SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
COCC(=O)N(Cc1ccccc1)C1CCOc2ccc(OC)cc21 | 1080168 | [C][O][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][Ring1][N] | N36C1CCOc2ccc5cc21.c17ccccc1.C4C3=O.CO4.C67.O5C |
Cc1cc(C(=O)NC(C)c2ccc(OCC(N)=O)cc2)no1 | 1210564 | [C][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Branch1][Branch2][O][C][C][Branch1][C][N][=O][C][=C][Ring1][O][=N][O][Ring2][Ring1][Branch1] | c18ccc5cc1.Cc1cc7no1.C4C(N)=O.C37=O.C68C.N36.O45 |
C=CCOC1CCC2C1OCCN2C(=O)Cc1ccsc1 | 1489596 | [C][=C][C][O][C][C][C][C][C][Ring1][Branch1][O][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][=C][S][C][=Ring1][Branch1] | C15CCC2C1OCCN23.c16ccsc1.C3(=O)C6.C=CC4.O45 |
Cc1noc(C)c1S(=O)(=O)NCCOc1ccccc1N | 427828 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N] | Cc1noc(C)c1S5(=O)=O.c13ccccc1N.C4C2.N45.O23 |
CC(C)OC(=O)CCN1C(=O)c2ccccc2S1(=O)=O | 400473 | [C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][#Branch2][=Branch1][C][=O][=O] | N15C(=O)c2ccccc2S1(=O)=O.C3(=O)CC5.CC4C.O34 |
CCc1cccc(C)c1NC(=O)NC1CCOc2c(Cl)cccc21 | 772095 | [C][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][C][O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Ring1][O] | N4C1CCOc2c(Cl)cccc21.c16cccc(C)c15.C34=O.CC6.N35 |
COc1cccc(CC2COc3c(cccc3OC)C2)n1 | 1473844 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][C][C][O][C][=C][Branch1][=Branch2][C][=C][C][=C][Ring1][=Branch1][O][C][C][Ring1][N][=N][Ring2][Ring1][Ring1] | C17COc2c5cccc2C1.c14cccc6n1.CO4.C67.O5C |
COc1cc(OC)cc(C2CCN(C(=O)c3sccc3C#N)C2)c1 | 1238216 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch2][Ring1][#Branch1][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][C][#N][C][Ring1][=C][=C][Ring2][Ring1][=Branch1] | c15cc6cc8c1.c17sccc1C#N.C18CCN4C1.C47=O.CO5.O6C |
COCCC(C)NS(=O)(=O)c1ccc(C)c(N(C)C)c1 | 1271974 | [C][O][C][C][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][Ring1][#Branch2] | S4(=O)(=O)c1ccc(C)c5c1.C2CC3C.N5(C)C.CO2.N34 |
Cc1n[nH]c(C)c1C1CCCN1C(=O)Nc1cccc(F)c1 | 1386160 | [C][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | Cc1n[nH]c(C)c15.c14cccc(F)c1.C15CCCN12.C23=O.N34 |
CCOc1ccc(S(=O)(=O)NCc2ccsc2)cc1F | 258328 | [C][C][O][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=C][S][C][=Ring1][Branch1][C][=C][Ring1][S][F] | c14ccc(S6(=O)=O)cc1F.c17ccsc1.CC3.O34.N56.C57 |
CC(=O)N1CCN(CCC(=O)Nc2ccc(Cl)cc2F)CC1 | 353600 | [C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring2][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F][C][C][Ring2][Ring1][Ring1] | c16ccc(Cl)cc1F.N13CCN5CC1.C5CC4=O.CC3=O.N46 |
Cc1n[nH]c(-n2cnnc2)c1NC(=O)c1ccccc1 | 1789024 | [C][C][=N][NH1][C][Branch1][Branch2][N][C][=N][N][=C][Ring1][Branch1][=C][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1n[nH]c6c14.c15ccccc1.n16cnnc1.C35=O.N34 |
