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/C30H43ClN6O4S/c1-4-5-27(38)33-24(17-28-34-23-7-6-22(31)16-26(23)42-28)30(40)35-25(21-8-14-41-15-9-21)18-32-29(39)20(2)19-37-12-10-36(3)11-13-37/h6-7,16,21,24-25H,2,4-5,8-15,17-19H2,1,3H3,(H,32,39)(H,33,38)(H,35,40)/t24-,25+/m0/s1 | AUAYJOXHHPSLDZ-LOSJGSFVSA-N | CCCC(=O)N[C@@H](CC1=NC2=CC=C(Cl)C=C2S1)C(=O)N[C@H](CNC(=O)C(=C)CN1CCN(C)CC1)C1CCOCC1 | C30H43ClN6O4S | CCCC(=O)NC(CC1=NC2=CC=C(Cl)C=C2S1)C(=O)NC(CNC(=O)C(=C)CN1CCN(C)CC1)C1CCOCC1 | null | N-[(1S)-2-(6-chloro-1,3-benzothiazol-2-yl)-1-{[(1S)-2-{2-[(4-methylpiperazin-1-yl)methyl]prop-2-enamido}-1-(oxan-4-yl)ethyl]carbamoyl}ethyl]butanamide | null | null | null |
InChI=1S/C39H70N16O13/c1-18(2)28(53-33(63)24(17-56)52-30(60)20(40)10-12-26(41)58)35(65)54-29(19(3)57)36(66)55-16-6-9-25(55)34(64)50-22(11-13-27(42)59)32(62)49-21(7-4-14-47-38(43)44)31(61)51-23(37(67)68)8-5-15-48-39(45)46/h18-25,28-29,56-57H,4-17,40H2,1-3H3,(H2,41,58)(H2,42,59)(H,49,62)(H,50,64)(H,51,61)(H,52,60)(H,53,6... | AUBCJVLCLVGAMV-ZLGCLNAISA-N | CC(C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O | C39H70N16O13 | null | null | (2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-carbamoylbutanamido]-3-hydroxypropanamido]-3-methylbutanamido]-3-hydroxybutanoyl]pyrrolidin-2-yl]formamido}-4-carbamoylbutanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanoic acid | null | null | null |
InChI=1S/C25H29Cl3FNS2/c1-4-5-6-7-17(2)12-18(3)32-25(30-22-14-19(26)13-20(27)15-22)10-11-31-24-16-21(29)8-9-23(24)28/h8-11,13-18H,4-7,12H2,1-3H3/b11-10+,30-25? | AUBDLUADLTZBAW-AVEQHVOCSA-N | CCCCCC(C)CC(C)SC(\C=C\SC1=C(Cl)C=CC(F)=C1)=NC1=CC(Cl)=CC(Cl)=C1 | C25H29Cl3FNS2 | null | null | (2E)-3-[(2-chloro-5-fluorophenyl)sulfanyl]-N-(3,5-dichlorophenyl)-1-[(4-methylnonan-2-yl)sulfanyl]prop-2-en-1-imine | null | null | null |
InChI=1S/C39H67N13O13/c1-18(2)15-25(33(59)45-17-28(54)52-14-8-10-26(52)36(62)46-20(5)31(57)47-21(6)38(64)65)50-37(63)30(19(3)4)51-35(61)23(9-7-13-44-39(42)43)49-34(60)24(11-12-27(41)53)48-32(58)22(40)16-29(55)56/h18-26,30H,7-17,40H2,1-6H3,(H2,41,53)(H,45,59)(H,46,62)(H,47,57)(H,48,58)(H,49,60)(H,50,63)(H,51,61)(H,55,56... | AUBFLEFVNLNEKT-HTXFTDKSSA-N | CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CC(O)=O)C(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(O)=O | C39H67N13O13 | null | null | (3S)-3-amino-3-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(1S)-1-({2-[(2S)-2-{[(1S)-1-{[(1S)-1-carboxyethyl]carbamoyl}ethyl]carbamoyl}pyrrolidin-1-yl]-2-oxoethyl}carbamoyl)-3-methylbutyl]carbamoyl}-2-methylpropyl]carbamoyl}butyl]carbamoyl}-3-carbamoylpropyl]carbamoyl}propanoic acid | null | null | null |
InChI=1S/C21H23F5N8OS/c1-5-17(29-28-13(3)14-9-27-33(11-21(24,25)26)18(14)19(22)23)36-10-15-12(2)7-6-8-16(15)34-20(35)32(4)30-31-34/h6-9,19H,5,10-11H2,1-4H3 | AUBKELXYCZXDTB-UHFFFAOYSA-N | CCC(SCC1=C(C=CC=C1C)N1N=NN(C)C1=O)=NN=C(C)C1=C(C(F)F)N(CC(F)(F)F)N=C1 | C21H23F5N8OS | null | null | 1-[2-({[1-(2-{1-[5-(difluoromethyl)-1-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]ethylidene}hydrazin-1-ylidene)propyl]sulfanyl}methyl)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C18H28N2O2/c1-4-14-8-7-9-15(17(14)21)12-19-16(13(2)3)18(22)20-10-5-6-11-20/h7-9,13,16,19,21H,4-6,10-12H2,1-3H3/t16-/m0/s1 | AUBNPGJMXPSBEC-INIZCTEOSA-N | CCC1=CC=CC(CN[C@@H](C(C)C)C(=O)N2CCCC2)=C1O | C18H28N2O2 | null | null | (2S)-2-{[(3-ethyl-2-hydroxyphenyl)methyl]amino}-3-methyl-1-(pyrrolidin-1-yl)butan-1-one | null | null | null |
InChI=1S/C10H8BrN3/c11-8-2-4-9(5-3-8)14-10-12-6-1-7-13-10/h1-7H,(H,12,13,14) | AUBOUHTXGOHZQV-UHFFFAOYSA-N | C1=CN=C(N=C1)NC2=CC=C(C=C2)Br | C10H8BrN3 | C1=CN=C(N=C1)NC2=CC=C(C=C2)Br | N-(4-bromophenyl)pyrimidin-2-amine | N-(4-bromophenyl)pyrimidin-2-amine | {"intermediateNodes":[],"alternativeParents":["CHEMONTID:0001098","CHEMONTID:0001262","CHEMONTID:0001029","CHEMONTID:0004144","CHEMONTID:0002451","CHEMONTID:0004139","CHEMONTID:0001515","CHEMONTID:0004150"],"substituents":["Aniline or substituted anilines","Aminopyrimidine","Bromobenzene","Halobenzene","Aryl bromide","... | {"jp":4,"wo":1,"cn":3,"ep":15,"ca":8,"us":13} | null |
InChI=1S/C25H23N3O7/c29-22(35-16-17-8-10-19(11-9-17)28(32)33)15-27-21(13-12-20-7-4-14-34-20)23(25(27)31)26-24(30)18-5-2-1-3-6-18/h1-11,14,21,23H,12-13,15-16H2,(H,26,30)/t21-,23+/m1/s1 | AUBPKJNWLMRTGX-GGAORHGYSA-N | C1=CC=C(C=C1)C(=O)N[C@H]2[C@H](N(C2=O)CC(=O)OCC3=CC=C(C=C3)[N+](=O)[O-])CCC4=CC=CO4 | C25H23N3O7 | C1=CC=C(C=C1)C(=O)NC2C(N(C2=O)CC(=O)OCC3=CC=C(C=C3)[N+](=O)[O-])CCC4=CC=CO4 | (4-nitrophenyl)methyl 2-[(2R,3S)-3-benzamido-2-[2-(furan-2-yl)ethyl]-4-oxoazetidin-1-yl]acetate | (4-nitrophenyl)methyl 2-[(2R,3S)-3-benzamido-2-[2-(furan-2-yl)ethyl]-4-oxoazetidin-1-yl]acetate | null | null | null |
InChI=1S/C54H82N14O17/c1-7-26(4)41(50(81)68-43(28(6)73)52(83)62-37(47(78)65-40(25(2)3)53(84)85)20-30-21-59-34-12-9-8-11-32(30)34)66-49(80)39(24-71)64-45(76)35(13-10-18-58-54(56)57)60-51(82)42(27(5)72)67-46(77)36(19-29-14-16-31(74)17-15-29)61-48(79)38(23-70)63-44(75)33(55)22-69/h8-9,11-12,14-17,21,25-28,33,35-43,59,69-7... | AUBQKEBNRVWDGG-LRPUBDACSA-N | CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CO)[C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](C(C)C)C(O)=O | C54H82N14O17 | null | null | (2S)-2-[(2S)-2-[(2S,3R)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-3-hydroxypropanamido]-3-(4-hydroxyphenyl)propanamido]-3-hydroxybutanamido]-5-carbamimidamidopentanamido]-3-hydroxypropanamido]-3-methylpentanamido]-3-hydroxybutanamido]-3-(1H-indol-3-yl)propanamido]-3-met... | null | null | null |
InChI=1S/C36H48N2O8/c1-6-9-17-37(26(10-7-2)11-8-3)35(41)23(4)38-21-29(25-13-12-24-16-18-45-30(24)19-25)33(36(42)43)34(38)28-15-14-27(44-5)20-31(28)46-22-32(39)40/h12-16,18-20,23,26,29,33-34H,6-11,17,21-22H2,1-5H3,(H,39,40)(H,42,43)/t23?,29-,33-,34+/m1/s1 | AUBRXUGUDDKLAA-HSGVKXMZSA-N | CCCCN(C(CCC)CCC)C(=O)C(C)N1C[C@@H]([C@H]([C@@H]1C1=C(OCC(O)=O)C=C(OC)C=C1)C(O)=O)C1=CC=C2C=COC2=C1 | C36H48N2O8 | null | null | (2R,3R,4S)-4-(1-benzofuran-6-yl)-1-{1-[butyl(heptan-4-yl)carbamoyl]ethyl}-2-[2-(carboxymethoxy)-4-methoxyphenyl]pyrrolidine-3-carboxylic acid | null | null | null |
InChI=1S/C31H28F3N5O5/c32-31(33,34)43-25-4-2-1-3-23(25)27-24(28(44-38-27)17-5-6-17)16-42-22-11-20-8-9-21(12-22)39(20)26-10-7-18(13-35-26)29-36-14-19(15-37-29)30(40)41/h1-4,7,10,13-15,17,20-22H,5-6,8-9,11-12,16H2,(H,40,41)/t20-,21+,22+ | AUBXESYFMINUIB-ZBYYUNFXSA-N | [H][C@]12CC[C@]([H])(C[C@@H](C1)OCC1=C(ON=C1C1=C(OC(F)(F)F)C=CC=C1)C1CC1)N2C1=CC=C(C=N1)C1=NC=C(C=N1)C(O)=O | C31H28F3N5O5 | null | null | 2-{6-[(1R,3R,5S)-3-({5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl}methoxy)-8-azabicyclo[3.2.1]octan-8-yl]pyridin-3-yl}pyrimidine-5-carboxylic acid | null | null | null |
