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/C26H34Cl2N2O6/c1-7-34-14-11-18(31)35-23-20(19-16(27)9-8-10-17(19)28)24(32)29-12-13-30(21(15(2)3)22(23)29)25(33)36-26(4,5)6/h8-10,15,21-22H,7,11-14H2,1-6H3 | AIWXYJQZMPYJHG-UHFFFAOYSA-N | CCOCCC(=O)OC1=C(C(=O)N2CCN(C(C(C)C)C12)C(=O)OC(C)(C)C)C1=C(Cl)C=CC=C1Cl | C26H34Cl2N2O6 | null | null | tert-butyl 7-(2,6-dichlorophenyl)-8-[(3-ethoxypropanoyl)oxy]-6-oxo-1-(propan-2-yl)-1H,2H,3H,4H,6H,8aH-pyrrolo[1,2-a]pyrazine-2-carboxylate | null | null | null |
InChI=1S/C4H12N.5C2H4O2.6ClH.3Mo.O/c1-5(2,3)4;5*1-2(3)4;;;;;;;;;;/h1-4H3;5*1H3,(H,3,4);6*1H;;;;/q+1;;;;;;;;;;;;;;+10;-2/p-9 | AIWZGHZDSFPBHF-UHFFFAOYSA-E | C[N+](C)(C)C.[Cl-][Mo]123456[O-]C(C)=[O][Mo+10]1178([Cl-][Mo]21([Cl-]3)([O-]C(=[O]4)C)([O]=C(C)[O-]7)([Cl-])[O--]58)([Cl-]6)[Cl-].O=C(C)O.O=C(C)O | C14H29Cl6Mo3NO11 | null | null | 3,7,11-trimethyl-1,5,9-tris(λ²-chloranidyl)-14,15,16-trichlora-2λ³-oxa-4λ³-oxa-6λ³-oxa-8λ³-oxa-10λ³-oxa-12λ³,13λ¹-dioxa-1,5,9-trimolybdanonacyclo[7.3.1.1¹,⁵.1¹,⁹.1⁵,⁹.0¹,⁵.0¹,⁹.0⁵,⁹.0⁵,¹³]hexadeca-3,7,11-triene-1,1,1,1,1,1,1,1,1,1-decakis(ylium)-2,6,10-triide-13,13,14,15,16-pentauide; bis(acetic acid); tetramethylazani... | null | null | null |
InChI=1S/C20H23N3O6S.2Na/c1-20(2)14-7-4-5-8-15(14)22(3)16(20)10-9-13-17(19(25)26)21-23(18(13)24)11-6-12-30(27,28)29;;/h4-5,7-10H,6,11-12H2,1-3H3,(H,25,26)(H,27,28,29);; | AIWZTYSRUSJAKG-UHFFFAOYSA-N | CN1C2=CC=CC=C2C(C)(C)C1=CC=C1C(=O)N(CCC[S](O)(=O)=O)N=C1C(O)=O.[Na].[Na] | C20H23N3Na2O6S | null | null | 5-oxo-1-(3-sulfopropyl)-4-[2-(1,3,3-trimethyl-2,3-dihydro-1H-indol-2-ylidene)ethylidene]-4,5-dihydro-1H-pyrazole-3-carboxylic acid disodium | null | null | null |
InChI=1S/C16H25NOS/c1-12(17-19(18)15(2,3)4)13-6-8-14(9-7-13)16(5)10-11-16/h6-9,12,17H,10-11H2,1-5H3/t12-,19+/m0/s1 | AIXCJOMOKBPYOX-HXPMCKFVSA-N | C[C@H](N[S@](=O)C(C)(C)C)C1=CC=C(C=C1)C1(C)CC1 | C16H25NOS | CC(C1=CC=C(C=C1)C2(CC2)C)NS(=O)C(C)(C)C | 2-methyl-N-[(1S)-1-[4-(1-methylcyclopropyl)phenyl]ethyl]propane-2-sulfinamide | (R)-2-methyl-N-[(1S)-1-[4-(1-methylcyclopropyl)phenyl]ethyl]propane-2-sulfinamide | {"intermediateNodes":[],"alternativeParents":["CHEMONTID:0001175","CHEMONTID:0003143","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"substituents":["Monocyclic benzene moiety","Aminosulfinyl compound","Sulfinic acid derivative","Sulfinic acid amide","Sulfinyl compound","Organic nitrogen compound","Organi... | {"us":2} | null |
InChI=1S/C38H60N12O12/c1-20(2)15-25(48-35(59)28-6-4-14-50(28)36(60)27(19-51)45-31(55)18-44-30(54)17-39)34(58)46-23(5-3-13-43-38(41)42)32(56)47-24(11-12-29(40)53)33(57)49-26(37(61)62)16-21-7-9-22(52)10-8-21/h7-10,20,23-28,51-52H,3-6,11-19,39H2,1-2H3,(H2,40,53)(H,44,54)(H,45,55)(H,46,58)(H,47,56)(H,48,59)(H,49,57)(H,61,6... | AIXHKGRSWUGXKW-QUQVWLGBSA-N | CC(C)C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)CNC(=O)CN | C38H60N12O12 | CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)NC(CCC(=O)N)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)O)NC(=O)C2CCCN2C(=O)C(CO)NC(=O)CNC(=O)CN | (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid | null | {"alternativeParents":["CHEMONTID:0004319","CHEMONTID:0004321","CHEMONTID:0004315","CHEMONTID:0004329","CHEMONTID:0004148","CHEMONTID:0004322","CHEMONTID:0002309","CHEMONTID:0002551","CHEMONTID:0000188","CHEMONTID:0003023","CHEMONTID:0002256","CHEMONTID:0004646","CHEMONTID:0001096","CHEMONTID:0001664","CHEMONTID:000417... | null | null |
InChI=1S/C16H11F5N2O2S/c17-12(18)7-26-14-10(24)4-8-2-1-3-11(13(8)14)25-15-22-5-9(6-23-15)16(19,20)21/h1-3,5-6,12,14H,4,7H2 | AIXHPZHPXUCQSZ-UHFFFAOYSA-N | FC(F)CSC1C(=O)CC2=CC=CC(OC3=NC=C(C=N3)C(F)(F)F)=C12 | C16H11F5N2O2S | null | null | 1-[(2,2-difluoroethyl)sulfanyl]-7-{[5-(trifluoromethyl)pyrimidin-2-yl]oxy}-2,3-dihydro-1H-inden-2-one | null | null | null |