CN(C)c1ccc(C(=O)NCC#Cc2ccc(C(N)=O)cc2)cc1 | 1522428 | [C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][#C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][Branch1] | C4C#Cc1ccc7cc1.c15ccc6cc1.CN5C.C36=O.C7(N)=O.N34 |
COc1ccccc1Oc1ccc(S(=O)(=O)N(C)C)cc1 | 452861 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][N] | c14ccc(S5(=O)=O)cc1.c12ccccc13.N5(C)C.CO2.O34 |
Cc1cc(NCc2ccccc2Cn2cccn2)n2nc(C)cc2n1 | 1032978 | [C][C][C][=C][Branch2][Ring1][Ring1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=C][C][=N][Ring1][Branch1][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][N][=Ring2][Ring1][Branch2] | Cc1cc4n2nc(C)cc2n1.c16ccccc17.n15cccn1.N34.C36.C57 |
COc1ccc(F)c(NC(=O)CNC(=O)OC(C)(C)C)c1 | 1729379 | [C][O][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring2][Ring1][Ring1] | c16ccc(F)c8c1.C3(=O)C7.C5(C)(C)C.C24=O.CO6.N38.N47.O25 |
CC(=O)Nc1cccc(NCC(=O)NC2CCCCC2)c1 | 313080 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][S][N][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][P] | c16cccc7c1.C18CCCCC1.C5C4=O.CC3=O.N36.N57.N48 |
COC(=O)C(C)NC(=O)c1nccc2c(N)ccc(C)c12 | 1530937 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=N][C][=C][C][=C][Branch1][C][N][C][=C][C][Branch1][C][C][=C][Ring1][N][Ring1][Branch2] | c16nccc2c(N)ccc(C)c12.C3(=O)C5C.C46=O.CO3.N45 |
CCSc1ccccc1C(=O)Nc1ccc2c(c1)n(C)c(=O)n2C | 103793 | [C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][Branch2][C] | c15ccc2c(c1)n(C)c(=O)n2C.c17ccccc16.C36=O.CC4.S47.N35 |
O=C(NCCC1=CCCCC1)C1CN(C(=O)c2cccs2)C1 | 836443 | [O][=C][Branch1][N][N][C][C][C][=C][C][C][C][C][Ring1][=Branch1][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][Ring1][O] | C5CC1=CCCCC1.C17CN4C1.c16cccs1.O=C37.C46=O.N35 |
CCCN(CCC)C(=O)Cn1c(=O)oc2cccc(N)c21 | 1068086 | [C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][Ring1][O] | n16c(=O)oc2cccc(N)c21.C3(=O)C6.CCC4.N345.C5CC |
Cc1ccccc1NS(=O)(=O)c1ccc(Cl)c(N)c1 | 340902 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][N][=C][Ring1][Branch2] | S2(=O)(=O)c1ccc(Cl)c(N)c1.Cc1ccccc13.N23 |
COc1ccnc(N2CCc3nn(C(C)C)c(=O)cc3C2)n1 | 1106493 | [C][O][C][=C][C][=N][C][Branch2][Ring1][=Branch2][N][C][C][C][=N][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=C][Ring1][#Branch2][C][Ring1][=C][=N][Ring2][Ring1][Ring2] | N15CCc2nn6c(=O)cc2C1.c14ccnc5n1.C6(C)C.CO4 |
CC(=O)N1CCCCC1CC(=O)N(C)CCCOc1ccccc1 | 942950 | [C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | N12CCCCC17.c15ccccc1.C7C3=O.C6CC4.CC2=O.N36C.O45 |
