cc1OC | 559322 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][C][Branch1][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][=N][O][C][=Ring1][N][N][C][=C][Ring2][Ring1][Ring1][O][C] | c14ccc7cc15.c17c6noc1N.c16cccc(C)c1.CO4.O5C |
CC(C)OCCn1cc(S(=O)(=O)N(C)C)ccc1=O | 374603 | [C][C][Branch1][C][C][O][C][C][N][C][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][Ring1][N][=O] | n15cc(S4(=O)=O)ccc1=O.CC2C.C3C5.N4(C)C.O23 |
Cc1noc(C)c1CCCNC(=O)Nc1ccc(F)c(Cl)c1 | 1277080 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2] | c15ccc(F)c(Cl)c1.Cc1noc(C)c16.C6CC4.C23=O.N24.N35 |
CC(=O)NC(C(=O)Oc1ccccc1Br)C1CCCC1 | 1672944 | [C][C][=Branch1][C][=O][N][C][Branch1][#C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][C][C][C][C][C][Ring1][Branch1] | c14ccccc1Br.C56C2=O.C16CCCC1.CC3=O.N35.O24 |
CC(=O)NC(CC(=O)N(C)Cc1cc(C)on1)c1ccc(C)cc1 | 418663 | [C][C][=Branch1][C][=O][N][C][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | c17ccc(C)cc1.C47CC3=O.c16cc(C)on1.CC2=O.N35C.N24.C56 |
N#Cc1ccccc1S(=O)(=O)Nc1ccc(SC(F)F)cc1 | 285345 | [N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch1][S][C][Branch1][C][F][F][C][=C][Ring1][#Branch2] | N#Cc1ccccc1S2(=O)=O.c13ccc4cc1.S4C(F)F.N23 |
Cc1ccccc1N1c2ccccc2NS1(=O)=O | 1867188 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][Ring1][=Branch2][=Branch1][C][=O][=O] | N13c2ccccc2NS1(=O)=O.Cc1ccccc13 |
COc1ccc(-c2nnc(SC3CCCCC3=O)o2)cc1OC | 71192 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=N][N][=C][Branch1][O][S][C][C][C][C][C][C][Ring1][=Branch1][=O][O][Ring1][=N][C][=C][Ring2][Ring1][Ring1][O][C] | c14ccc8cc15.C17CCCCC1=O.c18nnc6o1.CO4.S67.O5C |
O=C(CCO)Nc1ccc(Cl)c(C(F)(F)F)c1 | 706227 | [O][=C][Branch1][Ring2][C][C][O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O] | c13ccc(Cl)c4c1.O=C2CCO.C4(F)(F)F.N23 |
CC(C)C(C)NC(=O)c1ccc(S(=O)(=O)Cc2ccccc2)cc1 | 1179194 | [C][C][Branch1][C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][S] | c15ccc(S(=O)(=O)C6)cc1.c16ccccc1.CC(C)C4C.C35=O.N34 |
CCCCOC(=O)c1sc(-c2nc[nH]n2)nc1C | 1157587 | [C][C][C][C][O][C][=Branch1][C][=O][C][S][C][Branch1][Branch2][C][N][=C][NH1][N][=Ring1][Branch1][=N][C][=Ring1][#Branch2][C] | c15sc6nc1C.c16nc[nH]n1.CCCC4.C35=O.O34 |
COc1cc2c(cc1CNC(=O)C1CC1)OCCCO2 | 865064 | [C][O][C][=C][C][=C][Branch1][S][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][O][C][C][C][O][Ring1][S] | c14cc2c(cc17)OCCCO2.C36=O.C16CC1.CO4.C57.N35 |
CCc1cc(NC(=O)c2c(O)cc(F)cc2F)[nH]n1 | 692316 | [C][C][C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][F][C][=C][Ring1][Branch2][F][NH1][N][=Ring1][P] | c15c(O)cc(F)cc1F.c16cc4[nH]n1.C35=O.CC6.N34 |
Cc1cccc(NC(=O)Nc2ccc(CC(=O)N3CCCC3)cc2)c1 | 1808100 | [C][C][=C][C][=C][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=C][=C][Ring2][Ring1][Branch2] | Cc1cccc7c1.c18ccc9cc1.N16CCCC1.C9C6=O.C45=O.N47.N58 |
Cc1noc2nc(C(C)C)cc(C(=O)N3CCC(C(N)=O)CC3)c12 | 1637375 | [C][C][=N][O][C][=N][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch2][=C][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2] | Cc1noc2nc7cc6c12.N14CCC5CC1.C7(C)C.C46=O.C5(N)=O |
