SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CNc1ccc(C(=O)N(C)Cc2ccc3ccccc3n2)cn1 | 332913 | [C][N][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][=N][Ring2][Ring1][Branch1] | c18ccc2ccccc2n1.c16ccc7cn1.C47=O.N45C.CN6.C58 |
CC(C)OC(C)C(=O)NCc1cc(F)cc(C(F)(F)F)c1 | 1564686 | [C][C][Branch1][C][C][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][Branch1][C][F][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O] | c16cc7cc(F)c1.C4(C)C2=O.C7(F)(F)F.CC3C.O34.N25.C56 |
CCC(C)C(NC(=O)CCC1CCCCC1)C(N)=O | 924236 | [C][C][C][Branch1][C][C][C][Branch1][S][N][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][C][N][=O] | CCC(C)C3C(N)=O.C14CCCCC1.C2(=O)CC4.N23 |
COc1ccc(NC(=O)c2c(C)cc(=O)oc2C)c(OC)c1 | 35815 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][Branch1][C][C][=C][C][=Branch1][C][=O][O][C][=Ring1][Branch2][C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring2] | c17c(C)cc(=O)oc1C.c14ccc6c5c1.C37=O.CO4.N36.O5C |
Cc1cc(C)c(NC(=O)CS(=O)(=O)c2ccc(F)cc2)c(C)c1 | 622434 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][C][C][=C][Ring2][Ring1][=Branch1] | C3(=O)CS(=O)(=O)c1ccc(F)cc1.Cc1cc(C)c4c(C)c1.N34 |
CC(OCC1CC1)C(=O)NC1(C)Cc2ccccc2C1 | 1433659 | [C][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2] | C16(C)Cc2ccccc2C1.CC4C3=O.C17CC1.O45.C57.N36 |
CC(C)Cn1nnnc1SCCOc1ccccc1F | 439590 | [C][C][Branch1][C][C][C][N][N][=N][N][=C][Ring1][Branch1][S][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c13ccccc1F.n15nnnc16.CC(C)C5.C4C2.S46.O23 |
CCn1nc(C)c(CNC(=O)c2nc(-c3cccs3)no2)c1C | 336558 | [C][C][N][N][=C][Branch1][C][C][C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][O][Ring1][#Branch2][=C][Ring2][Ring1][Ring2][C] | n17nc(C)c8c1C.c16nc9no1.c19cccs1.C46=O.CC7.C58.N45 |
O=C(Cc1ccccc1)NCCC(=O)OC1CCCCC1 | 983977 | [O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][=Branch1][C][=O][O][C][C][C][C][C][C][Ring1][=Branch1] | c16ccccc1.C14CCCCC1.C5CC2=O.O=C3C6.N35.O24 |
O=C(NCCOc1ccccc1Cl)c1ccc2cncn2c1 | 1172285 | [O][=C][Branch1][=C][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][=C][C][=C][N][=C][N][Ring1][Branch1][C][=Ring1][=Branch2] | c17ccc2cncn2c1.c15ccccc1Cl.O=C37.C6C4.N36.O45 |
Clc1cccc(Cl)c1OCc1noc(C2CC2)n1 | 852317 | [Cl][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][O][C][C][=N][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][Branch2] | Clc1cccc(Cl)c14.c15noc6n1.C16CC1.O34.C35 |
Cn1c(Cc2ccccc2)nnc1SCC(=O)Nc1nccs1 | 1613371 | [C][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][=C][Ring1][N][S][C][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1] | Cn1c6nnc18.c17ccccc1.c15nccs1.C4C3=O.C67.S48.N35 |