O=C(Nc1cccc(C(F)(F)F)c1)c1ncoc1-c1ccco1 | 1799441 | [O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][N][=C][O][C][=Ring1][Branch1][C][=C][C][=C][O][Ring1][Branch1] | c13cccc5c1.c14ncoc16.c16ccco1.C5(F)(F)F.O=C24.N23 |
COc1cccc(NC(=O)c2sc(C)nc2C)c1 | 3538 | [C][O][C][=C][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][S][C][Branch1][C][C][=N][C][=Ring1][=Branch1][C][=C][Ring1][S] | c14cccc5c1.c16sc(C)nc1C.C36=O.CO4.N35 |
Cc1ccccc1NS(=O)(=O)c1ccc2oc(=O)ccc2c1 | 137149 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][O][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][=C][Ring1][O] | S3(=O)(=O)c1ccc2oc(=O)ccc2c1.Cc1ccccc14.N34 |
CC(=Cc1ccccc1)C1CC(=O)Nc2c1cnn2Cc1ccco1 | 882003 | [C][C][=Branch1][#Branch2][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][=C][Ring1][#Branch1][C][=N][N][Ring1][Branch1][C][C][=C][C][=C][O][Ring1][Branch1] | CC=3C1CC(=O)Nc2c1cnn24.C=3c1ccccc1.c15ccco1.C45 |
CC(C)Cn1cc(NC(=O)N(C)C(C)CC#N)cn1 | 1290928 | [C][C][Branch1][C][C][C][N][C][=C][Branch1][P][N][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C][C][#N][C][=N][Ring1][#C] | n16cc5cn1.C4(C)CC#N.CC(C)C6.C23=O.N34C.N25 |
COCCC(=O)NCC(C)(C)c1cccc(Cl)c1 | 1696113 | [C][O][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c15cccc(Cl)c1.C3CC2=O.C4C5(C)C.CO3.N24 |
Fc1cccc(OC2CCN(Cc3nc4ccccc4[nH]3)CC2)c1 | 309781 | [F][C][=C][C][=C][C][Branch2][Ring1][#Branch2][O][C][C][C][N][Branch1][#C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][C][Ring1][S][=C][Ring2][Ring1][#Branch1] | c18nc2ccccc2[nH]1.Fc1cccc6c1.C15CCN7CC1.O56.C78 |
O=C(c1n[nH]c2c1CCC2)N1CCC(OCc2ccccc2F)CC1 | 1422276 | [O][=C][Branch1][=N][C][=N][NH1][C][=C][Ring1][Branch1][C][C][C][Ring1][Branch1][N][C][C][C][Branch1][N][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][#C] | c16n[nH]c2c1CCC2.N13CCC5CC1.c17ccccc1F.O=C36.O45.C47 |
CC(NC(=O)c1cnc(N(C)C)cn1)C(C)(C)C | 1747842 | [C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=N][Ring1][=Branch2][C][Branch1][C][C][Branch1][C][C][C] | c15cnc4cn1.CC3C(C)(C)C.C25=O.N4(C)C.N23 |
O=C(Oc1cccc(N2CCCC2=O)c1)c1cccs1 | 1197220 | [O][=C][Branch2][Ring1][Ring2][O][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][Ring1][N][C][=C][C][=C][S][Ring1][Branch1] | c14cccc6c1.N16CCCC1=O.c15cccs1.O=C35.O34 |
CC1CCCN(C(=O)C(Sc2nncs2)C(C)C)C1 | 1058417 | [C][C][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][=Branch2][S][C][=N][N][=C][S][Ring1][Branch1][C][Branch1][C][C][C][C][Ring2][Ring1][C] | CC1CCCN3C1.C3(=O)C4C(C)C.c15nncs1.S45 |
O=C(NCCCn1nc2n(c1=O)CCCC2)c1cn2cccnc2n1 | 743614 | [O][=C][Branch2][Ring1][Branch1][N][C][C][C][N][N][=C][N][Branch1][Branch1][C][Ring1][Branch1][=O][C][C][C][C][Ring1][Branch2][C][=C][N][C][=C][C][=N][C][Ring1][=Branch1][=N][Ring1][=Branch2] | n16nc2n(c1=O)CCCC2.c15cn2cccnc2n1.C4CC6.O=C35.N34 |
