inchi stringlengths 12 2.63k | inchi_key stringlengths 27 27 | isometric_smiles stringlengths 2 3.5k ⌀ | mol_formula stringlengths 1 26 | canonical_smiles stringlengths 1 1.1k ⌀ | iupac_name stringlengths 5 1.3k ⌀ | jchem_name stringlengths 5 2.25k ⌀ | classyfire_classification stringlengths 185 2.81k ⌀ | patent_count stringlengths 8 804 ⌀ | compound_name stringclasses 485
values |
|---|---|---|---|---|---|---|---|---|---|
InChI=1S/C18H20N2O6/c1-19(17(25)11-3-5-13(21)15(23)9-11)7-8-20(2)18(26)12-4-6-14(22)16(24)10-12/h3-6,9-10,21-24H,7-8H2,1-2H3 | AIAXIPNFOWVGQE-UHFFFAOYSA-N | CN(CCN(C)C(=O)C1=CC(O)=C(O)C=C1)C(=O)C1=CC(O)=C(O)C=C1 | C18H20N2O6 | CN(CCN(C)C(=O)C1=CC(=C(C=C1)O)O)C(=O)C2=CC(=C(C=C2)O)O | N-[2-[(3,4-dihydroxybenzoyl)-methylamino]ethyl]-3,4-dihydroxy-N-methylbenzamide | N-{2-[1-(3,4-dihydroxyphenyl)-N-methylformamido]ethyl}-3,4-dihydroxy-N-methylbenzamide | {"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000135","CHEMONTID:0000321","CHEMONTID:0004647","CHEMONTID:0004646","CHEMONTID:0001664","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"substituents":["Benzamide","Benzoyl","Catechol","1-hydroxy-4-unsubstituted benzenoid","1-hyd... | {"jp":6,"wo":6,"ep":5,"ca":3,"us":34} | null |
InChI=1S/C56H37NO/c1-4-14-38(15-5-1)48-33-32-46(37-52(48)40-18-8-3-9-19-40)57(45-31-28-43-25-24-41-20-10-11-21-47(41)53(43)36-45)44-29-26-42(27-30-44)49-34-35-50(39-16-6-2-7-17-39)56-55(49)51-22-12-13-23-54(51)58-56/h1-37H | AIAXVLRLYAOOCL-UHFFFAOYSA-N | C1=CC=C(C=C1)C2=C(C=C(C=C2)N(C3=CC=C(C=C3)C4=C5C6=CC=CC=C6OC5=C(C=C4)C7=CC=CC=C7)C8=CC9=C(C=CC1=CC=CC=C19)C=C8)C1=CC=CC=C1 | C56H37NO | C1=CC=C(C=C1)C2=C(C=C(C=C2)N(C3=CC=C(C=C3)C4=C5C6=CC=CC=C6OC5=C(C=C4)C7=CC=CC=C7)C8=CC9=C(C=CC1=CC=CC=C19)C=C8)C1=CC=CC=C1 | N-(3,4-diphenylphenyl)-N-[4-(4-phenyldibenzofuran-1-yl)phenyl]phenanthren-3-amine | N-(4-{6-phenyl-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-3-yl}phenyl)-N-{2-phenyl-[1,1'-biphenyl]-4-yl}phenanthren-3-amine | null | null | null |
InChI=1S/C18H8BrF5N6OS/c19-12-6-30(29-28-12)13-9(20)5-11(26-16(13)21)8-3-1-2-4-10(8)27-17(31)14-15(18(22,23)24)25-7-32-14/h1-7H,(H,27,31) | AIBACIZWFRZLOI-UHFFFAOYSA-N | FC1=C(N2C=C(Br)N=N2)C(F)=NC(=C1)C1=C(NC(=O)C2=C(N=CS2)C(F)(F)F)C=CC=C1 | C18H8BrF5N6OS | null | null | N-{2-[5-(4-bromo-1H-1,2,3-triazol-1-yl)-4,6-difluoropyridin-2-yl]phenyl}-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide | null | null | null |
InChI=1S/C24H22ClF5N6O4/c1-14-11-15(21-17(25)12-35(31-21)9-10-40-24(29,30)23(26,27)28)7-8-19(14)39-13-16-18(5-4-6-20(16)38-3)36-22(37)34(2)32-33-36/h4-8,11-12H,9-10,13H2,1-3H3 | AIBCQMKWLIEYJF-UHFFFAOYSA-N | COC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(C)C=C(C=C1)C1=NN(CCOC(F)(F)C(F)(F)F)C=C1Cl | C24H22ClF5N6O4 | null | null | 1-{2-[(4-{4-chloro-1-[2-(1,1,2,2,2-pentafluoroethoxy)ethyl]-1H-pyrazol-3-yl}-2-methylphenoxy)methyl]-3-methoxyphenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C14H12O3/c1-10(14(15)13-4-3-9-17-13)11-5-7-12(16-2)8-6-11/h3-9H,1H2,2H3 | AIBQUEDAUBILPJ-UHFFFAOYSA-N | COC1=CC=C(C=C1)C(=C)C(=O)C2=CC=CO2 | C14H12O3 | COC1=CC=C(C=C1)C(=C)C(=O)C2=CC=CO2 | 1-(furan-2-yl)-2-(4-methoxyphenyl)prop-2-en-1-one | 1-(furan-2-yl)-2-(4-methoxyphenyl)prop-2-en-1-one | null | null | null |
InChI=1S/C26H32F3NS2/c1-5-8-18(3)16-20(9-6-2)32-25(30-23-11-7-10-21(27)26(23)29)14-15-31-24-13-12-19(4)17-22(24)28/h7,10-15,17-18,20H,5-6,8-9,16H2,1-4H3/b15-14+,30-25? | AIBUHSJATQXJQF-WAAVZCSISA-N | CCCC(C)CC(CCC)SC(\C=C\SC1=C(F)C=C(C)C=C1)=NC1=C(F)C(F)=CC=C1 | C26H32F3NS2 | null | null | (2E)-N-(2,3-difluorophenyl)-3-[(2-fluoro-4-methylphenyl)sulfanyl]-1-[(6-methylnonan-4-yl)sulfanyl]prop-2-en-1-imine | null | null | null |
InChI=1S/C59H59BrN2O/c1-4-7-9-13-35-59(36-14-10-8-5-2)55-16-12-11-15-51(55)52-32-31-50(39-56(52)59)62(48-27-21-44(22-28-48)41-63-40-43-19-17-42(6-3)18-20-43)49-29-23-45(24-30-49)46-25-33-57-53(37-46)54-38-47(60)26-34-58(54)61-57/h6,11-12,15-34,37-39,61H,3-5,7-10,13-14,35-36,40-41H2,1-2H3 | AIBXZKOGONHKKO-UHFFFAOYSA-N | CCCCCCC1(CCCCCC)C2=CC=CC=C2C2=CC=C(C=C12)N(C1=CC=C(COCC2=CC=C(C=C)C=C2)C=C1)C1=CC=C(C=C1)C1=CC=C2NC3=CC=C(Br)C=C3C2=C1 | C59H59BrN2O | null | null | N-[4-(6-bromo-9H-carbazol-3-yl)phenyl]-N-(4-{[(4-ethenylphenyl)methoxy]methyl}phenyl)-9,9-dihexyl-9H-fluoren-2-amine | null | null | null |
InChI=1S/C24H29N3O4S/c1-17-22(32(29,30)18-9-6-5-7-10-18)19-11-8-12-20(21(19)25-17)26-13-15-27(16-14-26)23(28)31-24(2,3)4/h5-12,25H,13-16H2,1-4H3 | AIBZDTMCZHNYJV-UHFFFAOYSA-N | CC1=C(C2=C(N1)C(=CC=C2)N3CCN(CC3)C(=O)OC(C)(C)C)S(=O)(=O)C4=CC=CC=C4 | C24H29N3O4S | CC1=C(C2=C(N1)C(=CC=C2)N3CCN(CC3)C(=O)OC(C)(C)C)S(=O)(=O)C4=CC=CC=C4 | tert-butyl 4-[3-(benzenesulfonyl)-2-methyl-1H-indol-7-yl]piperazine-1-carboxylate | tert-butyl 4-[3-(benzenesulfonyl)-2-methyl-1H-indol-7-yl]piperazine-1-carboxylate | null | {"jp":3,"wo":2,"cn":1,"ep":2,"us":2} | null |
InChI=1S/C11H17NO5/c1-6(2)3-8(11(16)17)12-5-7(10(14)15)4-9(12)13/h6-8H,3-5H2,1-2H3,(H,14,15)(H,16,17)/t7?,8-/m0/s1 | AICCVRIFSUSEHL-MQWKRIRWSA-N | CC(C)C[C@@H](C(=O)O)N1CC(CC1=O)C(=O)O | C11H17NO5 | CC(C)CC(C(=O)O)N1CC(CC1=O)C(=O)O | 1-[(1S)-1-carboxy-3-methylbutyl]-5-oxopyrrolidine-3-carboxylic acid | 1-[(1S)-1-carboxy-3-methylbutyl]-5-oxopyrrolidine-3-carboxylic acid | null | null | null |
InChI=1S/C19H15ClN8O4S/c1-33(31,32)19-22-7-8-27(19)11-5-6-15(23-9-11)25-18(30)14-10-24-26-28(14)13-4-2-3-12(20)16(13)17(21)29/h2-10H,1H3,(H2,21,29)(H,23,25,30) | AICGNJYTTMTANQ-UHFFFAOYSA-N | C[S](=O)(=O)C1=NC=CN1C1=CC=C(NC(=O)C2=CN=NN2C2=C(C(N)=O)C(Cl)=CC=C2)N=C1 | C19H15ClN8O4S | null | null | 1-(2-carbamoyl-3-chlorophenyl)-N-[5-(2-methanesulfonyl-1H-imidazol-1-yl)pyridin-2-yl]-1H-1,2,3-triazole-5-carboxamide | null | null | null |
InChI=1S/C18H19NO3S/c1-4-15-13(17-14(20)9-22-11(3)18(17)21)6-16(23-15)12-5-10(2)7-19-8-12/h5-8,11,21H,4,9H2,1-3H3 | AICGOPFWCKOVQA-UHFFFAOYSA-N | CCC1=C(C=C(S1)C1=CN=CC(C)=C1)C1=C(O)C(C)OCC1=O | C18H19NO3S | null | null | 4-[2-ethyl-5-(5-methylpyridin-3-yl)thiophen-3-yl]-5-hydroxy-6-methyl-3,6-dihydro-2H-pyran-3-one | null | null | null |
InChI=1S/C26H20ClF3N6O7/c1-12-6-14(7-12)20-17(10-31)34-35(21-16(27)9-15(11-32-21)26(28,29)30)22(20)33-24(39)43-25(2,3)42-23(38)13-4-5-19(37)18(8-13)36(40)41/h4-5,8-9,11,14,37H,1,6-7H2,2-3H3,(H,33,39) | AICGPWNCTBUARW-UHFFFAOYSA-N | CC(C)(OC(=O)NC1=C(C2CC(=C)C2)C(=NN1C1=C(Cl)C=C(C=N1)C(F)(F)F)C#N)OC(=O)C1=CC(=C(O)C=C1)[N](=O)=O | C26H20ClF3N6O7 | null | null | 2-[({1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-3-cyano-4-(3-methylidenecyclobutyl)-1H-pyrazol-5-yl}carbamoyl)oxy]propan-2-yl 4-hydroxy-3-nitrobenzoate | null | null | null |