InChI=1S/C18H17NO3/c1-22-17-16(13-7-3-2-4-8-13)14-9-5-6-10-15(14)19(11-12-20)18(17)21/h2-10,20H,11-12H2,1H3 | AIXHQEVRCZMSHQ-UHFFFAOYSA-N | COC1=C(C2=CC=CC=C2)C2=CC=CC=C2N(CCO)C1=O | C18H17NO3 | null | null | 1-(2-hydroxyethyl)-3-methoxy-4-phenyl-1,2-dihydroquinolin-2-one | null | null | null |
InChI=1S/C31H37N5O4.ClH/c1-4-40-29(39)31(17-21-10-12-22(18-32)13-11-21)14-7-15-36(20-31)27(37)26(35-28(38)30(2,3)33)16-23-19-34-25-9-6-5-8-24(23)25;/h5-6,8-13,19,26,34H,4,7,14-17,20,33H2,1-3H3,(H,35,38);1H/t26-,31-;/m1./s1 | AIXLLKXFEOCICA-GHTUPXNNSA-N | Cl.CCOC(=O)[C@@]1(CC2=CC=C(C=C2)C#N)CCCN(C1)C(=O)[C@@H](CC1=CNC2=CC=CC=C12)NC(=O)C(C)(C)N | C31H38ClN5O4 | Cl.CCOC(=O)C1(CC2=CC=C(C=C2)C#N)CCCN(C1)C(=O)C(CC1=CNC2=CC=CC=C12)NC(=O)C(C)(C)N | null | ethyl (3R)-1-[(2R)-2-(2-amino-2-methylpropanamido)-3-(1H-indol-3-yl)propanoyl]-3-[(4-cyanophenyl)methyl]piperidine-3-carboxylate hydrochloride | null | null | null |
InChI=1S/C13H16OS/c1-13(2,3)15-12(10-14)9-11-7-5-4-6-8-11/h4-10H,1-3H3/b12-9- | AIXMEWUZYCSQLU-XFXZXTDPSA-N | CC(C)(C)S\C(C=O)=C/C1=CC=CC=C1 | C13H16OS | null | null | (2Z)-2-(tert-butylsulfanyl)-3-phenylprop-2-enal | null | null | null |
InChI=1S/C27H30ClF3N8O4S2/c1-14-10-16-22(38(4)18(34-16)12-45(6,32)42)20(25(41)36-26(2,3)13-44-5)21(14)35-24(40)17-11-19(43-27(29,30)31)37-39(17)23-15(28)8-7-9-33-23/h7-11,32H,12-13H2,1-6H3,(H,35,40)(H,36,41) | AIXNCXHWSCHVRY-UHFFFAOYSA-N | CSCC(C)(C)NC(=O)C1=C2N(C)C(C[S](C)(=N)=O)=NC2=CC(C)=C1NC(=O)C1=CC(OC(F)(F)F)=NN1C1=C(Cl)C=CC=N1 | C27H30ClF3N8O4S2 | CSCC(C)(C)NC(=O)C1=C2N(C)C(CS(C)(=N)=O)=NC2=CC(C)=C1NC(=O)C1=CC(OC(F)(F)F)=NN1C1=C(Cl)C=CC=N1 | null | 6-[1-(3-chloropyridin-2-yl)-3-(trifluoromethoxy)-1H-pyrazole-5-amido]-2-{[imino(methyl)oxo-λ⁶-sulfanyl]methyl}-1,5-dimethyl-N-[2-methyl-1-(methylsulfanyl)propan-2-yl]-1H-1,3-benzodiazole-7-carboxamide | null | null | null |
InChI=1S/C18H14Cl2N8O2S/c1-27-18(29)28(26-25-27)12-4-3-5-13(31-2)11(12)9-30-14-7-6-10(8-21-14)15-16(19)22-17(20)24-23-15/h3-8H,9H2,1-2H3 | AIXNDJPGJFOSHB-UHFFFAOYSA-N | CSC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=CC=C(C=N1)C1=NN=C(Cl)N=C1Cl | C18H14Cl2N8O2S | null | null | 1-[2-({[5-(3,5-dichloro-1,2,4-triazin-6-yl)pyridin-2-yl]oxy}methyl)-3-(methylsulfanyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C46H50N4O12/c1-6-14-61-44(54)48-26-30-18-29(28-10-8-11-31(19-28)56-3)25-47(30)41(51)32-20-37(57-4)39(22-34(32)48)59-16-9-17-60-40-23-35-33(21-38(40)58-5)42(52)49-27-46(12-13-46)24-36(49)43(53)50(35)45(55)62-15-7-2/h6-8,10-11,19-23,25,30,36,43,53H,1-2,9,12-18,24,26-27H2,3-5H3/t30-,36-,43?/m0/s1 | AIXNZSKJGSSVLO-NKARHXILSA-N | [H][C@@]12CC(=CN1C(=O)C1=CC(OC)=C(OCCCOC3=C(OC)C=C4C(=C3)N(C(O)[C@]3([H])CC5(CC5)CN3C4=O)C(=O)OCC=C)C=C1N(C2)C(=O)OCC=C)C1=CC(OC)=CC=C1 | C46H50N4O12 | null | null | prop-2-en-1-yl (7'S)-8'-hydroxy-13'-methoxy-12'-(3-{[(7S)-13-methoxy-5-(3-methoxyphenyl)-2-oxo-9-[(prop-2-en-1-yloxy)carbonyl]-3,9-diazatricyclo[8.4.0.0³,⁷]tetradeca-1(14),4,10,12-tetraen-12-yl]oxy}propoxy)-2'-oxo-3',9'-diazaspiro[cyclopropane-1,5'-tricyclo[8.4.0.0³,⁷]tetradecane]-1'(14'),10',12'-triene-9'-carboxylate | null | null | null |
InChI=1S/C38H67N9O11/c1-11-21(8)28(39)35(55)43-24(15-18(2)3)33(53)40-16-26(49)44-29(19(4)5)37(57)45-30(20(6)7)36(56)42-22(9)32(52)46-31(23(10)48)38(58)47-14-12-13-25(47)34(54)41-17-27(50)51/h18-25,28-31,48H,11-17,39H2,1-10H3,(H,40,53)(H,41,54)(H,42,56)(H,43,55)(H,44,49)(H,45,57)(H,46,52)(H,50,51)/t21-,22-,23+,24-,25-,2... | AIXUBNOXSWQIQH-IIMVBQHGSA-N | CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)NCC(O)=O | C38H67N9O11 | null | null | 2-{[(2S)-1-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S,3S)-2-amino-3-methylpentanamido]-4-methylpentanamido]acetamido}-3-methylbutanamido]-3-methylbutanamido]propanamido]-3-hydroxybutanoyl]pyrrolidin-2-yl]formamido}acetic acid | null | null | null |