COC(=O)CCN(CC1CCCO1)C(=O)c1ccnc(F)c1 | 1204906 | [C][O][C][=Branch1][C][=O][C][C][N][Branch1][=Branch2][C][C][C][C][C][O][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][C][F][=C][Ring1][#Branch1] | c16ccnc(F)c1.C2(=O)CC4.C17CCCO1.N345.C36=O.CO2.C57 |
CCCNC(=O)c1ccc2nc(CC)c(CC)nc2c1 | 341892 | [C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Branch1][Ring1][C][C][C][Branch1][Ring1][C][C][=N][C][Ring1][#Branch2][=C][Ring1][=C] | c15ccc2nc6c7nc2c1.CCC4.C35=O.N34.C6C.C7C |
CC(C)(CNC(=O)Nc1ccc(F)c(C#N)c1)c1ccncc1 | 1742544 | [C][C][Branch1][C][C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][Ring1][C][#N][=C][Ring1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1] | c15ccc(F)c(C#N)c1.c16ccncc1.CC6(C)C4.C23=O.N24.N35 |
CCCn1nc(C(=O)Nc2cccc(NC(C)=O)c2)ccc1=O | 217471 | [C][C][C][N][N][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][Ring1][#Branch2][C][=C][C][Ring2][Ring1][Ring1][=O] | n18nc7ccc1=O.c15cccc6c1.CCC8.C37=O.C4(C)=O.N35.N46 |
CC(C)(C)OC(=O)NCC1NCCc2c1ccc(F)c2O | 1095426 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][N][C][C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][O] | C6C1NCCc2c1ccc(F)c2O.CC5(C)C.C34=O.O35.N46 |
CCc1nnc(NC(=O)NC2CCCCC2CC)s1 | 652939 | [C][C][C][=N][N][=C][Branch1][P][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][C][S][Ring1][P] | C16CCCCC18.c17nnc5s1.C34=O.CC7.N35.N46.C8C |
O=C(NCC(O)c1ccsc1)c1c[nH]c(=O)c(Br)c1 | 1213107 | [O][=C][Branch1][=C][N][C][C][Branch1][C][O][C][C][=C][S][C][=Ring1][Branch1][C][=C][NH1][C][=Branch1][C][=O][C][Branch1][C][Br][=C][Ring1][Branch2] | c14c[nH]c(=O)c(Br)c1.c15ccsc1.C3C5O.O=C24.N23 |
CC1(C(=O)NCC2CCCCC2)Sc2ccccc2NC1=O | 561973 | [C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring2][Ring1][Ring2][=O] | CC15Sc2ccccc2NC1=O.C16CCCCC1.C35=O.N34.C46 |
Cn1c(=O)c(=O)n(CC(=O)NCc2ccc(F)cc2)c2cccnc21 | 1813170 | [C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring2][Ring1][Branch2] | Cn1c(=O)c(=O)n5c2cccnc21.c16ccc(F)cc1.C5C3=O.N34.C46 |
CC1CCCCC1NC(=O)NC1CCN(S(C)(=O)=O)CC1 | 579976 | [C][C][C][C][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2] | CC1CCCCC15.C16CCN4CC1.S4(C)(=O)=O.C23=O.N25.N36 |
CS(=O)(=O)NCC(=O)c1ccc2c(c1)OCCO2 | 706737 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c15ccc2c(c1)OCCO2.CS4(=O)=O.C3C5=O.N34 |
CCOC(=O)c1c(C)[nH]c(C(=O)Nc2cccnc2)c1C | 1781908 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][NH1][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][#C][C] | c18c(C)[nH]c7c1C.c16cccnc1.C38=O.C47=O.CC5.O35.N46 |
Cc1cc(S(=O)(=O)NCCc2ccccc2)ccc1-n1cnnn1 | 283669 | [C][C][=C][C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][C][N][C][=N][N][=N][Ring1][Branch1] | Cc1cc(S4(=O)=O)ccc16.c15ccccc1.n16cnnn1.C3C5.N34 |
