SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
COCCCCNc1cccc(Br)c1C | 1341697 | [C][O][C][C][C][C][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C] | c14cccc(Br)c1C.C2CCC3.CO2.N34 |
CCN1C(=O)C(C)(C(=O)Nc2ccncc2)Oc2ccccc21 | 545739 | [C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=N][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch1] | CCN1C(=O)C5(C)Oc2ccccc21.c14ccncc1.C35=O.N34 |
CCn1c(-c2ccccc2)nnc1S(=O)(=O)CC(=O)NC1CC1 | 1232707 | [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][=Branch1][C][=O][N][C][C][C][Ring1][Ring1] | n15c6nnc1S(=O)(=O)CC3=O.c16ccccc1.C14CC1.CC5.N34 |
C#CCCN1CCN(S(=O)(=O)c2ccc(C)c3ncccc23)CC1 | 857580 | [C][#C][C][C][N][C][C][N][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=N][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C][C][Ring2][Ring1][Ring2] | S5(=O)(=O)c1ccc(C)c2ncccc12.N14CCN5CC1.C#CCC4 |
CCN1CCN(S(=O)(=O)Cc2cccc(N)c2)CC1 | 1638485 | [C][C][N][C][C][N][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][C][C][Ring1][P] | N13CCN4CC1.c15cccc(N)c1.S4(=O)(=O)C5.CC3 |
Cc1ccc(C(=O)NCc2nc(C)sc2C)s1 | 1317454 | [C][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][N][=C][Branch1][C][C][S][C][=Ring1][=Branch1][C][S][Ring1][S] | c16nc(C)sc1C.Cc1ccc5s1.C35=O.N34.C46 |
COc1ccc(-c2csc(CCn3nc(C)cc3C)n2)cc1OC | 1592184 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=C][S][C][Branch1][=C][C][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][=N][Ring1][=C][C][=C][Ring2][Ring1][Ring2][O][C] | c14ccc8cc15.n16nc(C)cc1C.c18csc7n1.C7C6.CO4.O5C |
CN(Cc1ccc(F)cc1)C(=O)Cc1ccc(F)cc1 | 1838879 | [C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c14ccc(F)cc1.c15ccc(F)cc1.C2(=O)C5.CN23.C34 |
CC1(C)CCN(C(=O)NCCOCC2CCCO2)C1 | 1065553 | [C][C][Branch1][C][C][C][C][N][Branch1][P][C][=Branch1][C][=O][N][C][C][O][C][C][C][C][C][O][Ring1][Branch1][C][Ring2][Ring1][C] | CC1(C)CCN3C1.C18CCCO1.C34=O.C7C5.N47.O56.C68 |
CCC(COC)NC(=O)Nc1cc(-c2ncco2)ccc1C | 1324037 | [C][C][C][Branch1][Ring2][C][O][C][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][Branch2][C][=N][C][=C][O][Ring1][Branch1][=C][C][=C][Ring1][O][C] | c17cc8ccc1C.CCC6C5.c18ncco1.C34=O.O5C.N36.N47 |
OCc1ccc(-c2cc(N3CCCCC3)ncn2)cc1 | 431166 | [O][C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=N][C][=N][Ring1][N][C][=C][Ring2][Ring1][C] | c15ccc6cc1.c16cc4ncn1.N14CCCCC1.OC5 |
C=CCNC(=O)N1CCc2nc(NC(=O)NC(C)C)sc2C1 | 1146892 | [C][=C][C][N][C][=Branch1][C][=O][N][C][C][C][N][=C][Branch1][N][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][S][C][=Ring1][N][C][Ring1][S] | N14CCc2nc9sc2C1.C=CC7.C34=O.C56=O.C8(C)C.N37.N59.N68 |
Cc1ncsc1C(=O)NCc1ccnc(OCC(F)(F)F)c1 | 533890 | [C][C][N][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][N] | c17ccnc4c1.Cc1ncsc16.C3C(F)(F)F.C26=O.N25.C57.O34 |