CCNC(=O)N1CCN(CC(=O)Nc2c(C)cc(C)cc2C)CC1 | 1866056 | [C][C][N][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C][C][C][Ring2][Ring1][Ring1] | c18c(C)cc(C)cc1C.N14CCN7CC1.C7C5=O.C34=O.CC6.N36.N58 |
Cc1occc1C(=O)NCCCNC(=O)c1ccoc1C | 1767268 | [C][C][O][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C] | Cc1occc16.c17ccoc1C.C4CC5.C26=O.C37=O.N24.N35 |
COc1ccc(NC(=O)N2CCN(c3nccs3)CC2)cn1 | 204568 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][N][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][C][Ring1][O][C][=N][Ring2][Ring1][Ring2] | c16ccc8cn1.N15CCN7CC1.c17nccs1.C45=O.CO6.N48 |
CCc1noc(CC)c1CC(=O)Nc1cccnc1 | 1292382 | [C][C][C][=N][O][C][Branch1][Ring1][C][C][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1] | c14noc5c16.c13cccnc1.C6C2=O.CC4.C5C.N23 |
N#Cc1ccc(C(=O)N2CCN(Cc3ccccc3)C(C#N)C2)nc1 | 1073715 | [N][#C][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][Ring1][C][#N][C][Ring1][#C][N][=C][Ring2][Ring1][#Branch1] | N14CCN5C(C#N)C1.N#Cc1ccc6nc1.c17ccccc1.C46=O.C57 |
COc1ccc(C2CCN(C(=O)c3ccccc3)C2)cc1 | 507443 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][C][=C][Ring2][Ring1][Ring1] | c15ccc7cc1.C17CCN4C1.c16ccccc1.C46=O.CO5 |
O=S(=O)(c1ccc2c(c1)CCC2)N1CCC(n2cccn2)CC1 | 1241942 | [O][=S][=Branch1][C][=O][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][N][C][C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][C][Ring1][O] | O=S3(=O)c1ccc2c(c1)CCC2.N13CCC4CC1.n14cccn1 |
Cc1cc(-c2nnc(NC(=O)c3ccno3)o2)n(C)n1 | 254775 | [C][C][C][=C][Branch2][Ring1][=Branch1][C][=N][N][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=N][O][Ring1][Branch1][O][Ring1][=N][N][Branch1][C][C][N][=Ring2][Ring1][Ring1] | Cc1cc7n(C)n1.c17nnc5o1.c16ccno1.C46=O.N45 |
COC(=O)c1ccc(C(C#N)NCC(F)(F)F)cc1 | 497002 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][S][C][Branch1][Ring1][C][#N][N][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#C] | c15ccc6cc1.C4C(F)(F)F.C36C#N.C25=O.CO2.N34 |
Cc1ccc(NC(=O)c2ccc(C(C)(C)C)nc2N)nc1 | 1140727 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][N][=C][Ring1][#Branch2][N][N][=C][Ring2][Ring1][Ring2] | c15ccc6nc1N.Cc1ccc4nc1.C6(C)(C)C.C35=O.N34 |
Cn1nc(C(=O)Nc2ccc(-n3ccnc3)nc2)ccc1=O | 376442 | [C][N][N][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][N][=C][Ring1][O][C][=C][C][Ring2][Ring1][Ring2][=O] | Cn1nc6ccc1=O.c15ccc7nc1.n17ccnc1.C46=O.N45 |
Cn1ccnc1C(=O)C1CCCN(C(=O)CN2CCCCC2=O)C1 | 332070 | [C][N][C][=C][N][=C][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][N][C][C][C][C][C][Ring1][=Branch1][=O][C][Ring1][S] | C15CCCN3C1.N16CCCCC1=O.Cn1ccnc14.C3(=O)C6.C45=O |
COc1ccc(C(=O)NC(C)c2nnc3ccccn23)cc1 | 733030 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2] | c18nnc2ccccn12.c15ccc7cc1.C47=O.C68C.CO5.N46 |