InChI=1S/C18H17ClF2N6O/c1-10-13(9-25(2)23-10)18(28)26(12-3-4-12)8-11-5-15(21)16(6-14(11)20)27-22-7-17(19)24-27/h5-7,9,12H,3-4,8H2,1-2H3 | AICMCZIUNSHQHY-UHFFFAOYSA-N | CN1C=C(C(=O)N(CC2=C(F)C=C(N3N=CC(Cl)=N3)C(F)=C2)C2CC2)C(C)=N1 | C18H17ClF2N6O | null | null | N-{[4-(4-chloro-2H-1,2,3-triazol-2-yl)-2,5-difluorophenyl]methyl}-N-cyclopropyl-1,3-dimethyl-1H-pyrazole-4-carboxamide | null | null | null |
InChI=1S/C17H22N2O5/c1-12(14(20)19-10-9-17(19,2)15(21)23-3)18-16(22)24-11-13-7-5-4-6-8-13/h4-8,12H,9-11H2,1-3H3,(H,18,22)/t12-,17?/m0/s1 | AICNEYYJTMJVFF-WHUIICBVSA-N | COC(=O)C1(C)CCN1C(=O)[C@H](C)NC(=O)OCC1=CC=CC=C1 | C17H22N2O5 | null | null | methyl 1-[(2S)-2-{[(benzyloxy)carbonyl]amino}propanoyl]-2-methylazetidine-2-carboxylate | null | null | null |
InChI=1S/C23H20N2O5S2/c1-30-22-11-4-5-12-23(22)31(26,27)18-7-6-8-19(15-18)32(28,29)25-16-17-13-14-24-21-10-3-2-9-20(17)21/h2-15,25H,16H2,1H3 | AICWIOKJHIUWOK-UHFFFAOYSA-N | COC1=C(C=CC=C1)[S](=O)(=O)C1=CC=CC(=C1)[S](=O)(=O)NCC1=CC=NC2=C1C=CC=C2 | C23H20N2O5S2 | null | null | 3-(2-methoxybenzenesulfonyl)-N-[(quinolin-4-yl)methyl]benzene-1-sulfonamide | null | null | null |
InChI=1S/C32H33N7O7/c40-28(26-4-2-14-39(26)30(42)24-17-46-32(44)37-24)34-21-11-9-19(10-12-21)18-5-7-20(8-6-18)22-15-33-27(35-22)25-3-1-13-38(25)29(41)23-16-45-31(43)36-23/h5-12,15,23-26H,1-4,13-14,16-17H2,(H,33,35)(H,34,40)(H,36,43)(H,37,44)/t23-,24-,25+,26+/m1/s1 | AICXJBDVFCRBRO-XPGKHFPBSA-N | O=C(NC1=CC=C(C=C1)C1=CC=C(C=C1)C1=CN=C(N1)[C@@H]1CCCN1C(=O)[C@H]1COC(=O)N1)[C@@H]1CCCN1C(=O)[C@H]1COC(=O)N1 | C32H33N7O7 | null | null | (2S)-1-[(4R)-2-oxo-1,3-oxazolidine-4-carbonyl]-N-(4'-{2-[(2S)-1-[(4R)-2-oxo-1,3-oxazolidine-4-carbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl}-[1,1'-biphenyl]-4-yl)pyrrolidine-2-carboxamide | null | null | null |
InChI=1S/C17H16Cl2N6O2/c1-11-4-3-5-16(25-17(26)24(2)22-23-25)15(11)9-27-21-10-20-14-7-12(18)6-13(19)8-14/h3-8,10H,9H2,1-2H3,(H,20,21) | AICYMZCCIADZSZ-UHFFFAOYSA-N | CN1N=NN(C1=O)C1=C(CON=CNC2=CC(Cl)=CC(Cl)=C2)C(C)=CC=C1 | C17H16Cl2N6O2 | null | null | N-(3,5-dichlorophenyl)-N'-{[2-methyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy}methanimidamide | null | null | null |
InChI=1S/C28H26F2N4O3/c1-17(35)37-26-12-6-11-25(36)28(26)24(33-34(2)3)14-20(27-22(29)9-5-10-23(27)30)21(16-32)19-8-4-7-18(13-19)15-31/h4-5,7-10,13,20-21H,6,11-12,14H2,1-3H3 | AICZGJODGSTLPG-UHFFFAOYSA-N | CN(C)N=C(CC(C(C#N)C1=CC(=CC=C1)C#N)C1=C(F)C=CC=C1F)C1=C(CCCC1=O)OC(C)=O | C28H26F2N4O3 | null | null | 2-[4-cyano-4-(3-cyanophenyl)-3-(2,6-difluorophenyl)-1-(2,2-dimethylhydrazin-1-ylidene)butyl]-3-oxocyclohex-1-en-1-yl acetate | null | null | null |
InChI=1S/C20H23F3N6O3S/c1-4-7-14-8-9-15(33(31,32)6-3)16(25-14)17-18(30)26-19(28(27-17)10-5-2)29-12-13(11-24-29)20(21,22)23/h8-9,11-12H,4-7,10H2,1-3H3 | AIDBLZHYXVPVAY-UHFFFAOYSA-N | CCCN1N=C(C(=O)N=C1N1C=C(C=N1)C(F)(F)F)C1=C(C=CC(CCC)=N1)[S](=O)(=O)CC | C20H23F3N6O3S | null | null | 6-[3-(ethanesulfonyl)-6-propylpyridin-2-yl]-2-propyl-3-[4-(trifluoromethyl)-1H-pyrazol-1-yl]-2,5-dihydro-1,2,4-triazin-5-one | null | null | null |
InChI=1S/C66H101N13O18S/c1-10-36(5)52(75-60(90)46(31-35(3)4)73-58(88)44(25-27-51(84)85)71-59(89)45(28-30-98-9)70-56(86)42(67)32-40-19-14-12-15-20-40)63(93)72-43(24-26-49(68)82)57(87)74-47(33-41-21-16-13-17-22-41)61(91)76-53(37(6)11-2)64(94)78-55(39(8)81)65(95)77-54(38(7)80)62(92)69-34-50(83)79-29-18-23-48(79)66(96)97/h... | AIDCNYBXFOJPJO-GHRWTCHKSA-N | CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CC1=CC=CC=C1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N1CCC[C@H]1C(O)=O | C66H101N13O18S | null | null | (2S)-1-{2-[(2S,3R)-2-[(2S,3R)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-phenylpropanamido]-4-(methylsulfanyl)butanamido]-4-carboxybutanamido]-4-methylpentanamido]-3-methylpentanamido]-4-carbamoylbutanamido]-3-phenylpropanamido]-3-methylpentanamido]-3-hydroxybutanamido]-3-hydroxybut... | null | null | null |
InChI=1S/2C12H13N4O2S.Co.2H2O/c2*1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11;;;/h2*3-7H,13H2,1-2H3;;2*1H2/q2*-1;+2;; | AIDGCKLMLZZQKK-UHFFFAOYSA-N | CC1=CC(C)=[N]2C([N-][S](=O)(=[O][Co++]22([OH2])([OH2])[O]=[S](=O)([N-]C3=NC(C)=CC(C)=[N]23)C2=CC=C(N)C=C2)C2=CC=C(N)C=C2)=N1 |c:4,22,34,42,44,t:1,19,25,29,31,37,39,(12.92,9.36,;11.69,8.65,;11.69,6.77,;10.08,5.83,;10.08,4.42,;8.47,6.77,;8.47,8.65,;6.86,9.59,;5.25,8.65,;5.25,10.07,;5.25,6.77,;6.86,5.83,;8.05,10.25,;3.87,... | C24H30CoN8O6S2 | CC1=CC(C)=[N]2C([N-]S(=O)(=[O][Co++]22([OH2])([OH2])[O]=S(=O)([N-]C3=NC(C)=CC(C)=[N]23)C2=CC=C(N)C=C2)C2=CC=C(N)C=C2)=N1 | null | null | null | null | null |
InChI=1S/C23H22FNO4/c1-10-7-12(28-3)8-11(2)16(10)18-21(26)17-15-9-13(20-14(24)5-4-6-25-20)23(29-15)19(17)22(18)27/h4-8,13,15,17,19,23,27H,9H2,1-3H3 | AIDHIMPCNSJUIU-UHFFFAOYSA-N | COC1=CC(C)=C(C2=C(O)C3C4OC(CC4C4=C(F)C=CC=N4)C3C2=O)C(C)=C1 | C23H22FNO4 | COC1=CC(C)=C(C2=C(O)C3C4OC(CC4C4=C(F)C=CC=N4)C3C2=O)C(C)=C1 | null | 8-(3-fluoropyridin-2-yl)-5-hydroxy-4-(4-methoxy-2,6-dimethylphenyl)-10-oxatricyclo[5.2.1.0²,⁶]dec-4-en-3-one | null | null | null |
InChI=1S/C23H25N3O6/c1-14-16(22(29)32-4)10-11-17-20(14)21(28)26(13-19(27)24-2)23(30)25(17)12-18(31-3)15-8-6-5-7-9-15/h5-11,18H,12-13H2,1-4H3,(H,24,27) | AIDIIBKYVVZQDV-UHFFFAOYSA-N | CNC(=O)CN1C(=O)N(CC(OC)C2=CC=CC=C2)C2=CC=C(C(=O)OC)C(C)=C2C1=O | C23H25N3O6 | null | null | methyl 1-(2-methoxy-2-phenylethyl)-5-methyl-3-[(methylcarbamoyl)methyl]-2,4-dioxo-1,2,3,4-tetrahydroquinazoline-6-carboxylate | null | null | null |
InChI=1S/C52H68O4/c53-37-25-13-9-5-1-3-7-11-15-27-39-55-51-45-33-21-17-29-41(45)50(42-30-18-22-34-46(42)51)52(56-40-28-16-12-8-4-2-6-10-14-26-38-54)47-35-23-19-31-43(47)49(51)44-32-20-24-36-48(44)52/h17-24,29-36,49-50,53-54H,1-16,25-28,37-40H2 | AIDJWCULASRCPZ-UHFFFAOYSA-N | OCCCCCCCCCCCCOC12C3C4=CC=CC=C4C(OCCCCCCCCCCCCO)(C(C4=CC=CC=C14)C1=CC=CC=C21)C1=CC=CC=C31 | C52H68O4 | null | null | 12-({9-[(12-hydroxydodecyl)oxy]heptacyclo[8.6.6.6²,⁹.0³,⁸.0¹¹,¹⁶.0¹⁷,²².0²³,²⁸]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaen-1-yl}oxy)dodecan-1-ol | null | null | null |
InChI=1S/C29H36F2N6O2/c30-12-15-36-13-3-7-26(35-29(33-20-32)34-25-10-8-21(19-38)9-11-25)27(36)28(39)37-14-2-5-23(18-37)16-22-4-1-6-24(31)17-22/h1,4,6,8-11,17,23,26-27,38H,2-3,5,7,12-16,18-19H2,(H2,33,34,35) | AIDLMLPUJFLUDB-UHFFFAOYSA-N | OCC1=CC=C(NC(NC#N)=NC2CCCN(CCF)C2C(=O)N2CCCC(CC3=CC(F)=CC=C3)C2)C=C1 | C29H36F2N6O2 | null | null | N'-cyano-N''-[1-(2-fluoroethyl)-2-{3-[(3-fluorophenyl)methyl]piperidine-1-carbonyl}piperidin-3-yl]-N-[4-(hydroxymethyl)phenyl]guanidine | null | null | null |