InChI=1S/C19H32N8O8/c1-8(2)15(18(34)35)26-16(32)10(4-14(30)31)25-12(28)6-23-17(33)11-3-9(24-19(21)22)7-27(11)13(29)5-20/h8-11,15H,3-7,20H2,1-2H3,(H,23,33)(H,25,28)(H,26,32)(H,30,31)(H,34,35)(H4,21,22,24)/t9-,10+,11-,15+/m1/s1 | AUCACCTUCYSVMY-RSQPEXBXSA-N | CC(C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H]1C[C@H](CN1C(=O)CN)NC(N)=N)C(O)=O | C19H32N8O8 | null | null | (2S)-2-[(2S)-2-(2-{[(2R,4R)-1-(2-aminoacetyl)-4-carbamimidamidopyrrolidin-2-yl]formamido}acetamido)-3-carboxypropanamido]-3-methylbutanoic acid | null | null | null |
InChI=1S/C20H27N3O5S/c1-13(2)23-19(25)17(16(12-22-23)28-29(26,27)20(4,5)6)18(24)21-11-15-9-7-14(3)8-10-15/h7-10,12-13H,11H2,1-6H3,(H,21,24) | AUCBQBRGSLFFHL-UHFFFAOYSA-N | CC(C)N1N=CC(O[S](=O)(=O)C(C)(C)C)=C(C(=O)NCC2=CC=C(C)C=C2)C1=O | C20H27N3O5S | null | null | 5-{[(4-methylphenyl)methyl]carbamoyl}-6-oxo-1-(propan-2-yl)-1,6-dihydropyridazin-4-yl 2-methylpropane-2-sulfonate | null | null | null |
InChI=1S/C16H20OSi/c1-14(15-10-6-4-7-11-15)17-18(2,3)16-12-8-5-9-13-16/h4-14H,1-3H3/t14-/m0/s1 | AUCGLAJNOOADBH-AWEZNQCLSA-N | C[C@@H](C1=CC=CC=C1)O[Si](C)(C)C2=CC=CC=C2 | C16H20OSi | CC(C1=CC=CC=C1)O[Si](C)(C)C2=CC=CC=C2 | dimethyl-phenyl-[(1S)-1-phenylethoxy]silane | dimethyl(phenyl)[(1S)-1-phenylethoxy]silane | null | null | null |
InChI=1S/C18H10F6N4O3S2/c1-33(30,31)16-14(25-13-4-2-9(6-28(13)16)17(19,20)21)11-8-27-7-10(32-18(22,23)24)3-5-12(27)26-15(11)29/h2-8H,1H3 | AUCHZFHJCTVDOQ-UHFFFAOYSA-N | C[S](=O)(=O)C1=C(N=C2C=CC(=CN12)C(F)(F)F)C1=CN2C=C(SC(F)(F)F)C=CC2=NC1=O | C18H10F6N4O3S2 | null | null | 3-[3-methanesulfonyl-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-7-[(trifluoromethyl)sulfanyl]-2H-pyrido[1,2-a]pyrimidin-2-one | null | null | null |
InChI=1S/C16H22N4O3S2/c1-6-11-13(24-15(19-11)16(2,3)4)14(21)20-12-9-10(7-8-18-12)25(22,23)17-5/h7-9,17H,6H2,1-5H3,(H,18,20,21) | AUCULRQICXRBEB-UHFFFAOYSA-N | CCC1=C(SC(=N1)C(C)(C)C)C(=O)NC1=CC(=CC=N1)[S](=O)(=O)NC | C16H22N4O3S2 | CCC1=C(SC(=N1)C(C)(C)C)C(=O)NC1=CC(=CC=N1)S(=O)(=O)NC | null | 2-tert-butyl-4-ethyl-N-[4-(methylsulfamoyl)pyridin-2-yl]-1,3-thiazole-5-carboxamide | null | null | null |
InChI=1S/C21H26N4O4S.HI/c1-15-2-8-18(9-3-15)30(27,28)24-19(21(26)25-10-12-29-13-11-25)14-16-4-6-17(7-5-16)20(22)23;/h2-9,19,24H,10-14H2,1H3,(H3,22,23);1H | AUCXDFGKDGPNIH-UHFFFAOYSA-N | I.CC1=CC=C(C=C1)[S](=O)(=O)NC(CC1=CC=C(C=C1)C(N)=N)C(=O)N1CCOCC1 | C21H27IN4O4S | null | null | 4-[2-(4-methylbenzenesulfonamido)-3-(morpholin-4-yl)-3-oxopropyl]benzene-1-carboximidamide hydroiodide | null | null | null |
InChI=1S/C9H12O3/c1-11-8-3-7(6-10)4-9(5-8)12-2/h3-5,10H,6H2,1-2H3/i6D2 | AUDBREYGQOXIFT-NCYHJHSESA-N | [2H]C([2H])(C1=CC(=CC(=C1)OC)OC)O | C9H12O3 | COC1=CC(=CC(=C1)CO)OC | dideuterio-(3,5-dimethoxyphenyl)methanol | (3,5-dimethoxyphenyl)(²H₂)methanol | {"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0000033","CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0000286","CHEMONTID:0004150","CHEMONTID:0003073"],"directParent":"CHEMONTID:0004111","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic compounds","subclass":... | null | null |
InChI=1S/C17H28O3Si/c1-8-16(3,4)19-21(18-7,20-17(5,6)9-2)15-13-11-10-12-14-15/h1-2,15H,10-14H2,3-7H3 | AUDCXOJPNWFZCK-UHFFFAOYSA-N | CC(C)(C#C)O[Si](C1CCCCC1)(OC)OC(C)(C)C#C | C17H28O3Si | CC(C)(C#C)O[Si](C1CCCCC1)(OC)OC(C)(C)C#C | cyclohexyl-methoxy-bis(2-methylbut-3-yn-2-yloxy)silane | cyclohexyl(methoxy)bis[(2-methylbut-3-yn-2-yl)oxy]silane | null | null | null |
InChI=1S/C26H32N2O6S/c1-4-6-7-16-28-23(9-5-2)27-17-20(26(28)31)25(30)24-21(29)10-8-11-22(24)34-35(32,33)19-14-12-18(3)13-15-19/h12-15,17H,4-11,16H2,1-3H3 | AUDDSOVPBPOXLW-UHFFFAOYSA-N | CCCCCN1C(CCC)=NC=C(C(=O)C2=C(CCCC2=O)O[S](=O)(=O)C2=CC=C(C)C=C2)C1=O | C26H32N2O6S | null | null | 3-oxo-2-(6-oxo-1-pentyl-2-propyl-1,6-dihydropyrimidine-5-carbonyl)cyclohex-1-en-1-yl 4-methylbenzene-1-sulfonate | null | null | null |
InChI=1S/C31H42N10O12/c32-18(9-17-11-34-15-37-17)27(48)39-19(6-7-26(46)47)28(49)36-12-24(44)35-13-25(45)38-22(14-42)30(51)40-20(10-23(33)43)29(50)41-21(31(52)53)8-16-4-2-1-3-5-16/h1-5,11,15,18-22,42H,6-10,12-14,32H2,(H2,33,43)(H,34,37)(H,35,44)(H,36,49)(H,38,45)(H,39,48)(H,40,51)(H,41,50)(H,46,47)(H,52,53)/t18-,19-,20-... | AUDDSPLRGHIBAZ-YFNVTMOMSA-N | N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CCC(O)=O)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O | C31H42N10O12 | null | null | (4S)-4-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanamido]-4-({[({[(1S)-1-{[(1S)-2-carbamoyl-1-{[(1S)-1-carboxy-2-phenylethyl]carbamoyl}ethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}methyl)carbamoyl]methyl}carbamoyl)butanoic acid | null | null | null |
InChI=1S/C14H10N4O2.CH4N2S.2Cl.Co.H2O/c19-13(9-5-7-15-8-6-9)18-17-12-10-3-1-2-4-11(10)16-14(12)20;2-1(3)4;;;;/h1-8H,(H,16,20)(H,18,19);2H2,(H2,3,4);;;;1H2/q;;2*-1;+2; | AUDFEVVOGPDZRU-UHFFFAOYSA-N | O.NC(=S)[NH2][Co++]12([Cl-])([Cl-])[O]=C3NC4=CC=CC=C4C3=[N]1NC(=[O]2)C1=CC=NC=C1 | C15H16Cl2CoN6O3S | null | null | null | null | null | null |
InChI=1S/C24H22N6O/c1-17-7-8-18(23(31)27-13-9-20-6-2-3-12-26-20)15-22(17)30-24-28-14-10-21(29-24)19-5-4-11-25-16-19/h2-8,10-12,14-16H,9,13H2,1H3,(H,27,31)(H,28,29,30) | AUDJZYHLKSPQBY-UHFFFAOYSA-N | CC1=CC=C(C=C1NC1=NC=CC(=N1)C1=CN=CC=C1)C(=O)NCCC1=CC=CC=N1 | C24H22N6O | CC1=C(C=C(C=C1)C(=O)NCCC2=CC=CC=N2)NC3=NC=CC(=N3)C4=CN=CC=C4 | 4-methyl-N-(2-pyridin-2-ylethyl)-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide | 4-methyl-N-[2-(pyridin-2-yl)ethyl]-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}benzamide | {"alternativeParents":["CHEMONTID:0000281","CHEMONTID:0004222","CHEMONTID:0000178","CHEMONTID:0000321","CHEMONTID:0000284","CHEMONTID:0001262","CHEMONTID:0000089","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0002449"],"directParent":"... | {"ca":3,"ep":4,"jp":6,"us":4} | null |
InChI=1S/C29H22F2O6/c30-29(31)27(37-26(33)16-19-10-12-21-6-2-4-8-23(21)14-19)24(36-28(29)34)17-35-25(32)15-18-9-11-20-5-1-3-7-22(20)13-18/h1-14,24,27H,15-17H2/t24-,27-/m1/s1 | AUDLIZOHNUZNHL-SHQCIBLASA-N | FC1(F)[C@H](OC(=O)CC2=CC3=C(C=CC=C3)C=C2)[C@@H](COC(=O)CC2=CC3=C(C=CC=C3)C=C2)OC1=O | C29H22F2O6 | FC1(F)C(OC(=O)CC2=CC3=C(C=CC=C3)C=C2)C(COC(=O)CC2=CC3=C(C=CC=C3)C=C2)OC1=O | null | [(2R,3R)-4,4-difluoro-3-{[2-(naphthalen-2-yl)acetyl]oxy}-5-oxooxolan-2-yl]methyl 2-(naphthalen-2-yl)acetate | null | null | null |