O=C(COc1ccccc1)Nc1cnn(Cc2ccc(F)cc2)c1 | 395676 | [O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=N][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Ring1][=N] | c18ccc(F)cc1.c15ccccc1.c16cnn7c1.O=C3C4.O45.N36.C78 |
CC=CCOC(=O)C(C)NC(=O)c1cccc(Cl)c1Cl | 742699 | [C][C][=C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl] | c16cccc(Cl)c1Cl.C2(=O)C5C.C=7C4.C36=O.CC=7.O24.N35 |
O=S(=O)(CCSc1ccccc1Cl)c1ccccc1 | 792652 | [O][=S][=Branch1][C][=O][Branch1][=N][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=S(=O)(CC2)c1ccccc1.c13ccccc1Cl.S23 |
C#CCN1CCN(Cc2csc(N(C(C)=O)C3CC3)n2)CC1 | 1367620 | [C][#C][C][N][C][C][N][Branch2][Ring1][Branch2][C][C][=C][S][C][Branch1][=C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][C][Ring1][Ring1][=N][Ring1][N][C][C][Ring2][Ring1][Ring1] | N15CCN6CC1.c19csc7n1.C#CC5.N478.C4(C)=O.C18CC1.C69 |
COCc1cc(C)nc(N)c1C(=O)NCC12CC3CC(CC(C3)C1)C2 | 317863 | [C][O][C][C][=C][C][Branch1][C][C][=N][C][Branch1][C][N][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2] | C128CC3CC(CC(C3)C1)C2.c19cc(C)nc(N)c17.C47=O.CO5.C59.N46.C68 |
CCc1nnc(SCC(=O)Nc2ccc(OC)cc2OC)n1N | 114667 | [C][C][C][=N][N][=C][Branch2][Ring1][=Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][O][C][N][Ring2][Ring1][Ring2][N] | c17ccc4cc15.c18nnc9n1N.C6C3=O.CC8.S69.N37.O4C.O5C |
CSc1nn(-c2cccc3c2OCC3)c(=O)o1 | 980336 | [C][S][C][=N][N][Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Ring1][Branch1][C][=Branch1][C][=O][O][Ring1][#C] | c14cccc2c1OCC2.c15nn4c(=O)o1.CS5 |
CN(C)C(=O)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1 | 295659 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][=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][Ring1][P] | S4(=O)(=O)c1ccc(F)cc1.c16ccc5cc1.CN3C.C36=O.N45 |
Cc1c(C(=O)Nc2cccn(C)c2=O)cnn1-c1ccccn1 | 1061946 | [C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][=N][N][Ring1][S][C][=C][C][=C][C][=N][Ring1][=Branch1] | c14cccn(C)c1=O.Cc1c5cnn16.c16ccccn1.C35=O.N34 |
COc1ccc(CCC(=O)N2CCC(CO)C2)cc1 | 728955 | [C][O][C][=C][C][=C][Branch2][Ring1][C][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][Ring1][C][O][C][Ring1][#Branch1][C][=C][Ring1][P] | c14ccc6cc1.N13CCC5C1.C6CC3=O.CO4.C5O |
Cc1ccccc1OCCN(C)C(=O)CSc1ccc(O)cc1 | 1234340 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][S][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] | Cc1ccccc14.c17ccc(O)cc1.C2(=O)C6.C3C5.N25C.O34.S67 |
NC(=O)CCCCSc1ccc2c(c1)OCCCO2 | 894700 | [N][C][=Branch1][C][=O][C][C][C][C][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2] | c14ccc2c(c1)OCCCO2.NC(=O)CCCC3.S34 |
O=C1CN(C(=O)CS(=O)(=O)c2ccc3ccccc3c2)CCN1 | 1172442 | [O][=C][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][C][N][Ring2][Ring1][=Branch1] | C4(=O)CS(=O)(=O)c1ccc2ccccc2c1.O=C1CN4CCN1 |