Cc1ccn2cc(C(=O)NC3CCSc4ccccc43)nc2c1 | 1610626 | [C][C][C][=C][N][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][N][=C][Ring2][Ring1][C][C][=Ring2][Ring1][=Branch1] | N5C1CCSc2ccccc21.Cc1ccn2cc6nc2c1.C56=O |
Cn1ccc(NC(=O)C2CCCN2C(=O)c2cccs2)n1 | 1633089 | [C][N][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][=N][Ring2][Ring1][Ring2] | Cn1ccc5n1.C16CCCN14.c17cccs1.C36=O.C47=O.N35 |
O=C(CCCNC(=O)c1nc2ccccn2n1)Nc1ccccc1 | 1173558 | [O][=C][Branch2][Ring1][=Branch1][C][C][C][N][C][=Branch1][C][=O][C][N][=C][C][=C][C][=C][N][Ring1][=Branch1][N][=Ring1][=Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c17nc2ccccn2n1.O=C3CCC5.c16ccccc1.C47=O.N45.N36 |
CCC(CO)NC(=O)c1cccc2c1OC(C)C2C | 459994 | [C][C][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][C][C][Ring1][=Branch1][C] | c15cccc2c1OC(C)C2C.CCC4CO.C35=O.N34 |
Cc1ccc(C(C)NC(=O)CNC(=O)CC(C)(C)C)o1 | 660695 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][O][Ring2][Ring1][Ring1] | C3(=O)CC(C)(C)C.Cc1ccc6o1.C2(=O)C5.C46C.N24.N35 |
CC(=O)NCCNC(=O)CNC(=O)c1ccc(C(F)(F)F)cc1 | 277701 | [C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2] | c18ccc9cc1.C3(=O)C7.C9(F)(F)F.CC2=O.C5C6.C48=O.N25.N36.N47 |
CC(C)N1CC(C(=O)NCCSc2ccc(Cl)cc2)CC1=O | 438306 | [C][C][Branch1][C][C][N][C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][C][=O] | N17CC6CC1=O.c18ccc(Cl)cc1.CC7C.C36=O.C4C5.N34.S58 |
Cc1cccc(NC(=O)CN(c2cccc(C)c2)S(C)(=O)=O)c1 | 320494 | [C][C][=C][C][=C][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][=Branch1] | Cc1cccc6c1.c17cccc(C)c1.C3(=O)C4.S5(C)(=O)=O.N457.N36 |
COCc1cccc(CNC(=O)c2ccc(Cl)c(N)c2)c1 | 499375 | [C][O][C][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][N][=C][Ring1][Branch2][=C][Ring2][Ring1][C] | c16ccc(Cl)c(N)c1.c17cccc8c1.C36=O.CO4.C47.C58.N35 |
Cc1c(C#N)c(NC(=O)Cn2cnnc2C#N)n(-c2ccccc2)c1C | 749932 | [C][C][C][Branch1][Ring1][C][#N][=C][Branch1][S][N][C][=Branch1][C][=O][C][N][C][=N][N][=C][Ring1][Branch1][C][#N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring2][Ring1][Branch2][C] | Cc1c(C#N)c4n6c1C.n15cnnc1C#N.c16ccccc1.C3(=O)C5.N34 |
c1ccc2c(c1)OCC(c1nn3cnnc3s1)O2 | 54685 | [C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][Branch1][=N][C][=N][N][C][=N][N][=C][Ring1][Branch1][S][Ring1][Branch2][O][Ring1][#C] | c1ccc2c(c1)OCC4O2.c14nn2cnnc2s1 |
CCc1nnc(SCC(=O)Nc2cc(Cl)ccc2C)n1N | 118331 | [C][C][C][=N][N][=C][Branch2][Ring1][Ring2][S][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][N][Ring2][Ring1][C][N] | c15cc(Cl)ccc1C.c16nnc7n1N.C4C3=O.CC6.S47.N35 |
COc1ccc(C(C)NC(=O)Cc2cccc(F)c2)cc1OC | 1796632 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring1][O][C] | c14ccc7cc15.c18cccc(F)c1.C3(=O)C8.C67C.CO4.N36.O5C |