N#Cc1ccc(NC(=O)c2ccc(OCC(F)F)nc2)cc1Cl | 1386632 | [N][#C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][O][C][C][Branch1][C][F][F][N][=C][Ring1][O][C][=C][Ring2][Ring1][Ring2][Cl] | N#Cc1ccc6cc1Cl.c17ccc5nc1.C4C(F)F.C37=O.N36.O45 |
Fc1ccc(NCc2nnnn2-c2ccccc2)cc1 | 655445 | [F][C][=C][C][=C][Branch2][Ring1][C][N][C][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | Fc1ccc4cc1.c15nnnn16.c16ccccc1.N34.C35 |
Cc1cc(C(=O)N2CC3C4CCC(O4)C3C2)c2c(C)nn(C)c2n1 | 1867383 | [C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Branch1][Ring2][O][Ring1][Branch1][C][Ring1][#Branch1][C][Ring1][#Branch2][=C][C][Branch1][C][C][=N][N][Branch1][C][C][C][Ring1][#Branch1][=N][Ring2][Ring1][#Branch1] | Cc1cc6c2c(C)nn(C)c2n1.N15CC2C3CCC(O3)C2C1.C56=O |
CCNC(=O)C(C)NC(=O)Cc1ccccc1Cl | 158897 | [C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c16ccccc1Cl.C2(=O)C5C.C3(=O)C6.CC4.N24.N35 |
O=C(NCCCOC1CCCC1)c1ccc(-n2cnnc2)nc1 | 1572511 | [O][=C][Branch1][=N][N][C][C][C][O][C][C][C][C][C][Ring1][Branch1][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=C][Ring1][Branch1][N][=C][Ring1][O] | c17ccc8nc1.C15CCCC1.n18cnnc1.C6CC4.O=C37.N36.O45 |
Cc1ccc(CNC(=O)CCCNC(=O)C(C)(C)C)cc1F | 391281 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][Ring2][F] | Cc1ccc6cc1F.C2(=O)CCC5.C3(=O)C(C)(C)C.C46.N24.N35 |
COc1cccc(C=Cc2ccn(CC#N)c(=O)c2)c1 | 791996 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][=C][C][C][=C][N][Branch1][Ring2][C][C][#N][C][=Branch1][C][=O][C][=Ring1][#Branch2][=C][Ring2][Ring1][C] | C=4c1ccn5c(=O)c1.c13cccc(C=4)c1.C5C#N.CO3 |
Cn1ncc2c(N3CCC(c4nnc5ccccn45)CC3)ncnc21 | 268254 | [C][N][N][=C][C][=C][Branch2][Ring1][Branch2][N][C][C][C][Branch1][=C][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][C][Ring1][#C][N][=C][N][=C][Ring2][Ring1][Branch1][Ring2][Ring1][Branch2] | Cn1ncc2c6ncnc21.c17nnc2ccccn12.N16CCC7CC1 |
CCOc1ccc(S(=O)(=O)NCC(O)c2ccoc2)cc1F | 1704871 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][=C][O][C][=Ring1][Branch1][C][=C][Ring2][Ring1][C][F] | c14ccc(S6(=O)=O)cc1F.c17ccoc1.C5C7O.CC3.O34.N56 |
Cc1ccc(F)c(S(=O)(=O)Oc2ccc(C(N)=O)cc2)c1 | 428861 | [C][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][=C][Ring2][Ring1][Ring2] | Cc1ccc(F)c(S(=O)(=O)O3)c1.c13ccc4cc1.C4(N)=O |
Cc1ccc2oc(C(=O)N3CCC(C(N)=O)c4ccccc43)cc2c1 | 1329969 | [C][C][=C][C][=C][O][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N][=C][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][Branch2] | N15CCC(C(N)=O)c2ccccc21.Cc1ccc2oc6cc2c1.C56=O |
CC(C)(C)OC(=O)N1CCN(C2CCCC2O)CC1 | 1837601 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][C][C][C][C][Ring1][Branch1][O][C][C][Ring1][N] | N14CCN6CC1.C16CCCC1O.CC5(C)C.C34=O.O35 |
