SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CCn1nccc1C(=O)Nc1nnc(C2CCCCC2)o1 | 257167 | [C][C][N][N][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][O][Ring1][O] | n16nccc15.c14nnc7o1.C17CCCCC1.C35=O.CC6.N34 |
CN(Cc1ccccc1F)C(=O)CNC(=O)c1ccccc1 | 120556 | [C][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c17ccccc1F.c16ccccc1.C2(=O)C5.CN24.C36=O.C47.N35 |
COc1ccc(C(C)=O)c(OC(=O)C(C)Oc2ccccc2)c1 | 145976 | [C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Branch1] | c15ccc8c6c1.c17ccccc1.C3(=O)C4C.C8(C)=O.CO5.O36.O47 |
Cc1cccc(=O)n1CCC(=O)N1CCCC(c2ccn[nH]2)C1 | 911408 | [C][C][=C][C][=C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][Branch2][C][=C][C][=N][NH1][Ring1][Branch1][C][Ring1][O] | Cc1cccc(=O)n14.N13CCCC5C1.C4CC3=O.c15ccn[nH]1 |
CN(C)C(=O)N1CCN(S(=O)(=O)c2cn[nH]c2)CC1 | 1639467 | [C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][NH1][C][=Ring1][Branch1][C][C][Ring1][=C] | S5(=O)(=O)c1cn[nH]c1.N14CCN5CC1.CN3C.C34=O |
Cc1cc(NC(=O)NCC(O)COCC2CC2)no1 | 802235 | [C][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][O][C][C][C][C][Ring1][Ring1][=N][O][Ring2][Ring1][C] | Cc1cc8no1.C7C(O)C5.C34=O.C19CC1.N38.N47.O56.C69 |
O=C(c1ccc(F)cc1Cl)N1CCc2sccc2C1 | 1609549 | [O][=C][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl][N][C][C][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2] | N13CCc2sccc2C1.c14ccc(F)cc1Cl.O=C34 |
Cc1oc2ncn(CC(=O)NCCc3ccccc3)c(=O)c2c1C | 1635954 | [C][C][O][C][N][=C][N][Branch1][P][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Ring2][Ring1][Ring1][C][=Ring2][Ring1][=Branch1][C] | Cc1oc2ncn6c(=O)c2c1C.c17ccccc1.C6C4=O.C5C7.N45 |
Cc1nc(CSc2nnc(COc3ccccc3)n2N)oc1C | 1760408 | [C][C][N][=C][Branch2][Ring1][#Branch1][C][S][C][=N][N][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=N][N][O][C][=Ring2][Ring1][Branch1][C] | Cc1nc7oc1C.c19nnc8n1N.c15ccccc1.C67.S69.C48.O45 |
O=C(NCC1CCCCO1)c1cc2ccccc2[nH]1 | 577254 | [O][=C][Branch1][O][N][C][C][C][C][C][C][O][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2] | c15cc2ccccc2[nH]1.C16CCCCO1.O=C35.N34.C46 |
CC(=O)Nc1ccc(CNc2ccc(-n3ccnn3)cc2)cc1 | 1370912 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=N][Ring1][Branch1][C][=C][Ring1][O][C][=C][Ring2][Ring1][Ring1] | c16ccc8cc1.c17ccc9cc1.n19ccnn1.CC4=O.N46.C58.N57 |
Cc1c(C(=O)NCc2cccs2)oc2c1-c1[nH]ncc1CC2 | 338889 | [C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1][O][C][=C][Ring1][=C][C][NH1][N][=C][C][=Ring1][Branch1][C][C][Ring1][=Branch2] | Cc1c5oc2c1-c1[nH]ncc1CC2.c16cccs1.C35=O.N34.C46 |
Cc1n[nH]c(CC2OCC3CN(C(=O)c4ccncc4)CCC32)n1 | 1929339 | [C][C][=N][NH1][C][Branch2][Ring1][=N][C][C][O][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][C][Ring1][=C][Ring1][P][=N][Ring2][Ring1][#Branch1] | C17OCC2CN5CCC21.Cc1n[nH]c8n1.c16ccncc1.C56=O.C78 |