InChI=1S/C22H24N2O3/c1-26-21-14-19(16-7-10-23-11-8-16)22(27-2)13-17(21)9-12-24-15-18-5-3-4-6-20(18)25/h3-8,10-11,13-14,24-25H,9,12,15H2,1-2H3 | AUDMYGCVCJDGBB-UHFFFAOYSA-N | COC1=CC(=C(C=C1CCNCC2=CC=CC=C2O)OC)C3=CC=NC=C3 | C22H24N2O3 | COC1=CC(=C(C=C1CCNCC2=CC=CC=C2O)OC)C3=CC=NC=C3 | 2-[[2-(2,5-dimethoxy-4-pyridin-4-ylphenyl)ethylamino]methyl]phenol | 2-[({2-[2,5-dimethoxy-4-(pyridin-4-yl)phenyl]ethyl}amino)methyl]phenol | null | null | null |
InChI=1S/C27H28ClF6N5O6S/c1-38(12-17(40)41)22(46)24(44-23(42)14-6-4-2-3-5-7-14)45-25(43)36-21-18(13-8-9-13)19(27(32,33)34)37-39(21)20-16(28)10-15(11-35-20)26(29,30)31/h10-11,13-14,24H,2-9,12H2,1H3,(H,36,43)(H,40,41) | AUDPEFOWTDGHNV-UHFFFAOYSA-N | CN(CC(O)=O)C(=S)C(OC(=O)NC1=C(C2CC2)C(=NN1C1=C(Cl)C=C(C=N1)C(F)(F)F)C(F)(F)F)OC(=O)C1CCCCCC1 | C27H28ClF6N5O6S | null | null | 2-{2-[({1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-5-yl}carbamoyl)oxy]-2-(cycloheptanecarbonyloxy)-N-methylethanethioamido}acetic acid | null | null | null |
InChI=1S/C27H26N10O3S/c1-35(2)14-18-7-4-5-10-21(18)19-12-29-27(30-13-19)36-15-22-23(31-16-36)25(41(3,38)39)34-37(22)20-9-6-8-17(11-20)24-32-33-26(28)40-24/h4-13,16H,14-15H2,1-3H3,(H2,28,33) | AUDRCBLQDAMZDD-UHFFFAOYSA-N | CN(C)CC1=C(C=CC=C1)C1=CN=C(N=C1)N1CC2=C(N=C1)C(=NN2C1=CC(=CC=C1)C1=NN=C(N)O1)[S](C)(=O)=O | C27H26N10O3S | CN(C)CC1=C(C=CC=C1)C1=CN=C(N=C1)N1CC2=C(N=C1)C(=NN2C1=CC(=CC=C1)C1=NN=C(N)O1)S(C)(=O)=O | null | 5-{3-[6-(5-{2-[(dimethylamino)methyl]phenyl}pyrimidin-2-yl)-3-methanesulfonyl-1H,6H,7H-pyrazolo[4,3-d]pyrimidin-1-yl]phenyl}-1,3,4-oxadiazol-2-amine | null | null | null |
InChI=1S/C15H26N2O2Si/c1-11-8-9-12(13(10-11)20(5,6)7)16-17-14(18)19-15(2,3)4/h8-10,16H,1-7H3,(H,17,18) | AUDRPNFWKYVOGU-UHFFFAOYSA-N | CC1=CC(=C(NNC(=O)OC(C)(C)C)C=C1)[Si](C)(C)C | C15H26N2O2Si | CC1=CC(=C(C=C1)NNC(=O)OC(C)(C)C)[Si](C)(C)C | tert-butyl N-(4-methyl-2-trimethylsilylanilino)carbamate | N'-[4-methyl-2-(trimethylsilyl)phenyl](tert-butoxy)carbohydrazide | {"alternativeParents":["CHEMONTID:0001091","CHEMONTID:0003196","CHEMONTID:0003998","CHEMONTID:0004557","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:0003195"],"directParent":"CHEMONTID:0000113","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromat... | null | null |
InChI=1S/C16H20N2O9S3/c1-6-28-14(21)15(25-13(20)10-9(2)7-8-29-10)26-16(22)27-17-11(30(5,23)24)12(19)18(3)4/h7-8,15H,6H2,1-5H3/b17-11- | AUDSGEOJHGUGPY-BOPFTXTBSA-N | CCSC(=O)C(OC(=O)O\N=C(\C(=O)N(C)C)[S](C)(=O)=O)OC(=O)C1=C(C)C=CS1 | C16H20N2O9S3 | null | null | 1-[({[(Z)-[(dimethylcarbamoyl)(methanesulfonyl)methylidene]amino]oxy}carbonyl)oxy]-2-(ethylsulfanyl)-2-oxoethyl 3-methylthiophene-2-carboxylate | null | null | null |
InChI=1S/C30H37N2.2C16H11N2.Ir/c1-16(2)21-15-22(17(3)4)24-26-23(21)19-13-11-12-14-20(19)28-31-25(18(5)6)27(32(26)28)30(9,10)29(24,7)8;2*1-11-10-16-14-8-3-2-6-12(14)13-7-4-5-9-15(13)18(16)17-11;/h11-13,15-18H,1-10H3;2*2-8,10H,1H3;/q3*-1;+3/i7D3,8D3,9D3,10D3;;; | AUDUBDUFRCYTGV-XZXKEMIISA-N | C1=C(C(C)C)C2=C3N4C5=[N](C(C(C)C)=C4C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C2(C([2H])([2H])[2H])C([2H])([2H])[2H])[Ir+3]24([C-]6=CC=CC7=C6N6C(C8=CC=CC=C78)=CC(=[N]26)C)([C-]2=CC=CC6=C2N2C(C7=CC=CC=C67)=CC(=[N]42)C)[C-]2=CC=CC(=C52)C3=C1C(C)C | C62H59IrN6 | null | null | null | null | null | null |
InChI=1S/C17H18O/c1-3-6-16(13(2)18)11-14-9-10-15-7-4-5-8-17(15)12-14/h4-10,12H,3,11H2,1-2H3/b16-6+ | AUDXRQSPBVDFIS-OMCISZLKSA-N | CC\C=C(/CC1=CC2=C(C=CC=C2)C=C1)C(C)=O | C17H18O | null | null | (3E)-3-[(naphthalen-2-yl)methyl]hex-3-en-2-one | null | null | null |
InChI=1S/C58H84N18O23/c1-25(2)46(75-49(89)31(59)16-39(60)81)56(96)65-21-44(86)69-38(24-78)55(95)72-33(15-29-10-12-30(80)13-11-29)52(92)74-35(18-41(62)83)53(93)76-47(27(4)79)57(97)66-22-45(87)70-37(23-77)54(94)71-32(14-28-8-6-5-7-9-28)51(91)73-34(17-40(61)82)50(90)67-26(3)48(88)64-20-43(85)68-36(58(98)99)19-42(63)84/h5-... | AUDYKYYCAXELLI-XLPIWDCBSA-N | CC(C)[C@H](NC(=O)[C@@H](N)CC(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(O)=O | C58H84N18O23 | null | null | (2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-amino-3-carbamoylpropanamido]-3-methylbutanamido]acetamido}-3-hydroxypropanamido]-3-(4-hydroxyphenyl)propanamido]-3-carbamoylpropanamido]-3-hydroxybutanamido]acetamido}-3-hydroxypropanamido]-3-phenylpropanamido]-3-carbamo... | null | null | null |
InChI=1S/C22H19F3N4O3S/c1-11-7-8-33-16(11)10-27-20(30)19-15(9-26)32-21(29-19)13-3-5-14(31-2)18-12(13)4-6-17(28-18)22(23,24)25/h3-8H,9-10,26H2,1-2H3,(H,27,30) | AUDZGUBVQAZKOR-UHFFFAOYSA-N | CC1=C(SC=C1)CNC(=O)C2=C(OC(=N2)C3=C4C=CC(=NC4=C(C=C3)OC)C(F)(F)F)CN | C22H19F3N4O3S | CC1=C(SC=C1)CNC(=O)C2=C(OC(=N2)C3=C4C=CC(=NC4=C(C=C3)OC)C(F)(F)F)CN | 5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[(3-methylthiophen-2-yl)methyl]-1,3-oxazole-4-carboxamide | 5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[(3-methylthiophen-2-yl)methyl]-1,3-oxazole-4-carboxamide | {"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002641","CHEMONTID:0004817","CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0003899","CHEMONTID:0000089","CHEMONTID:0000097","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0000347","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0000469","CHEMONTID:000... | {"ep":1,"us":1} | null |
InChI=1S/C35H33NO4/c1-34(31(26-16-8-4-9-17-26)28-20-12-13-21-29(28)39-2)32-35(33(38)40-34,27-18-10-5-11-19-27)24-30(37)36(32)23-22-25-14-6-3-7-15-25/h3-21,31-32H,22-24H2,1-2H3/t31-,32-,34+,35+/m1/s1 | AUECHCVVQNNNSZ-MPIUDJABSA-N | [H][C@]12N(CCC3=CC=CC=C3)C(=O)C[C@]1(C(=O)O[C@@]2(C)[C@H](C1=CC=CC=C1)C1=C(OC)C=CC=C1)C1=CC=CC=C1 | C35H33NO4 | null | null | (3aS,6S,6aS)-6-[(R)-(2-methoxyphenyl)(phenyl)methyl]-6-methyl-3a-phenyl-1-(2-phenylethyl)-hexahydro-1H-furo[3,4-b]pyrrole-2,4-dione | null | null | null |
InChI=1S/C16H12Cl4/c17-13-11-8-4-5-9-12(11)16(20,15(19)14(13)18)10-6-2-1-3-7-10/h1-9,13-15H | AUECUWULUOUSLN-UHFFFAOYSA-N | ClC1C(Cl)C2=CC=CC=C2C(Cl)(C1Cl)C1=CC=CC=C1 | C16H12Cl4 | C1=CC=C(C=C1)C2(C(C(C(C3=CC=CC=C32)Cl)Cl)Cl)Cl | 1,2,3,4-tetrachloro-4-phenyl-2,3-dihydro-1H-naphthalene | 1,2,3,4-tetrachloro-1-phenyl-1,2,3,4-tetrahydronaphthalene | null | null | null |
InChI=1S/C19H10BrF9O/c1-9-4-10(2-3-15(9)20)16(30)8-14(19(27,28)29)11-5-12(17(21,22)23)7-13(6-11)18(24,25)26/h2-8H,1H3 | AUEDOSRHTQXBIO-UHFFFAOYSA-N | CC1=C(C=CC(=C1)C(=O)C=C(C2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)C(F)(F)F)Br | C19H10BrF9O | CC1=C(C=CC(=C1)C(=O)C=C(C2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)C(F)(F)F)Br | 3-[3,5-bis(trifluoromethyl)phenyl]-1-(4-bromo-3-methylphenyl)-4,4,4-trifluorobut-2-en-1-one | 3-[3,5-bis(trifluoromethyl)phenyl]-1-(4-bromo-3-methylphenyl)-4,4,4-trifluorobut-2-en-1-one | {"alternativeParents":["CHEMONTID:0000476","CHEMONTID:0004551","CHEMONTID:0000037","CHEMONTID:0000321","CHEMONTID:0003670","CHEMONTID:0001091","CHEMONTID:0001098","CHEMONTID:0001029","CHEMONTID:0001363","CHEMONTID:0000275","CHEMONTID:0001517","CHEMONTID:0001515","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:000102... | null | null |