Cc1cc(C)nc(NCC2(c3ccc4c(c3)OCO4)CCOCC2)n1 | 887113 | [C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][N][N][C][C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][C][O][C][C][Ring1][#C][=N][Ring2][Ring1][Branch2] | c18ccc2c(c1)OCO2.Cc1cc(C)nc6n1.C178CCOCC1.N56.C57 |
O=C1COc2cc(NC(=O)c3csc4c3CCCC4)ccc2N1 | 1570842 | [O][=C][C][O][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][S][C][=C][Ring1][Branch1][C][C][C][C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][C][N][Ring2][Ring1][=Branch1] | O=C1COc2cc6ccc2N1.c17csc2c1CCCC2.C57=O.N56 |
COCc1nn(CC2CC2)c2c1CN(C(=O)CC1CCCC1)CC2 | 1097049 | [C][O][C][C][=N][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=C][Ring1][=Branch2][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][Branch1][C][C][Ring1][=C] | c16nn5c2c1CN3CC2.C18CCCC1.C3(=O)C8.C17CC1.CO4.C46.C57 |
COc1ccccc1C(C#N)NC(=O)C(OC)c1ccccc1 | 1923941 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][Ring1][C][#N][N][C][=Branch1][C][=O][C][Branch1][Ring1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14ccccc16.c17ccccc1.C2(=O)C37.C56C#N.CO4.N25.O3C |
CCn1cnnc1-c1ccccc1NC(=O)NCc1ncc[nH]1 | 1742561 | [C][C][N][C][=N][N][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][=N][C][=C][NH1][Ring1][Branch1] | c18ccccc15.n16cnnc18.c17ncc[nH]1.C23=O.CC6.N25.N34.C47 |
Cc1cccc(N2CCN(C(=O)c3cnccn3)CC2)c1 | 236426 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][C][C][Ring1][=C][=C][Ring2][Ring1][Ring2] | Cc1cccc5c1.N15CCN4CC1.c16cnccn1.C46=O |
Cc1cc(N2CCOC(c3nccs3)C2)ncc1Br | 1481338 | [C][C][=C][C][Branch2][Ring1][C][N][C][C][O][C][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][Ring1][O][=N][C][=C][Ring1][P][Br] | Cc1cc4ncc1Br.N14CCOC5C1.c15nccs1 |
CC(C)CNC(=O)Nc1ccccc1CN1CCOCC1 | 642677 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][O][C][C][Ring1][=Branch1] | c16ccccc17.N15CCOCC1.CC(C)C4.C23=O.N24.N36.C57 |
CCc1noc(C)c1C(=O)NCc1ccc(-n2ccnc2)cc1 | 1673830 | [C][C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring1][O] | c16noc(C)c15.c17ccc8cc1.n18ccnc1.C35=O.CC6.N34.C47 |
O=C(Nc1ccc2c(c1)OC1(CCCCC1)O2)c1cnccn1 | 351690 | [O][=C][Branch2][Ring1][#Branch2][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][O][Ring1][O][C][=C][N][=C][C][=N][Ring1][=Branch1] | c14ccc2c(c1)OC1(CCCCC1)O2.c15cnccn1.O=C35.N34 |
CC(Cn1cncn1)NC(=O)c1ccccc1Nc1ccccc1 | 1000453 | [C][C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16ccccc14.c15ccccc1.n17cncn1.CC3C7.C26=O.N23.N45 |
CCOC(=O)C(O)c1cc(Br)c2c(c1)OCO2 | 724025 | [C][C][O][C][=Branch1][C][=O][C][Branch1][C][O][C][=C][C][Branch1][C][Br][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][O][Ring1][=Branch1] | c15cc(Br)c2c(c1)OCO2.C3(=O)C5O.CC4.O34 |
CC(=O)Nc1ccc(Nc2ccc3nnnn3n2)cc1 | 232107 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#C][N][C][C][=C][C][=N][N][=N][N][Ring1][Branch1][N][=Ring1][=Branch2][C][=C][Ring1][S] | c15ccc2nnnn2n1.c16ccc7cc1.CC4=O.N46.N57 |
Cc1nn(C)c(C)c1CNC(=O)c1cc2cn(C3CC3)cc2s1 | 875372 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=C][Ring1][Branch2][S][Ring1][O] | c16cc2cn8cc2s1.Cc1nn(C)c(C)c17.C46=O.C18CC1.C57.N45 |
CC(=O)NC(C)(C)c1noc(-c2cc3cc(Cl)ccc3[nH]2)n1 | 1040005 | [C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=N][O][C][Branch1][P][C][=C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][=N][Ring1][#C] | c17cc2cc(Cl)ccc2[nH]1.c16noc7n1.C56(C)C.CC4=O.N45 |