CCc1ccccc1N1CC(C(=O)N2CCC(O)CC2)CC1=O | 1046536 | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][C][Ring1][=C][=O] | c15ccccc16.N16CC4CC1=O.N13CCC(O)CC1.C34=O.CC5 |
Cc1cccc(NS(=O)(=O)c2cccc(C#N)c2)c1 | 149464 | [C][C][=C][C][=C][C][Branch2][Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][=C][Ring2][Ring1][C] | S3(=O)(=O)c1cccc(C#N)c1.Cc1cccc4c1.N34 |
COC(=O)CN(Cc1csc(C(C)(C)C)n1)C(C)C | 1662509 | [C][O][C][=Branch1][C][=O][C][N][Branch2][Ring1][Ring1][C][C][=C][S][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][Ring1][=Branch2][C][Branch1][C][C][C] | c16csc7n1.C2(=O)C3.C7(C)(C)C.N345.C5(C)C.CO2.C46 |
O=C(CCC(=O)c1ccc(F)c(F)c1)Nc1cn[nH]c1 | 1295590 | [O][=C][Branch2][Ring1][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][N][C][C][=N][NH1][C][=Ring1][Branch1] | c14ccc(F)c(F)c1.O=C2CCC4=O.c13cn[nH]c1.N23 |
Cc1csc(NC(=O)C2CC(=O)N(c3ccccc3Cl)C2)n1 | 1607632 | [C][C][=C][S][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Ring1][=N][=N][Ring2][Ring1][Branch1] | C16CC(=O)N7C1.c17ccccc1Cl.Cc1csc5n1.C46=O.N45 |
COc1ccc(N)cc1N1CCN(C)S1(=O)=O | 1248950 | [C][O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][N][C][C][N][Branch1][C][C][S][Ring1][=Branch1][=Branch1][C][=O][=O] | c12ccc(N)cc13.N13CCN(C)S1(=O)=O.CO2 |
CCOc1cc(C#N)ccc1OCc1ccc(C(=O)OC)cc1 | 125537 | [C][C][O][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][O][C][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][=C][Ring1][#Branch2] | c15cc(C#N)ccc16.c18ccc7cc1.C27=O.CC3.O35.O46.C48.O2C |
Cc1cccc(OC(C)C(=O)Nc2cc(N)ccc2C)c1 | 311367 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2] | c16cc(N)ccc1C.Cc1cccc5c1.C4(C)C3=O.O45.N36 |
CC(=O)Nc1cccc(NC(=O)CNC(=O)c2ccco2)c1 | 228078 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][=C][Ring2][Ring1][C] | c17cccc8c1.c19ccco1.C4(=O)C6.CC3=O.C59=O.N37.N48.N56 |
CN(Cc1cnn(C)c1)C(=O)NCc1ccccc1 | 378801 | [C][N][Branch1][N][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16cnn(C)c1.c17ccccc1.CN24.C23=O.C46.N35.C57 |
O=C(Nc1ccc2c(c1)C(=O)NCC2)c1cc(Cl)c2c(c1)OCO2 | 956464 | [O][=C][Branch2][Ring1][Branch1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Ring1][Branch2][C][=C][C][Branch1][C][Cl][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][O][Ring1][=Branch1] | c14ccc2c(c1)C(=O)NCC2.c15cc(Cl)c2c(c1)OCO2.O=C35.N34 |
COc1cccc(CC(=O)N2CCN(CC(=O)N(C)C)CC2)c1 | 632671 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][C][=Branch1][C][=O][N][C][C][N][Branch1][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Ring1][N][=C][Ring2][Ring1][Branch1] | c15cccc7c1.N13CCN6CC1.C7C3=O.C6C4=O.N4(C)C.CO5 |