COCCCn1cnnc1SCc1ccc2c(c1)CCC2 | 1018628 | [C][O][C][C][C][N][C][=N][N][=C][Ring1][Branch1][S][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1] | c16ccc2c(c1)CCC2.n15cnnc17.C3CC5.CO3.S47.C46 |
COC(=O)c1n[nH]c(N)c1-c1ccc(OC)cc1OC | 555323 | [C][O][C][=Branch1][C][=O][C][=N][NH1][C][Branch1][C][N][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][O][C] | c16ccc3cc14.c15n[nH]c(N)c16.C25=O.CO2.O3C.O4C |
CCN(C(=O)COc1cccc(Cl)c1)C1CC1 | 959994 | [C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][C][Ring1][Ring1] | c14cccc(Cl)c1.C2(=O)C3.N256.C16CC1.CC5.O34 |
COc1ccc(NC(=O)CNc2c(F)cccc2F)c(OC)c1 | 1201806 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch1] | c14ccc7c5c1.c18c(F)cccc1F.C3(=O)C6.CO4.N37.N68.O5C |
Cn1cc(NC(=O)Nc2cccc(S(N)(=O)=O)c2)cn1 | 1832932 | [C][N][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Ring1][#Branch2][C][=N][Ring2][Ring1][Ring1] | c16cccc(S(N)(=O)=O)c1.Cn1cc5cn1.C34=O.N35.N46 |
O=C(CNC(=O)NCc1ccccc1)Nc1ccc(F)c(Cl)c1 | 236201 | [O][=C][Branch1][P][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2] | c17ccc(F)c(Cl)c1.c18ccccc1.O=C2C5.C34=O.N35.N46.C68.N27 |
O=c1n(CCSc2ncc3ccccn23)nc2ccccn12 | 420701 | [O][=C][N][Branch1][P][C][C][S][C][=N][C][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][N][=C][C][=C][C][=C][N][Ring2][Ring1][Branch1][Ring1][=Branch1] | O=c1n5nc2ccccn12.c16ncc2ccccn12.C5C4.S46 |
Cc1nn(C)c(C)c1CC(=O)N1CC(C)Sc2ccccc21 | 1305740 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O] | N13CC(C)Sc2ccccc21.Cc1nn(C)c(C)c14.C4C3=O |
CCOC(=O)c1cnn(-c2ccccc2Br)c1 | 1009313 | [C][C][O][C][=Branch1][C][=O][C][C][=N][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][C][=Ring1][N] | c16ccccc1Br.c15cnn6c1.C35=O.CC4.O34 |
Cc1cccc(OCC(=O)Nc2cnc3c(c2)c(C)nn3C)c1C | 377500 | [C][C][=C][C][=C][C][Branch2][Ring1][O][O][C][C][=Branch1][C][=O][N][C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][C][=N][N][Ring1][#Branch1][C][=C][Ring2][Ring1][=Branch1][C] | c17cnc2c(c1)c(C)nn2C.Cc1cccc6c1C.C5C4=O.O56.N47 |
Cc1csc(C2CCCCN2C(=O)C2CC2c2cccc(F)c2)n1 | 1016337 | [C][C][=C][S][C][Branch2][Ring1][=N][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=N][Ring2][Ring1][#Branch1] | C15CCCCN13.c16cccc(F)c1.Cc1csc5n1.C14CC16.C34=O |
CC(CNC(=O)CC#N)Oc1ccccc1C(C)C | 1263518 | [C][C][Branch1][#Branch2][C][N][C][=Branch1][C][=O][C][C][#N][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C] | c14ccccc16.C2(=O)CC#N.CC3C5.C6(C)C.N25.O34 |
COc1ccc(N)cc1-c1cc(=O)[nH]c(-c2ccco2)n1 | 798593 | [C][O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][=C][C][=Branch1][C][=O][NH1][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][Ring1][N] | c13ccc(N)cc15.c15cc(=O)[nH]c4n1.c14ccco1.CO3 |