InChI=1S/C26H20N2O/c1-2-9-19(10-3-1)18-29-21-12-8-11-20(17-21)22-13-4-5-14-23(22)26-27-24-15-6-7-16-25(24)28-26/h1-17H,18H2,(H,27,28) | AIDQKRGZHQQKGH-UHFFFAOYSA-N | C1=CC=C(C=C1)COC2=CC=CC(=C2)C3=CC=CC=C3C4=NC5=CC=CC=C5N4 | C26H20N2O | C1=CC=C(C=C1)COC2=CC=CC(=C2)C3=CC=CC=C3C4=NC5=CC=CC=C5N4 | 2-[2-(3-phenylmethoxyphenyl)phenyl]-1H-benzimidazole | 2-[3'-(benzyloxy)-[1,1'-biphenyl]-2-yl]-1H-1,3-benzodiazole | null | null | null |
InChI=1S/C28H30FN5O5S/c1-33-24(11-14-32-33)22-5-4-6-25(22)39-21-9-10-27(23(29)15-21)40(35,36)34(28-12-13-30-18-31-28)17-19-7-8-20(37-2)16-26(19)38-3/h7-16,18,22,25H,4-6,17H2,1-3H3/t22-,25+/m0/s1 | AIDSRVKFCVOITA-WIOPSUGQSA-N | CN1C(=CC=N1)[C@@H]2CCC[C@H]2OC3=CC(=C(C=C3)S(=O)(=O)N(CC4=C(C=C(C=C4)OC)OC)C5=NC=NC=C5)F | C28H30FN5O5S | CN1C(=CC=N1)C2CCCC2OC3=CC(=C(C=C3)S(=O)(=O)N(CC4=C(C=C(C=C4)OC)OC)C5=NC=NC=C5)F | N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[(1R,2S)-2-(2-methylpyrazol-3-yl)cyclopentyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide | N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-{[(1R,2S)-2-(1-methyl-1H-pyrazol-5-yl)cyclopentyl]oxy}-N-(pyrimidin-4-yl)benzene-1-sulfonamide | {"alternativeParents":["CHEMONTID:0004111","CHEMONTID:0004233","CHEMONTID:0004742","CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0001100","CHEMONTID:0000075","CHEMONTID:0001585","CHEMONTID:0003886","CHEMONTID:0001031","CHEMONTID:0000087","CHEMONTID:0003137","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:000415... | {"ep":1,"jp":1,"us":3} | null |
InChI=1S/C26H36N6O/c1-18-13-19(2)25(20(3)14-18)33-24-15-23(30-26-27-17-28-32(24)26)29-22-9-11-31(12-10-22)16-21-7-5-4-6-8-21/h13-15,17,21-22H,4-12,16H2,1-3H3,(H,27,28,29,30) | AIDSWRPGAGDEPH-UHFFFAOYSA-N | CC1=CC(=C(C(=C1)C)OC2=CC(=NC3=NC=NN23)NC4CCN(CC4)CC5CCCCC5)C | C26H36N6O | Cc1cc(C)c(Oc2cc(NC3CCN(CC4CCCCC4)CC3)nc3ncnn23)c(C)c1 | N-[1-(cyclohexylmethyl)piperidin-4-yl]-7-(2,4,6-trimethylphenoxy)-[1,2,4]triazolo[1,5-a]pyrimidin-5-amine | 1-(cyclohexylmethyl)-N-[7-(2,4,6-trimethylphenoxy)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-4-amine | {"alternativeParents":["CHEMONTID:0001443","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0002458","CHEMONTID:0001262","CHEMONTID:0000195","CHEMONTID:0003886","CHEMONTID:0000099","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002463","... | null | null |
InChI=1S/C21H23ClN6O4/c1-3-4-7-27-8-9-28-15(11-13(22)16(28)19(27)30)17-23-20(32-26-17)21(5-6-21)24-18(29)14-10-12(2)31-25-14/h10-11H,3-9H2,1-2H3,(H,24,29) | AIDUWGMRICJVLC-UHFFFAOYSA-N | CCCCN1CCN2C(=CC(Cl)=C2C1=O)C1=NOC(=N1)C1(CC1)NC(=O)C1=NOC(C)=C1 | C21H23ClN6O4 | null | null | N-[1-(3-{2-butyl-8-chloro-1-oxo-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-6-yl}-1,2,4-oxadiazol-5-yl)cyclopropyl]-5-methyl-1,2-oxazole-3-carboxamide | null | null | null |
InChI=1S/C22H22ClF3N6O/c1-3-19(27-4-2)32-20-11-14(10-18(23)31-20)17-8-9-28-21(30-17)29-15-6-5-7-16(12-15)33-13-22(24,25)26/h5-12H,3-4,13H2,1-2H3,(H,27,31,32)(H,28,29,30) | AIDWJYGAEOMCBT-UHFFFAOYSA-N | CCN=C(CC)NC1=CC(=CC(Cl)=N1)C1=NC(NC2=CC(OCC(F)(F)F)=CC=C2)=NC=C1 | C22H22ClF3N6O | null | null | N-[6-chloro-4-(2-{[3-(2,2,2-trifluoroethoxy)phenyl]amino}pyrimidin-4-yl)pyridin-2-yl]-N'-ethylpropanimidamide | null | null | null |
InChI=1S/C19H21ClN4O2/c1-2-26-9-8-21-19-23-14-5-3-4-12(14)17(24-19)16-13-10-11(20)6-7-15(13)22-18(16)25/h6-7,10,16H,2-5,8-9H2,1H3,(H,22,25)(H,21,23,24) | AIENBRYUEBQKRL-UHFFFAOYSA-N | CCOCCNC1=NC(C2C(=O)NC3=CC=C(Cl)C=C23)=C2CCCC2=N1 | C19H21ClN4O2 | CCOCCNC1=NC2=C(CCC2)C(=N1)C3C4=C(C=CC(=C4)Cl)NC3=O | 5-chloro-3-[2-(2-ethoxyethylamino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-1,3-dihydroindol-2-one | 5-chloro-3-{2-[(2-ethoxyethyl)amino]-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-2,3-dihydro-1H-indol-2-one | {"alternativeParents":["CHEMONTID:0002458","CHEMONTID:0001262","CHEMONTID:0002448","CHEMONTID:0001030","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0000160","CHEMONTID:0000347","CHEMONTID:0001167","CHEMONTID:0004139","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"... | {"ep":3,"us":4,"wo":1} | null |
InChI=1S/C28H43NO/c1-6-16-22(4)17-12-9-10-15-20-27-25(7-2)28(23(5)26(8-3)29-27)30-21-24-18-13-11-14-19-24/h11,13-14,18-19,22H,6-10,12,15-17,20-21H2,1-5H3 | AIERCOWYVUZNDQ-UHFFFAOYSA-N | CCCC(C)CCCCCCC1=C(CC)C(OCC2=CC=CC=C2)=C(C)C(CC)=N1 | C28H43NO | null | null | 4-(benzyloxy)-2,5-diethyl-3-methyl-6-(7-methyldecyl)pyridine | null | null | null |
InChI=1S/C43H73N9O15S/c1-9-22(5)33(49-37(60)26(13-14-31(55)56)47-38(61)27(19-32(57)58)48-36(59)25(44)15-17-68-8)40(63)45-20-30(54)46-28(18-21(3)4)42(65)52-16-11-12-29(52)39(62)51-35(24(7)53)41(64)50-34(43(66)67)23(6)10-2/h21-29,33-35,53H,9-20,44H2,1-8H3,(H,45,63)(H,46,54)(H,47,61)(H,48,59)(H,49,60)(H,50,64)(H,51,62)(H,... | AIESKENGVGPGMJ-VFJAEZAWSA-N | CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](N)CCSC)[C@@H](C)CC)[C@@H](C)O)C(O)=O | C43H73N9O15S | null | null | (2S,3S)-2-[(2S,3R)-2-{[(2S)-1-[(2S)-2-{2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-(methylsulfanyl)butanamido]-3-carboxypropanamido]-4-carboxybutanamido]-3-methylpentanamido]acetamido}-4-methylpentanoyl]pyrrolidin-2-yl]formamido}-3-hydroxybutanamido]-3-methylpentanoic acid | null | null | null |
InChI=1S/C26H39N7O9/c1-14(28)22(37)31-18(12-20(29)34)25(40)30-16(9-5-6-10-27)23(38)32-17(11-15-7-3-2-4-8-15)24(39)33-19(26(41)42)13-21(35)36/h2-4,7-8,14,16-19H,5-6,9-13,27-28H2,1H3,(H2,29,34)(H,30,40)(H,31,37)(H,32,38)(H,33,39)(H,35,36)(H,41,42)/t14-,16-,17-,18-,19-/m0/s1 | AIESTUDLLLGXQS-GBBGEASQSA-N | C[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(O)=O)C(O)=O | C26H39N7O9 | CC(N)C(=O)NC(CC(N)=O)C(=O)NC(CCCCN)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC(O)=O)C(O)=O | null | (2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-aminopropanamido]-3-carbamoylpropanamido]hexanamido]-3-phenylpropanamido]butanedioic acid | null | null | null |
InChI=1S/C10H16O/c1-3-4-5-9-6-7-10(11)8(9)2/h9H,2-7H2,1H3/t9-/m0/s1 | AIEUSPILFKCBPM-VIFPVBQESA-N | CCCC[C@H]1CCC(=O)C1=C | C10H16O | CCCCC1CCC(=O)C1=C | (3S)-3-butyl-2-methylidenecyclopentan-1-one | (3S)-3-butyl-2-methylidenecyclopentan-1-one | {"alternativeparents":["CHEMONTID:0003940","CHEMONTID:0004150"],"class":"CHEMONTID:0000323","directparent":"CHEMONTID:0003487","intermediatenodes":["CHEMONTID:0000118"],"kingdom":"CHEMONTID:0000000","molecularframework":"Aliphatic homomonocyclic compounds","subclass":"CHEMONTID:0001831","substituents":["Cyclic ketone",... | null | null |