O=C(c1cccnc1)N1CCN(c2cc(-c3ccccc3)ncn2)CC1 | 965360 | [O][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][N][Branch2][Ring1][Ring1][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=N][Ring1][N][C][C][Ring2][Ring1][C] | N14CCN5CC1.c15cc7ncn1.c16cccnc1.c17ccccc1.O=C46 |
O=C(Nc1cc(C(F)(F)F)c[nH]c1=O)C1Cc2ccccc2S1 | 1878971 | [O][=C][Branch2][Ring1][Branch1][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][NH1][C][Ring1][#Branch2][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2] | C15Cc2ccccc2S1.c14cc6c[nH]c1=O.C6(F)(F)F.O=C35.N34 |
CCCCNC(=O)NC1CCSc2ccc(F)cc21 | 681883 | [C][C][C][C][N][C][=Branch1][C][=O][N][C][C][C][S][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][O] | N4C1CCSc2ccc(F)cc21.CCCC5.C34=O.N35 |
CC1CCCC1OCC(O)CN1CCN(c2ccc(F)cc2)CC1 | 229694 | [C][C][C][C][C][C][Ring1][Branch1][O][C][C][Branch1][C][O][C][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=N] | N15CCN6CC1.c16ccc(F)cc1.CC1CCCC14.C3C(O)C5.O34 |
Cc1ncc(CN2CC3OCCN(C)C3C2)n1-c1ccccc1 | 1446339 | [C][C][=N][C][=C][Branch2][Ring1][C][C][N][C][C][O][C][C][N][Branch1][C][C][C][Ring1][#Branch1][C][Ring1][#Branch2][N][Ring1][S][C][=C][C][=C][C][=C][Ring1][=Branch1] | N14CC2OCCN(C)C2C1.Cc1ncc5n16.c16ccccc1.C45 |
Cc1nn(C)c2cnn(CCNC(=O)c3ccc(F)cc3)c12 | 781542 | [C][C][=N][N][Branch1][C][C][C][C][=N][N][Branch2][Ring1][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring2][Ring1][Branch1][=Ring1][P] | Cc1nn(C)c2cnn7c12.c16ccc(F)cc1.C7C5.C46=O.N45 |
Cc1cccc(-c2nc(C)nc(N3CCCC3)c2N)c1 | 1520127 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][=N][C][Branch1][C][C][=N][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=C][Ring1][N][N][=C][Ring2][Ring1][Ring1] | c15nc(C)nc4c1N.Cc1cccc5c1.N14CCCC1 |
CC(C)Nc1cccc(CNC(=O)c2ccnc(N(C)C)c2)c1 | 1311689 | [C][C][Branch1][C][C][N][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][Ring1][=Branch2][=C][Ring2][Ring1][Ring1] | c17cccc9c1.c18ccnc6c1.CC4C.C38=O.N6(C)C.N47.C59.N35 |
Cc1noc(C)c1C(C)C(=O)N1CCCN(c2nccs2)CC1 | 886038 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][C][Ring1][N] | N13CCCN4CC1.Cc1noc(C)c15.C5(C)C3=O.c14nccs1 |
Cc1cnc(C(=O)OCc2cc(Cl)c3c(c2)OCO3)cn1 | 1803123 | [C][C][=C][N][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][O][C][C][=C][C][Branch1][C][Cl][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][O][Ring1][=Branch1][C][=N][Ring2][Ring1][Ring2] | c17cc(Cl)c2c(c1)OCO2.Cc1cnc6cn1.C46=O.O45.C57 |
CCN1CCN(C(=O)c2onc(-c3ccccn3)c2N)CC1 | 1138980 | [C][C][N][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][O][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Ring1][O][N][C][C][Ring2][Ring1][Ring2] | N15CCN4CC1.c16onc7c1N.c17ccccn1.C46=O.CC5 |
O=C(NCCSc1ccccc1)C1CCOCC1 | 1215041 | [O][=C][Branch1][=N][N][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][O][C][C][Ring1][=Branch1] | c16ccccc1.C15CCOCC1.O=C25.C3C4.N23.S46 |