Cc1ccc(C(=O)Nc2nccs2)cc1NC(=O)c1ccco1 | 79144 | [C][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][C][=C][Ring1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1] | Cc1ccc8cc16.c15nccs1.c17ccco1.C38=O.C47=O.N35.N46 |
NC(=O)C1CCN(C(=O)Cc2csc(-c3cccnc3)n2)CC1 | 421183 | [N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][Ring1][O][C][C][Ring2][Ring1][Ring2] | C15CCN4CC1.c16csc7n1.c17cccnc1.C4(=O)C6.NC5=O |
CC(=O)c1cc(-c2cc(Cl)ccc2F)n(C)c1C | 1116425 | [C][C][=Branch1][C][=O][C][C][=C][Branch1][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][F][N][Branch1][C][C][C][=Ring1][=C][C] | c13cc4n(C)c1C.c14cc(Cl)ccc1F.CC3=O |
Cc1cccc(NC(=O)c2cc3c(nc2N)CCC3)n1 | 1140744 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N][=C][Ring1][=Branch1][N][C][C][C][Ring1][Branch2][=N][Ring2][Ring1][Ring1] | c16cc2c(nc1N)CCC2.Cc1cccc5n1.C46=O.N45 |
Cc1ccn(-c2ccccc2NCc2sc(N(C)C)nc2C)n1 | 1383405 | [C][C][C][=C][N][Branch2][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][S][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][C][=Ring1][Branch2][C][N][=Ring2][Ring1][=Branch1] | c17ccccc15.c16sc4nc1C.Cc1ccn7n1.N4(C)C.N35.C36 |
Cc1onc(N)c1S(=O)(=O)N1CCCC(C)C1 | 1871748 | [C][C][O][N][=C][Branch1][C][N][C][=Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1] | Cc1onc(N)c1S2(=O)=O.N12CCCC(C)C1 |
COc1ccc(-c2ccc3nc(CO)[nH]c3c2)cc1Cl | 920217 | [C][O][C][=C][C][=C][Branch2][Ring1][C][C][=C][C][=C][N][=C][Branch1][Ring1][C][O][NH1][C][Ring1][#Branch1][=C][Ring1][O][C][=C][Ring1][P][Cl] | c16ccc2nc5[nH]c2c1.c14ccc6cc1Cl.CO4.C5O |
O=C(NCCc1ccccn1)c1ccc(N2CCCCC2=O)cc1 | 347971 | [O][=C][Branch1][N][N][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][Branch1][#Branch2][N][C][C][C][C][C][Ring1][=Branch1][=O][C][=C][Ring1][=N] | c15ccc7cc1.N17CCCCC1=O.c16ccccn1.O=C35.C4C6.N34 |
N#CCCCOc1cccc(NC(=O)c2cnc3ccccc3n2)c1 | 761171 | [N][#C][C][C][C][O][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][=C][Ring2][Ring1][Ring1] | c18cnc2ccccc2n1.c16cccc7c1.N#CCCC5.C48=O.O56.N47 |
Cc1cc(NC(=O)c2cc(N3CCCC3=O)ccc2Cl)[nH]n1 | 1347450 | [C][C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][C][=C][Ring1][N][Cl][NH1][N][=Ring2][Ring1][Branch1] | c16cc7ccc1Cl.Cc1cc5[nH]n1.N17CCCC1=O.C46=O.N45 |
COC(C)C(=O)N(C)C(C)c1cccc(Cl)c1 | 755038 | [C][O][C][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c15cccc(Cl)c1.C3(C)C2=O.N24C.C45C.CO3 |
CCN(CC(F)(F)F)C(=O)C1CC(=O)N(C2CCCC2)C1 | 1559127 | [C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][Ring1][O] | C16CC(=O)N7C1.C5C(F)(F)F.C17CCCC1.N345.C36=O.CC4 |
Cc1c(CCNC(=O)NCC(C)(O)c2ccc(F)cc2)cnn1C | 1465715 | [C][C][=C][Branch2][Ring1][N][C][C][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=N][N][Ring2][Ring1][=Branch1][C] | Cc1c7cnn1C.c18ccc(F)cc1.C6C8(C)O.C7C5.C34=O.N35.N46 |