InChI=1S/C6H12NO4S/c1-6(12(2,10)11)4-3-5(8)7(6)9/h5,8H,3-4H2,1-2H3/t5-,6+/m1/s1 | AIEZRWMKORUZPB-MZQZIECVSA-N | C[C@@]1(CC[C@@H](O)N1[O])[S](C)(=O)=O | C6H12NO4S | CC1(CCC(O)N1[O])S(C)(=O)=O | null | [(2S,5R)-5-hydroxy-2-methanesulfonyl-2-methylpyrrolidin-1-yl]oxidanyl | null | null | null |
InChI=1S/C16H13ClO/c17-11-6-7-14-12(8-11)13-9-15(13)16(14,18)10-4-2-1-3-5-10/h1-8,13,15,18H,9H2/t13-,15-,16+/m0/s1 | AIFAJFMPUXZVNW-XHGPZWNWSA-N | [H][C@@]12C[C@]1([H])[C@](O)(C1=CC=C(Cl)C=C21)C1=CC=CC=C1 | C16H13ClO | null | null | (1aR,6R,6aS)-3-chloro-6-phenyl-1H,1aH,6H,6aH-cyclopropa[a]inden-6-ol | null | null | null |
InChI=1S/C20H17F5N4O/c1-11-9-29(10-12(11)2)16-15(21)8-13(28-18(16)22)5-7-27-19(30)14-4-3-6-26-17(14)20(23,24)25/h3-4,6,8-10H,5,7H2,1-2H3,(H,27,30) | AIFBITHVIBQHRO-UHFFFAOYSA-N | CC1=CN(C=C1C)C1=C(F)N=C(CCNC(=O)C2=C(N=CC=C2)C(F)(F)F)C=C1F | C20H17F5N4O | null | null | N-{2-[5-(3,4-dimethyl-1H-pyrrol-1-yl)-4,6-difluoropyridin-2-yl]ethyl}-2-(trifluoromethyl)pyridine-3-carboxamide | null | null | null |
InChI=1S/C20H21ClN2O3S/c1-5-23-20(25)17(18(19(21)22-23)26-12(3)24)16-14-8-6-7-11(2)13(14)9-10-15(16)27-4/h6-8H,5,9-10H2,1-4H3 | AIFBPRIECKWNKM-UHFFFAOYSA-N | CCN1N=C(Cl)C(OC(C)=O)=C(C1=O)C1=C(CCC2=C(C)C=CC=C12)SC | C20H21ClN2O3S | null | null | 3-chloro-1-ethyl-5-[5-methyl-2-(methylsulfanyl)-3,4-dihydronaphthalen-1-yl]-6-oxo-1,6-dihydropyridazin-4-yl acetate | null | null | null |
InChI=1S/C24H21F5N4O4S/c25-18-5-2-6-19(26)22(18)38(35,36)33-15-4-1-3-14(11-15)21(34)13-30-9-10-37-16-7-8-17-20(12-16)31-32-23(17)24(27,28)29/h1-8,11-12,21,30,33-34H,9-10,13H2,(H,31,32)/t21-/m0/s1 | AIFBWZJLUJYVFT-NRFANRHFSA-N | O[C@@H](CNCCOC1=CC=C2C(NN=C2C(F)(F)F)=C1)C1=CC(N[S](=O)(=O)C2=C(F)C=CC=C2F)=CC=C1 | C24H21F5N4O4S | C1=CC(=CC(=C1)NS(=O)(=O)C2=C(C=CC=C2F)F)C(CNCCOC3=CC4=NNC(=C4C=C3)C(F)(F)F)O | 2,6-difluoro-N-[3-[(1R)-1-hydroxy-2-[2-[[3-(trifluoromethyl)-2H-indazol-6-yl]oxy]ethylamino]ethyl]phenyl]benzenesulfonamide | 2,6-difluoro-N-{3-[(1R)-1-hydroxy-2-[(2-{[3-(trifluoromethyl)-1H-indazol-6-yl]oxy}ethyl)amino]ethyl]phenyl}benzene-1-sulfonamide | null | {"ep":1} | null |
InChI=1S/C28H35FN4O3/c1-28(2,3)20-8-10-24(29)23(16-20)19(15-26(34)35)14-22-17-25(33(4)32-22)36-13-11-21-9-7-18-6-5-12-30-27(18)31-21/h7-10,16-17,19H,5-6,11-15H2,1-4H3,(H,30,31)(H,34,35) | AIFDINFWONDFHL-UHFFFAOYSA-N | CC(C)(C)C1=CC(=C(C=C1)F)C(CC2=NN(C(=C2)OCCC3=NC4=C(CCCN4)C=C3)C)CC(=O)O | C28H35FN4O3 | CC(C)(C)C1=CC(=C(C=C1)F)C(CC2=NN(C(=C2)OCCC3=NC4=C(CCCN4)C=C3)C)CC(=O)O | 3-(5-tert-butyl-2-fluorophenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid | 3-(5-tert-butyl-2-fluorophenyl)-4-{1-methyl-5-[2-(1,5,6,7-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1H-pyrazol-3-yl}butanoic acid | null | null | null |
InChI=1S/C22H19F4N5O2/c1-12-13-9-17(18(10-13)33-19-6-5-14(11-27-19)22(24,25)26)30(12)21(32)15-3-2-4-16(23)20(15)31-28-7-8-29-31/h2-8,11-13,17-18H,9-10H2,1H3/t12-,13-,17+,18-/m1/s1 | AIFFVVATMARBIC-VNFVLPOBSA-N | [H][C@]12C[C@@H](OC3=CC=C(C=N3)C(F)(F)F)[C@]([H])(C1)N([C@@H]2C)C(=O)C1=C(N2N=CC=N2)C(F)=CC=C1 | C22H19F4N5O2 | [H]C12CC(OC3=CC=C(C=N3)C(F)(F)F)C([H])(C1)N(C2C)C(=O)C1=C(N2N=CC=N2)C(F)=CC=C1 | [3-fluoro-2-(triazol-2-yl)phenyl]-[(1R,2R,4S,5R)-2-methyl-5-[5-(trifluoromethyl)pyridin-2-yl]oxy-3-azabicyclo[2.2.1]heptan-3-yl]methanone | (1S,3R,4R,6R)-2-[3-fluoro-2-(2H-1,2,3-triazol-2-yl)benzoyl]-3-methyl-6-{[5-(trifluoromethyl)pyridin-2-yl]oxy}-2-azabicyclo[2.2.1]heptane | null | {"us":1} | null |
InChI=1S/C20H22N4O3/c1-14-12-15(17-10-11-23(3)22-17)8-9-19(14)27-13-16-6-4-5-7-18(16)24(26)20(25)21-2/h4-12,26H,13H2,1-3H3,(H,21,25) | AIFHWJRWUPGNHX-UHFFFAOYSA-N | CNC(=O)N(O)C1=C(COC2=C(C)C=C(C=C2)C2=NN(C)C=C2)C=CC=C1 | C20H22N4O3 | null | null | 1-hydroxy-3-methyl-1-(2-{[2-methyl-4-(1-methyl-1H-pyrazol-3-yl)phenoxy]methyl}phenyl)urea | null | null | null |
InChI=1S/3CH2O3.2Dy.3H2O/c3*2-1(3)4;;;;;/h3*(H2,2,3,4);;;3*1H2 | AIFIVGGDKBTMLK-UHFFFAOYSA-N | OC(O)=O.OC(O)=O.OC(O)=O.O.O.O.[Dy].[Dy] | C3H12Dy2O12 | null | null | tris(carbonic acid) didysprosium trihydrate | null | null | null |
InChI=1S/C18H28N2O5S/c1-18(2,3)25-17(22)19-15-7-10-20(11-8-15)26(23,24)16-6-4-5-14(13-16)9-12-21/h4-6,13,15,21H,7-12H2,1-3H3,(H,19,22) | AIFJAUDFTQWKEQ-UHFFFAOYSA-N | CC(C)(C)OC(=O)NC1CCN(CC1)S(=O)(=O)C2=CC=CC(=C2)CCO | C18H28N2O5S | CC(C)(C)OC(=O)NC1CCN(CC1)S(=O)(=O)C2=CC=CC(=C2)CCO | tert-butyl N-[1-[3-(2-hydroxyethyl)phenyl]sulfonylpiperidin-4-yl]carbamate | tert-butyl N-{1-[3-(2-hydroxyethyl)benzenesulfonyl]piperidin-4-yl}carbamate | null | null | null |
InChI=1S/C12H11NO3S/c14-11-7-12-13(11)8-10(17(12,15)16)6-9-4-2-1-3-5-9/h1-6,12H,7-8H2/b10-6- | AIFLPQPYUWDMIE-POHAHGRESA-N | [H]C12CC(=O)N1C\C(=C\C1=CC=CC=C1)[S]2(=O)=O | C12H11NO3S | [H]C12CC(=O)N1CC(=CC1=CC=CC=C1)S2(=O)=O | null | (3Z)-3-(phenylmethylidene)-4λ⁶-thia-1-azabicyclo[3.2.0]heptane-4,4,7-trione | null | null | null |
InChI=1S/C5H4N4OS/c10-4-3(11)1-6-5-8-7-2-9(4)5/h1-2,10-11H | AIFPVSOAWDJCIM-UHFFFAOYSA-N | OC1=C(S)C=NC2=NN=CN12 | C5H4N4OS | null | null | 6-sulfanyl-[1,2,4]triazolo[4,3-a]pyrimidin-5-ol | null | null | null |
InChI=1S/C9H14N2/c1-11(2,3)8-9-5-4-6-10-7-9/h4-7H,1,8H2,2-3H3 | AIFSEADEBLFGQS-UHFFFAOYSA-N | C[N+](C)([CH2-])CC1=CN=CC=C1 | C9H14N2 | C[N+](C)([CH2-])CC1=CN=CC=C1 | methanidyl-dimethyl-(pyridin-3-ylmethyl)azanium | dimethyl(methylidene)[(pyridin-3-yl)methyl]amine | {"alternativeParents":["CHEMONTID:0000089","CHEMONTID:0000503","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0003610","CHEMONTID:0003865","CHEMONTID:0004150","CHEMONTID:0003192"],"directParent":"CHEMONTID:0003899","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteromonocyclic ... | null | null |
InChI=1S/C21H21ClN4S/c1-13-11-12-17(25-21(13)27-2)20-24-15-8-5-3-4-7-14(15)19(26-20)16-9-6-10-18(22)23-16/h6,9-12H,3-5,7-8H2,1-2H3 | AIFYIYWLJCJJTN-UHFFFAOYSA-N | CSC1=NC(=CC=C1C)C1=NC(=C2CCCCCC2=N1)C1=CC=CC(Cl)=N1 | C21H21ClN4S | null | null | 6-[4-(6-chloropyridin-2-yl)-5H,6H,7H,8H,9H-cyclohepta[d]pyrimidin-2-yl]-3-methyl-2-(methylsulfanyl)pyridine | null | null | null |
InChI=1S/C21H27N5O5/c1-3-25-18(7-10-24-25)31-20(29)15-12-23-16(11-17(27)22-2)26(19(15)28)14-5-4-8-21(9-6-14)13-30-21/h7,10,12,14H,3-6,8-9,11,13H2,1-2H3,(H,22,27) | AIFYWSGHEYQPOU-UHFFFAOYSA-N | CCN1N=CC=C1OC(=O)C1=CN=C(CC(=O)NC)N(C2CCCC3(CO3)CC2)C1=O | C21H27N5O5 | null | null | 1-ethyl-1H-pyrazol-5-yl 2-[(methylcarbamoyl)methyl]-1-{1-oxaspiro[2.6]nonan-6-yl}-6-oxo-1,6-dihydropyrimidine-5-carboxylate | null | null | null |