InChI=1S/C28H27Cl2N3O5/c1-17-5-2-3-6-18(17)16-33-25(34)8-4-7-24(27(35)32-37)26(33)28(36)31-21-9-11-22(12-10-21)38-23-14-19(29)13-20(30)15-23/h2-3,5-6,9-15,24,26,37H,4,7-8,16H2,1H3,(H,31,36)(H,32,35)/t24-,26-/m0/s1 | AUEFMTJWHFAHRI-AHWVRZQESA-N | CC1=C(CN2[C@@H]([C@H](CCCC2=O)C(=O)NO)C(=O)NC2=CC=C(OC3=CC(Cl)=CC(Cl)=C3)C=C2)C=CC=C1 | C28H27Cl2N3O5 | CC1=C(CN2C(C(CCCC2=O)C(=O)NO)C(=O)NC2=CC=C(OC3=CC(Cl)=CC(Cl)=C3)C=C2)C=CC=C1 | null | (2S,3S)-N2-[4-(3,5-dichlorophenoxy)phenyl]-N3-hydroxy-1-[(2-methylphenyl)methyl]-7-oxoazepane-2,3-dicarboxamide | null | null | null |
InChI=1S/C22H21ClF2N6O2/c1-14(2)19(13-26)30(3)20-11-15(8-10-31(20)32)18-7-9-27-21(29-18)28-16-5-4-6-17(12-16)33-22(23,24)25/h4-12,14,19H,1-3H3,(H,27,28,29) | AUEFMZCHCHZDQV-UHFFFAOYSA-N | CC(C)C(C#N)N(C)C1=CC(=CC=[N]1=O)C1=NC(NC2=CC(OC(F)(F)Cl)=CC=C2)=NC=C1 | C22H21ClF2N6O2 | null | null | 2-{[4-(2-{[3-(chlorodifluoromethoxy)phenyl]amino}pyrimidin-4-yl)-1-oxo-1λ⁵-pyridin-2-yl](methyl)amino}-3-methylbutanenitrile | null | null | null |
InChI=1S/C14H9ClN2OS/c15-9-4-6-10(7-5-9)17-14(18)11-2-1-3-12-13(11)19-8-16-12/h1-8H,(H,17,18) | AUELOHBHYFZLRO-UHFFFAOYSA-N | ClC1=CC=C(NC(=O)C2=C3SC=NC3=CC=C2)C=C1 | C14H9ClN2OS | C1=CC(=C2C(=C1)N=CS2)C(=O)NC3=CC=C(C=C3)Cl | N-(4-chlorophenyl)-1,3-benzothiazole-7-carboxamide | N-(4-chlorophenyl)-1,3-benzothiazole-7-carboxamide | {"alternativeParents":["CHEMONTID:0000311","CHEMONTID:0001099","CHEMONTID:0001030","CHEMONTID:0000095","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0004712","intermediateNodes":[... | null | null |
InChI=1S/C13H14BNO3/c1-3-8-18-15-12(4-2)11-7-5-6-10-9-17-14(16)13(10)11/h2,5-7,16H,3,8-9H2,1H3 | AUEMHIQDJYRDDI-UHFFFAOYSA-N | CCCON=C(C#C)C1=C2B(O)OCC2=CC=C1 | C13H14BNO3 | null | null | 7-[1-(propoxyimino)prop-2-yn-1-yl]-1,3-dihydro-2,1-benzoxaborol-1-ol | null | null | null |
InChI=1S/C22H18F4N6O4S/c1-31-21(33)32(30-29-31)15-6-5-13(23)18(11-3-4-11)12(15)9-35-20-27-14(10-37-20)19-16(36-22(24,25)26)7-8-17(28-19)34-2/h5-8,10-11H,3-4,9H2,1-2H3 | AUEMHXCRJACOFZ-UHFFFAOYSA-N | COC1=NC(C2=CSC(OCC3=C(C4CC4)C(F)=CC=C3N3N=NN(C)C3=O)=N2)=C(OC(F)(F)F)C=C1 | C22H18F4N6O4S | null | null | 1-{3-cyclopropyl-4-fluoro-2-[({4-[6-methoxy-3-(trifluoromethoxy)pyridin-2-yl]-1,3-thiazol-2-yl}oxy)methyl]phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C32H36Cl2FN3O3/c1-41-30(39)20-9-7-18(8-10-20)16-37-14-13-26-29(37)27(22-3-2-4-24(34)28(22)35)32(38(26)17-19-5-6-19)23-12-11-21(33)15-25(23)36-31(32)40/h2-4,11-12,15,18-20,26-27,29H,5-10,13-14,16-17H2,1H3,(H,36,40)/t18-,20-,26-,27-,29+,32+/m0/s1 | AUEMRHHKVDWRRE-JRDXFIABSA-N | [H][C@]12CCN(C[C@H]3CC[C@@H](CC3)C(=O)OC)[C@@]1([H])[C@H](C1=C(F)C(Cl)=CC=C1)[C@@]1(N2CC2CC2)C(=O)NC2=CC(Cl)=CC=C12 | C32H36Cl2FN3O3 | null | null | methyl (1r,4r)-4-{[(3S,3'S,3'aS,6'aS)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2-oxo-1,2,3',3'a,4',5',6',6'a-octahydro-1'H-spiro[indole-3,2'-pyrrolo[3,2-b]pyrrol]-4'-yl]methyl}cyclohexane-1-carboxylate | null | null | null |
InChI=1S/C23H21Cl2N7O2/c1-11-8-15-20(29-12(2)28-15)18(23(34)27-10-13-5-6-13)19(11)30-22(33)16-9-17(25)31-32(16)21-14(24)4-3-7-26-21/h3-4,7-9,13H,5-6,10H2,1-2H3,(H,27,34)(H,28,29)(H,30,33) | AUESOIQOCGWVFH-UHFFFAOYSA-N | CC1=NC2=CC(C)=C(NC(=O)C3=CC(Cl)=NN3C3=C(Cl)C=CC=N3)C(C(=O)NCC3CC3)=C2N1 | C23H21Cl2N7O2 | CC1=NC2=CC(C)=C(NC(=O)C3=CC(Cl)=NN3C3=C(Cl)C=CC=N3)C(C(=O)NCC3CC3)=C2N1 | null | 6-[3-chloro-1-(3-chloropyridin-2-yl)-1H-pyrazole-5-amido]-N-(cyclopropylmethyl)-2,5-dimethyl-1H-1,3-benzodiazole-7-carboxamide | null | null | null |
InChI=1S/C6H3F2.C5H5.2CO.Re.H/c7-5-2-1-3-6(8)4-5;1-2-4-5-3-1;2*1-2;;/h2-4H;1-5H;;;;/q2*-1;;;+2; | AUETZCJYTAUQBR-UHFFFAOYSA-N | [Re+3]1234([H-])(C#[O])(C#[O])([CH-]5[CH]1=[CH]2[CH]3=[CH]45)[C-]1=CC(F)=CC(F)=C1 | C13H9F2O2Re | [Re+3]1234([H-])(C#[O])(C#[O])([CH-]5[CH]1=[CH]2[CH]3=[CH]45)[C-]1=CC(F)=CC(F)=C1 | null | null | null | null | null |
InChI=1S/C19H24Cl2N4O/c1-6-8-11(3)24-16(7-2)22-19-17(24)12(4)23-25(19)18-14(20)9-13(26-5)10-15(18)21/h9-11H,6-8H2,1-5H3 | AUEWMCVUFKEYTQ-UHFFFAOYSA-N | CCCC(C)N1C(CC)=NC2=C1C(C)=NN2C1=C(Cl)C=C(OC)C=C1Cl | C19H24Cl2N4O | null | null | 1-(2,6-dichloro-4-methoxyphenyl)-5-ethyl-3-methyl-4-(pentan-2-yl)-1H,4H-pyrazolo[3,4-d]imidazole | null | null | null |
InChI=1S/C12H14FN3S/c1-7-5-9(13)12(14-8(7)2)10-6-11(17-4)16(3)15-10/h5-6H,1-4H3 | AUEWMFUPZSJPTH-UHFFFAOYSA-N | CSC1=CC(=NN1C)C1=C(F)C=C(C)C(C)=N1 | C12H14FN3S | null | null | 3-fluoro-5,6-dimethyl-2-[1-methyl-5-(methylsulfanyl)-1H-pyrazol-3-yl]pyridine | null | null | null |
InChI=1S/C42H44N8O5/c1-25(2)37(51)40(52)48-21-7-11-35(48)38-43-31-19-17-28(23-33(31)45-38)26-13-15-27(16-14-26)29-18-20-32-34(24-29)46-39(44-32)36-12-8-22-49(36)42(54)50(47-41(53)55-3)30-9-5-4-6-10-30/h4-6,9-10,13-20,23-25,35-37,51H,7-8,11-12,21-22H2,1-3H3,(H,43,45)(H,44,46)(H,47,53)/t35-,36-,37+/m0/s1 | AUEYELVGWZIVKG-AGSXMJPOSA-N | COC(=O)NN(C(=O)N1CCC[C@H]1C1=NC2=CC=C(C=C2N1)C1=CC=C(C=C1)C1=CC=C2N=C(NC2=C1)[C@@H]1CCCN1C(=O)[C@H](O)C(C)C)C1=CC=CC=C1 | C42H44N8O5 | COC(=O)NN(C(=O)N1CCCC1C1=NC2=CC=C(C=C2N1)C1=CC=C(C=C1)C1=CC=C2N=C(NC2=C1)C1CCCN1C(=O)C(O)C(C)C)C1=CC=CC=C1 | null | (2S)-2-[6-(4-{2-[(2S)-1-[(2R)-2-hydroxy-3-methylbutanoyl]pyrrolidin-2-yl]-1H-1,3-benzodiazol-6-yl}phenyl)-1H-1,3-benzodiazol-2-yl]-N'-(methoxycarbonyl)-N-phenylpyrrolidine-1-carbohydrazide | null | null | null |
InChI=1S/C30H47F2N5O5S/c1-18-7-9-21(10-8-18)25(34-28(40)42-29(4,5)6)26(39)35-27-33-13-23(43-27)22(15-36-14-20(3)41-16-19(36)2)37-17-30(31,32)12-11-24(37)38/h13,18-22,25H,7-12,14-17H2,1-6H3,(H,34,40)(H,33,35,39)/t18-,19-,20+,21-,22?,25-/m0/s1 | AUEZVHWEBLGMIC-RUAFMHPNSA-N | [H][C@@]1(CC[C@H](C)CC1)[C@H](NC(=O)OC(C)(C)C)C(=O)NC1=NC=C(S1)C(CN1C[C@@H](C)OC[C@@H]1C)N1CC(F)(F)CCC1=O | C30H47F2N5O5S | [H]C1(CCC(C)CC1)C(NC(=O)OC(C)(C)C)C(=O)NC1=NC=C(S1)C(CN1CC(C)OCC1C)N1CC(F)(F)CCC1=O | null | tert-butyl N-[(S)-({5-[1-(5,5-difluoro-2-oxopiperidin-1-yl)-2-[(2R,5S)-2,5-dimethylmorpholin-4-yl]ethyl]-1,3-thiazol-2-yl}carbamoyl)[(1r,4S)-4-methylcyclohexyl]methyl]carbamate | null | null | null |