CCc1ccc(CNc2cccc(-c3nncn3C)c2)o1 | 728171 | [C][C][C][=C][C][=C][Branch2][Ring1][Branch1][C][N][C][=C][C][=C][C][Branch1][=Branch2][C][=N][N][=C][N][Ring1][Branch1][C][=C][Ring1][N][O][Ring2][Ring1][Ring1] | c15cccc8c1.c16ccc7o1.c18nncn1C.CC6.C47.N45 |
N#Cc1cccc(NC(=O)CCOCc2ccccc2)c1 | 316768 | [N][#C][C][=C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1] | N#Cc1cccc6c1.c17ccccc1.C3(=O)CC4.N36.O45.C57 |
O=C1NCCCCC1Nc1nc(C(F)(F)F)nc2ccccc12 | 896276 | [O][=C][N][C][C][C][C][C][Ring1][#Branch1][N][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1] | c13nc5nc2ccccc12.O=C1NCCCCC14.C5(F)(F)F.N34 |
O=C(Cn1cccc1)Nc1cnn(C2CCOCC2)c1 | 1502976 | [O][=C][Branch1][=Branch2][C][N][C][=C][C][=C][Ring1][Branch1][N][C][C][=N][N][Branch1][=Branch2][C][C][C][O][C][C][Ring1][=Branch1][C][=Ring1][O] | c14cnn6c1.C16CCOCC1.n15cccc1.O=C3C5.N34 |
CCN(Cc1nc(C(C)C)no1)C(=O)c1noc2c1CCCC2 | 315756 | [C][C][N][Branch1][S][C][C][=N][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][O][Ring1][Branch2][C][=Branch1][C][=O][C][=N][O][C][=C][Ring1][Branch1][C][C][C][C][Ring1][=Branch1] | c16noc2c1CCCC2.c17nc8no1.N345.C8(C)C.C36=O.CC4.C57 |
CNC(=O)c1ccc(COc2cccc(C#N)c2)cc1 | 904563 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][C][O][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][=C][Ring1][S] | c15cccc(C#N)c1.c16ccc7cc1.C36=O.CN3.C47.O45 |
COCC(C)NC(=O)c1cnc2cc(C)ccn2c1=O | 1856957 | [C][O][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][N][=C][C][=C][Branch1][C][C][C][=C][N][Ring1][#Branch1][C][Ring1][O][=O] | c16cnc2cc(C)ccn2c1=O.C4C5C.C36=O.CO4.N35 |
COc1ccc(NC(=O)COc2ccc(NC(=O)C3CC3)cc2)cc1 | 746181 | [C][O][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][Ring1][N][C][=C][Ring2][Ring1][#Branch1] | c17ccc9cc1.c18ccc%10cc1.C4(=O)C6.C5%11=O.C1%11CC1.CO7.N49.O68.N5%10 |
COC(=O)CCNc1cccc(OC(F)(F)F)c1 | 480106 | [C][O][C][=Branch1][C][=O][C][C][N][C][=C][C][=C][C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O] | c15cccc3c1.C2(=O)CC4.O3C(F)(F)F.CO2.N45 |
COc1cc(C)c(C)cc1-c1csc(CC(C)CO)n1 | 1838050 | [C][O][C][=C][C][Branch1][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C][=C][S][C][Branch1][Branch2][C][C][Branch1][C][C][C][O][=N][Ring1][#Branch2] | c12cc(C)c(C)cc14.c14csc3n1.C3C(C)CO.CO2 |
CC(=O)Nc1ccc(OCc2ccc(OC(F)F)cc2)cc1 | 825510 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Ring1][O][C][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][C] | c17ccc5cc1.c18ccc6cc1.O6C(F)F.CC3=O.N37.O45.C48 |
CCc1cc(C#N)c(NC(=O)c2cccnc2)s1 | 1224307 | [C][C][C][=C][C][Branch1][Ring1][C][#N][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][S][Ring1][S] | c16cc(C#N)c4s1.c15cccnc1.C35=O.CC6.N34 |