O=C(c1cccnc1)N(Cc1cccs1)CC1CCCO1 | 900278 | [O][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][C][C][C][C][O][Ring1][Branch1] | c15cccnc1.c17cccs1.C16CCCO1.O=C25.N234.C37.C46 |
Cc1ccc2ncc(C(=O)Nc3nc(-c4cccnc4)cs3)n2c1 | 1386637 | [C][C][C][=C][C][=N][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][S][Ring1][O][N][Ring2][Ring1][Ring1][C][=Ring2][Ring1][#Branch1] | Cc1ccc2ncc7n2c1.c16nc8cs1.c18cccnc1.C57=O.N56 |
CCOC(=O)COC(=O)c1cccc(-c2ccoc2)c1 | 1910940 | [C][C][O][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][=C][Ring1][O] | c17cccc8c1.c18ccoc1.C3(=O)C6.C47=O.CC5.O35.O46 |
O=C(c1ccc2c(c1)COC2)N(Cc1ccccc1)c1ccccn1 | 857445 | [O][=C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][Ring1][=Branch1][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1] | c16ccc2c(c1)COC2.c17ccccc1.c15ccccn1.O=C36.N345.C47 |
O=C(CC1CCCO1)N1CCc2sccc2C1c1ccccc1 | 623016 | [O][=C][Branch1][=Branch2][C][C][C][C][C][O][Ring1][Branch1][N][C][C][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | N13CCc2sccc2C1c1ccccc1.C14CCCO1.O=C3C4 |
CNC(=O)c1cccc(NC(=O)CN2CCOCC2)c1 | 1802002 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][C][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][S] | c17cccc6c1.N15CCOCC1.C4(=O)C5.C37=O.CN3.N46 |
CCc1noc(C)c1C(=O)Oc1cccc2[nH]ncc12 | 699090 | [C][C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][NH1][N][=C][C][Ring1][=Branch2][=Ring1][Branch1] | c14cccc2[nH]ncc12.c16noc(C)c15.C35=O.CC6.O34 |
OCCOc1ccccc1OCc1ccc(F)cc1Cl | 1190290 | [O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl] | c16ccc(F)cc1Cl.c14ccccc15.OCC2.O24.O35.C36 |
CN(C)C(=O)Cn1cccc2cc(-c3ccc(F)cc3)nc1-2 | 227096 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=C][Ring1][S][Ring1][N] | n15cccc2cc6nc1-2.c16ccc(F)cc1.C4(=O)C5.CN4C |
CNC(=O)c1ccc(S(=O)(=O)NC(C)c2cccnc2)cc1 | 290947 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | c16ccc(S5(=O)=O)cc1.c17cccnc1.C36=O.C47C.CN3.N45 |
C=CCN(CCO)S(=O)(=O)c1ccc2c(c1)CCC2 | 1364079 | [C][=C][C][N][Branch1][Ring2][C][C][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1] | S5(=O)(=O)c1ccc2c(c1)CCC2.C=CC3.N345.C4CO |
CN(c1ccccc1C(=O)N1CCOCC1)S(C)(=O)=O | 1588615 | [C][N][Branch2][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O] | c14ccccc15.N12CCOCC1.S3(C)(=O)=O.CN34.C25=O |
Cc1ccc(C(=O)Nc2ccnn2CC(C)C)s1 | 517316 | [C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=N][N][Ring1][Branch1][C][C][Branch1][C][C][C][S][Ring1][P] | Cc1ccc5s1.c14ccnn16.C6C(C)C.C35=O.N34 |
Cc1csc(C(C#N)C(=O)c2cc(Cl)c3c(c2)OCCO3)n1 | 558174 | [C][C][=C][S][C][Branch2][Ring1][=N][C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][C][O][Ring1][#Branch1][=N][Ring2][Ring1][Branch1] | c14cc(Cl)c2c(c1)OCCO2.Cc1csc5n1.C5(C#N)C4=O |