InChI=1S/C21H14BrF4N3O3/c22-16-13(19(23)24)6-12(7-15(16)32-21(25)26)17-14(18(30)11-2-1-5-27-8-11)9-29(28-17)20(31)10-3-4-10/h1-2,5-10,19,21H,3-4H2 | AUFBGUWYKZFPHM-UHFFFAOYSA-N | FC(F)OC1=C(Br)C(=CC(=C1)C1=NN(C=C1C(=O)C1=CN=CC=C1)C(=O)C1CC1)C(F)F | C21H14BrF4N3O3 | null | null | 3-{3-[4-bromo-3-(difluoromethoxy)-5-(difluoromethyl)phenyl]-1-cyclopropanecarbonyl-1H-pyrazole-4-carbonyl}pyridine | null | null | null |
InChI=1S/C31H38N2O11/c1-6-7-11-19(34)16-9-8-10-17(14-16)27(37)33-21-22(35)18-12-13-20(15(2)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-5)31(3,4)44-29/h8-10,12-14,19,23,25-26,29,34-36H,6-7,11H2,1-5H3,(H2,32,39)(H,33,37)/t19?,23-,25+,26-,29-/m1/s1 | AUFCMPRBPKDOOB-ORVJENOTSA-N | CCCCC(O)C1=CC=CC(=C1)C(=O)NC1=C(O)C2=CC=C(O[C@@H]3OC(C)(C)[C@H](OC)[C@@H](OC(N)=O)[C@H]3O)C(C)=C2OC1=O | C31H38N2O11 | CCCCC(O)C1=CC=CC(=C1)C(=O)NC1=C(O)C2=CC=C(OC3OC(C)(C)C(OC)C(OC(N)=O)C3O)C(C)=C2OC1=O | null | (3R,4S,5R,6R)-5-hydroxy-6-({4-hydroxy-3-[3-(1-hydroxypentyl)benzamido]-8-methyl-2-oxo-2H-chromen-7-yl}oxy)-3-methoxy-2,2-dimethyloxan-4-yl carbamate | null | null | null |
InChI=1S/C26H21F2N3O2/c1-26(2)22-7-6-19(24(32)30-14-17-5-3-4-16(8-17)13-29)11-23(22)31(25(26)33)15-18-9-20(27)12-21(28)10-18/h3-12H,14-15H2,1-2H3,(H,30,32) | AUFCZVHAHRDWMY-UHFFFAOYSA-N | CC1(C2=C(C=C(C=C2)C(=O)NCC3=CC(=CC=C3)C#N)N(C1=O)CC4=CC(=CC(=C4)F)F)C | C26H21F2N3O2 | CC1(C2=C(C=C(C=C2)C(=O)NCC3=CC(=CC=C3)C#N)N(C1=O)CC4=CC(=CC(=C4)F)F)C | N-[(3-cyanophenyl)methyl]-1-[(3,5-difluorophenyl)methyl]-3,3-dimethyl-2-oxoindole-6-carboxamide | N-[(3-cyanophenyl)methyl]-1-[(3,5-difluorophenyl)methyl]-3,3-dimethyl-2-oxo-2,3-dihydro-1H-indole-6-carboxamide | null | null | null |
InChI=1S/C37H32F3IN6O3/c1-46-36(48)47(45-44-46)33-16-8-15-32(41)30(33)23-49-34-18-17-27(20-31(34)37(38,39)40)35(43-50-22-25-10-7-9-24(19-25)21-42)29-14-6-5-13-28(29)26-11-3-2-4-12-26/h5-10,13-20,26H,2-4,11-12,22-23H2,1H3 | AUFNTTCMJYUXJE-UHFFFAOYSA-N | CN1N=NN(C1=O)C1=C(COC2=C(C=C(C=C2)C(=NOCC2=CC(=CC=C2)C#N)C2=C(C=CC=C2)C2CCCCC2)C(F)(F)F)C(I)=CC=C1 | C37H32F3IN6O3 | CN1N=NN(C1=O)C1=C(COC2=C(C=C(C=C2)C(=NOCC2=CC(=CC=C2)C#N)C2=C(C=CC=C2)C2CCCCC2)C(F)(F)F)C(I)=CC=C1 | null | 3-[({[(2-cyclohexylphenyl)(4-{[2-iodo-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy}-3-(trifluoromethyl)phenyl)methylidene]amino}oxy)methyl]benzonitrile | null | null | null |
InChI=1S/C24H18Cl2N4O2/c1-15-28-29-22(14-27-24(32)17-11-12-19(25)20(26)13-17)30(15)21-10-6-5-9-18(21)23(31)16-7-3-2-4-8-16/h2-13H,14H2,1H3,(H,27,32) | AUFOKJCZXNXYPU-UHFFFAOYSA-N | CC1=NN=C(N1C2=CC=CC=C2C(=O)C3=CC=CC=C3)CNC(=O)C4=CC(=C(C=C4)Cl)Cl | C24H18Cl2N4O2 | CC1=NN=C(N1C2=CC=CC=C2C(=O)C3=CC=CC=C3)CNC(=O)C4=CC(=C(C=C4)Cl)Cl | N-[[4-(2-benzoylphenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-3,4-dichlorobenzamide | N-{[4-(2-benzoylphenyl)-5-methyl-4H-1,2,4-triazol-3-yl]methyl}-3,4-dichlorobenzamide | null | {"jp":1} | null |
InChI=1S/C18H19F2N3O4/c1-5-23(3)10-21-12-6-7-15(22-17(12)24-4)25-13-8-11(2)9-14-16(13)27-18(19,20)26-14/h6-10H,5H2,1-4H3 | AUFPTVJOUUIRMZ-UHFFFAOYSA-N | CCN(C)C=NC1=CC=C(OC2=C3OC(F)(F)OC3=CC(C)=C2)N=C1OC | C18H19F2N3O4 | null | null | N'-{6-[(2,2-difluoro-6-methyl-2H-1,3-benzodioxol-4-yl)oxy]-2-methoxypyridin-3-yl}-N-ethyl-N-methylmethanimidamide | null | null | null |
InChI=1S/C21H24F3N5O2/c1-12-8-19(30)26-29(12)18-9-14(4-7-17(18)21(22,23)24)10-28(15-5-6-15)20(31)16-11-27(3)25-13(16)2/h4,7,9,11-12,15H,5-6,8,10H2,1-3H3,(H,26,30) | AUFRIELIJUMYRH-UHFFFAOYSA-N | CC1CC(=O)NN1C1=C(C=CC(CN(C2CC2)C(=O)C2=CN(C)N=C2C)=C1)C(F)(F)F | C21H24F3N5O2 | null | null | N-cyclopropyl-1,3-dimethyl-N-{[3-(5-methyl-3-oxopyrazolidin-1-yl)-4-(trifluoromethyl)phenyl]methyl}-1H-pyrazole-4-carboxamide | null | null | null |
InChI=1S/C48H32N4S/c1-5-14-33(15-6-1)39-22-13-23-40(28-39)46-49-44(36-18-9-3-10-19-36)32-45(50-46)43-30-41(34-16-7-2-8-17-34)29-42(31-43)35-24-26-38(27-25-35)48-52-51-47(53-48)37-20-11-4-12-21-37/h1-32H | AUFTUYVHOAITJQ-UHFFFAOYSA-N | S1C(=NN=C1C1=CC=C(C=C1)C1=CC(=CC(=C1)C1=NC(=NC(=C1)C1=CC=CC=C1)C1=CC(=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1 | C48H32N4S | null | null | 2-{[1,1'-biphenyl]-3-yl}-4-phenyl-6-{5-[4-(5-phenyl-1,3,4-thiadiazol-2-yl)phenyl]-[1,1'-biphenyl]-3-yl}pyrimidine | null | null | null |
InChI=1S/C16H13ClN2O2S2/c1-11-5-3-4-6-13(11)15(21)19(8-7-14(20)22-2)10-12-9-18-16(17)23-12/h3-6,9H,10H2,1-2H3 | AUFVCTCMINKBDF-UHFFFAOYSA-N | CSC(=O)C#CN(CC1=CN=C(Cl)S1)C(=O)C1=C(C)C=CC=C1 | C16H13ClN2O2S2 | null | null | N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-methyl-N-[3-(methylsulfanyl)-3-oxoprop-1-yn-1-yl]benzamide | null | null | null |
InChI=1S/C25H23ClN6O4/c1-36-20-11-18(32(31-20)23-15(26)3-2-10-28-23)24(34)29-16-8-6-14-7-9-19(33)21(14)22(16)25(35)30-17(12-27)13-4-5-13/h2-3,6,8,10-11,13,17,19,33H,4-5,7,9H2,1H3,(H,29,34)(H,30,35) | AUFVTVDBZNCFOG-UHFFFAOYSA-N | COC1=NN(C(=C1)C(=O)NC1=CC=C2CCC(O)C2=C1C(=O)NC(C#N)C1CC1)C1=C(Cl)C=CC=N1 | C25H23ClN6O4 | null | null | 1-(3-chloropyridin-2-yl)-N-(4-{[cyano(cyclopropyl)methyl]carbamoyl}-3-hydroxy-2,3-dihydro-1H-inden-5-yl)-3-methoxy-1H-pyrazole-5-carboxamide | null | null | null |
InChI=1S/C25H20F3N5O2S/c1-33(23(34)18-6-5-17-21(31-18)15-10-35-11-16(15)22(29)32-17)19-7-3-12-8-13(2-4-14(12)19)20-9-30-24(36-20)25(26,27)28/h2,4-6,8-9,19H,3,7,10-11H2,1H3,(H2,29,32) | AUFVUCAOUYSWSC-UHFFFAOYSA-N | CN(C1CCC2=CC(=CC=C12)C1=CN=C(S1)C(F)(F)F)C(=O)C1=CC=C2N=C(N)C3=C(COC3)C2=N1 | C25H20F3N5O2S | null | null | 6-amino-N-methyl-N-{5-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl}-7H,9H-furo[3,4-c]1,5-naphthyridine-2-carboxamide | null | null | null |
InChI=1S/C15H18F5N3O2S/c1-12(2,11-9-22-10(7-21)8-23-11)13(3,4)26(24,25)6-5-14(16,17)15(18,19)20/h8-9H,5-6H2,1-4H3 | AUFVZVGQYIKYHB-UHFFFAOYSA-N | CC(C)(C1=NC=C(N=C1)C#N)C(C)(C)[S](=O)(=O)CCC(F)(F)C(F)(F)F | C15H18F5N3O2S | null | null | 5-[2,3-dimethyl-3-(3,3,4,4,4-pentafluorobutanesulfonyl)butan-2-yl]pyrazine-2-carbonitrile | null | null | null |
InChI=1S/C22H25ClN2O4/c1-21(2,3)29-20(27)28-17-16(19(26)25(6)24-18(17)23)15-12-22(4,5)11-13-9-7-8-10-14(13)15/h7-10,12H,11H2,1-6H3 | AUFYQMRREIRJPJ-UHFFFAOYSA-N | CN1N=C(Cl)C(OC(=O)OC(C)(C)C)=C(C1=O)C1=CC(C)(C)CC2=CC=CC=C12 | C22H25ClN2O4 | null | null | tert-butyl 3-chloro-5-(3,3-dimethyl-3,4-dihydronaphthalen-1-yl)-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl carbonate | null | null | null |