InChI=1S/C18H20N2O3/c1-13(21)17(20(2)14-9-5-4-6-10-14)18(22)19-15-11-7-8-12-16(15)23-3/h4-12,21H,1-3H3,(H,19,22)/b17-13+ | AIYAQSSUJOIONF-GHRIWEEISA-N | COC1=C(NC(=O)C(\N(C)C2=CC=CC=C2)=C(\C)O)C=CC=C1 | C18H20N2O3 | null | null | (2E)-3-hydroxy-N-(2-methoxyphenyl)-2-[methyl(phenyl)amino]but-2-enamide | null | null | null |
InChI=1S/C45H71N15O12/c1-23(2)16-31(58-43(71)33(18-27-19-50-22-53-27)57-38(66)28(46)21-61)41(69)55-29(12-9-15-51-45(48)49)40(68)60-36(24(3)4)44(72)59-32(17-26-10-7-6-8-11-26)42(70)56-30(13-14-34(47)62)39(67)54-25(5)37(65)52-20-35(63)64/h6-8,10-11,19,22-25,28-33,36,61H,9,12-18,20-21,46H2,1-5H3,(H2,47,62)(H,50,53)(H,52,6... | AIYDLRFLKFFDMF-RHAPFUDLSA-N | CC(C)C[C@H](NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)NCC(O)=O | C45H71N15O12 | null | null | 2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-3-(1H-imidazol-5-yl)propanamido]-4-methylpentanamido]-5-carbamimidamidopentanamido]-3-methylbutanamido]-3-phenylpropanamido]-4-carbamoylbutanamido]propanamido]acetic acid | null | null | null |
InChI=1S/C18H18N2O2/c21-16-12-11-15(20-22)18(19-16)17(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,17-18,22H,11-12H2,(H,19,21) | AIYFBUVAQHDOBO-UHFFFAOYSA-N | ON=C1CCC(=O)NC1C(C1=CC=CC=C1)C1=CC=CC=C1 | C18H18N2O2 | C1CC(=O)NC(C1=NO)C(C2=CC=CC=C2)C3=CC=CC=C3 | 6-benzhydryl-5-hydroxyiminopiperidin-2-one | 6-(diphenylmethyl)-5-(hydroxyimino)piperidin-2-one | {"alternativeParents":["CHEMONTID:0001581","CHEMONTID:0000164","CHEMONTID:0001663","CHEMONTID:0000411","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0000369","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteromonocyclic ... | {"ca":1,"de":1,"ep":2,"jp":1,"nz":1,"us":2} | null |
InChI=1S/C40H27N3O/c1-26-19-20-29(30-21-22-37-35(25-30)33-17-8-9-18-36(33)44-37)24-34(26)31-15-10-16-32(23-31)40-42-38(27-11-4-2-5-12-27)41-39(43-40)28-13-6-3-7-14-28/h2-25H,1H3 | AIYFOIILNDOCHQ-UHFFFAOYSA-N | CC1=C(C=C(C=C1)C2=CC3=C(C=C2)OC4=CC=CC=C43)C5=CC(=CC=C5)C6=NC(=NC(=N6)C7=CC=CC=C7)C8=CC=CC=C8 | C40H27N3O | CC1=C(C=C(C=C1)C2=CC3=C(C=C2)OC4=CC=CC=C43)C5=CC(=CC=C5)C6=NC(=NC(=N6)C7=CC=CC=C7)C8=CC=CC=C8 | 2-[3-(5-dibenzofuran-2-yl-2-methylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine | 2-(2'-methyl-5'-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-4-yl}-[1,1'-biphenyl]-3-yl)-4,6-diphenyl-1,3,5-triazine | null | null | null |
InChI=1S/C19H17ClF2N2O5S/c1-8(2)27-19(26)28-14-9(3)23-24(4)16(25)13(14)12-10-6-5-7-11(20)15(10)30-17(12)29-18(21)22/h5-8,18H,1-4H3 | AIYOSIKILPGEIW-UHFFFAOYSA-N | CC(C)OC(=O)OC1=C(C2=C(OC(F)F)SC3=C(Cl)C=CC=C23)C(=O)N(C)N=C1C | C19H17ClF2N2O5S | null | null | 5-[7-chloro-2-(difluoromethoxy)-1-benzothiophen-3-yl]-1,3-dimethyl-6-oxo-1,6-dihydropyridazin-4-yl propan-2-yl carbonate | null | null | null |
InChI=1S/C17H12ClF3N2O/c1-9-22-17(21)16(12-5-3-10(19)7-14(12)20)23(9)11-4-6-13(18)15(8-11)24-2/h3-8H,1-2H3 | AIYPTSAAVNSJPM-UHFFFAOYSA-N | COC1=C(Cl)C=CC(=C1)N1C(C)=NC(F)=C1C1=C(F)C=C(F)C=C1 | C17H12ClF3N2O | null | null | 1-(4-chloro-3-methoxyphenyl)-5-(2,4-difluorophenyl)-4-fluoro-2-methyl-1H-imidazole | null | null | null |
InChI=1S/C19H11BrClF2N3O4/c1-8(27)29-16-15(18(28)26(2)25-17(16)20)14-10-4-3-5-11(21)13(10)9(7-24)6-12(14)30-19(22)23/h3-6,19H,1-2H3 | AIYQFPVYNREQLZ-UHFFFAOYSA-N | CN1N=C(Br)C(OC(C)=O)=C(C1=O)C1=C(OC(F)F)C=C(C#N)C2=C1C=CC=C2Cl | C19H11BrClF2N3O4 | null | null | 3-bromo-5-[5-chloro-4-cyano-2-(difluoromethoxy)naphthalen-1-yl]-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl acetate | null | null | null |
InChI=1S/C44H62N12O14/c1-20(2)11-28(52-43(68)32(15-35(60)61)55-41(66)29(51-33(57)16-45)12-24-17-47-27-10-8-7-9-26(24)27)40(65)53-30(13-25-18-46-19-48-25)42(67)54-31(14-34(58)59)39(64)50-22(5)37(62)49-23(6)38(63)56-36(21(3)4)44(69)70/h7-10,17-23,28-32,36,47H,11-16,45H2,1-6H3,(H,46,48)(H,49,62)(H,50,64)(H,51,57)(H,52,68)... | AIYQNJMUCDPMMB-XCHISJESSA-N | CC(C)C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)CN)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(O)=O | C44H62N12O14 | null | null | (2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-(2-aminoacetamido)-3-(1H-indol-3-yl)propanamido]-3-carboxypropanamido]-4-methylpentanamido]-3-(1H-imidazol-5-yl)propanamido]-3-carboxypropanamido]propanamido]propanamido]-3-methylbutanoic acid | null | null | null |