CC(C)Cn1cc[nH]c1=NC(=O)c1n[nH]c2ccccc12 | 860387 | [C][C][Branch1][C][C][C][N][C][=C][NH1][C][Ring1][Branch1][=N][C][=Branch1][C][=O][C][=N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1] | n14cc[nH]c1=NC3=O.c13n[nH]c2ccccc12.CC(C)C4 |
CCc1cnc(CCNC(=O)C2COc3ccc(F)cc3C2)s1 | 1386412 | [C][C][C][=C][N][=C][Branch2][Ring1][=Branch2][C][C][N][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][O][S][Ring2][Ring1][Branch1] | C16COc2ccc(F)cc2C1.c17cnc8s1.C8C5.C46=O.CC7.N45 |
Cc1cccnc1NC(=O)Cc1ccc(Br)cc1 | 298893 | [C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | Cc1cccnc13.c14ccc(Br)cc1.C2(=O)C4.N23 |
CC(C)(CNC(=O)c1ccc(F)cc1)NS(C)(=O)=O | 906444 | [C][C][Branch1][C][C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][S][Branch1][C][C][=Branch1][C][=O][=O] | c16ccc(F)cc1.CC3(C)C4.S5(C)(=O)=O.C26=O.N24.N35 |
Cc1nn(C)c(C)c1C(=O)N1CCN(c2ccccc2Cl)CC1 | 217048 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][Ring1][=N] | Cc1nn(C)c(C)c15.N13CCN4CC1.c14ccccc1Cl.C35=O |
Cc1ccc(CC(=O)N2CCCC(O)(C(F)(F)F)C2)cc1 | 1271842 | [C][C][=C][C][=C][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][O][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][O][C][=C][Ring2][Ring1][Ring2] | N13CCCC4(O)C1.Cc1ccc5cc1.C5C3=O.C4(F)(F)F |
COC1CCCCC1NC(=O)NC(CCO)c1ccccc1 | 1270241 | [C][O][C][C][C][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][Branch1][Ring2][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | C14CCCCC16.c17ccccc1.C57CCO.C23=O.CO4.N26.N35 |
Cc1nc(C(C)C)ncc1C(=O)NCc1ccccc1Cl | 463959 | [C][C][=N][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | Cc1nc5ncc14.c16ccccc1Cl.C5(C)C.C24=O.N23.C36 |
CCSc1nnc(NC(=O)c2cnn(-c3ccccc3)c2)s1 | 278300 | [C][C][S][C][=N][N][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][S][Ring2][Ring1][Ring1] | c19nnc6s1.c17cnn8c1.c18ccccc1.C47=O.CC5.S59.N46 |
COCc1nnc(NC(=O)Cc2ccc(Cl)cc2)s1 | 31916 | [C][O][C][C][=N][N][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][Ring1][S] | c17ccc(Cl)cc1.c16nnc5s1.C3(=O)C7.CO4.C46.N35 |
CC(C)(CO)COc1ccccc1Br | 552738 | [C][C][Branch1][C][C][Branch1][Ring1][C][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Br] | c13ccccc1Br.CC(C)(C2)CO.O23 |
CN(Cc1ccc(Cl)cc1)C(=O)Cc1ccc[nH]1 | 1335581 | [C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][NH1][Ring1][Branch1] | c15ccc(Cl)cc1.c14ccc[nH]1.C2(=O)C4.CN23.C35 |
C=CCOC(C)C(=O)NCc1cccc2c1OCO2 | 677431 | [C][=C][C][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][O][Ring1][Branch1] | c17cccc2c1OCO2.C5(C)C3=O.C=CC4.O45.N36.C67 |
CN(C)c1nc(N)nc(Cn2c(=O)oc3ccccc32)n1 | 1600145 | [C][N][Branch1][C][C][C][=N][C][Branch1][C][N][=N][C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=N][Ring2][Ring1][C] | n15c(=O)oc2ccccc21.c14nc6nc(N)n1.CN4C.C56 |
COc1cc(Cl)c(COC(=O)CN)cc1Cl | 1116073 | [C][O][C][=C][C][Branch1][C][Cl][=C][Branch1][=Branch2][C][O][C][=Branch1][C][=O][C][N][C][=C][Ring1][=N][Cl] | c14cc(Cl)c5cc1Cl.C2(=O)CN.CO4.C35.O23 |
Cc1cc(NC(=O)C(C)N2CCc3cc(F)ccc3C2)on1 | 1741930 | [C][C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][Ring1][O][O][N][=Ring2][Ring1][Branch1] | N15CCc2cc(F)ccc2C1.Cc1cc6on1.C4(=O)C5C.N46 |
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