O=C(Nc1ccccc1)c1cccc(N2CCCS2(=O)=O)c1 | 177431 | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][N][N][C][C][C][S][Ring1][Branch1][=Branch1][C][=O][=O][=C][Ring1][=N] | c16cccc5c1.N15CCCS1(=O)=O.c14ccccc1.O=C36.N34 |
O=c1c(=O)n(-c2ccccc2)ccn1Cc1cccc(F)c1 | 332523 | [O][=C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][Ring1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | O=c1c(=O)n5ccn13.c14cccc(F)c1.c15ccccc1.C34 |
Cc1ccc(C(=O)CN(CC(F)(F)F)C2CC2)s1 | 1824387 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][C][C][Ring1][Ring1][S][Ring1][P] | Cc1ccc6s1.C4C(F)(F)F.C6(=O)C3.N345.C15CC1 |
COC1Cc2ccccc2N(C(N)=O)c2ccccc21 | 83898 | [C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][C] | COC1Cc2ccccc2N3c2ccccc21.C3(N)=O |
O=C(Cn1c(=O)[nH]c2ccccc21)N1CCCC2(CCCO2)CC1 | 1471185 | [O][=C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][N][C][C][C][C][Branch1][#Branch1][C][C][C][O][Ring1][Branch1][C][C][Ring1][O] | N13CCCC2(CCCO2)CC1.n14c(=O)[nH]c2ccccc21.O=C3C4 |
CCCC(C)N1CC2(CCN(C(=O)C3CCOCC3)CC2)OC1=O | 1888619 | [C][C][C][C][Branch1][C][C][N][C][C][Branch2][Ring1][=Branch1][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][=C][O][C][Ring2][Ring1][C][=O] | N16CC2(CCN4CC2)OC1=O.C15CCOCC1.CCCC6C.C45=O |
CCc1nnc2n1CC(NC(=O)C1CCCCC1C(F)(F)F)CC2 | 1553987 | [C][C][C][=N][N][=C][N][Ring1][Branch1][C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring2][Ring1][Ring1] | c16nnc2n1CC4CC2.C15CCCCC17.C7(F)(F)F.C35=O.CC6.N34 |
CCOC(=O)C(N)c1ccccc1-c1ccc(O)cc1 | 1109767 | [C][C][O][C][=Branch1][C][=O][C][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] | c14ccccc15.c15ccc(O)cc1.C2(=O)C4N.CC3.O23 |
O=C1CC(c2cccnc2)c2cc3c(cc2N1)OCCO3 | 1594633 | [O][=C][C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch2][C][=C][Ring1][=Branch1][N][Ring1][S][O][C][C][O][Ring1][=Branch2] | O=C1CC(c2cccnc2)c2cc3c(cc2N1)OCCO3 |
CCC(C)C(NC(=O)c1ccco1)c1nc(-c2ccco2)no1 | 1520313 | [C][C][C][Branch1][C][C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=N][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][O][Ring1][#Branch2] | CCC(C)C46.c16nc7no1.c15ccco1.c17ccco1.C35=O.N34 |
NC(=O)C1CCCN(C(=O)C(c2ccccc2)c2ccccc2)C1 | 1776193 | [N][C][=Branch1][C][=O][C][C][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch1] | C14CCCN3C1.c15ccccc1.c16ccccc1.C3(=O)C56.NC4=O |
Cn1cc(-c2ncnc3c2CCN(Cc2ccc(F)cc2)CC3)cn1 | 1518417 | [C][N][C][=C][Branch2][Ring1][=C][C][=N][C][=N][C][=C][Ring1][=Branch1][C][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][#C][C][=N][Ring2][Ring1][Branch2] | c16ncnc2c1CCN4CC2.c15ccc(F)cc1.Cn1cc6cn1.C45 |