COC(=O)C(C)NC(=O)c1occc1COc1ccccc1 | 1235247 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=Ring1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c17occc18.c15ccccc1.C2(=O)C6C.C37=O.CO2.N36.C48.O45 |
CCn1c(=O)n(CC(=O)Nc2cc(C)ccc2OC)c2ccccc21 | 263891 | [C][C][N][C][=Branch1][C][=O][N][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1] | n16c(=O)n7c2ccccc21.c15cc(C)ccc14.C7C3=O.CC6.N35.O4C |
COc1ccc(C2CC(O)C(O)C2NC(=O)C(C)C)cc1 | 1872994 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][C][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][=C][Ring2][Ring1][Ring1] | C16CC(O)C(O)C15.c14ccc6cc1.C3(=O)C(C)C.CO4.N35 |
CC(NC(=O)COc1ccc2c(c1)CCC(=O)N2)c1ccncc1 | 597404 | [C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Ring1][Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1] | c15ccc2c(c1)CCC(=O)N2.c17ccncc1.C3(=O)C4.CC67.N36.O45 |
COc1cc(OC)c2c(c1)C(c1ccnnc1)NCC2 | 1268599 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][=Branch1][Ring2][=C][Ring1][Branch2][C][Branch1][=Branch2][C][=C][C][=N][N][=C][Ring1][=Branch1][N][C][C][Ring1][=N] | c13cc4c2c(c1)C(c1ccnnc1)NCC2.CO3.O4C |
CC(C)(CNC(=O)c1ncoc1C1CCCO1)c1ccncc1 | 1414237 | [C][C][Branch1][C][C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][N][=C][O][C][=Ring1][Branch1][C][C][C][C][O][Ring1][Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1] | c14ncoc16.c15ccncc1.CC5(C)C3.C16CCCO1.C24=O.N23 |
COc1ccc(F)c(NC(=O)Cc2c[nH]c3ccc(F)cc23)c1 | 1304733 | [C][O][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][=C][NH1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch2][Ring1][#Branch1][=C][Ring2][Ring1][Branch1] | c17c[nH]c2ccc(F)cc12.c15ccc(F)c6c1.C4(=O)C7.CO5.N46 |
COC(=O)c1ccc(CSc2nccn2C2CC2)cc1 | 655205 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][C][S][C][=N][C][=C][N][Ring1][Branch1][C][C][C][Ring1][Ring1][C][=C][Ring1][S] | c15ccc6cc1.c18nccn17.C35=O.C17CC1.CO3.C46.S48 |
CNc1ccc(Cl)c(C(=O)N(CCC#N)C(C)C)n1 | 723121 | [C][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][P][C][=Branch1][C][=O][N][Branch1][Branch1][C][C][C][#N][C][Branch1][C][C][C][=N][Ring1][P] | c15ccc(Cl)c6n1.C3CC#N.C26=O.N234.C4(C)C.CN5 |
CC(NC(=O)c1ccc(F)cc1)C(=O)NC(C)(C)C | 683369 | [C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C] | c16ccc(F)cc1.CC4C3=O.C5(C)(C)C.C26=O.N24.N35 |
Cc1ccc(C)c(SCC(=O)NCCNC(=O)C(C)C)c1 | 560688 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][Ring2][S][C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C][=C][Ring2][Ring1][Ring2] | Cc1ccc(C)c7c1.C3(=O)C(C)C.C6C2=O.C4C5.S67.N24.N35 |
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