CCN(Cc1cccs1)C(=O)Nc1ccc(N2CCCC2=O)cc1 | 807030 | [C][C][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][N] | c17ccc9cc1.N19CCCC1=O.c18cccs1.N356.C34=O.CC5.C68.N47 |
CCc1cccc2sc(NC(=O)c3cc(C)n(C)n3)nc12 | 185133 | [C][C][C][=C][C][=C][C][S][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][N][Branch1][C][C][N][=Ring1][#Branch1][=N][C][Ring2][Ring1][Ring1][=Ring1][#C] | c17cccc2sc5nc12.c16cc(C)n(C)n1.C46=O.CC7.N45 |
CCC(C)NC(=O)c1ccc(-c2ccc(C)cc2)nc1 | 464484 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][=C][Ring1][=N] | c15ccc6nc1.c16ccc(C)cc1.CCC4C.C35=O.N34 |
CCn1cc(C(=O)NCCCN(C)c2ccccc2)cn1 | 1073957 | [C][C][N][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][Ring2][Ring1][Ring1] | n18cc7cn1.c16ccccc1.C4CC5.C37=O.N56C.CC8.N34 |
COc1ccc(CNC(=O)NC2CCCCC2)cc1NC(C)=O | 1075273 | [C][O][C][=C][C][=C][Branch1][S][C][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][P][N][C][Branch1][C][C][=O] | c16ccc%10cc18.C19CCCCC1.C34=O.C5(C)=O.CO6.C7%10.N37.N49.N58 |
Cc1cccc(C(=O)N2CCC(OCc3ccccc3C)CC2)n1 | 1417591 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][Branch1][N][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][#C][=N][Ring2][Ring1][#Branch1] | Cc1cccc7n1.N14CCC6CC1.c18ccccc1C.C47=O.O56.C58 |
CC(C)Oc1ccc(OC2CC2)c(C(=O)N(C)C)n1 | 1474992 | [C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][#Branch1][O][C][C][C][Ring1][Ring1][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][=N][Ring1][#C] | c15ccc7c8n1.CC4C.C16CC1.C38=O.N3(C)C.O45.O67 |
COC(=O)c1ccc(C(=O)N(CCO)Cc2ccccc2)cc1 | 1088600 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | c17ccc8cc1.c19ccccc1.C37=O.C48=O.N456.C5CO.CO3.C69 |
Cc1cscc1C(=O)N1CCN(Cc2nc3ccccc3[nH]2)CC1 | 1466298 | [C][C][=C][S][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][#C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][C][Ring1][S] | c17nc2ccccc2[nH]1.N14CCN5CC1.Cc1cscc16.C46=O.C57 |
Cc1ccc(NC(=O)c2cnn(-c3ccccc3C)c2C)nc1 | 773659 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Ring1][N][C][N][=C][Ring2][Ring1][=Branch1] | Cc1ccc5nc1.c16cnn7c1C.c17ccccc1C.C46=O.N45 |
Cc1nc(C2CCCN(C(=O)CC3CCCC3)C2)cc(=O)[nH]1 | 1239671 | [C][C][=N][C][Branch2][Ring1][#Branch1][C][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][Branch1][C][Ring1][=C][=C][C][=Branch1][C][=O][NH1][Ring2][Ring1][Branch1] | Cc1nc6cc(=O)[nH]1.C16CCCN4C1.C15CCCC1.C4(=O)C5 |
CCS(=O)(=O)NCC(=O)NC1CCC(c2ccccc2)CC1 | 1481353 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N] | C16CCC7CC1.c17ccccc1.CCS5(=O)=O.C4C3=O.N45.N36 |
CCc1noc(CC)c1CC(=O)N1CCN(c2ncccn2)CC1 | 1727992 | [C][C][C][=N][O][C][Branch1][Ring1][C][C][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N] | c15noc6c17.N13CCN4CC1.c14ncccn1.C7C3=O.CC5.C6C |