InChI=1S/C22H34O2/c1-20(2)12-8-13-21(3)18(20)11-14-22(4,23)19(21)16-24-15-17-9-6-5-7-10-17/h5-7,9-10,18-19,23H,8,11-16H2,1-4H3/t18-,19+,21-,22+/m0/s1 | AIYSSNSKQUQHLH-YUVXSKOASA-N | [H][C@@]12CC[C@@](C)(O)[C@H](COCC3=CC=CC=C3)[C@@]1(C)CCCC2(C)C | C22H34O2 | null | null | (1S,2R,4aS,8aS)-1-[(benzyloxy)methyl]-2,5,5,8a-tetramethyl-decahydronaphthalen-2-ol | null | null | null |
InChI=1S/ClH.Cs/h1H;/q;+1/p-1/i;1+0 | AIYUHDOJVYHVIT-QMVMUTFZSA-M | Cl[133Cs] | ClCs | null | null | chloro(¹³³Cs)caesium | null | null | null |
InChI=1S/C20H13Cl2F6N5/c1-32-18(20(26,27)28,12-3-4-13(14(21)7-12)19(23,24)25)8-16(31-32)11-2-5-17(15(22)6-11)33-10-29-9-30-33/h2-7,9-10H,8H2,1H3 | AIYXJXNQZXHSMP-UHFFFAOYSA-N | CN1N=C(CC1(C1=CC(Cl)=C(C=C1)C(F)(F)F)C(F)(F)F)C1=CC(Cl)=C(C=C1)N1C=NC=N1 | C20H13Cl2F6N5 | CN1N=C(CC1(C1=CC(Cl)=C(C=C1)C(F)(F)F)C(F)(F)F)C1=CC(Cl)=C(C=C1)N1C=NC=N1 | null | 1-(2-chloro-4-{5-[3-chloro-4-(trifluoromethyl)phenyl]-1-methyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-3-yl}phenyl)-1H-1,2,4-triazole | null | null | null |
InChI=1S/C31H25ClN2O4S/c1-2-18-9-6-7-12-22(18)34-26(23-13-8-16-38-23)30(32)33-25(31(34)37)28(36)24-27(35)19-14-15-20(17-19)29(24)39-21-10-4-3-5-11-21/h3-13,16,19-20H,2,14-15,17H2,1H3 | AIYYNAZLWGFJRX-UHFFFAOYSA-N | CCC1=C(C=CC=C1)N1C(=O)C(=NC(Cl)=C1C1=CC=CO1)C(=O)C1=C(SC2=CC=CC=C2)C2CCC(C2)C1=O | C31H25ClN2O4S | null | null | 5-chloro-1-(2-ethylphenyl)-6-(furan-2-yl)-3-[4-oxo-2-(phenylsulfanyl)bicyclo[3.2.1]oct-2-ene-3-carbonyl]-1,2-dihydropyrazin-2-one | null | null | null |
InChI=1S/C16H16ClF3N4O2/c1-26-7-3-6-21-15(25)14-12(16(18,19)20)9-13(23-24-14)22-11-5-2-4-10(17)8-11/h2,4-5,8-9H,3,6-7H2,1H3,(H,21,25)(H,22,23) | AIYZFHIHBKXMQD-UHFFFAOYSA-N | COCCCNC(=O)C1=C(C=C(NC2=CC(Cl)=CC=C2)N=N1)C(F)(F)F | C16H16ClF3N4O2 | null | null | 6-[(3-chlorophenyl)amino]-N-(3-methoxypropyl)-4-(trifluoromethyl)pyridazine-3-carboxamide | null | null | null |
InChI=1S/C24H25N2.2C10H9N2.Ir/c1-6-24(7-2)21-15(3)25-22-18-12-9-8-11-16(18)17-13-10-14-19(23(24,4)5)20(17)26(21)22;2*1-9-7-8-12(11-9)10-5-3-2-4-6-10;/h8-11,13-14H,6-7H2,1-5H3;2*2-5,7-8H,1H3;/q3*-1;+3/i3D3;;; | AIYZFJSHEFQZOQ-DXHMZEATSA-N | [2H]C([2H])([2H])C1=C2N3C4=[N]1[Ir+3]15([C-]6=CC=CC=C6N6C=CC(C)=[N]16)([C-]1=CC=CC=C1N1C=CC(C)=[N]51)[C-]1=CC=CC(=C41)C1=CC=CC(=C31)C(C)(C)C2(CC)CC |c:7,13,15,19,28,30,34,43,51,t:4,11,22,26,37,41,45,49,53,(8.4,9.12,;7.18,9.66,;7.74,10.88,;6.41,10.76,;6.08,8.9,;4.54,8.9,;4.06,7.43,;5.31,6.52,;6.56,7.43,;9.51,5.76,;9.48,... | C44H43IrN6 | null | null | null | null | null | null |
InChI=1S/C23H26ClN3O5S/c1-16(22(28)23-25-12-19(24)13-26-23)33(29,30)27(14-17-4-8-20(31-2)9-5-17)15-18-6-10-21(32-3)11-7-18/h4-13,16,22,28H,14-15H2,1-3H3/t16-,22+/m1/s1 | AIZAMWKTUCIUTQ-NOSZSVDRSA-N | COC1=CC=C(CN(CC2=CC=C(OC)C=C2)[S](=O)(=O)[C@H](C)[C@H](O)C2=NC=C(Cl)C=N2)C=C1 | C23H26ClN3O5S | null | null | (1R,2R)-1-(5-chloropyrimidin-2-yl)-1-hydroxy-N,N-bis[(4-methoxyphenyl)methyl]propane-2-sulfonamide | null | null | null |
InChI=1S/C7H9N3O3/c1-4(10-7(9)12)5(3-8)6(11)13-2/h1-2H3,(H3,9,10,12) | AIZAWHDZVVKBHS-UHFFFAOYSA-N | COC(=O)C(C#N)=C(C)NC(N)=O | C7H9N3O3 | CC(=C(C#N)C(=O)OC)NC(=O)N | methyl 3-(carbamoylamino)-2-cyanobut-2-enoate | methyl 3-(carbamoylamino)-2-cyanobut-2-enoate | null | null | null |