Cc1ccc2c(c1C)OC(C)(C)C(N1CCOCC1)C2O | 1851849 | [C][C][=C][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][Ring1][S][O] | Cc1ccc2c(c1C)OC(C)(C)C3C2O.N13CCOCC1 |
CSc1ccc(NC(=O)c2cc(C)ccc2NC(=O)N(C)C)cn1 | 1065301 | [C][S][C][=C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=N][Ring2][Ring1][=Branch1] | c18cc(C)ccc17.c19ccc6cn1.C38=O.C45=O.N5(C)C.CS9.N36.N47 |
CCC(CO)N(Cc1ccccn1)C(=O)C1Cc2ccccc2C1 | 755172 | [C][C][C][Branch1][Ring1][C][O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2] | C16Cc2ccccc2C1.c17ccccn1.CCC4CO.N345.C36=O.C57 |
COC(=O)CCSc1nnnn1C1CCCC1 | 1797478 | [C][O][C][=Branch1][C][=O][C][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][C][C][C][Ring1][Branch1] | c15nnnn14.C2(=O)CC3.C14CCCC1.CO2.S35 |
CCOC(=O)C1=C(C)N=C(C(=O)N2CCOCC2)C1C | 854035 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][Ring1][=C][C] | C3(=O)C1=C(C)N=C(C4=O)C1C.N14CCOCC1.CC5.O35 |
Cc1csc(=O)n1CCC(=O)N1CCCCCC1 | 598029 | [C][C][=C][S][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1] | Cc1csc(=O)n13.N12CCCCCC1.C3CC2=O |
COC(=O)c1csc(NC(=O)c2cc(Br)c[nH]2)c1 | 1731906 | [C][O][C][=Branch1][C][=O][C][=C][S][C][Branch1][S][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][NH1][Ring1][=Branch1][=C][Ring1][=C] | c17csc5c1.c16cc(Br)c[nH]1.C37=O.C46=O.CO3.N45 |
Cc1nn(C)c(C)c1CCC(=O)C(C#N)c1ccccn1 | 557283 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][C][=C][C][=C][C][=N][Ring1][=Branch1] | Cc1nn(C)c(C)c13.C3CC(=O)C2C#N.c12ccccn1 |
O=C(Oc1cccc(-n2cccn2)c1)c1cscn1 | 1183361 | [O][=C][Branch2][Ring1][Ring1][O][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=C][Ring1][O][C][=C][S][C][=N][Ring1][Branch1] | c14cccc6c1.n16cccn1.c15cscn1.O=C35.O34 |
Cc1ccc2c(c1)NC(=O)C(C)(C(=O)Nc1c(C)cccc1C)O2 | 1822733 | [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][O][Ring2][Ring1][Ring2] | Cc1ccc2c(c1)NC(=O)C5(C)O2.c14c(C)cccc1C.C35=O.N34 |
Cc1ccccc1C1(CNC(=O)Cc2ccc[nH]2)CC1 | 1336910 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][#C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][NH1][Ring1][Branch1][C][C][Ring1][=N] | Cc1ccccc17.c15ccc[nH]1.C167CC1.C3(=O)C5.C46.N34 |
Cc1ccc(-c2n[nH]c(NC(=O)c3ccc4c(c3)OCO4)n2)cc1 | 402831 | [C][C][=C][C][=C][Branch2][Ring1][#C][C][=N][NH1][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=N][Ring1][P][C][=C][Ring2][Ring1][#Branch1] | c17ccc2c(c1)OCO2.Cc1ccc8cc1.c18n[nH]c6n1.C57=O.N56 |
Cc1nc(N2CCC3(CC2)CC(=O)N(C)C3)cc(-n2cccn2)n1 | 1151694 | [C][C][=N][C][Branch2][Ring1][#Branch1][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][=Branch2][=C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=N][Ring2][Ring1][#Branch1] | N14CCC2(CC1)CC(=O)N(C)C2.Cc1nc4cc5n1.n15cccn1 |