COc1ccc(CNC(=O)C2CCN(C(=O)N(C)C)CC2)cc1 | 17193 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][C][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Ring1][O][C][=C][Ring2][Ring1][Branch1] | c16ccc9cc1.C18CCN4CC1.C38=O.C45=O.N5(C)C.CO6.C79.N37 |
COCc1cc(C(=O)NC2CCCCC2Oc2ccccc2)no1 | 1746713 | [C][O][C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring2][Ring1][Branch1] | C17CCCCC15.c19cc8no1.c16ccccc1.C38=O.CO4.C49.N37.O56 |
CCOC(=O)CN(CC)C(=O)c1ccc(N(C)C)nc1 | 1640062 | [C][C][O][C][=Branch1][C][=O][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][N][=C][Ring1][=Branch2] | c18ccc7nc1.C2(=O)C5.N356.C38=O.N7(C)C.CC4.O24.C6C |
Cc1ccccc1NC(=O)c1cc2sccn2c1 | 1714545 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=C][S][C][=C][N][Ring1][Branch1][C][=Ring1][Branch2] | c15cc2sccn2c1.Cc1ccccc14.C35=O.N34 |
COCC(=O)N1CCC2(CC1)CC(=O)N(CCCc1ccccc1)C2 | 1420273 | [C][O][C][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Branch1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][P] | N13CCC2(CC1)CC(=O)N5C2.c16ccccc1.C4C3=O.C5CC6.CO4 |
COc1ccc(-c2nc3ccccc3n2CC(=O)NC2CC2)cc1 | 524049 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch1] | c18nc2ccccc2n17.c15ccc8cc1.C7C4=O.C16CC1.CO5.N46 |
CCC(CCO)NC(=O)NCc1ccc(C(=O)NC)cc1 | 1166486 | [C][C][C][Branch1][Ring2][C][C][O][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][N][C][C][=C][Ring1][#Branch2] | c18ccc7cc1.CCC5CCO.C23=O.C47=O.N25.N36.C68.N4C |
COC(=O)C(C)NC(=O)CCCc1ccc(C)cc1 | 1235354 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | c15ccc(C)cc1.C3(=O)CCC5.C2(=O)C4C.CO2.N34 |
CCN1CC(C(=O)N2CCC(Oc3cccc(Cl)c3)C2)CC1=O | 1348274 | [C][C][N][C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Ring1][=N][C][C][Ring2][Ring1][Ring2][=O] | N18CC7CC1=O.c16cccc(Cl)c1.N14CCC5C1.C47=O.CC8.O56 |
CC(C)OCCCNC(=O)c1cccc2c1ccn2C | 524108 | [C][C][Branch1][C][C][O][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][Ring1][Branch1][C] | c17cccc2c1ccn2C.C5CC6.CC4C.C37=O.O45.N36 |
Cc1noc(C)c1CC(=O)N1CCC2CCCCC2C1 | 164519 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][#Branch2] | N13CCC2CCCCC2C1.Cc1noc(C)c14.C4C3=O |
CCNC(=O)CNC(=O)c1ccc(C(C)(C)C)cc1 | 361434 | [C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2] | c16ccc7cc1.C2(=O)C5.C7(C)(C)C.C36=O.CC4.N24.N35 |
Cc1ccc(Cn2c(C)cn3c4c(=O)[nH]c(=O)n(C)c4nc23)cc1 | 227889 | [C][C][=C][C][=C][Branch2][Ring1][S][C][N][C][Branch1][C][C][=C][N][C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Branch1][C][C][C][=Ring1][=Branch2][N][=C][Ring1][S][Ring1][N][C][=C][Ring2][Ring1][#Branch1] | n15c(C)cn2c3c(=O)[nH]c(=O)n(C)c3nc12.Cc1ccc6cc1.C56 |