InChI=1S/C26H31ClF3NS2/c1-5-23(11-6-8-18(2)3)33-25(12-13-32-24-15-19(4)14-21(27)17-24)31-22-10-7-9-20(16-22)26(28,29)30/h7,9-10,12-18,23H,5-6,8,11H2,1-4H3/b13-12+,31-25? | AIGBXZBCONTEIS-PRYBNIANSA-N | CCC(CCCC(C)C)SC(\C=C\SC1=CC(C)=CC(Cl)=C1)=NC1=CC(=CC=C1)C(F)(F)F | C26H31ClF3NS2 | null | null | (2E)-3-[(3-chloro-5-methylphenyl)sulfanyl]-1-[(7-methyloctan-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]prop-2-en-1-imine | null | null | null |
InChI=1S/C20H13F6N7O/c1-9-12(7-32(2)30-9)19(34)29-14-4-3-10(21)5-11(14)15-6-13(22)16(17(23)28-15)18-27-8-33(31-18)20(24,25)26/h3-8H,1-2H3,(H,29,34) | AIGCQYSBOKVLIJ-UHFFFAOYSA-N | CN1C=C(C(=O)NC2=C(C=C(F)C=C2)C2=CC(F)=C(C3=NN(C=N3)C(F)(F)F)C(F)=N2)C(C)=N1 | C20H13F6N7O | CN1C=C(C(=O)NC2=C(C=C(F)C=C2)C2=CC(F)=C(C3=NN(C=N3)C(F)(F)F)C(F)=N2)C(C)=N1 | null | N-(2-{4,6-difluoro-5-[1-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridin-2-yl}-4-fluorophenyl)-1,3-dimethyl-1H-pyrazole-4-carboxamide | null | null | null |
InChI=1S/C20H15F9N4/c1-9(11-7-6-10-4-2-3-5-12(10)8-11)31-17-32-14(13(15(21)22)16(30)33-17)18(23,24)19(25,26)20(27,28)29/h2-9,15H,1H3,(H3,30,31,32,33) | AIGHQYMWFSMVOH-UHFFFAOYSA-N | CC(NC1=NC(N)=C(C(F)F)C(=N1)C(F)(F)C(F)(F)C(F)(F)F)C1=CC2=C(C=CC=C2)C=C1 | C20H15F9N4 | null | null | 5-(difluoromethyl)-6-(1,1,2,2,3,3,3-heptafluoropropyl)-N2-[1-(naphthalen-2-yl)ethyl]pyrimidine-2,4-diamine | null | null | null |
InChI=1S/C36H36N10O4.2C2H4O2/c1-21-17-45(19-43(21)5)31-23(3)29(33(47)37-35(31)49)41-39-27-13-9-25(10-14-27)7-8-26-11-15-28(16-12-26)40-42-30-24(4)32(36(50)38-34(30)48)46-18-22(2)44(6)20-46;2*1-2(3)4/h9-20H,7-8H2,1-6H3,(H2-2,37,38,39,40,47,48,49,50);2*1H3,(H,3,4) | AIGIHPLNVCDWLO-UHFFFAOYSA-N | CN1C=[N+](C=C1C)C1=C(O)NC(=O)C(N=NC2=CC=C(CCC3=CC=C(C=C3)N=NC3=C(O)NC(=O)C(=C3C)[N+]3=CN(C)C(C)=C3)C=C2)=C1C.CC([O-])=O.CC([O-])=O | C40H44N10O8 | null | null | 1-[5-(2-{4-[2-(4-{2-[5-(3,4-dimethyl-3H-1λ⁵-imidazol-1-ylium-1-yl)-2-hydroxy-4-methyl-6-oxo-1,6-dihydropyridin-3-yl]diazen-1-yl}phenyl)ethyl]phenyl}diazen-1-yl)-2-hydroxy-4-methyl-6-oxo-1,6-dihydropyridin-3-yl]-3,4-dimethyl-3H-1λ⁵-imidazol-1-ylium diacetate | null | null | null |
InChI=1S/C19H11F4N5O/c20-13-6-15(9-24-8-13)28-10-11-5-14(2-4-16(11)27-28)26-18(29)17-3-1-12(7-25-17)19(21,22)23/h1-10H,(H,26,29) | AIGMIFIFVXZDSQ-UHFFFAOYSA-N | FC1=CC(=CN=C1)N1C=C2C=C(NC(=O)C3=CC=C(C=N3)C(F)(F)F)C=CC2=N1 | C19H11F4N5O | null | null | N-[2-(5-fluoropyridin-3-yl)-2H-indazol-5-yl]-5-(trifluoromethyl)pyridine-2-carboxamide | null | null | null |
InChI=1S/C114H182N30O45S/c1-49(2)32-61(128-109(183)88(58(15)154)141-105(179)77-26-19-29-142(77)111(185)56(13)121-97(171)67(41-146)130-89(163)54(11)119-96(170)66(40-145)122-79(156)37-115)92(166)129-65(34-59-22-17-16-18-23-59)112(186)143-30-20-24-75(143)103(177)127-62(33-50(3)4)94(168)138-86(53(9)10)108(182)133-70(44-149... | AIGNWMYWHBAWRO-SASAPKLTSA-N | CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)CN)[C@@H](C)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H]... | C114H182N30O45S | null | null | (4S)-4-[(2R)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S,3R)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-(2-aminoacetamido)-3-hydroxypropanamido]propanamido]-3-hydroxypropanamido]propanoyl]pyrrolidin-2-yl]formamido}-3-hydroxybutanamido]-4-methylpentanamido]-3-phenylpropanoyl]pyrrolidin-2-yl]formamido}-4-meth... | null | null | null |
InChI=1S/C23H14F8N6O2S/c1-36-18-15(9-14(10-33-18)21(24,25)23(29,30)31)34-19(36)17-20(40(32,38)39)37-7-6-12(8-16(37)35-17)11-2-4-13(5-3-11)22(26,27)28/h2-10H,1H3,(H2,32,38,39) | AIGQPWGVDZDVOH-UHFFFAOYSA-N | CN1C(=NC2=CC(=CN=C12)C(F)(F)C(F)(F)F)C1=C(N2C=CC(=CC2=N1)C1=CC=C(C=C1)C(F)(F)F)[S](N)(=O)=O | C23H14F8N6O2S | null | null | 2-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-3H-imidazo[4,5-b]pyridin-2-yl]-7-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-3-sulfonamide | null | null | null |
InChI=1S/C56H45N/c1-36-30-31-39(35-51(36)56(37-18-7-6-8-19-37)49-27-15-11-20-40(49)41-21-12-16-28-50(41)56)57(38-32-33-48-45(34-38)43-23-10-13-25-46(43)54(48,2)3)52-29-17-24-44-42-22-9-14-26-47(42)55(4,5)53(44)52/h6-35H,1-5H3/i1D3 | AIGWLDWBXBJHLI-FIBGUPNXSA-N | [2H]C([2H])([2H])C1=CC=C(C=C1C1(C2=CC=CC=C2C2=CC=CC=C12)C1=CC=CC=C1)N(C1=CC=C2C(=C1)C1=CC=CC=C1C2(C)C)C1=C2C(=CC=C1)C1=CC=CC=C1C2(C)C | C56H45N | null | null | N-(9,9-dimethyl-9H-fluoren-1-yl)-9,9-dimethyl-N-[4-(²H₃)methyl-3-(9-phenyl-9H-fluoren-9-yl)phenyl]-9H-fluoren-3-amine | null | null | null |
InChI=1S/C37H60N10O14/c1-17(40-30(53)23(16-48)43-34(57)28(20(4)50)45-32(55)25-10-7-15-47(25)36(59)22-8-5-13-39-22)35(58)46-14-6-9-24(46)31(54)44-27(19(3)49)33(56)42-21(11-12-26(38)51)29(52)41-18(2)37(60)61/h17-25,27-28,39,48-50H,5-16H2,1-4H3,(H2,38,51)(H,40,53)(H,41,52)(H,42,56)(H,43,57)(H,44,54)(H,45,55)(H,60,61)/t17-... | AIGXEBTWPZKOHH-HXAYOODCSA-N | C[C@@H](O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(O)=O | C37H60N10O14 | null | null | (2S)-2-[(2S)-4-carbamoyl-2-[(2S,3R)-3-hydroxy-2-{[(2S)-1-[(2S)-2-[(2S)-3-hydroxy-2-[(2S,3R)-3-hydroxy-2-{[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]formamido}butanamido]propanamido]propanoyl]pyrrolidin-2-yl]formamido}butanamido]butanamido]propanoic acid | null | null | null |
InChI=1S/C16H12N4O/c1-10-4-6-11(7-5-10)13-9-14-18-16(21)12-3-2-8-17-15(12)20(14)19-13/h2-9H,1H3,(H,18,21) | AIHAMMVUNQFHFL-UHFFFAOYSA-N | CC1=CC=C(C=C1)C2=NN3C(=C2)NC(=O)C4=C3N=CC=C4 | C16H12N4O | CC1=CC=C(C=C1)C2=NN3C(=C2)NC(=O)C4=C3N=CC=C4 | 4-(4-methylphenyl)-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one | 4-(4-methylphenyl)-2,3,7,13-tetraazatricyclo[7.4.0.0²,⁶]trideca-1(13),3,5,9,11-pentaen-8-one | null | null | null |
InChI=1S/C11H7N5/c12-6-8-10-9(2-1-3-14-10)15-11(8)16-5-4-13-7-16/h1-5,7,15H | AIHCKDOZTMTNQB-UHFFFAOYSA-N | C1=CC2=C(C(=C(N2)N3C=CN=C3)C#N)N=C1 | C11H7N5 | N#Cc1c(-n2ccnc2)[nH]c2cccnc12 | 2-imidazol-1-yl-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile | 2-(1H-imidazol-1-yl)-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile | {"alternativeParents":["CHEMONTID:0002257","CHEMONTID:0000089","CHEMONTID:0002311","CHEMONTID:0004144","CHEMONTID:0000362","CHEMONTID:0004139","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000213","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteropolycyclic compounds","substitu... | {"us":2,"wo":1} | null |