InChI=1S/C23H21ClF5N5O4S/c1-39-19-9-32(5-6-33(19)18(35)8-34-17(21(28)29)7-15(31-34)20(26)27)23-30-16(11-38-23)22(36)37-10-12-13(24)3-2-4-14(12)25/h2-4,7,11,19-21H,5-6,8-10H2,1H3 | AIZBCYAPJSAKHP-UHFFFAOYSA-N | CSC1CN(CCN1C(=O)CN1N=C(C=C1C(F)F)C(F)F)C1=NC(=CO1)C(=O)OCC1=C(Cl)C=CC=C1F | C23H21ClF5N5O4S | CSC1CN(CCN1C(=O)CN1N=C(C=C1C(F)F)C(F)F)C1=NC(=CO1)C(=O)OCC1=C(Cl)C=CC=C1F | null | (2-chloro-6-fluorophenyl)methyl 2-(4-{2-[3,5-bis(difluoromethyl)-1H-pyrazol-1-yl]acetyl}-3-(methylsulfanyl)piperazin-1-yl)-1,3-oxazole-4-carboxylate | null | null | null |
InChI=1S/C21H34BN6.Cd.I/c1-19(2,3)16-10-13-26(23-16)22(27-14-11-17(24-27)20(4,5)6)28-15-12-18(25-28)21(7,8)9;;/h10-15,22H,1-9H3;;/q-1;+2;-1 | AIZDXRBSICXQDO-UHFFFAOYSA-N | [H-][B+3]12[N-]3C=CC(=[N]3[Cd++]([I-])([N]3=C(C=C[N-]13)C(C)(C)C)[N]1=C(C=C[N-]21)C(C)(C)C)C(C)(C)C |c:3,5,12,23,t:10,21,(5.03,7.22,;5.48,5.75,;4.45,6.24,;3.21,7.15,;1.96,6.24,;2.44,4.78,;3.98,4.78,;5,4.61,;3.83,3.61,;6.99,5.42,;8.4,6.05,;8.24,7.58,;6.73,7.9,;5.96,6.56,;9.73,5.28,;9.73,3.74,;11.06,4.51,;11.06,6.05,;5.0... | C21H34BCdIN6 | [H-][B+3]12[N-]3C=CC(=[N]3[Cd++]([I-])([N]3=C(C=C[N-]13)C(C)(C)C)[N]1=C(C=C[N-]21)C(C)(C)C)C(C)(C)C | null | null | null | null | null |
InChI=1S/C21H23N3O2/c1-4-21(2,3)18-14(13-8-5-6-9-15(13)22-18)12-16-20(26)24-11-7-10-17(24)19(25)23-16/h4-6,8-9,22,25H,1,7,10-12H2,2-3H3 | AIZFZDALDJOIOC-UHFFFAOYSA-N | CC(C)(C=C)C1=C(C2=CC=CC=C2N1)CC3=NC(=C4CCCN4C3=O)O | C21H23N3O2 | CC(C)(C=C)C1=C(C2=CC=CC=C2N1)CC3=NC(=C4CCCN4C3=O)O | 1-hydroxy-3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazin-4-one | 1-hydroxy-3-{[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl}-4H,6H,7H,8H-pyrrolo[1,2-a]pyrazin-4-one | {"alternativeParents":["CHEMONTID:0000343","CHEMONTID:0002257","CHEMONTID:0000067","CHEMONTID:0002448","CHEMONTID:0004144","CHEMONTID:0000160","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0004196","intermediateNodes":[],"kingdom":"CHEMONT... | null | null |
InChI=1S/C28H28ClF2N5O6/c1-35-20(18-5-6-21(42-2)24(31)23(18)30)14-33-25(35)27(40)34-16-3-4-17(19(29)13-16)28(41)36-11-8-15(9-12-36)26(39)32-10-7-22(37)38/h3-6,13-15H,7-12H2,1-2H3,(H,32,39)(H,34,40)(H,37,38) | AIZMWHNUSSCQPJ-UHFFFAOYSA-N | CN1C(=CN=C1C(=O)NC2=CC(=C(C=C2)C(=O)N3CCC(CC3)C(=O)NCCC(=O)O)Cl)C4=C(C(=C(C=C4)OC)F)F | C28H28ClF2N5O6 | COc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCC(C(=O)NCCC(=O)O)CC4)c(Cl)c3)n2C)c(F)c1F | 3-[[1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carbonyl]amino]propanoic acid | 3-[(1-{2-chloro-4-[5-(2,3-difluoro-4-methoxyphenyl)-1-methyl-1H-imidazole-2-amido]benzoyl}piperidin-4-yl)formamido]propanoic acid | null | null | null |
InChI=1S/C12H35BrO6Si6/c1-20(2)14-21(3,4)16-23(7,8)18-25(11,12-13)19-24(9,10)17-22(5,6)15-20/h12H2,1-11H3 | AIZRRSXJBTWIJZ-UHFFFAOYSA-N | C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(CBr)O[Si](C)(C)O[Si](C)(C)O1 | C12H35BrO6Si6 | null | null | 2-(bromomethyl)-2,4,4,6,6,8,8,10,10,12,12-undecamethylcyclohexasiloxane | null | null | null |
InChI=1S/C23H15ClFN3O2/c24-17-10-20(23(25)28-14-17)21(13-27)19(16-6-4-5-15(9-16)12-26)11-22(29)30-18-7-2-1-3-8-18/h1-10,14,19,21H,11H2/t19-,21+/m1/s1 | AJAJGKNPYALQGN-LMPOMZQGSA-N | FC1=C(C=C(Cl)C=N1)[C@@H](C#N)[C@H](CC(=O)OC1=CC=CC=C1)C1=CC(=CC=C1)C#N | C23H15ClFN3O2 | null | null | phenyl (3S,4S)-4-(5-chloro-2-fluoropyridin-3-yl)-4-cyano-3-(3-cyanophenyl)butanoate | null | null | null |
InChI=1S/C20H42O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h17-21H,6-16H2,1-5H3/t18-,19-,20?/m1/s1/i1D3,2D3,3D3,4D3,5D3,6D2,7D2,8D2,9D2,10D2,11D2,12D2,13D2,14D2,15D2,16D2,17D,18D,19D,20D | AJAKLDUGVSKVDG-RRRVUFHXSA-N | [2H]C([2H])([2H])C([2H])(C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[C@@]([2H])(C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[C@@]([2H])(C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])(C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])O | C20H42O | null | null | (7R,11R)-tetra(²H₃)methyl(²H₂₉)hexadecan-1-ol | null | null | null |