N#Cc1ccc(NCC(=O)NCc2ccccc2)nc1 | 406925 | [N][#C][C][=C][C][=C][Branch1][P][N][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring2][Ring1][C] | N#Cc1ccc6nc1.c17ccccc1.C4C3=O.N46.N35.C57 |
Cc1cccc(C)c1NC(=O)C(C)Sc1ncn[nH]1 | 1044939 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=N][C][=N][NH1][Ring1][Branch1] | Cc1cccc(C)c14.C2(=O)C3C.c15ncn[nH]1.N24.S35 |
COCCNC(=O)NC(C)c1ccc(-c2ccccc2)cc1 | 743900 | [C][O][C][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N] | c18ccc9cc1.c19ccccc1.C5C6.C34=O.C78C.CO5.N36.N47 |
CC1(C)C2CCC1(C(=O)Nc1ccccc1C(F)(F)F)C(=O)C2 | 1641648 | [C][C][Branch1][C][C][C][C][C][C][Ring1][=Branch1][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][C][Ring2][Ring1][Ring2] | CC1(C)C2CCC15C(=O)C2.c14ccccc16.C6(F)(F)F.C35=O.N34 |
Cc1c(C(=O)NCCCc2ccccc2)cnn1-c1ccncc1 | 1378425 | [C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][Ring1][P][C][=C][C][=N][C][=C][Ring1][=Branch1] | Cc1c5cnn17.c16ccccc1.c17ccncc1.C4CC6.C35=O.N34 |
CC(NC(=O)c1ccco1)C(=O)Nc1ccc(-n2cncn2)c(F)c1 | 767727 | [C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][Branch1][C][F][=C][Ring1][N] | c16ccc8c(F)c1.CC5C4=O.c17ccco1.n18cncn1.C37=O.N35.N46 |
Cc1ccc(OCCN(C)C(=O)Cn2ccc(=O)[nH]c2=O)cc1 | 263652 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][O][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][C][=C][Ring2][Ring1][=Branch1] | n17ccc(=O)[nH]c1=O.Cc1ccc5cc1.C3(=O)C7.C4C6.N36C.O45 |
COc1ccc(-c2nnc(C(C)Sc3nccn3C3CC3)o2)cc1 | 406905 | [C][O][C][=C][C][=C][Branch2][Ring1][N][C][=N][N][=C][Branch2][Ring1][C][C][Branch1][C][C][S][C][=N][C][=C][N][Ring1][Branch1][C][C][C][Ring1][Ring1][O][Ring1][S][C][=C][Ring2][Ring1][=Branch1] | c14ccc9cc1.c19nnc6o1.c18nccn17.C56C.C17CC1.CO4.S58 |
CC(=O)NCC(=O)N(Cc1ccc(C)s1)C(C)C | 1580104 | [C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][Branch1][N][C][C][=C][C][=C][Branch1][C][C][S][Ring1][=Branch1][C][Branch1][C][C][C] | c17ccc(C)s1.C4C3=O.CC2=O.N356.C6(C)C.N24.C57 |
COc1ccc(COC(=O)Cc2ccc(F)c(F)c2)cc1OC | 1293815 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring1][O][C] | c15ccc7cc16.c18ccc(F)c(F)c1.C3(=O)C8.CO5.C47.O34.O6C |
Cn1cc(CCNC(=O)Nc2nc3ccccc3s2)cn1 | 625309 | [C][N][C][=C][Branch2][Ring1][=Branch1][C][C][N][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=N][Ring2][Ring1][Ring2] | c17nc2ccccc2s1.Cn1cc8cn1.C8C6.C45=O.N46.N57 |
COc1cc2nc(C#N)n(C3CCCC3)c2cc1OC | 1107795 | [C][O][C][=C][C][N][=C][Branch1][Ring1][C][#N][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][=Ring1][N][C][=C][Ring1][S][O][C] | c14cc2nc(C#N)n6c2cc15.C16CCCC1.CO4.O5C |
CC(=O)c1cc(-c2ccccc2)[nH]c1NC(=O)c1ccccc1 | 83657 | [C][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][C][=Ring1][O][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15cc7[nH]c14.c17ccccc1.c16ccccc1.CC5=O.C36=O.N34 |