InChI=1S/C22H21F2N5O2S/c1-21(12-25-13-32-21)14-6-8-15(9-7-14)31-11-17-16(18-10-22(18,23)24)4-3-5-19(17)29-20(30)28(2)26-27-29/h3-9,13,18H,10-12H2,1-2H3 | AUGAFGDPDYERNI-UHFFFAOYSA-N | CN1N=NN(C1=O)C1=CC=CC(C2CC2(F)F)=C1COC1=CC=C(C=C1)C1(C)CN=CS1 | C22H21F2N5O2S | null | null | 1-[3-(2,2-difluorocyclopropyl)-2-{[4-(5-methyl-4,5-dihydro-1,3-thiazol-5-yl)phenoxy]methyl}phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C25H23F4N9O2S/c1-3-11-36(12-4-2)41(39,40)23-22(32-21-8-5-17(14-37(21)23)38-15-31-24(26)35-38)19-7-6-18(33-34-19)20-13-16(9-10-30-20)25(27,28)29/h5-10,13-15H,3-4,11-12H2,1-2H3 | AUGBJQGMLZOJHG-UHFFFAOYSA-N | CCCN(CCC)[S](=O)(=O)C1=C(N=C2C=CC(=CN12)N1C=NC(F)=N1)C1=CC=C(N=N1)C1=CC(=CC=N1)C(F)(F)F | C25H23F4N9O2S | null | null | 6-(3-fluoro-1H-1,2,4-triazol-1-yl)-N,N-dipropyl-2-{6-[4-(trifluoromethyl)pyridin-2-yl]pyridazin-3-yl}imidazo[1,2-a]pyridine-3-sulfonamide | null | null | null |
InChI=1S/C65H106N20O22/c1-11-32(6)51(61(103)72-28-46(87)78-43(64(106)107)25-37-26-69-29-73-37)84-59(101)42(24-30(2)3)82-56(98)38(14-12-22-70-65(67)68)79-57(99)41(18-21-49(92)93)81-62(104)50(31(4)5)83-58(100)39(16-19-47(88)89)77-45(86)27-71-53(95)34(8)74-54(96)35(9)75-55(97)40(17-20-48(90)91)80-60(102)44-15-13-23-85(44)... | AUGBQZPFBMNEHV-ZBGZMVAESA-N | CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)N)C(C)C)C(=O)NCC(=O)N[C@@H](CC1=CN=CN1)C(O)=O | C65H106N20O22 | null | null | (4S)-4-{[(2S)-1-[(2S)-2-[(2S)-2-aminopropanamido]propanoyl]pyrrolidin-2-yl]formamido}-4-{[(1S)-1-{[(1S)-1-[({[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(1S,2S)-1-[({[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl}methyl)carbamoyl]-2-methylbutyl]carbamoyl}-3-methylbutyl]carbamoyl}butyl]carbamoyl... | null | null | null |
InChI=1S/C44H47ClN6O6/c1-43(2)41(44(3,4)42(43)57-31-10-7-27(22-46)34(45)21-31)48-37(53)26-5-8-30(9-6-26)50-17-14-25(15-18-50)13-16-49-23-28-19-32-33(20-29(28)24-49)40(56)51(39(32)55)35-11-12-36(52)47-38(35)54/h5-10,19-21,25,35,41-42H,11-18,23-24H2,1-4H3,(H,48,53)(H,47,52,54)/t35-,41-,42-/m0/s1 | AUGCHVRRJNZPRL-CEFBISQZSA-N | CC1(C)[C@H](NC(=O)C2=CC=C(C=C2)N2CCC(CCN3CC4=C(C3)C=C3C(=O)N([C@H]5CCC(=O)NC5=O)C(=O)C3=C4)CC2)C(C)(C)[C@H]1OC1=CC(Cl)=C(C=C1)C#N | C44H47ClN6O6 | null | null | 4-[4-(2-{6-[(3S)-2,6-dioxopiperidin-3-yl]-5,7-dioxo-1H,2H,3H,5H,6H,7H-pyrrolo[3,4-f]isoindol-2-yl}ethyl)piperidin-1-yl]-N-[(1r,3r)-3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide | null | null | null |
InChI=1S/C19H15ClF6N6O2/c1-9(29-17(33)12-16(20)28-8-7-27-12)13(34-2)10-3-5-11(6-4-10)32-30-14(18(21,22)23)15(31-32)19(24,25)26/h3-9,13H,1-2H3,(H,29,33) | AUGJBBITRPQFSD-UHFFFAOYSA-N | COC(C(C)NC(=O)C1=NC=CN=C1Cl)C1=CC=C(C=C1)N1N=C(C(=N1)C(F)(F)F)C(F)(F)F | C19H15ClF6N6O2 | COC(C(C)NC(=O)C1=NC=CN=C1Cl)C1=CC=C(C=C1)N1N=C(C(=N1)C(F)(F)F)C(F)(F)F | null | N-(1-{4-[4,5-bis(trifluoromethyl)-2H-1,2,3-triazol-2-yl]phenyl}-1-methoxypropan-2-yl)-3-chloropyrazine-2-carboxamide | null | null | null |
InChI=1S/C10H13NO3/c1-14-9-4-8(5-9)11-3-2-7(6-11)10(12)13/h2-3,6,8-9H,4-5H2,1H3,(H,12,13)/t8-,9- | AUGMEPVOHJUNIK-KYZUINATSA-N | CO[C@H]1C[C@@H](C1)N1C=CC(=C1)C(O)=O | C10H13NO3 | null | null | 1-[(1r,3r)-3-methoxycyclobutyl]-1H-pyrrole-3-carboxylic acid | null | null | null |
InChI=1S/C13H14BrF3N4OS2/c1-11(2,10-20-6-8(5-18)7-21-10)13(14,9(19)23)24(22)4-3-12(15,16)17/h6-7H,3-4H2,1-2H3,(H2,19,23) | AUGNVFLMBVXIBV-UHFFFAOYSA-N | CC(C)(C1=NC=C(C=N1)C#N)C(Br)(C(N)=S)[S](=O)CCC(F)(F)F | C13H14BrF3N4OS2 | null | null | 2-bromo-3-(5-cyanopyrimidin-2-yl)-3-methyl-2-(3,3,3-trifluoropropanesulfinyl)butanethioamide | null | null | null |
InChI=1S/C30H41N5O2/c36-29-30(10-12-32(13-11-30)23-25-4-2-1-3-5-25)22-26(31-29)24-33-14-16-34(17-15-33)27-6-8-28(9-7-27)35-18-20-37-21-19-35/h1-9,26H,10-24H2,(H,31,36) | AUGODRJFHPSEMK-UHFFFAOYSA-N | O=C1NC(CN2CCN(CC2)C2=CC=C(C=C2)N2CCOCC2)CC11CCN(CC2=CC=CC=C2)CC1 | C30H41N5O2 | null | null | 8-benzyl-3-({4-[4-(morpholin-4-yl)phenyl]piperazin-1-yl}methyl)-2,8-diazaspiro[4.5]decan-1-one | null | null | null |
InChI=1S/C38H48N4O3S/c43-46(44,36-13-17-39-18-14-36)35-11-9-34(10-12-35)42-23-29(24-42)21-40-19-15-33(16-20-40)38(32-6-2-3-7-32)28-41(22-30-26-45-27-30)25-31-5-1-4-8-37(31)38/h1,4-5,8-14,17-18,29-30,32-33H,2-3,6-7,15-16,19-28H2 | AUGOJKCHJPNYFD-UHFFFAOYSA-N | C1CCC(C1)C2(CN(CC3=CC=CC=C32)CC4COC4)C5CCN(CC5)CC6CN(C6)C7=CC=C(C=C7)S(=O)(=O)C8=CC=NC=C8 | C38H48N4O3S | C1CCC(C1)C2(CN(CC3=CC=CC=C32)CC4COC4)C5CCN(CC5)CC6CN(C6)C7=CC=C(C=C7)S(=O)(=O)C8=CC=NC=C8 | 4-cyclopentyl-2-(oxetan-3-ylmethyl)-4-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinoline | 4-cyclopentyl-2-[(oxetan-3-yl)methyl]-4-[1-({1-[4-(pyridine-4-sulfonyl)phenyl]azetidin-3-yl}methyl)piperidin-4-yl]-1,2,3,4-tetrahydroisoquinoline | null | null | null |
InChI=1S/C17H14O2/c1-19-17(18)16(15-10-6-3-7-11-15)13-12-14-8-4-2-5-9-14/h2-12H,1H3 | AUGWJGOOHFXLLF-UHFFFAOYSA-N | COC(=O)C(=C=CC1=CC=CC=C1)C2=CC=CC=C2 | C17H14O2 | COC(=O)C(=C=CC1=CC=CC=C1)C2=CC=CC=C2 | methyl 2,4-diphenylbuta-2,3-dienoate | methyl 2,4-diphenylbuta-2,3-dienoate | {"alternativeParents":["CHEMONTID:0000324","CHEMONTID:0002279","CHEMONTID:0003416","CHEMONTID:0001137","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0003467","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic compounds","substituen... | null | null |
InChI=1S/C29H33NO2S/c1-4-19-12-24(25-9-7-6-8-21(25)16-30)13-20(5-2)28(19)29-26(31)14-23(15-27(29)32)18(3)22-10-11-33-17-22/h6-9,12-13,18,22-23,31H,4-5,10-11,14-15,17H2,1-3H3 | AUGYBTYEDFDMIJ-UHFFFAOYSA-N | CCC1=CC(=CC(CC)=C1C1=C(O)CC(CC1=O)C(C)C1CCSC1)C1=C(C=CC=C1)C#N | C29H33NO2S | null | null | 3',5'-diethyl-4'-{2-hydroxy-6-oxo-4-[1-(thiolan-3-yl)ethyl]cyclohex-1-en-1-yl}-[1,1'-biphenyl]-2-carbonitrile | null | null | null |
InChI=1S/2C18H15P.C7H7O.4CO.Mo.Rh/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-6(8)7-4-2-3-5-7;4*1-2;;/h2*1-15H;2-5H,1H3;;;;;;/q;;-1;;;;;+1; | AUHAJFWDKSDYGN-UHFFFAOYSA-N | [Mo+]1234(C#[O])(C#[O])(C#[O])([CH]5=[CH]1[C-]2(C(C)=O)[CH]3=[CH]45)[Rh](C#[O])([P](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)[P](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 | C47H37MoO5P2Rh | null | null | null | null | null | null |
InChI=1S/C22H26N2O2/c1-25-21-9-10-22-18(17-21)11-15-24(22)19-5-7-20(8-6-19)26-16-4-14-23-12-2-3-13-23/h5-11,15,17H,2-4,12-14,16H2,1H3 | AUHAOVKQLHOTNN-UHFFFAOYSA-N | COC1=CC=C2N(C=CC2=C1)C1=CC=C(OCCCN2CCCC2)C=C1 | C22H26N2O2 | COC1=CC2=C(C=C1)N(C=C2)C3=CC=C(C=C3)OCCCN4CCCC4 | 5-methoxy-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]indole | 5-methoxy-1-{4-[3-(pyrrolidin-1-yl)propoxy]phenyl}-1H-indole | null | {"in":1,"jp":2,"wo":1,"ep":2,"ca":2,"us":6} | null |
InChI=1S/C9H13N3O/c1-11-12-9(10)7-3-5-8(13-2)6-4-7/h3-6,11H,1-2H3,(H2,10,12) | AUHCGKAYTIXQGZ-UHFFFAOYSA-N | CN/N=C(/C1=CC=C(C=C1)OC)\N | C9H13N3O | CNN=C(C1=CC=C(C=C1)OC)N | 4-methoxy-N'-(methylamino)benzenecarboximidamide | 4-methoxy-N-(methylamino)benzene-1-carboximidamide | {"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0000128","CHEMONTID:0001164","CHEMONTID:0000116","CHEMONTID:0000007","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000138","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic compounds","subclass":... | {"wo":1} | null |