InChI=1S/C20H29ClN6O2S.2ClH/c1-30(28)13-18-11-27(17(12-29-18)10-14-2-4-15(21)5-3-14)16-6-8-26(9-7-16)20-23-19(22)24-25-20;;/h2-5,16-18H,6-13H2,1H3,(H3,22,23,24,25);2*1H/t17-,18+,30+;;/m0../s1 | AIHFIRHXFDFNER-CXNDFHLXSA-N | C[S@@](=O)C[C@H]1CN([C@@H](CC2=CC=C(Cl)C=C2)CO1)C1CCN(CC1)C1=NN=C(N)N1.Cl.Cl | C20H31Cl3N6O2S | null | null | 5-{4-[(2R,5S)-5-[(4-chlorophenyl)methyl]-2-{[(R)-methanesulfinyl]methyl}morpholin-4-yl]piperidin-1-yl}-4H-1,2,4-triazol-3-amine dihydrochloride | null | null | null |
InChI=1S/C22H30N2O3.C4H4O4/c1-3-26-22(25)9-4-5-16-27-19-11-10-18-7-6-8-21(20(18)17-19)24-14-12-23(2)13-15-24;5-3(6)1-2-4(7)8/h6-8,10-11,17H,3-5,9,12-16H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+ | AIHIBFUBTMTNHY-WLHGVMLRSA-N | OC(=O)\C=C\C(O)=O.CCOC(=O)CCCCOC1=CC2=C(C=CC=C2N2CCN(C)CC2)C=C1 | C26H34N2O7 | null | null | (2E)-but-2-enedioic acid; ethyl 5-{[8-(4-methylpiperazin-1-yl)naphthalen-2-yl]oxy}pentanoate | null | null | null |
InChI=1S/C12H5BrClN5O4/c13-6-1-9(10(15-2-6)8-5-22-18-11(8)14)23-12-16-3-7(4-17-12)19(20)21/h1-5H | AIHIVZQBXRSLQG-UHFFFAOYSA-N | ClC1=NOC=C1C1=C(OC2=NC=C(C=N2)[N](=O)=O)C=C(Br)C=N1 | C12H5BrClN5O4 | null | null | 2-{[5-bromo-2-(3-chloro-1,2-oxazol-4-yl)pyridin-3-yl]oxy}-5-nitropyrimidine | null | null | null |
InChI=1S/C20H19F3N2O6S/c1-3-13-7-9-14(10-8-13)17-12(2)25(19(27)31-17)32(28,29)24-15-5-4-6-16(11-15)30-18(26)20(21,22)23/h4-12,17,24H,3H2,1-2H3 | AIHJDLLIWQNYKS-UHFFFAOYSA-N | CCC1=CC=C(C=C1)C1OC(=O)N(C1C)[S](=O)(=O)NC1=CC(OC(=O)C(F)(F)F)=CC=C1 | C20H19F3N2O6S | null | null | 3-({[5-(4-ethylphenyl)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]sulfonyl}amino)phenyl 2,2,2-trifluoroacetate | null | null | null |
InChI=1S/C13H13N3OS/c1-8(2)10-7-12(17)16(15-10)13-14-9-5-3-4-6-11(9)18-13/h3-8,17H,1-2H3 | AIHKPHFSYXBPSN-UHFFFAOYSA-N | CC(C)C1=NN(C(O)=C1)C1=NC2=CC=CC=C2S1 | C13H13N3OS | null | null | 1-(1,3-benzothiazol-2-yl)-3-(propan-2-yl)-1H-pyrazol-5-ol | null | {"jp":1,"wo":2,"cn":1,"ep":1,"ca":1,"us":2} | null |
InChI=1S/C23H19ClF2N6O4/c1-4-6-14-7-5-8-17(32-23(33)30(2)28-29-32)16(14)13-35-18-10-9-15(11-19(18)34-3)31-12-20(24)27-22(31)36-21(25)26/h5,7-12,21H,13H2,1-3H3 | AIHPWIMXRVFBEC-UHFFFAOYSA-N | COC1=C(OCC2=C(C=CC=C2C#CC)N2N=NN(C)C2=O)C=CC(=C1)N1C=C(Cl)N=C1OC(F)F | C23H19ClF2N6O4 | null | null | 1-[2-({4-[4-chloro-2-(difluoromethoxy)-1H-imidazol-1-yl]-2-methoxyphenoxy}methyl)-3-(prop-1-yn-1-yl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C13H7Cl2N3O3/c1-5-6(2)13(21)18(12(5)20)11-8(14)3-7(4-16)9(17-11)10(15)19/h3H,1-2H3 | AIHQJLUYJZKCBQ-UHFFFAOYSA-N | CC1=C(C)C(=O)N(C1=O)C1=C(Cl)C=C(C#N)C(=N1)C(Cl)=O | C13H7Cl2N3O3 | null | null | 5-chloro-3-cyano-6-(3,4-dimethyl-2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)pyridine-2-carbonyl chloride | null | null | null |
InChI=1S/C11H11F3N2O2S/c12-11(13,14)19-10-15-8-3-1-2-4-9(8)16(10)7-18-6-5-17/h1-4,17H,5-7H2 | AIHQZXYNVJDPOW-UHFFFAOYSA-N | OCCOCN1C(SC(F)(F)F)=NC2=CC=CC=C12 | C11H11F3N2O2S | null | null | 2-({2-[(trifluoromethyl)sulfanyl]-1H-1,3-benzodiazol-1-yl}methoxy)ethan-1-ol | null | null | null |
InChI=1S/C21H20ClFN6O3/c1-28-21(30)29(27-26-28)18-4-2-3-17(23)15(18)11-31-19-9-16(22)14(10-24-19)20(12-5-6-12)25-32-13-7-8-13/h2-4,9-10,12-13H,5-8,11H2,1H3 | AIHSJILYZUGJPC-UHFFFAOYSA-N | CN1N=NN(C1=O)C1=C(COC2=NC=C(C(=NOC3CC3)C3CC3)C(Cl)=C2)C(F)=CC=C1 | C21H20ClFN6O3 | null | null | 1-{2-[({4-chloro-5-[(cyclopropoxyimino)(cyclopropyl)methyl]pyridin-2-yl}oxy)methyl]-3-fluorophenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C60H95N15O15S/c1-35(2)31-45(74-53(82)40(20-10-13-29-62)68-58(87)46(73-51(80)38(64)34-91)32-36-15-5-3-6-16-36)57(86)75-47(33-37-17-7-4-8-18-37)59(88)71-41(22-25-48(65)76)54(83)70-43(24-27-50(78)79)55(84)67-39(19-9-12-28-61)52(81)69-42(23-26-49(66)77)56(85)72-44(60(89)90)21-11-14-30-63/h3-8,15-18,35,38-47,91H,9-... | AIHUJMHHICIDMN-CIRMSXBNSA-N | CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(O)=O | C60H95N15O15S | null | null | (2S)-6-amino-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2R)-2-amino-3-sulfanylpropanamido]-3-phenylpropanamido]hexanamido]-4-methylpentanamido]-3-phenylpropanamido]-4-carbamoylbutanamido]-4-carboxybutanamido]hexanamido]-4-carbamoylbutanamido]hexanoic acid | null | null | null |
InChI=1S/C25H28N6O4/c1-15-10-18-11-21(34-4)22(35-5)12-20(18)23(29-31(15)25(33)26-2)16-6-8-17(9-7-16)24(32)28-19-13-27-30(3)14-19/h6-9,11-15H,10H2,1-5H3,(H,26,33)(H,28,32) | AIHUUYFUPNAEJY-UHFFFAOYSA-N | CC1CC2=CC(=C(C=C2C(=NN1C(=O)NC)C3=CC=C(C=C3)C(=O)NC4=CN(N=C4)C)OC)OC | C25H28N6O4 | CC1CC2=CC(=C(C=C2C(=NN1C(=O)NC)C3=CC=C(C=C3)C(=O)NC4=CN(N=C4)C)OC)OC | 7,8-dimethoxy-N,4-dimethyl-1-[4-[(1-methylpyrazol-4-yl)carbamoyl]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide | 7,8-dimethoxy-N,4-dimethyl-1-{4-[(1-methyl-1H-pyrazol-4-yl)carbamoyl]phenyl}-4,5-dihydro-3H-2,3-benzodiazepine-3-carboxamide | null | null | null |
InChI=1S/C22H17Br2F2N5OS/c1-12-6-8-17(24)20(27-12)13-7-9-19(14(10-13)21(25)26)33-11-15-16(23)4-3-5-18(15)31-22(32)30(2)28-29-31/h3-10,21H,11H2,1-2H3 | AIHXRIYPTIKSJV-UHFFFAOYSA-N | CN1N=NN(C1=O)C1=C(CSC2=C(C=C(C=C2)C2=C(Br)C=CC(C)=N2)C(F)F)C(Br)=CC=C1 | C22H17Br2F2N5OS | null | null | 1-[3-bromo-2-({[4-(3-bromo-6-methylpyridin-2-yl)-2-(difluoromethyl)phenyl]sulfanyl}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C19H12BrFN4O2/c20-14-9-23-19(24-10-14)27-17-13(8-21)6-7-22-16(17)18-25-15(11-26-18)12-4-2-1-3-5-12/h1-7,9-11H,8H2 | AIIBUDDKXJFQQK-UHFFFAOYSA-N | FCC1=CC=NC(C2=NC(=CO2)C2=CC=CC=C2)=C1OC1=NC=C(Br)C=N1 | C19H12BrFN4O2 | null | null | 5-bromo-2-{[4-(fluoromethyl)-2-(4-phenyl-1,3-oxazol-2-yl)pyridin-3-yl]oxy}pyrimidine | null | null | null |
InChI=1S/C20H20O6/c21-19(23-15-7-3-1-4-8-15)25-17-11-13-18(14-12-17)26-20(22)24-16-9-5-2-6-10-16/h1-10,17-18H,11-14H2 | AIIDFBJBHWCVBU-UHFFFAOYSA-N | O=C(OC1CCC(CC1)OC(=O)OC1=CC=CC=C1)OC1=CC=CC=C1 | C20H20O6 | O=C(OC1CCC(CC1)OC(=O)OC1=CC=CC=C1)OC1=CC=CC=C1 | null | 4-[(phenoxycarbonyl)oxy]cyclohexyl phenyl carbonate | null | null | null |
InChI=1S/C12H14Cl2O2/c1-2-3-6-16-12(15)8-9-7-10(13)4-5-11(9)14/h4-5,7H,2-3,6,8H2,1H3 | AIIFPBQNLOFTBU-UHFFFAOYSA-N | CCCCOC(=O)CC1=C(Cl)C=CC(Cl)=C1 | C12H14Cl2O2 | null | null | butyl 2-(2,5-dichlorophenyl)acetate | null | null | null |