O=C(CCn1c(=O)oc2ccccc21)NCCc1cccc(F)c1 | 298033 | [O][=C][Branch2][Ring1][Ring1][C][C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][N][C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | n15c(=O)oc2ccccc21.c16cccc(F)c1.O=C3CC5.C4C6.N34 |
O=C(CCOc1ccccc1)Nc1ccc(C(=O)NC2CC2)cc1 | 1667436 | [O][=C][Branch1][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][Ring1][N] | c17ccc9cc1.c16ccccc1.O=C3CC5.C49=O.C18CC1.O56.N37.N48 |
O=C(Nc1nc2cc(Br)cnc2s1)c1ccccc1 | 454337 | [O][=C][Branch2][Ring1][C][N][C][=N][C][=C][C][Branch1][C][Br][=C][N][=C][Ring1][#Branch1][S][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14nc2cc(Br)cnc2s1.c15ccccc1.O=C35.N34 |
CCOC(=O)C1N=C(COC(C)=O)C(CC)=C1C | 512237 | [C][C][O][C][=Branch1][C][=O][C][N][=C][Branch1][Branch2][C][O][C][Branch1][C][C][=O][C][Branch1][Ring1][C][C][=C][Ring1][N][C] | C16N=C(C5)C(CC)=C1C.C26=O.C3(C)=O.CC4.O24.O35 |
Cc1cccc(CN2CC(c3nc(-c4cnccn4)no3)C2)c1 | 697437 | [C][C][=C][C][=C][C][Branch2][Ring1][N][C][N][C][C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][=N][O][Ring1][O][C][Ring1][#C][=C][Ring2][Ring1][=Branch1] | Cc1cccc6c1.c18nc7no1.c17cnccn1.N15CC8C1.C56 |
COCCOc1cc(C)ccc1NC(=O)C(C)c1ccsc1 | 1180357 | [C][O][C][C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][=C][S][C][=Ring1][Branch1] | c15cc(C)ccc16.C2(=O)C7C.c17ccsc1.C3C4.CO3.O45.N26 |
Cc1ccccc1CC1CN(CCCO)c2ccc(O)cc2O1 | 846578 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][N][Branch1][Branch1][C][C][C][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][Ring1][#C] | C14CN3c2ccc(O)cc2O1.Cc1ccccc15.C3CCO.C45 |
Cc1cnn(CCn2cc(-c3c[nH]nc3C3CCCCC3)nn2)c1 | 1409802 | [C][C][C][=N][N][Branch2][Ring1][O][C][C][N][C][=C][Branch1][S][C][=C][NH1][N][=C][Ring1][Branch1][C][C][C][C][C][C][Ring1][=Branch1][N][=N][Ring1][S][C][=Ring2][Ring1][#Branch1] | Cc1cnn4c1.n15cc7nn1.c17c[nH]nc16.C16CCCCC1.C4C5 |
Nc1cc2c(nn1)CCN(C(=O)Cc1c(F)cccc1Cl)C2 | 1016947 | [N][C][=C][C][=C][Branch1][Branch1][N][=N][Ring1][=Branch1][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][C][Ring2][Ring1][Ring1] | Nc1cc2c(nn1)CCN3C2.c14c(F)cccc1Cl.C3(=O)C4 |
CN(C)S(=O)(=O)c1cccc(CS(=O)(=O)c2nccs2)c1 | 922687 | [C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][S][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][C][=C][S][Ring1][Branch1][=C][Ring1][#C] | S3(=O)(=O)c1cccc4c1.C4S(=O)(=O)c1nccs1.CN3C |
Cc1ccccc1Cc1nnc(NC(=O)N(C)Cc2ccco2)s1 | 431156 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=N][N][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][O][Ring1][Branch1][S][Ring1][S] | Cc1ccccc19.c17nnc6s1.c18ccco1.C34=O.N45C.C79.N36.C58 |
Cc1nc2ncnn2c(C)c1CCC(=O)NC(C)c1ccccc1 | 101715 | [C][C][=N][C][=N][C][=N][N][Ring1][Branch1][C][Branch1][C][C][=C][Ring1][#Branch2][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1nc2ncnn2c(C)c15.c16ccccc1.C5CC3=O.C46C.N34 |