InChI=1S/C22H33ClN6O5S/c1-3-4-5-6-7-8-9-10-13-33-22(31)34-19(18(30)27(2)32)29-12-11-28(21(29)26-16-24)15-17-14-25-20(23)35-17/h14,19,32H,3-13,15H2,1-2H3/b26-21+ | AJANRRRLPYSMMP-YYADALCUSA-N | CCCCCCCCCCOC(=O)OC(N1CCN(CC2=CN=C(Cl)S2)\C1=N/C#N)C(=O)N(C)O | C22H33ClN6O5S | null | null | 2-[(2E)-3-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(cyanoimino)imidazolidin-1-yl]-2-{[(decyloxy)carbonyl]oxy}-N-hydroxy-N-methylacetamide | null | null | null |
InChI=1S/C18H19N3O/c1-3-18(21-11-10-19-13-21)17-9-6-15(12-20-17)14-4-7-16(22-2)8-5-14/h4-13,18H,3H2,1-2H3 | AJAOCXZPULDCEO-UHFFFAOYSA-N | CCC(C1=NC=C(C=C1)C2=CC=C(C=C2)OC)N3C=CN=C3 | C18H19N3O | CCC(C1=NC=C(C=C1)C2=CC=C(C=C2)OC)N3C=CN=C3 | 2-(1-imidazol-1-ylpropyl)-5-(4-methoxyphenyl)pyridine | 2-[1-(1H-imidazol-1-yl)propyl]-5-(4-methoxyphenyl)pyridine | {"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0002311","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002317","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromat... | {"jp":1,"us":2,"wo":1} | null |
InChI=1S/C60H46BN3Si/c1-59(2,3)36-31-42-43-32-37(60(4,5)6)34-52-55(43)64-54(42)45(33-36)61-44-22-16-25-49-56(44)63(47-24-14-13-23-46(47)62(49)38-18-8-7-9-19-38)48-29-30-51(57(64)53(48)61)65(52)50-26-15-12-21-40(50)41-28-27-35-17-10-11-20-39(35)58(41)65/h7-34H,1-6H3 | AJAQFKOWNWXBJE-UHFFFAOYSA-N | CC(C)(C)C1=CC2=C3N4C5=C(C=C(C=C5[Si]5(C6=CC=CC=C6C6=CC=C7C=CC=CC7=C56)C5=CC=C6N7C8=CC=CC=C8N(C8=CC=CC=C8)C8=C7C(=CC=C8)B2C6=C45)C(C)(C)C)C3=C1 | C60H46BN3Si | null | null | 9,14-di-tert-butyl-29-phenyl-5,22,29-triaza-17-sila-2-boraspiro[decacyclo[20.11.1.1⁵,¹².0²,⁷.0³,²¹.0⁴,¹⁸.0⁶,¹¹.0²³,²⁸.0³⁰,³⁴.0¹⁶,³⁵]pentatriacontane-17,17'-tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadecane]-1(33),1',3,3',5',6,7',8,9',10,11',12(35),13,13',15,15',18,20,23,25,27,30(34),31-tricosaene | null | null | null |
InChI=1S/C21H20F3N3O2/c1-20(8-9-20)27-19(29)16-10-14(11-17(25-16)26-18(28)13-2-3-13)12-4-6-15(7-5-12)21(22,23)24/h4-7,10-11,13H,2-3,8-9H2,1H3,(H,27,29)(H,25,26,28) | AJAVCDRGZCBVPG-UHFFFAOYSA-N | CC1(CC1)NC(=O)C1=CC(=CC(NC(=O)C2CC2)=N1)C1=CC=C(C=C1)C(F)(F)F | C21H20F3N3O2 | null | null | 6-cyclopropaneamido-N-(1-methylcyclopropyl)-4-[4-(trifluoromethyl)phenyl]pyridine-2-carboxamide | null | null | null |
InChI=1S/C24H27ClN6O.C4H6O6/c1-29(23(32)14-26)17-18-3-2-4-19(13-18)20-15-27-24(28-16-20)31-11-9-30(10-12-31)22-7-5-21(25)6-8-22;5-1(3(7)8)2(6)4(9)10/h2-8,13,15-16H,9-12,14,17,26H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1 | AJAXGEMECDKNNH-LREBCSMRSA-N | O[C@H]([C@@H](O)C(O)=O)C(O)=O.CN(CC1=CC=CC(=C1)C1=CN=C(N=C1)N1CCN(CC1)C1=CC=C(Cl)C=C1)C(=O)CN | C28H33ClN6O7 | null | null | (2R,3R)-2,3-dihydroxybutanedioic acid; 2-amino-N-[(3-{2-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidin-5-yl}phenyl)methyl]-N-methylacetamide | null | null | null |
InChI=1S/C19H24N4O5S/c1-5-15(18(22-27-4)17-10-11-20-29-17)21-28-12-14-8-6-7-9-16(14)23(13-25-2)19(24)26-3/h6-11H,5,12-13H2,1-4H3/b21-15+,22-18- | AJAXUEPORONNSL-AAYKTNCRSA-N | CC\C(=N/OCC1=C(C=CC=C1)N(COC)C(=O)OC)\C(=N\OC)\C1=CC=NS1 | C19H24N4O5S | null | null | methyl N-{2-[(3E,5Z)-4-ethyl-5-(1,2-thiazol-5-yl)-2,7-dioxa-3,6-diazaocta-3,5-dien-1-yl]phenyl}-N-(methoxymethyl)carbamate | null | null | null |
InChI=1S/C25H39N5O8/c1-24(2,3)37-15-18(28-23(35)38-25(4,5)6)20(32)29-30(7)21(33)17(13-19(26)31)27-22(34)36-14-16-11-9-8-10-12-16/h8-12,17-18H,13-15H2,1-7H3,(H2,26,31)(H,27,34)(H,28,35)(H,29,32)/t17-,18-/m0/s1 | AJBAQXCUVVYOJZ-ROUUACIJSA-N | CN(NC(=O)[C@H](COC(C)(C)C)NC(=O)OC(C)(C)C)C(=O)[C@H](CC(N)=O)NC(=O)OCC1=CC=CC=C1 | C25H39N5O8 | CN(NC(=O)C(COC(C)(C)C)NC(=O)OC(C)(C)C)C(=O)C(CC(N)=O)NC(=O)OCC1=CC=CC=C1 | null | benzyl N-[(1S)-1-{N'-[(2S)-3-(tert-butoxy)-2-{[(tert-butoxy)carbonyl]amino}propanoyl]-N-methylhydrazinecarbonyl}-2-carbamoylethyl]carbamate | null | null | null |