InChI=1S/C19H19ClN8O3/c1-4-30-16-7-5-6-15(27-19(29)26(3)24-25-27)13(16)11-31-17-10-21-18(8-14(17)20)28-22-9-12(2)23-28/h5-10H,4,11H2,1-3H3 | AIIILYYBJMBGPT-UHFFFAOYSA-N | CCOC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=CN=C(C=C1Cl)N1N=CC(C)=N1 | C19H19ClN8O3 | null | null | 1-[2-({[4-chloro-6-(4-methyl-2H-1,2,3-triazol-2-yl)pyridin-3-yl]oxy}methyl)-3-ethoxyphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C20H21FN6O3S2/c1-12-16-17(27-8-3-11-32(27,29)30)23-18(19-22-13(2)24-31-19)26(16)10-9-25(12)20(28)14-4-6-15(21)7-5-14/h4-7,12H,3,8-11H2,1-2H3/t12-/m1/s1 | AIIJBOJAWRUCOE-GFCCVEGCSA-N | C[C@@H]1C2=C(N=C(N2CCN1C(=O)C3=CC=C(C=C3)F)C4=NC(=NS4)C)N5CCCS5(=O)=O | C20H21FN6O3S2 | CC1C2=C(N=C(N2CCN1C(=O)C3=CC=C(C=C3)F)C4=NC(=NS4)C)N5CCCS5(=O)=O | [(8R)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-8-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-(4-fluorophenyl)methanone | 2-[(8R)-7-(4-fluorobenzoyl)-8-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-5H,6H,7H,8H-imidazo[1,5-a]pyrazin-1-yl]-1λ⁶,2-thiazolidine-1,1-dione | null | null | null |
InChI=1S/C19H17ClF3IN4O4S/c1-3-27(16(29)11-7-5-6-8-13(11)32-10-19(21,22)23)15-17(33(30,31)4-2)28-9-12(24)14(20)25-18(28)26-15/h5-9H,3-4,10H2,1-2H3 | AIILEWAJKKTGHM-UHFFFAOYSA-N | CCN(C(=O)C1=C(OCC(F)(F)F)C=CC=C1)C1=C(N2C=C(I)C(Cl)=NC2=N1)[S](=O)(=O)CC | C19H17ClF3IN4O4S | null | null | N-[7-chloro-3-(ethanesulfonyl)-6-iodoimidazo[1,2-a]pyrimidin-2-yl]-N-ethyl-2-(2,2,2-trifluoroethoxy)benzamide | null | null | null |
InChI=1S/C21H21F3N2O3/c1-12-19(15(20(27)29-4)8-13-6-5-7-25-11-13)14-9-18(28-3)16(21(22,23)24)10-17(14)26(12)2/h5-7,9-11,15H,8H2,1-4H3 | AIILQLADWGWOND-UHFFFAOYSA-N | COC(=O)C(CC1=CN=CC=C1)C1=C(C)N(C)C2=CC(=C(OC)C=C12)C(F)(F)F | C21H21F3N2O3 | COC(=O)C(CC1=CN=CC=C1)C1=C(C)N(C)C2=CC(=C(OC)C=C12)C(F)(F)F | methyl 2-[5-methoxy-1,2-dimethyl-6-(trifluoromethyl)indol-3-yl]-3-pyridin-3-ylpropanoate | methyl 2-[5-methoxy-1,2-dimethyl-6-(trifluoromethyl)-1H-indol-3-yl]-3-(pyridin-3-yl)propanoate | {"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004196","CHEMONTID:0004197","CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0000324","CHEMONTID:0000089","CHEMONTID:0002809","CHEMONTID:0003416","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0001137","CHEMONTID:0001831","CHEMONTID:0000278","CHEMONTID:000... | {"us":2} | null |
InChI=1S/C25H19ClF4N4O/c26-18-6-10-21(11-7-18)34-23(25(28,29)30)22(15-32-34)24(35)33(14-12-20-3-1-2-13-31-20)16-17-4-8-19(27)9-5-17/h1-11,13,15H,12,14,16H2 | AIINPQXCSYNAAI-UHFFFAOYSA-N | FC1=CC=C(CN(CCC2=CC=CC=N2)C(=O)C2=C(N(N=C2)C2=CC=C(Cl)C=C2)C(F)(F)F)C=C1 | C25H19ClF4N4O | C1=CC=NC(=C1)CCN(CC2=CC=C(C=C2)F)C(=O)C3=C(N(N=C3)C4=CC=C(C=C4)Cl)C(F)(F)F | 1-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]-N-(2-pyridin-2-ylethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide | 1-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]-N-[2-(pyridin-2-yl)ethyl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide | {"alternativeParents":["CHEMONTID:0004206","CHEMONTID:0001099","CHEMONTID:0001100","CHEMONTID:0000089","CHEMONTID:0001030","CHEMONTID:0001031","CHEMONTID:0003890","CHEMONTID:0001664","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0004150","CHEMONTID:0003940","CHEMONTID:0001516","CHEMONTID:0001517","CHEMONTID:000027... | null | null |
InChI=1S/C22H17F6N3O/c23-21(24,25)16-10-8-15(9-11-16)18(19-17(22(26,27)28)7-4-12-29-19)31-20(32)30-13-14-5-2-1-3-6-14/h1-12,18H,13H2,(H2,30,31,32)/t18-/m0/s1 | AIIPMEOMYINYGS-SFHVURJKSA-N | C1=CC=C(C=C1)CNC(=O)N[C@@H](C2=CC=C(C=C2)C(F)(F)F)C3=C(C=CC=N3)C(F)(F)F | C22H17F6N3O | C1=CC=C(C=C1)CNC(=O)NC(C2=CC=C(C=C2)C(F)(F)F)C3=C(C=CC=N3)C(F)(F)F | 1-benzyl-3-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea | 3-benzyl-1-[(S)-[4-(trifluoromethyl)phenyl][3-(trifluoromethyl)pyridin-2-yl]methyl]urea | {"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000089","CHEMONTID:0004144","CHEMONTID:0000517","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:0001027"],"substituents":["Trifluoromethylbenzene","Pyridine","Heteroaromatic compo... | {"jp":1,"wo":1,"us":2} | null |
InChI=1S/C20H17ClF7NOS/c1-11(2)30-15-8-29-7-14(21)16(15)17(9-31-10-17)12-4-3-5-13(6-12)18(22,19(23,24)25)20(26,27)28/h3-8,11H,9-10H2,1-2H3 | AIIVCZBSRXRCQG-UHFFFAOYSA-N | CC(C)OC1=CN=CC(Cl)=C1C1(CSC1)C1=CC(=CC=C1)C(F)(C(F)(F)F)C(F)(F)F | C20H17ClF7NOS | null | null | 3-chloro-4-{3-[3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]thietan-3-yl}-5-(propan-2-yloxy)pyridine | null | null | null |
InChI=1S/2C12H27N.C10H9BrO5/c2*1-4-7-10-13(11-8-5-2)12-9-6-3;1-16-7-3-2-5(11)4-6(7)8(9(12)13)10(14)15/h2*4-12H2,1-3H3;2-4,8H,1H3,(H,12,13)(H,14,15) | AIIWANLCRCHMRL-UHFFFAOYSA-N | CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.COC1=C(C=C(Br)C=C1)C(C(O)=O)C(O)=O | C34H63BrN2O5 | null | null | 2-(5-bromo-2-methoxyphenyl)propanedioic acid; bis(tributylamine) | null | null | null |
InChI=1S/C61H36N4O/c1-2-17-38(18-3-1)59-62-60(64-61(63-59)52-35-39-19-5-7-22-42(39)45-25-10-11-26-46(45)52)49-29-15-28-48-51-34-40-20-6-9-24-44(40)56(58(51)66-57(48)49)41-32-33-55-50(36-41)47-27-12-13-30-54(47)65(55)53-31-14-21-37-16-4-8-23-43(37)53/h1-36H | AIIWIOKVWZYAPP-UHFFFAOYSA-N | O1C2=C(C=CC=C2C2=CC3=CC=CC=C3C(=C12)C1=CC=C2N(C3=CC=CC=C3C2=C1)C1=CC=CC2=C1C=CC=C2)C1=NC(=NC(=N1)C1=C2C=CC=CC2=C2C=CC=CC2=C1)C1=CC=CC=C1 | C61H36N4O | null | null | 9-(naphthalen-1-yl)-3-{15-[4-(phenanthren-9-yl)-6-phenyl-1,3,5-triazin-2-yl]-17-oxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁶]heptadeca-1,3,5,7,9,11,13,15-octaen-2-yl}-9H-carbazole | null | null | null |
InChI=1S/C20H17F2NO6S/c1-11-6-7-14(13-4-3-5-15(8-13)19(21)22)9-16(11)20(23(26)27)17(24)10-30(28,29)12(2)18(20)25/h3-9,12,19H,10H2,1-2H3 | AIJHFLWQHAVFOY-UHFFFAOYSA-N | CC1C(=O)C(C(=O)C[S]1(=O)=O)(C1=CC(=CC=C1C)C1=CC(=CC=C1)C(F)F)[N](=O)=O | C20H17F2NO6S | null | null | 4-[3'-(difluoromethyl)-4-methyl-[1,1'-biphenyl]-3-yl]-2-methyl-4-nitro-1λ⁶-thiane-1,1,3,5-tetrone | null | null | null |
InChI=1S/C11H15F3N2O2/c12-7(13)5-16-10(18)8-6(4-15-9(8)17)11(14)2-1-3-11/h6-8H,1-5H2,(H,15,17)(H,16,18) | AIJHUARHNFLBRA-UHFFFAOYSA-N | FC(F)CNC(=O)C1C(CNC1=O)C1(F)CCC1 | C11H15F3N2O2 | null | null | N-(2,2-difluoroethyl)-4-(1-fluorocyclobutyl)-2-oxopyrrolidine-3-carboxamide | null | null | null |
InChI=1S/C30H20N2/c31-19-13-16-30-28(17-19)26-11-5-6-12-29(26)32(30)20-14-15-25-23-9-2-1-7-21(23)22-8-3-4-10-24(22)27(25)18-20/h1-18H,31H2 | AIJIWEUNKHGZNM-UHFFFAOYSA-N | NC1=CC=C2N(C3=CC=CC=C3C2=C1)C1=CC2=C3C=CC=CC3=C3C=CC=CC3=C2C=C1 | C30H20N2 | C1=CC=C2C(=C1)C3=C(C=C(C=C3)N4C5=C(C=C(C=C5)N)C6=CC=CC=C64)C7=CC=CC=C27 | 9-triphenylen-2-ylcarbazol-3-amine | 9-(triphenylen-2-yl)-9H-carbazol-3-amine | null | null | null |