COc1ccc(SC(C)C(=O)Nc2ccc3c(c2)COC3)cc1 | 1408349 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][S][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1] | c17ccc2c(c1)COC2.c15ccc8cc1.C6(C)C4=O.CO5.S68.N47 |
CC(O)(CNC(=O)CNC(=O)c1ccccc1)c1ccc(F)cc1 | 1320144 | [C][C][Branch1][C][O][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c17ccc(F)cc1.c16ccccc1.CC7(O)C4.C2(=O)C5.C36=O.N24.N35 |
CCc1cc(C(O)C2CCCCC2)cc2c1NC(=O)C2 | 799411 | [C][C][C][=C][C][Branch1][=N][C][Branch1][C][O][C][C][C][C][C][C][Ring1][=Branch1][=C][C][=C][Ring1][=C][N][C][=Branch1][C][=O][C][Ring1][=Branch1] | c14cc5cc2c1NC(=O)C2.C13CCCCC1.C35O.CC4 |
Cn1cnnc1S(=O)(=O)Cc1ccc(F)cc1Cl | 602302 | [C][N][C][=N][N][=C][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl] | Cn1cnnc1S(=O)(=O)C2.c12ccc(F)cc1Cl |
O=C(CCn1cncn1)N1CCC(c2nc3ccccc3s2)CC1 | 1625414 | [O][=C][Branch1][#Branch2][C][C][N][C][=N][C][=N][Ring1][Branch1][N][C][C][C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][C][Ring1][#C] | c16nc2ccccc2s1.N14CCC6CC1.O=C4CC5.n15cncn1 |
CC1CN(c2ncnc3[nH]ccc23)CCN1CC(O)c1ccccc1 | 949231 | [C][C][C][N][Branch1][=C][C][=N][C][=N][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][C][N][Ring1][#C][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15ncnc2[nH]ccc12.CC1CN5CCN14.c16ccccc1.C4C6O |
COc1cc(-c2noc(CCn3c(=O)oc4ccccc43)n2)ccn1 | 1050681 | [C][O][C][=C][C][Branch2][Ring1][=N][C][=N][O][C][Branch2][Ring1][Ring1][C][C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=N][Ring1][P][=C][C][=N][Ring2][Ring1][#Branch1] | n16c(=O)oc2ccccc21.c15cc8ccn1.c18noc7n1.C7C6.CO5 |
CC(=O)c1cnc(N(C)Cc2ccncc2C)nc1C | 1401950 | [C][C][=Branch1][C][=O][C][=C][N][=C][Branch1][#C][N][Branch1][C][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][N][=C][Ring1][S][C] | c15cnc4nc1C.c16ccncc1C.CC5=O.N34C.C36 |
O=C(c1cc2c(cc1Cl)OCO2)N1CCOCC1 | 1318422 | [O][=C][Branch1][P][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][O][C][O][Ring1][Branch2][N][C][C][O][C][C][Ring1][=Branch1] | c14cc2c(cc1Cl)OCO2.N13CCOCC1.O=C34 |
COC(=O)Nc1cn2cc(C(=O)c3cccs3)ccc2n1 | 1590088 | [C][O][C][=Branch1][C][=O][N][C][=C][N][C][=C][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][Ring1][=N][=N][Ring1][S] | c16cn2cc8ccc2n1.c17cccs1.C45=O.C78=O.CO4.N56 |
CCOc1ccc(NC(=O)c2sc(CC)nc2C)c(C(N)=O)c1 | 1079761 | [C][C][O][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][S][C][Branch1][Ring1][C][C][=N][C][=Ring1][#Branch1][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring2][Ring1][Ring2] | c15ccc6c8c1.c17sc9nc1C.C37=O.C8(N)=O.CC4.O45.N36.C9C |
NC(=O)CCN(Cc1ccccc1)C(=O)c1ccc2cc[nH]c2c1 | 1161288 | [N][C][=Branch1][C][=O][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2] | c16ccc2cc[nH]c2c1.c17ccccc1.NC(=O)CC4.N345.C36=O.C57 |