CCCc1cc(=O)[nH]c(SCC(=O)Nc2ccccc2)n1 | 125831 | [C][C][C][C][=C][C][=Branch1][C][=O][NH1][C][Branch1][S][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][C] | c16cc(=O)[nH]c7n1.c15ccccc1.C4C3=O.CCC6.S47.N35 |
Cc1cc(C(=O)NCC(C)(C)c2ccncc2)c(F)cc1F | 1414120 | [C][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Branch1][C][F][C][=C][Ring2][Ring1][Ring2][F] | Cc1cc5c(F)cc1F.c16ccncc1.C4C6(C)C.C35=O.N34 |
Cc1nc(C)c(CC(=O)N(C)Cc2ccsc2)c(=O)[nH]1 | 415790 | [C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][NH1][Ring2][Ring1][Ring1] | Cc1nc(C)c5c(=O)[nH]1.c16ccsc1.C5C3=O.N34C.C46 |
CN(CCNC(=O)N1CCOCC1)c1ccccc1 | 743142 | [C][N][Branch1][S][C][C][N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | N13CCOCC1.c16ccccc1.CN46.C4C5.C23=O.N25 |
CN(Cc1cc(Br)cn1C)C(=O)Cc1cccc(O)c1 | 1347219 | [C][N][Branch1][=N][C][C][=C][C][Branch1][C][Br][=C][N][Ring1][=Branch1][C][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1] | c14cc(Br)cn1C.c15cccc(O)c1.C2(=O)C5.CN23.C34 |
CCOCC1CCN(S(=O)(=O)c2cccc3ncccc23)C1 | 1913019 | [C][C][O][C][C][C][C][N][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=N][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][Ring2][Ring1][C] | S6(=O)(=O)c1cccc2ncccc12.C17CCN6C1.CC4.O45.C57 |
Cc1nnc(-n2nnc(CO)c2-c2ccccc2)s1 | 845015 | [C][C][=N][N][=C][Branch2][Ring1][Ring2][N][N][=N][C][Branch1][Ring1][C][O][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][C] | n14nnc3c15.Cc1nnc4s1.c15ccccc1.C3O |
Cc1ccc(CNC(=O)c2cc(C)n(-c3nccs3)c2C)cc1F | 1559518 | [C][C][=C][C][=C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][N][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][=Ring1][O][C][C][=C][Ring2][Ring1][=Branch1][F] | Cc1ccc7cc1F.c16cc(C)n8c1C.c18nccs1.C46=O.C57.N45 |
CSc1cccc(NC(=O)CCNc2ncccn2)c1 | 611622 | [C][S][C][=C][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][C][N][C][=N][C][=C][C][=N][Ring1][=Branch1][=C][Ring2][Ring1][C] | c17cccc6c1.c15ncccn1.C3(=O)CC4.CS7.N36.N45 |
CCc1nc(C2CCCN(C(=O)NC3CC3)C2)no1 | 1862148 | [C][C][C][=N][C][Branch2][Ring1][Branch1][C][C][C][C][N][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][Ring1][N][=N][O][Ring1][P] | C18CCCN4C1.c17nc8no1.C45=O.C16CC1.CC7.N56 |
COC(=O)c1ccc(OC(C)C)c(NC(=O)NCc2ccco2)c1 | 854298 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][C][C][Branch1][#C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][=C][Ring2][Ring1][Ring2] | c1%10ccc7c9c1.c1%11ccco1.C3%10=O.C6(C)C.C45=O.CO3.O67.N49.N58.C8%11 |
O=C(Nc1nc[nH]n1)c1cccc(Nc2ncccn2)c1 | 387519 | [O][=C][Branch1][=Branch2][N][C][N][=C][NH1][N][=Ring1][Branch1][C][=C][C][=C][C][Branch1][#Branch2][N][C][=N][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][=N] | c17cccc6c1.c15ncccn1.c14nc[nH]n1.O=C37.N34.N56 |