InChI=1S/C19H23F2N5O3/c1-11(27)5-3-4-8-26-17(28)15-16(25(2)19(26)29)24-18(23-15)22-10-12-6-7-13(20)14(21)9-12/h6-7,9,11,27H,3-5,8,10H2,1-2H3,(H2,22,23,24) | AUHCOMFRIGTEMU-UHFFFAOYSA-N | CC(O)CCCCN1C(=O)N(C)C2=C(NC(NCC3=CC(F)=C(F)C=C3)=N2)C1=O | C19H23F2N5O3 | CC(CCCCN1C(=O)C2=C(N=C(N2)NCC3=CC(=C(C=C3)F)F)N(C1=O)C)O | 8-[(3,4-difluorophenyl)methylamino]-1-(5-hydroxyhexyl)-3-methyl-7H-purine-2,6-dione | 8-{[(3,4-difluorophenyl)methyl]amino}-1-(5-hydroxyhexyl)-3-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione | {"alternativeParents":["CHEMONTID:0001505","CHEMONTID:0000279","CHEMONTID:0002673","CHEMONTID:0000291","CHEMONTID:0001100","CHEMONTID:0001225","CHEMONTID:0001031","CHEMONTID:0003890","CHEMONTID:0004144","CHEMONTID:0000160","CHEMONTID:0001661","CHEMONTID:0000517","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:000151... | null | null |
InChI=1S/C16H11ClF3N5O2/c17-13-6-9(7-14(21)25(13)26)12-4-5-22-15(24-12)23-10-2-1-3-11(8-10)27-16(18,19)20/h1-8H,21H2,(H,22,23,24) | AUHCWJAQDACJSI-UHFFFAOYSA-N | NC1=[N](=O)C(Cl)=CC(=C1)C1=NC(NC2=CC(OC(F)(F)F)=CC=C2)=NC=C1 | C16H11ClF3N5O2 | null | null | 2-amino-6-chloro-4-(2-{[3-(trifluoromethoxy)phenyl]amino}pyrimidin-4-yl)-1λ⁵-pyridin-1-one | null | null | null |
InChI=1S/C19H16ClFN4O3S2/c20-13-3-7-15(8-4-13)25-22-17(19(26)24-11-1-2-12-24)18(29-25)23-30(27,28)16-9-5-14(21)6-10-16/h3-10H,1-2,11-12H2 | AUHFNSCLNKRRLM-UHFFFAOYSA-N | FC1=CC=C(C=C1)[S](=O)(=O)N=C1SN(N=C1C(=O)N1CCCC1)C1=CC=C(Cl)C=C1 | C19H16ClFN4O3S2 | FC1=CC=C(C=C1)S(=O)(=O)N=C1SN(N=C1C(=O)N1CCCC1)C1=CC=C(Cl)C=C1 | N-[2-(4-chlorophenyl)-4-(pyrrolidine-1-carbonyl)thiadiazol-5-ylidene]-4-fluorobenzenesulfonamide | N-[2-(4-chlorophenyl)-4-(pyrrolidine-1-carbonyl)-2,5-dihydro-1,2,3-thiadiazol-5-ylidene]-4-fluorobenzene-1-sulfonamide | {"alternativeParents":["CHEMONTID:0004233","CHEMONTID:0004817","CHEMONTID:0003023","CHEMONTID:0001100","CHEMONTID:0001099","CHEMONTID:0001030","CHEMONTID:0001031","CHEMONTID:0000270","CHEMONTID:0004144","CHEMONTID:0000093","CHEMONTID:0001157","CHEMONTID:0001664","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:000027... | null | null |
InChI=1S/C13H15NO2S/c1-13(2,3)9-12(10-14)17(15,16)11-7-5-4-6-8-11/h4-9H,1-3H3/b12-9+ | AUHGIBSHNPKLHU-FMIVXFBMSA-N | CC(C)(C)\C=C(/C#N)[S](=O)(=O)C1=CC=CC=C1 | C13H15NO2S | CC(C)(C)C=C(C#N)S(=O)(=O)C1=CC=CC=C1 | null | (2E)-2-(benzenesulfonyl)-4,4-dimethylpent-2-enenitrile | null | null | null |
InChI=1S/C19H18Br3N3O3S/c1-4-29(27,28)19-17(23-16-10-13(20)7-8-24(16)19)25(11(2)3)18(26)12-5-6-14(21)15(22)9-12/h5-11H,4H2,1-3H3 | AUHHCKDGBJOGJX-UHFFFAOYSA-N | CC[S](=O)(=O)C1=C(N=C2C=C(Br)C=CN12)N(C(C)C)C(=O)C1=CC(Br)=C(Br)C=C1 | C19H18Br3N3O3S | null | null | 3,4-dibromo-N-[7-bromo-3-(ethanesulfonyl)imidazo[1,2-a]pyridin-2-yl]-N-(propan-2-yl)benzamide | null | null | null |
InChI=1S/C23H19N7O2S/c1-28(11-4-5-18-17(6-11)25-10-33-18)23(32)20-12-7-14-16(8-13(12)22(31)29(20)2)27-21(24)15-9-26-30(3)19(14)15/h4-10,20H,1-3H3,(H2,24,27) | AUHMJSXYLDEBJF-UHFFFAOYSA-N | CN(C(=O)C1N(C)C(=O)C2=CC3=NC(N)=C4C=NN(C)C4=C3C=C12)C1=CC=C2SC=NC2=C1 | C23H19N7O2S | CN(C(=O)C1N(C)C(=O)C2=CC3=NC(N)=C4C=NN(C)C4=C3C=C12)C1=CC=C2SC=NC2=C1 | null | 7-amino-N-(1,3-benzothiazol-5-yl)-N,3,13-trimethyl-12-oxo-3,4,8,13-tetraazatetracyclo[7.7.0.0²,⁶.0¹¹,¹⁵]hexadeca-1,4,6,8,10,15-hexaene-14-carboxamide | null | null | null |
InChI=1S/C28H36N4O3/c33-27(21-23-7-4-5-12-26(23)35-25-10-2-1-3-11-25)31-15-13-29(14-16-31)22-28(34)32-19-17-30(18-20-32)24-8-6-9-24/h1-5,7,10-12,24H,6,8-9,13-22H2 | AUHNOSJDDIKWDJ-UHFFFAOYSA-N | C1CC(C1)N2CCN(CC2)C(=O)CN3CCN(CC3)C(=O)CC4=CC=CC=C4OC5=CC=CC=C5 | C28H36N4O3 | C1CC(C1)N2CCN(CC2)C(=O)CN3CCN(CC3)C(=O)CC4=CC=CC=C4OC5=CC=CC=C5 | 1-[4-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(2-phenoxyphenyl)ethanone | 1-{4-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl}-2-(2-phenoxyphenyl)ethan-1-one | {"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002463","CHEMONTID:0002363","CHEMONTID:0002516","CHEMONTID:0000060","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0003357","CHEMONTID:0001664","CHEMONTID:0002239","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"substituents... | {"us":2} | null |
InChI=1S/C22H24ClFN6O2/c1-4-19(14-9-10-17(23)21-15(14)11-12-29(21)5-2)25-32-13-16-18(24)7-6-8-20(16)30-22(31)28(3)26-27-30/h6-10H,4-5,11-13H2,1-3H3 | AUHQAXBDLMTDJG-UHFFFAOYSA-N | CCN1CCC2=C(C=CC(Cl)=C12)C(CC)=NOCC1=C(C=CC=C1F)N1N=NN(C)C1=O | C22H24ClFN6O2 | null | null | 1-{2-[({[1-(7-chloro-1-ethyl-2,3-dihydro-1H-indol-4-yl)propylidene]amino}oxy)methyl]-3-fluorophenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C24H19ClF3N5O3S/c1-4-35-22-18(25)10-21(37-22)15-9-17(24(26,27)28)20(8-13(15)2)36-12-16-14(11-29)6-5-7-19(16)33-23(34)32(3)30-31-33/h5-10H,4,12H2,1-3H3 | AUHQEDUSWOHQQW-UHFFFAOYSA-N | CCOC1=C(Cl)C=C(S1)C1=CC(=C(OCC2=C(C=CC=C2C#N)N2N=NN(C)C2=O)C=C1C)C(F)(F)F | C24H19ClF3N5O3S | null | null | 2-{[4-(4-chloro-5-ethoxythiophen-2-yl)-5-methyl-2-(trifluoromethyl)phenoxy]methyl}-3-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)benzonitrile | null | null | null |
InChI=1S/C20H42O2Si2/c1-13-15-17(21-23(8,9)10)20(6,7)18(16-14-2)22-24(11,12)19(3,4)5/h13-14,16-18H,1,15H2,2-12H3/b16-14+/t17-,18-/m0/s1 | AUHRMYWJBUOYIX-YERQVDBCSA-N | C/C=C/[C@@H](C(C)(C)[C@H](CC=C)O[Si](C)(C)C)O[Si](C)(C)C(C)(C)C | C20H42O2Si2 | CC=CC(C(C)(C)C(CC=C)O[Si](C)(C)C)O[Si](C)(C)C(C)(C)C | tert-butyl-[(2E,4S,6S)-5,5-dimethyl-6-trimethylsilyloxynona-2,8-dien-4-yl]oxy-dimethylsilane | (4S,6S)-2,2,5,5,8,8,9,9-octamethyl-6-[(1E)-prop-1-en-1-yl]-4-(prop-2-en-1-yl)-3,7-dioxa-2,8-disiladecane | null | null | null |
InChI=1S/C20H22F3N3O6/c1-5-6-7-31-20(29)32-16-14(19(28)26(10(2)3)25-18(16)30-4)17(27)24-11-8-12(21)15(23)13(22)9-11/h8-10H,5-7H2,1-4H3,(H,24,27) | AUHWMEMCKXXEDH-UHFFFAOYSA-N | CCCCOC(=O)OC1=C(C(=O)NC2=CC(F)=C(F)C(F)=C2)C(=O)N(N=C1OC)C(C)C | C20H22F3N3O6 | null | null | butyl 3-methoxy-6-oxo-1-(propan-2-yl)-5-[(3,4,5-trifluorophenyl)carbamoyl]-1,6-dihydropyridazin-4-yl carbonate | null | null | null |
InChI=1S/C13H15N3O2/c1-3-11(17)13(15-14)12(16-18-4-2)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3/b16-12- | AUIDQJAYAPFARL-VBKFSLOCSA-N | CCO\N=C(/C(=[N+]=[N-])C(=O)CC)C1=CC=CC=C1 | C13H15N3O2 | CCON=C(C(=[N+]=[N-])C(=O)CC)C1=CC=CC=C1 | null | (1Z)-2-diazo-1-(ethoxyimino)-1-phenylpentan-3-one | null | null | null |