CC(Cc1ccc(O)cc1)NC(=O)NCC(C)(C)C(N)=O | 1575377 | [C][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][N][=O] | c16ccc(O)cc1.C5C(C)(C)C(N)=O.CC4C6.C23=O.N24.N35 |
COC(=O)CCCSc1nnnn1C1CCCC1 | 1815455 | [C][O][C][=Branch1][C][=O][C][C][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][C][C][C][Ring1][Branch1] | C2(=O)CCC3.c15nnnn14.C14CCCC1.CO2.S35 |
Cc1ccc(C(=O)N2CCN(C(=O)c3ccc(O)cc3)CC2)s1 | 1057431 | [C][C][=C][C][=C][Branch2][Ring1][=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][S][Ring2][Ring1][=Branch1] | N14CCN5CC1.c17ccc(O)cc1.Cc1ccc6s1.C46=O.C57=O |
O=C(NCc1cc(Br)cs1)NCC1CCCO1 | 577867 | [O][=C][Branch1][=N][N][C][C][=C][C][Branch1][C][Br][=C][S][Ring1][=Branch1][N][C][C][C][C][C][O][Ring1][Branch1] | c17cc(Br)cs1.C16CCCO1.O=C23.N24.C47.N35.C56 |
Cc1ccc(CN2C(=O)C3(OCCO3)c3cccc(Cl)c32)cc1 | 166177 | [C][C][=C][C][=C][Branch2][Ring1][=N][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][O][C][C][O][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Ring1][#C][C][=C][Ring2][Ring1][=Branch1] | C4N1C(=O)C2(OCCO2)c2cccc(Cl)c21.Cc1ccc4cc1 |
COCCN1CC(C(=O)Nc2nc(C3CC3)cs2)CC1=O | 1070814 | [C][O][C][C][N][C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=C][S][Ring1][Branch2][C][C][Ring1][S][=O] | N18CC7CC1=O.c16nc9cs1.C5C8.C47=O.C19CC1.CO5.N46 |
CC1CN(Cc2c(C3CCCC3)[nH]c3ncccc23)CC(C)O1 | 1030795 | [C][C][C][N][Branch2][Ring1][Branch2][C][C][=C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][NH1][C][=N][C][=C][C][=C][Ring1][=C][Ring1][=Branch1][C][C][Branch1][C][C][O][Ring2][Ring1][=Branch1] | c15c6[nH]c2ncccc12.CC1CN4CC(C)O1.C16CCCC1.C45 |
CN(Cc1ccccc1)C(=O)NCC(=O)N1CCc2sccc2C1 | 889218 | [C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2] | N15CCc2sccc2C1.c18ccccc1.C7C5=O.CN36.C34=O.C68.N47 |
O=C(CCSc1ccc2c(c1)OCCCO2)Nc1nccs1 | 1178778 | [O][=C][Branch2][Ring1][Branch1][C][C][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2][N][C][=N][C][=C][S][Ring1][Branch1] | c16ccc2c(c1)OCCCO2.O=C3CC4.c15nccs1.S46.N35 |
O=c1cccnn1CCCNS(=O)(=O)c1cc(F)ccc1F | 362891 | [O][=C][C][=C][C][=N][N][Ring1][=Branch1][C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F] | S3(=O)(=O)c1cc(F)ccc1F.O=c1cccnn14.C4CC2.N23 |
CCc1cc(N(C)CCC(=O)NC)n2nc(C)c(C)c2n1 | 1036742 | [C][C][C][C][=C][Branch1][=N][N][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][N][N][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][N][=Ring2][Ring1][Ring1] | c16cc5n2nc(C)c(C)c2n1.C4CC3=O.N45C.CC6.N3C |
Nc1cc(N2CCc3onc(-c4ccccc4)c3C2)ncn1 | 910278 | [N][C][=C][C][Branch2][Ring1][Branch2][N][C][C][C][O][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][Ring1][#C][=N][C][=N][Ring2][Ring1][Branch1] | N15CCc2onc6c2C1.Nc1cc5ncn1.c16ccccc1 |