CN(CCO)C(=O)Nc1ccc(Oc2ccccc2)cc1 | 1208503 | [C][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N] | c18ccc5cc1.c16ccccc1.CN37.C7CO.C34=O.N48.O56 |
CN(C)C(=O)c1cn(-c2ccccc2)nc1-c1cccs1 | 38500 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][=C][C][=C][S][Ring1][Branch1] | c14cn5nc16.c15ccccc1.c16cccs1.CN3C.C34=O |
Cc1cccc(NC(=O)NCC(=O)NC(C)(C)C)c1 | 194406 | [C][C][=C][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=C][Ring2][Ring1][C] | Cc1cccc7c1.C5C4=O.C6(C)(C)C.C23=O.N27.N35.N46 |
Cc1cccc(NC(=O)C2(C)Sc3ccccc3N(C)C2=O)c1 | 542783 | [C][C][=C][C][=C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][Ring1][N][=O][=C][Ring2][Ring1][=Branch1] | C16(C)Sc2ccccc2N(C)C1=O.Cc1cccc5c1.C46=O.N45 |
COC(=O)C1=C(C)C(C(=O)NCc2ccncc2)=NC1C | 516581 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][C][Ring1][S][C] | C3(=O)C1=C(C)C(C4=O)=NC1C.c16ccncc1.CO3.N45.C56 |
Cc1cccc(CC(=O)N2CCC3(CC(=O)c4ccccc4O3)C2)c1 | 1525353 | [C][C][=C][C][=C][C][Branch2][Ring1][#C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][P][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][C][Ring1][#C][=C][Ring2][Ring1][Branch2] | N15CCC2(CC(=O)c3ccccc3O2)C1.Cc1cccc6c1.C6C5=O |
Cc1cc(Cl)ccc1-n1nnc(C(=O)OC(C)C)c1N | 838456 | [C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][N][=N][C][Branch1][O][C][=Branch1][C][=O][O][C][Branch1][C][C][C][=C][Ring1][O][N] | Cc1cc(Cl)ccc15.n15nnc4c1N.C24=O.C3(C)C.O23 |
Cc1cc(C)nc(-n2nc(C)cc2NC(=O)Cc2cccs2)n1 | 1850477 | [C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][Branch2][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][S][Ring1][Branch1][=N][Ring2][Ring1][=Branch1] | Cc1cc(C)nc6n1.n16nc(C)cc14.c15cccs1.C3(=O)C5.N34 |
C=CCCCN(C)C(=O)c1cc(OC)ccc1OC | 1119610 | [C][=C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][O][C] | c16cc3ccc14.C=CCCC5.N25C.C26=O.O3C.O4C |
O=C(C1CCCC1)N1CC(S(=O)(=O)NCCN2CCOCC2)C1 | 1486790 | [O][=C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][N][C][C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][Ring1][S] | N13CC(S6(=O)=O)C1.N15CCOCC1.C17CCCC1.O=C37.C4C5.N46 |
C=CCNc1ncnc(Nc2cccc(C(C)=O)c2)c1N | 537806 | [C][=C][C][N][C][=N][C][=N][C][Branch1][P][N][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Ring1][=Branch2][=C][Ring1][S][N] | c14ncnc5c1N.c16cccc7c1.C=CC3.C7(C)=O.N34.N56 |
O=C(CCC1OCCCO1)c1cccc(Cl)c1 | 1766857 | [O][=C][Branch1][O][C][C][C][O][C][C][C][O][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c12cccc(Cl)c1.C13OCCCO1.O=C2CC3 |
CCCCc1nnc2sc(NC(=O)CC(C)C)nn12 | 332482 | [C][C][C][C][C][=N][N][=C][S][C][Branch1][N][N][C][=Branch1][C][=O][C][C][Branch1][C][C][C][=N][N][Ring1][#C][Ring1][N] | c15nnc2sc4nn12.C3(=O)CC(C)C.CCCC5.N34 |
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