InChI=1S/C20H12Cl3F9N6O/c1-36-14(21)10(13(34-36)20(30,31)32)15(39)37(8-3-4-8)6-7-2-5-9(18(24,25)26)12(11(7)19(27,28)29)38-17(23)33-16(22)35-38/h2,5,8H,3-4,6H2,1H3 | AUIKGNIJVHZIEF-UHFFFAOYSA-N | CN1N=C(C(C(=O)N(CC2=CC=C(C(N3N=C(Cl)N=C3Cl)=C2C(F)(F)F)C(F)(F)F)C2CC2)=C1Cl)C(F)(F)F | C20H12Cl3F9N6O | null | null | 5-chloro-N-cyclopropyl-N-{[3-(3,5-dichloro-1H-1,2,4-triazol-1-yl)-2,4-bis(trifluoromethyl)phenyl]methyl}-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide | null | null | null |
InChI=1S/C37H66O7/c1-3-4-5-6-7-8-9-10-14-17-20-31(38)35-25-26-36(44-35)33(40)23-22-32(39)34-24-21-30(43-34)19-16-13-11-12-15-18-29-27-28(2)42-37(29)41/h27-28,30-36,38-40H,3-26H2,1-2H3/t28-,30+,31+,32-,33+,34-,35+,36+/m1/s1 | AUIKUKHBIJHVLQ-UDJBOWHQSA-N | [H][C@@]1(CC[C@H](CCCCCCCC2=C[C@@H](C)OC2=O)O1)[C@H](O)CC[C@H](O)[C@]1([H])CC[C@]([H])(O1)[C@@H](O)CCCCCCCCCCCC | C37H66O7 | [H]C1(CCC(CCCCCCCC2=CC(C)OC2=O)O1)C(O)CCC(O)C1([H])CCC([H])(O1)C(O)CCCCCCCCCCCC | null | (5R)-3-{7-[(2S,5R)-5-[(1R,4S)-1,4-dihydroxy-4-[(2S,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]butyl]oxolan-2-yl]heptyl}-5-methyl-2,5-dihydrofuran-2-one | null | null | null |
InChI=1S/C28H31FN4O2S/c1-16(2)20-7-6-8-24(33-28(34)32(5)30-31-33)23(20)15-35-25-12-11-19(13-21(25)18-9-10-18)22-14-26(17(3)4)36-27(22)29/h6-8,11-14,16-18H,9-10,15H2,1-5H3 | AUIMCJYFTQRUAQ-UHFFFAOYSA-N | CC(C)C1=CC(=C(F)S1)C1=CC(C2CC2)=C(OCC2=C(C=CC=C2C(C)C)N2N=NN(C)C2=O)C=C1 | C28H31FN4O2S | null | null | 1-[2-({2-cyclopropyl-4-[2-fluoro-5-(propan-2-yl)thiophen-3-yl]phenoxy}methyl)-3-(propan-2-yl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C22H24F3NS2/c1-4-15(3)20(5-2)28-22(26-16-10-11-17(23)19(25)14-16)12-13-27-21-9-7-6-8-18(21)24/h6-15,20H,4-5H2,1-3H3/b13-12+,26-22? | AUIQJCVBPDPQNF-XJQFQRRGSA-N | CCC(C)C(CC)SC(\C=C\SC1=C(F)C=CC=C1)=NC1=CC(F)=C(F)C=C1 | C22H24F3NS2 | null | null | (2E)-N-(3,4-difluorophenyl)-3-[(2-fluorophenyl)sulfanyl]-1-[(4-methylhexan-3-yl)sulfanyl]prop-2-en-1-imine | null | null | null |
InChI=1S/C26H30N2O5S2/c1-26(2)13-18(29)22(19(30)14-26)23(31)17-15-27-24(16-7-4-5-8-20(16)33-3)28(25(17)32)10-9-21-34-11-6-12-35-21/h4-5,7-8,15,21,29H,6,9-14H2,1-3H3 | AUITUSFTQSGWGA-UHFFFAOYSA-N | COC1=C(C=CC=C1)C1=NC=C(C(=O)C2=C(O)CC(C)(C)CC2=O)C(=O)N1CCC1SCCCS1 | C26H30N2O5S2 | null | null | 3-[2-(1,3-dithian-2-yl)ethyl]-5-(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-ene-1-carbonyl)-2-(2-methoxyphenyl)-3,4-dihydropyrimidin-4-one | null | null | null |
InChI=1S/C13H11F3N4O3S/c1-17-24(21,8-5-3-2-4-6-8)10-7-9(19-22-10)11-18-12(23-20-11)13(14,15)16/h2-6,10H,7H2,1H3 | AUIYYBVWMRQVOJ-UHFFFAOYSA-N | CN=[S](=O)(C1CC(=NO1)C1=NOC(=N1)C(F)(F)F)C1=CC=CC=C1 | C13H11F3N4O3S | null | null | [phenyl({3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-4,5-dihydro-1,2-oxazol-5-yl})(methylimino)-λ⁶-sulfanyl]one | null | null | null |
InChI=1S/C15H22BrO5P/c1-11(2)21-15-8-6-12(9-14(15)16)5-7-13(17)10-22(18,19-3)20-4/h6,8-9,11H,5,7,10H2,1-4H3 | AUJGSKUKVBNHIY-UHFFFAOYSA-N | CO[P](=O)(CC(=O)CCC1=CC(Br)=C(OC(C)C)C=C1)OC | C15H22BrO5P | CC(C)OC1=C(C=C(C=C1)CCC(=O)CP(=O)(OC)OC)Br | 4-(3-bromo-4-propan-2-yloxyphenyl)-1-dimethoxyphosphorylbutan-2-one | dimethyl {4-[3-bromo-4-(propan-2-yloxy)phenyl]-2-oxobutyl}phosphonate | null | null | null |
InChI=1S/C16H18N4O/c1-3-5-12-13(6-4-2)16(10-19,11-20)15(8-17,9-18)7-14(12)21/h12-13H,3-7H2,1-2H3/t12-,13-/m0/s1 | AUJHHPQUGKYCOH-NVHKGDCHSA-N | CCC[C@H]1[C@H](CCC)C(C#N)(C#N)C(CC1=O)(C#N)C#N | C16H18N4O | CCCC1C(CCC)C(C#N)(C#N)C(CC1=O)(C#N)C#N | (3S,4S)-5-oxo-3,4-dipropylcyclohexane-1,1,2,2-tetracarbonitrile | (3S,4S)-5-oxo-3,4-dipropylcyclohexane-1,1,2,2-tetracarbonitrile | {"alternativeParents":["CHEMONTID:0003487","CHEMONTID:0000362","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001563","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic homomonocyclic compounds","subclass":"CHEMONTID:0001549","substituents":["Monocyclic monoterpeno... | null | null |
InChI=1S/C30H34F3NO3/c1-4-34(5-2)28(36)37-26-16-19-8-11-22-21(14-15-29(3)25(22)12-13-27(29)35)23(19)17-24(26)18-6-9-20(10-7-18)30(31,32)33/h6-7,9-10,16-17,21-22,25H,4-5,8,11-15H2,1-3H3/t21-,22+,25-,29-/m0/s1 | AUJHSTIGVPAQPA-XGBDYCOJSA-N | [H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=CC(=C(OC(=O)N(CC)CC)C=C3CC[C@@]21[H])C1=CC=C(C=C1)C(F)(F)F | C30H34F3NO3 | null | null | (3aS,3bR,9bS,11aS)-11a-methyl-1-oxo-8-[4-(trifluoromethyl)phenyl]-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl N,N-diethylcarbamate | null | null | null |
InChI=1S/C30H26BNO3/c1-29(2)30(3,4)35-31(34-29)23-15-10-14-22-26-24(32(27(22)23)19-11-6-5-7-12-19)18-17-21-20-13-8-9-16-25(20)33-28(21)26/h5-18H,1-4H3 | AUJJVSOLJXPLQL-UHFFFAOYSA-N | CC1(C)OB(OC1(C)C)C1=C2N(C3=C(C4=C(C=C3)C3=CC=CC=C3O4)C2=CC=C1)C1=CC=CC=C1 | C30H26BNO3 | null | null | 9-phenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-20-oxa-9-azapentacyclo[11.7.0.0²,¹⁰.0³,⁸.0¹⁴,¹⁹]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene | null | null | null |
InChI=1S/C22H26Cl2FN3O/c23-18-8-9-19(24)21(14-18)27-22(29)26-10-4-12-28-11-3-5-16(15-28)13-17-6-1-2-7-20(17)25/h1-2,6-9,14,16H,3-5,10-13,15H2,(H2,26,27,29) | AUJKDYUNRFICCY-UHFFFAOYSA-N | FC1=C(CC2CCCN(CCCNC(=O)NC3=C(Cl)C=CC(Cl)=C3)C2)C=CC=C1 | C22H26Cl2FN3O | null | null | 1-(2,5-dichlorophenyl)-3-(3-{3-[(2-fluorophenyl)methyl]piperidin-1-yl}propyl)urea | null | null | null |
InChI=1S/C22H28N4O6S/c1-22(2)10-15(27)17(16(28)11-22)19(29)18-20(30)25(21(31)26(24-18)9-8-23)13-33(32)12-14-6-4-3-5-7-14/h14,27H,3-7,9-13H2,1-2H3 | AUJLNYIDFDULCR-UHFFFAOYSA-N | CC1(C)CC(O)=C(C(=O)C2=NN(CC#N)C(=O)N(C[S](=O)CC3CCCCC3)C2=O)C(=O)C1 | C22H28N4O6S | null | null | 2-[4-(cyclohexylmethanesulfinylmethyl)-6-(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-ene-1-carbonyl)-3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-2-yl]acetonitrile | null | null | null |
InChI=1S/C16H22O4/c1-16(2)19-12-15(20-16)10-14(17)8-9-18-11-13-6-4-3-5-7-13/h3-7,15H,8-12H2,1-2H3/t15-/m0/s1 | AUJOUFSRUYZZIQ-HNNXBMFYSA-N | CC1(OC[C@@H](O1)CC(=O)CCOCC2=CC=CC=C2)C | C16H22O4 | CC1(OCC(O1)CC(=O)CCOCC2=CC=CC=C2)C | 1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylmethoxybutan-2-one | 4-(benzyloxy)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butan-2-one | {"alternativeParents":["CHEMONTID:0004472","CHEMONTID:0001316","CHEMONTID:0000118","CHEMONTID:0004140","CHEMONTID:0001167","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0000124"],"directParent":"CHEMONTID:0002542","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteromonocyclic ... | null | null |
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