O=C(Nc1ccccc1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1 | 117853 | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Branch1][P][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][Ring1][S] | c17ccc2c(c1)OCCO2.C16CC(=O)N7C1.c15ccccc1.O=C46.N45 |
C=CCOC(=O)c1ccc(OCC2CCCO2)cc1 | 818748 | [C][=C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][O][C][C][C][C][C][O][Ring1][Branch1][C][=C][Ring1][=N] | c17ccc6cc1.C18CCCO1.C=CC4.C37=O.O34.O56.C58 |
CN(C)c1nc(-c2ccccc2)nc2c1CCN(C(=O)CO)C2 | 978841 | [C][N][Branch1][C][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][Ring1][N][C][C][N][Branch1][#Branch1][C][=Branch1][C][=O][C][O][C][Ring1][#Branch2] | c14nc5nc2c1CCN3C2.c15ccccc1.C3(=O)CO.CN4C |
CCOC(=O)c1cnc(C(F)(F)F)cc1Cl | 989778 | [C][C][O][C][=Branch1][C][=O][C][=C][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Cl] | c14cnc5cc1Cl.C5(F)(F)F.C24=O.CC3.O23 |
O=C1C2Cc3ccccc3CN2CN1C1CCCCC1 | 520176 | [O][=C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Ring1][#Branch2][C][N][Ring1][=N][C][C][C][C][C][C][Ring1][=Branch1] | O=C1C2Cc3ccccc3CN2CN14.C14CCCCC1 |
CCCCn1c(N)c(N(C)C(=O)Cc2ccccc2C)c(=O)[nH]c1=O | 362396 | [C][C][C][C][N][C][Branch1][C][N][=C][Branch2][Ring1][Ring1][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][NH1][C][Ring2][Ring1][Ring2][=O] | n15c(N)c4c(=O)[nH]c1=O.c16ccccc1C.CCCC5.C3(=O)C6.N34C |
CCC1(CO)CCCN(c2ccc(Cn3nc(C)cc3C)cn2)C1 | 1917366 | [C][C][C][Branch1][Ring1][C][O][C][C][C][N][Branch2][Ring1][#Branch1][C][=C][C][=C][Branch1][=N][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][C][=N][Ring1][=C][C][Ring2][Ring1][=Branch1] | C167CCCN4C1.c14ccc8cn1.n15nc(C)cc1C.CC6.C7O.C58 |
CCc1ccc(C(=O)N2CCC(OCc3cccnc3)C2)o1 | 1076584 | [C][C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][Branch1][O][O][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][=N][O][Ring2][Ring1][Ring2] | c18ccc7o1.N14CCC6C1.c19cccnc1.C47=O.CC8.O56.C59 |
CCN(CC)S(=O)(=O)c1ccc2c(c1)CC(C)N2 | 311598 | [C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][Branch1][C][C][N][Ring1][#Branch1] | S5(=O)(=O)c1ccc2c(c1)CC(C)N2.N345.CC3.C4C |
CC(C)N(CCO)C(=O)Nc1ccc(-c2ncn(C)n2)cc1 | 1756292 | [C][C][Branch1][C][C][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][O][C][N][=C][N][Branch1][C][C][N][=Ring1][=Branch1][C][=C][Ring1][N] | c17ccc8cc1.c18ncn(C)n1.CC5C.N356.C6CO.C34=O.N47 |
CCCCNS(=O)(=O)c1cc(C)c2[nH]c(=O)cc(C)c2c1 | 206568 | [C][C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][NH1][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][Ring1][Branch2][=C][Ring1][=N] | S4(=O)(=O)c1cc(C)c2[nH]c(=O)cc(C)c2c1.CCCC3.N34 |
CCC(CC(=O)Nc1ncc(C(N)=O)cc1Cl)C(C)C | 1018692 | [C][C][C][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][Cl][C][Branch1][C][C][C] | CCC(CC2=O)C(C)C.c13ncc4cc1Cl.C4(N)=O.N23 |