InChI=1S/C25H21BrF2N4O2/c1-14-10-19(18-11-16(27)8-9-21(18)26)22(28)12-24(14)34-13-20-17(15-6-7-15)4-3-5-23(20)32-25(33)31(2)29-30-32/h3-5,8-12,15H,6-7,13H2,1-2H3 | AIJJZSQTUMSLIS-UHFFFAOYSA-N | CN1N=NN(C1=O)C1=C(COC2=C(C)C=C(C(F)=C2)C2=C(Br)C=CC(F)=C2)C(=CC=C1)C1CC1 | C25H21BrF2N4O2 | null | null | 1-{2-[({2'-bromo-2,5'-difluoro-5-methyl-[1,1'-biphenyl]-4-yl}oxy)methyl]-3-cyclopropylphenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C9H13NO/c1-3-8-6-5-7-10(8)9(11)4-2/h3-4,8H,1-2,5-7H2/t8-/m1/s1 | AIJRKULLEKRSQK-MRVPVSSYSA-N | C=C[C@@H]1CCCN1C(=O)C=C | C9H13NO | C=CC1CCCN1C(=O)C=C | 1-[(2S)-2-ethenylpyrrolidin-1-yl]prop-2-en-1-one | 1-[(2S)-2-ethenylpyrrolidin-1-yl]prop-2-en-1-one | null | null | null |
InChI=1S/C14H28O2Si/c1-12(9-8-10-13(2)15)11-16-17(6,7)14(3,4)5/h9H,8,10-11H2,1-7H3/b12-9+ | AIJVFBRWMJKHEB-FMIVXFBMSA-N | CC(=O)CC/C=C(\C)/CO[Si](C)(C)C(C)(C)C | C14H28O2Si | CC(=O)CCC=C(C)CO[Si](C)(C)C(C)(C)C | (E)-7-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-5-en-2-one | (5E)-6-{[(tert-butyldimethylsilyl)oxy]methyl}hept-5-en-2-one | {"alternativeParents":["CHEMONTID:0003200","CHEMONTID:0000118","CHEMONTID:0003998","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0004479","intermediateNodes":["CHEMONTID:0004445"],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic acyclic compounds","subclass":"CHEMONTID:0003194","substi... | null | null |
InChI=1S/C54H79N11O15/c1-28(2)20-34(55)46(71)60-41(24-32-25-57-35-15-11-10-14-33(32)35)51(76)62-38(21-29(3)4)48(73)63-40(23-31-12-8-7-9-13-31)50(75)61-39(22-30(5)6)49(74)64-43(27-67)53(78)65-42(26-66)52(77)58-36(16-18-44(56)68)47(72)59-37(54(79)80)17-19-45(69)70/h7-15,25,28-30,34,36-43,57,66-67H,16-24,26-27,55H2,1-6H3,... | AIJVGNAJGVWSDX-BVJLKCAWSA-N | CC(C)C[C@H](N)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O | C54H79N11O15 | null | null | (2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-methylpentanamido]-3-(1H-indol-3-yl)propanamido]-4-methylpentanamido]-3-phenylpropanamido]-4-methylpentanamido]-3-hydroxypropanamido]-3-hydroxypropanamido]-4-carbamoylbutanamido]pentanedioic acid | null | null | null |
InChI=1S/C19H18BrN3O2/c1-4-23-19(25)17(18(24)11(3)22-23)16-12-6-5-7-15(20)13(12)8-10(2)14(16)9-21/h5-7,10,24H,4,8H2,1-3H3 | AIJVMPUEBRRHBX-UHFFFAOYSA-N | CCN1N=C(C)C(O)=C(C1=O)C1=C(C#N)C(C)CC2=C(Br)C=CC=C12 | C19H18BrN3O2 | null | null | 5-bromo-1-(2-ethyl-5-hydroxy-6-methyl-3-oxo-2,3-dihydropyridazin-4-yl)-3-methyl-3,4-dihydronaphthalene-2-carbonitrile | null | null | null |
InChI=1S/C18H20NO4/c1-11-14(17(20)22-4)16(13-9-7-6-8-10-13)15(18(21)23-5)12(2)19(11)3/h6-10H,1-5H3/q+1 | AIKFLJZDINLPSA-UHFFFAOYSA-N | CC1=C(C(=C(C(=[N+]1C)C)C(=O)OC)C2=CC=CC=C2)C(=O)OC | C18H20NO4 | CC1=C(C(=C(C(=[N+]1C)C)C(=O)OC)C2=CC=CC=C2)C(=O)OC | dimethyl 1,2,6-trimethyl-4-phenylpyridin-1-ium-3,5-dicarboxylate | 3,5-bis(methoxycarbonyl)-1,2,6-trimethyl-4-phenylpyridin-1-ium | null | null | null |
InChI=1S/C22H17ClF4N4O4/c1-11-7-13(20(35-11)22(25,26)27)12-8-15(23)19(9-16(12)24)34-10-14-17(5-4-6-18(14)33-3)31-21(32)30(2)28-29-31/h4-9H,10H2,1-3H3 | AIKMVRATACLGRA-UHFFFAOYSA-N | COC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=CC(F)=C(C=C1Cl)C1=C(OC(C)=C1)C(F)(F)F | C22H17ClF4N4O4 | COC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=CC(F)=C(C=C1Cl)C1=C(OC(C)=C1)C(F)(F)F | null | 1-[2-({2-chloro-5-fluoro-4-[5-methyl-2-(trifluoromethyl)furan-3-yl]phenoxy}methyl)-3-methoxyphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C54H32O/c1-3-12-33(13-4-1)49-44-20-10-9-19-42(44)47-32-38(27-28-45(47)50(49)34-14-5-2-6-15-34)39-30-31-43(41-18-8-7-17-40(39)41)46-29-26-37-25-24-36-23-22-35-16-11-21-48-51(35)52(36)53(37)54(46)55-48/h1-32H | AIKODMWVCVOPCU-UHFFFAOYSA-N | O1C2=CC=CC3=C2C2=C4C1=C(C=CC4=CC=C2C=C3)C1=CC=C(C2=CC3=C4C=CC=CC4=C(C4=CC=CC=C4)C(C4=CC=CC=C4)=C3C=C2)C2=C1C=CC=C2 | C54H32O | O1C2=CC=CC3=C2C2=C4C1=C(C=CC4=CC=C2C=C3)C1=CC=C(C2=CC3=C4C=CC=CC4=C(C4=CC=CC=C4)C(C4=CC=CC=C4)=C3C=C2)C2=C1C=CC=C2 | null | 2-[4-(9,10-diphenylphenanthren-3-yl)naphthalen-1-yl]-19-oxapentacyclo[13.3.1.0⁵,¹⁸.0⁸,¹⁷.0¹¹,¹⁶]nonadeca-1,3,5,7,9,11(16),12,14,17-nonaene | null | null | null |
InChI=1S/C40H72N10O15S/c1-7-20(5)30(38(62)48-28(18-66)37(61)44-24(40(64)65)13-19(3)4)50-39(63)31(21(6)8-2)49-36(60)27(17-53)47-35(59)26(16-52)46-33(57)23(14-29(54)55)43-34(58)25(15-51)45-32(56)22(42)11-9-10-12-41/h19-28,30-31,51-53,66H,7-18,41-42H2,1-6H3,(H,43,58)(H,44,61)(H,45,56)(H,46,57)(H,47,59)(H,48,62)(H,49,60)(H... | AIKPTZHLEDWLLJ-LINBQORCSA-N | CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCCN)[C@@H](C)CC)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(O)=O | C40H72N10O15S | null | null | (2S)-2-[(2R)-2-[(2S,3S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-3-carboxy-2-[(2S)-2-[(2S)-2,6-diaminohexanamido]-3-hydroxypropanamido]propanamido]-3-hydroxypropanamido]-3-hydroxypropanamido]-3-methylpentanamido]-3-methylpentanamido]-3-sulfanylpropanamido]-4-methylpentanoic acid | null | null | null |
InChI=1S/C24H33N3O2S/c1-17-10-12-19(13-11-17)30(28,29)26-25-22-16-24-20-7-3-2-6-18(20)14-15-27(24)23-9-5-4-8-21(22)23/h10-13,21,23-24,26H,2-9,14-16H2,1H3 | AIKWPZFOFLBPDJ-UHFFFAOYSA-N | CC1=CC=C(C=C1)[S](=O)(=O)NN=C1CC2N(CCC3=C2CCCC3)C2CCCCC12 | C24H33N3O2S | null | null | N'-{1H,2H,3H,4H,4aH,6H,7H,8H,9H,10H,11H,11bH,12H,13H,13aH-isoquinolino[2,1-a]quinolin-13-ylidene}-4-methylbenzene-1-sulfonohydrazide | null | null | null |
InChI=1S/C15H21ClO3/c1-2-6-15(17)19-14(11-16)12-18-10-9-13-7-4-3-5-8-13/h3-5,7-8,14H,2,6,9-12H2,1H3/t14-/m1/s1 | AIKWYVKPEVGFIV-CQSZACIVSA-N | CCCC(=O)O[C@H](CCl)COCCC1=CC=CC=C1 | C15H21ClO3 | null | null | (2S)-1-chloro-3-(2-phenylethoxy)propan-2-yl butanoate | null | null | null |
InChI=1S/C19H15N7O3S2/c27-31(28,19-20-11-21-26-19)22-10-17-25-24-16(29-17)9-18-23-14-7-6-13(8-15(14)30-18)12-4-2-1-3-5-12/h1-8,11,22H,9-10H2,(H,20,21,26) | AILBOERYKOXIPM-UHFFFAOYSA-N | O=[S](=O)(NCC1=NN=C(CC2=NC3=CC=C(C=C3S2)C2=CC=CC=C2)O1)C1=NN=CN1 | C19H15N7O3S2 | C1=CC=C(C=C1)C2=CC3=C(C=C2)N=C(S3)CC4=NN=C(O4)CNS(=O)(=O)C5=NC=NN5 | N-[[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]-1H-1,2,4-triazole-5-sulfonamide | N-({5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl}methyl)-4H-1,2,4-triazole-3-sulfonamide | {"intermediateNodes":[],"alternativeParents":["CHEMONTID:0001585","CHEMONTID:0002279","CHEMONTID:0000099","CHEMONTID:0000095","CHEMONTID:0004144","CHEMONTID:0003137","CHEMONTID:0002925","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"substituents... | {"ep":2,"us":2} | null |
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