c1csc(COCC2CC3OCCN(CC4CC4)C3C2)c1 | 1496553 | [C][=C][S][C][Branch2][Ring1][=Branch2][C][O][C][C][C][C][O][C][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][Ring1][#Branch2][C][Ring1][=N][=C][Ring2][Ring1][Branch1] | C19CC2OCCN7C2C1.c1csc8c1.C1%10CC1.C58.O56.C69.C7%10 |
CN(C(=O)Cn1nnc(-c2ccsc2)n1)c1ccccc1 | 1778867 | [C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][N][N][=N][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][=N][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | n15nnc6n1.c14ccccc1.c16ccsc1.C3(=O)C5.CN34 |
Cc1nonc1NC(=O)c1cc2c(C(C)C)nn(C)c2s1 | 1074354 | [C][C][=N][O][N][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch2][S][Ring1][N] | c15cc2c6nn(C)c2s1.Cc1nonc14.C35=O.C6(C)C.N34 |
COc1ccc(C(=O)COC(=O)c2ccc(N)cc2)cc1 | 29936 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring1] | c15ccc6cc1.c17ccc(N)cc1.C6(=O)C4.C37=O.CO5.O34 |
O=c1c2nccnc2ncn1CC1CCc2ccccc2O1 | 1632305 | [O][=C][C][=N][C][=C][N][=C][Ring1][=Branch1][N][=C][N][Ring1][#Branch2][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2] | O=c1c2nccnc2ncn13.C14CCc2ccccc2O1.C34 |
Cn1ccc(C(=O)NCc2cccc(Cn3ccnc3)c2)cc1=O | 1626189 | [C][N][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][=C][Ring1][N][=C][C][Ring2][Ring1][=Branch1][=O] | Cn1ccc6cc1=O.c18cccc9c1.n17ccnc1.C46=O.N45.C58.C79 |
O=C(NCc1ccccc1F)N1CCN(Cc2ccsc2)CC1 | 264743 | [O][=C][Branch1][N][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][C][N][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][C][C][Ring1][N] | c17ccccc1F.N14CCN6CC1.c18ccsc1.O=C34.N35.C57.C68 |
Cc1ccc(N2CCCS2(=O)=O)c(Br)c1 | 307396 | [C][C][=C][C][=C][Branch1][N][N][C][C][C][S][Ring1][Branch1][=Branch1][C][=O][=O][C][Branch1][C][Br][=C][Ring1][=C] | Cc1ccc3c(Br)c1.N13CCCS1(=O)=O |
Cc1cc(C)n(CC(C)CNC(=O)c2cc(C)n(C(C)C)c2C)n1 | 651705 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][=C][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=Ring1][=Branch2][C][N][=Ring2][Ring1][#Branch1] | c15cc(C)n7c1C.Cc1cc(C)n6n1.C6C(C)C4.C35=O.C7(C)C.N34 |
CN1C(=O)COc2ccc(NC(=O)COc3ccccc3)cc21 | 225050 | [C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][P][Ring2][Ring1][=Branch1] | CN1C(=O)COc2ccc7cc21.c16ccccc1.C4(=O)C5.N47.O56 |
COC(=O)C1CCN(C(=O)Cc2coc3cc(OC)ccc23)CC1 | 590707 | [C][O][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][C][=C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][O][Ring1][Branch2][C][C][Ring2][Ring1][Ring2] | c18coc2cc6ccc12.C17CCN5CC1.C5(=O)C8.C47=O.CO4.O6C |
Cn1cccc(C(=O)NCC#CCOc2ccccc2C(N)=O)c1=O | 1400267 | [C][N][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][#C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=O][C][Ring2][Ring1][#Branch1][=O] | Cn1cccc7c1=O.c15ccccc18.C6C#CC4.C37=O.C8(N)=O.N36.O45 |