InChI=1S/C22H16N6O2/c1-2-19(29)26-15-4-3-5-16(9-15)30-20-12-24-22-21(27-20)17(11-23-22)13-6-7-18-14(8-13)10-25-28-18/h2-12H,1H2,(H,23,24)(H,25,28)(H,26,29) | AJBBIBHPHWYGDP-UHFFFAOYSA-N | C=CC(=O)NC1=CC(=CC=C1)OC2=CN=C3C(=N2)C(=CN3)C4=CC5=C(C=C4)NN=C5 | C22H16N6O2 | C=CC(=O)NC1=CC(=CC=C1)OC2=CN=C3C(=N2)C(=CN3)C4=CC5=C(C=C4)NN=C5 | N-[3-[[7-(1H-indazol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide | N-(3-{[7-(1H-indazol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy}phenyl)prop-2-enamide | null | {"wo":1} | null |
InChI=1S/C11H12BrN3O/c1-11(2)9(14-15-10(11)16)6-3-7(12)5-8(13)4-6/h3-5H,13H2,1-2H3,(H,15,16) | AJBFMAPYYSWHBU-UHFFFAOYSA-N | CC1(C)C(=O)NN=C1C1=CC(Br)=CC(N)=C1 | C11H12BrN3O | CC1(C(=NNC1=O)C2=CC(=CC(=C2)Br)N)C | 3-(3-amino-5-bromophenyl)-4,4-dimethyl-1H-pyrazol-5-one | 3-(3-amino-5-bromophenyl)-4,4-dimethyl-4,5-dihydro-1H-pyrazol-5-one | {"intermediateNodes":[],"alternativeParents":["CHEMONTID:0001098","CHEMONTID:0000205","CHEMONTID:0001029","CHEMONTID:0000347","CHEMONTID:0004139","CHEMONTID:0002450","CHEMONTID:0001515","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"substituents":["Aniline or substituted anilines","Bromobenzene","Haloben... | {"de":1,"jp":1,"wo":1,"ep":1,"ca":1} | null |
InChI=1S/C16H13N3O4/c20-15(12-5-7-13(8-6-12)19(22)23)17-16(21)18-10-9-11-3-1-2-4-14(11)18/h1-8H,9-10H2,(H,17,20,21) | AJBFXGBCJVTTGX-UHFFFAOYSA-N | O=C(NC(=O)C1=CC=C(C=C1)[N](=O)=O)N1CCC2=CC=CC=C12 | C16H13N3O4 | null | null | N-(2,3-dihydro-1H-indole-1-carbonyl)-4-nitrobenzamide | null | null | null |
InChI=1S/C9H21O4P.K/c1-2-3-4-5-6-7-8-9-13-14(10,11)12;/h2-9H2,1H3,(H2,10,11,12); | AJBGJRQQFPOUBT-UHFFFAOYSA-N | [K].CCCCCCCCCO[P](O)(O)=O | C9H21KO4P | CCCCCCCCCOP(=O)(O)O.[K] | nonyl dihydrogen phosphate;potassium | (nonyloxy)phosphonic acid potassium | {"alternativeparents":["CHEMONTID:0004099","CHEMONTID:0000323","CHEMONTID:0003940","CHEMONTID:0004150"],"class":"CHEMONTID:0000402","directparent":"CHEMONTID:0003458","intermediatenodes":["CHEMONTID:0003457"],"kingdom":"CHEMONTID:0000000","molecularframework":"Aliphatic acyclic compounds","subclass":"CHEMONTID:0000408"... | {"ep":2,"us":4,"wo":3} | null |
InChI=1S/C10H4Cl2F3NOS2/c11-8-9(12)18-10(16-8)19(17)3-4-1-2-5(13)7(15)6(4)14/h1-2H,3H2/t19-/m0/s1 | AJBIOTNVRKRNGS-IBGZPJMESA-N | FC1=C(F)C(F)=C(C[S@](=O)C2=NC(Cl)=C(Cl)S2)C=C1 | C10H4Cl2F3NOS2 | null | null | 4,5-dichloro-2-[(S)-(2,3,4-trifluorophenyl)methanesulfinyl]-1,3-thiazole | null | null | null |
InChI=1S/C33H48N4O5/c1-6-8-9-11-23(5)37(33-34-17-24(10-7-2)18-35-33)30(38)20-36-19-26(25-13-15-28-29(16-25)42-21-41-28)31(32(39)40)27(36)14-12-22(3)4/h13,15-18,22-23,26-27,31H,6-12,14,19-21H2,1-5H3,(H,39,40)/t23?,26-,27+,31-/m1/s1 | AJBJGERRCDZDMW-REDBVMPHSA-N | CCCCCC(C)N(C(=O)CN1C[C@@H]([C@H]([C@@H]1CCC(C)C)C(O)=O)C1=CC=C2OCOC2=C1)C1=NC=C(CCC)C=N1 | C33H48N4O5 | CCCCCC(C)N(C(=O)CN1CC(C(C1CCC(C)C)C(O)=O)C1=CC=C2OCOC2=C1)C1=NC=C(CCC)C=N1 | null | (2S,3R,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-{[(heptan-2-yl)(5-propylpyrimidin-2-yl)carbamoyl]methyl}-2-(3-methylbutyl)pyrrolidine-3-carboxylic acid | null | null | null |
InChI=1S/C36H59N11O15S/c1-15(2)27(33(58)46-28(17(4)48)34(59)43-20(13-26(52)53)30(55)41-18(36(61)62)8-10-63-5)45-31(56)19(11-23(38)49)42-32(57)22-7-6-9-47(22)35(60)21(12-24(39)50)44-29(54)16(3)40-25(51)14-37/h15-22,27-28,48H,6-14,37H2,1-5H3,(H2,38,49)(H2,39,50)(H,40,51)(H,41,55)(H,42,57)(H,43,59)(H,44,54)(H,45,56)(H,46,... | AJBJHHNPLQLQLP-ULFMFLBCSA-N | CSCC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)CN)C(C)C)[C@@H](C)O)C(O)=O | C36H59N11O15S | null | null | (3S)-3-[(2S,3R)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-(2-aminoacetamido)propanamido]-3-carbamoylpropanoyl]pyrrolidin-2-yl]formamido}-3-carbamoylpropanamido]-3-methylbutanamido]-3-hydroxybutanamido]-3-{[(1S)-1-carboxy-3-(methylsulfanyl)propyl]carbamoyl}propanoic acid | null | null | null |