N#Cc1cccc(NC(=O)N2CC(O)CC2C2CCCCC2)c1 | 996765 | [N][#C][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Branch1] | N#Cc1cccc5c1.N14CC(O)CC16.C16CCCCC1.C34=O.N35 |
COc1cccc(OC)c1-c1nc2ncc(N)cc2o1 | 1066121 | [C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=N][C][=N][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][O][Ring1][#Branch2] | c15nc2ncc(N)cc2o1.c13cccc4c15.CO3.O4C |
CCS(=O)(=O)Nc1c(NC)c2ccccc2oc1=O | 141854 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][Branch1][Ring1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][N][=O] | c14c5c2ccccc2oc1=O.CCS3(=O)=O.N34.N5C |
CCCNC(=O)c1cc(NC(=O)C2CC2)n(-c2ccccc2)n1 | 539563 | [C][C][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][P] | c17cc6n9n1.c19ccccc1.CCC5.C37=O.C48=O.C18CC1.N35.N46 |
O=C(Cc1cccs1)Nc1ccccc1NC(=O)Cn1cnnn1 | 992712 | [O][=C][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=N][N][=N][Ring1][Branch1] | c14ccccc15.c17cccs1.n16cnnn1.O=C2C7.C3(=O)C6.N24.N35 |
CCCC1CN(C(=O)c2ccc(Br)cc2C)CCO1 | 1331554 | [C][C][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][C][C][O][Ring1][S] | c14ccc(Br)cc1C.C15CN3CCO1.CCC5.C34=O |
Cc1nc2c(-c3ccccc3)c(C)nn2c(N2CCOCC2)c1C | 1025140 | [C][C][=N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=N][N][Ring1][N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1][C] | Cc1nc2c5c(C)nn2c4c1C.c15ccccc1.N14CCOCC1 |
COc1ccc(C2(C(=O)N3CC(c4ccccn4)C3)CC2)cc1 | 1006350 | [C][O][C][=C][C][=C][Branch2][Ring1][=N][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][#Branch2][C][C][Ring1][#C][C][=C][Ring2][Ring1][Branch1] | c16ccc9cc1.c18ccccn1.N15CC8C1.C179CC1.C57=O.CO6 |
NC(=O)C1(CNC(=O)Nc2cccc(Cl)c2)CCOCC1 | 626147 | [N][C][=Branch1][C][=O][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][O][C][C][Ring2][Ring1][C] | C178CCOCC1.c16cccc(Cl)c1.NC7=O.C34=O.C58.N35.N46 |
O=C(Nc1nccs1)N1CCCCCC1c1ccncc1 | 614348 | [O][=C][Branch1][=Branch2][N][C][=N][C][=C][S][Ring1][Branch1][N][C][C][C][C][C][C][Ring1][#Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1] | N13CCCCCC15.c15ccncc1.c14nccs1.O=C23.N24 |
COc1cccc(NCc2nn(Cc3cccc(Cl)c3)c(=O)[nH]2)c1 | 833744 | [C][O][C][=C][C][=C][C][Branch2][Ring1][O][N][C][C][=N][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=Branch1][C][=O][NH1][Ring1][=C][=C][Ring2][Ring1][=Branch1] | c14cccc6c1.c18nn7c(=O)[nH]1.c19cccc(Cl)c1.CO4.N56.C58.C79 |
Cc1ccnc2nc(C(=O)NC3CCCc4ccccc43)nn12 | 74064 | [C][C][=C][C][=N][C][=N][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=N][N][Ring2][Ring1][=Branch1][Ring2][Ring1][C] | N5C1CCCc2ccccc21.Cc1ccnc2nc6nn12.C56=O |
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