CN(CCNC(=O)c1cccnc1)S(C)(=O)=O | 918470 | [C][N][Branch1][S][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O] | c16cccnc1.S5(C)(=O)=O.CN35.C3C4.C26=O.N24 |
COc1ccccc1CNC(=O)COC(=O)c1ccncc1 | 1591150 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1] | c15ccccc18.c17ccncc1.C3(=O)C4.C27=O.CO5.C68.N36.O24 |
Cc1nc(CNc2cccc(OCC(F)(F)F)c2)cs1 | 1719970 | [C][C][=N][C][Branch2][Ring1][#Branch1][C][N][C][=C][C][=C][C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][N][=C][S][Ring2][Ring1][Ring1] | c16cccc4c1.Cc1nc7cs1.C3C(F)(F)F.C57.N56.O34 |
CCn1nc(C(=O)NCCCC2CCCC2)c2ccccc2c1=O | 244867 | [C][C][N][N][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch1][=O] | n16nc5c2ccccc2c1=O.C17CCCC1.C4CC7.C35=O.CC6.N34 |
Cc1cc(NC(=O)c2ncoc2C)c2ncccc2c1 | 1411963 | [C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][N][=C][O][C][=Ring1][Branch1][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1] | Cc1cc4c2ncccc2c1.c15ncoc1C.C35=O.N34 |
COc1cn(-c2ccccc2)nc1C(=O)NCC(O)c1ccccc1 | 733434 | [C][O][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14cn8nc16.c18ccccc1.c17ccccc1.C5C7O.C36=O.CO4.N35 |
CC(=O)N1C=Cc2ccccc2C1CC(=O)N1CCCC(C(N)=O)C1 | 731884 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][=Branch2] | N13C=Cc2ccccc2C1CC4=O.N14CCCC5C1.CC3=O.C5(N)=O |
Cc1ccc(NC(=O)N(C)Cc2cccc(C#N)c2)c(F)c1 | 583014 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][Branch1][C][F][=C][Ring2][Ring1][Branch1] | Cc1ccc6c(F)c1.c17cccc(C#N)c1.C34=O.N45C.N36.C57 |
O=C(Nc1c(F)cccc1F)c1cccc(-n2cnnn2)c1 | 783411 | [O][=C][Branch1][=C][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][=C][C][=C][C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][=C][Ring1][O] | c14c(F)cccc1F.c15cccc6c1.n16cnnn1.O=C35.N34 |
CCc1cc(N2CCNC(=O)C2)nc(-c2ccccn2)n1 | 1196864 | [C][C][C][=C][C][Branch1][N][N][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][Ring2][Ring1][Ring1] | c14cc3nc5n1.N13CCNC(=O)C1.c15ccccn1.CC4 |
CN(CCNC(=O)NCCc1ccncc1)c1ccccc1 | 1747055 | [C][N][Branch2][Ring1][Ring1][C][C][N][C][=Branch1][C][=O][N][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c18ccncc1.c17ccccc1.CN47.C4C5.C23=O.C6C8.N25.N36 |
CCC(=O)NC(Nc1cc(C)on1)(C(F)(F)F)C(F)(F)F | 43007 | [C][C][C][=Branch1][C][=O][N][C][Branch1][N][N][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F] | C34(C(F)(F)F)C(F)(F)F.c15cc(C)on1.CCC2=O.N23.N45 |
COc1ccc(CC(=O)Nc2nnc(Cc3ccc(F)cc3)o2)cc1 | 183250 | [C][O][C][=C][C][=C][Branch2][Ring1][N][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][Ring1][=N][C][=C][Ring2][Ring1][#Branch1] | c15ccc8cc1.c19ccc(F)cc1.c16nnc7o1.C8C4=O.CO5.N46.C79 |
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