InChI=1S/C21H18F2N4S/c22-19-12-16(5-6-21(23)7-8-21)3-4-18(19)20(14-27-10-9-24-15-27)26-25-13-17-2-1-11-28-17/h1-4,9-12,15,25H,7-8,13-14H2 | AJBLZQYGNIODEB-UHFFFAOYSA-N | FC1=C(C=CC(=C1)C#CC1(F)CC1)C(CN1C=CN=C1)=NNCC1=CC=CS1 | C21H18F2N4S | null | null | 1-(2-{2-fluoro-4-[2-(1-fluorocyclopropyl)ethynyl]phenyl}-2-{2-[(thiophen-2-yl)methyl]hydrazin-1-ylidene}ethyl)-1H-imidazole | null | null | null |
InChI=1S/C18H24ClN3S/c1-11-5-6-14(12(2)9-11)15-17(22(4)21-18(15)19)16(20-3)13-7-8-23-10-13/h5-6,9,13,16,20H,7-8,10H2,1-4H3 | AJBMFYKIPZIARB-UHFFFAOYSA-N | CNC(C1CCSC1)C1=C(C(Cl)=NN1C)C1=C(C)C=C(C)C=C1 | C18H24ClN3S | null | null | {[3-chloro-4-(2,4-dimethylphenyl)-1-methyl-1H-pyrazol-5-yl](thiolan-3-yl)methyl}(methyl)amine | null | null | null |
InChI=1S/C27H19N3O2/c1-18-24(26(31)13-11-20-3-7-22(16-28)8-4-20)15-25(19(2)30-18)27(32)14-12-21-5-9-23(17-29)10-6-21/h3-15H,1-2H3/b13-11+,14-12+ | AJBMZNZEBWPCDV-PHEQNACWSA-N | CC1=NC(C)=C(C=C1C(=O)\C=C\C1=CC=C(C=C1)C#N)C(=O)\C=C\C1=CC=C(C=C1)C#N | C27H19N3O2 | CC1=NC(C)=C(C=C1C(=O)C=CC1=CC=C(C=C1)C#N)C(=O)C=CC1=CC=C(C=C1)C#N | 4-[(E)-3-[5-[(E)-3-(4-cyanophenyl)prop-2-enoyl]-2,6-dimethylpyridin-3-yl]-3-oxoprop-1-enyl]benzonitrile | 4-[(1E)-3-{5-[(2E)-3-(4-cyanophenyl)prop-2-enoyl]-2,6-dimethylpyridin-3-yl}-3-oxoprop-1-en-1-yl]benzonitrile | {"alternativeParents":["CHEMONTID:0000037","CHEMONTID:0001530","CHEMONTID:0003670","CHEMONTID:0004152","CHEMONTID:0004144","CHEMONTID:0001363","CHEMONTID:0000275","CHEMONTID:0000362","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000476","intermediateNodes":[],"kingdom":"CHEMONT... | null | null |
InChI=1S/C10H10Br2ClNO3S/c1-3-17-10(16)4(2)14-9(15)7-5(11)6(12)8(13)18-7/h4H,3H2,1-2H3,(H,14,15) | AJBULYJSWTYUNB-UHFFFAOYSA-N | CCOC(=O)C(C)NC(=O)C1=C(Br)C(Br)=C(Cl)S1 | C10H10Br2ClNO3S | null | null | ethyl 2-[(3,4-dibromo-5-chlorothiophen-2-yl)formamido]propanoate | null | null | null |
InChI=1S/C17H23F2NO4/c1-14-2-4-15(5-3-14)24-13-12-23-11-10-22-9-8-20-17(21)7-6-16(18)19/h2-6H,7-13H2,1H3,(H,20,21) | AJBUWOFGKNSOAK-UHFFFAOYSA-N | CC1=CC=C(OCCOCCOCCNC(=O)CC=C(F)F)C=C1 | C17H23F2NO4 | null | null | 4,4-difluoro-N-(2-{2-[2-(4-methylphenoxy)ethoxy]ethoxy}ethyl)but-3-enamide | null | null | null |
InChI=1S/C25H23F2N7O2S/c1-3-23-29-13-17(12-28)33(23)16-9-10-21(18(11-16)15-7-8-15)36-14-19-20(34-25(35)32(2)30-31-34)5-4-6-22(19)37-24(26)27/h4-6,9-11,13,15,24H,3,7-8,14H2,1-2H3 | AJBXINPMFVIJGW-UHFFFAOYSA-N | CCC1=NC=C(C#N)N1C1=CC(C2CC2)=C(OCC2=C(C=CC=C2SC(F)F)N2N=NN(C)C2=O)C=C1 | C25H23F2N7O2S | null | null | 1-[3-cyclopropyl-4-({2-[(difluoromethyl)sulfanyl]-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl}methoxy)phenyl]-2-ethyl-1H-imidazole-5-carbonitrile | null | null | null |
InChI=1S/C21H29N3O/c1-5-13-23-16-11-6-7-12-17(16)24-18-14(19(23)25)9-8-10-15(18)22-20(24)21(2,3)4/h8-10,16-17H,5-7,11-13H2,1-4H3 | AJBXPYBMBYJNMC-UHFFFAOYSA-N | CCCN1C2CCCCC2N2C(=NC3=CC=CC(=C23)C1=O)C(C)(C)C | C21H29N3O | null | null | 16-tert-butyl-8-propyl-1,8,15-triazatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-10(17),11,13,15-tetraen-9-one | null | null | null |
InChI=1S/C29H41N3O4/c1-19-24(26(27(33)34)36-28(2,3)4)25(32-15-13-29(5,6)14-16-32)22(18-30-19)23-12-11-21(17-31-23)35-20-9-7-8-10-20/h11-12,17-18,20,26H,7-10,13-16H2,1-6H3,(H,33,34)/t26-/m0/s1 | AJBXYRHAYDGDOF-SANMLTNESA-N | CC1=NC=C(C(=C1[C@@H](C(=O)O)OC(C)(C)C)N2CCC(CC2)(C)C)C3=NC=C(C=C3)OC4CCCC4 | C29H41N3O4 | CC1=NC=C(C(=C1C(C(=O)O)OC(C)(C)C)N2CCC(CC2)(C)C)C3=NC=C(C=C3)OC4CCCC4 | (2S)-2-[5-(5-cyclopentyloxy-2-pyridinyl)-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid | (2S)-2-(tert-butoxy)-2-[5-(cyclopentyloxy)-4'-(4,4-dimethylpiperidin-1-yl)-6'-methyl-[2,3'-bipyridin]-5'-yl]acetic acid | null | null | null |
InChI=1S/C22H17BrClF3N6O3S/c1-9(2)29-20(35)15-16(10(3)7-12-17(15)37-21(23)30-12)31-19(34)13-8-14(36-22(25,26)27)32-33(13)18-11(24)5-4-6-28-18/h4-9H,1-3H3,(H,29,35)(H,31,34) | AJCAONWDZQUDEY-UHFFFAOYSA-N | CC(C)NC(=O)C1=C2SC(Br)=NC2=CC(C)=C1NC(=O)C1=CC(OC(F)(F)F)=NN1C1=C(Cl)C=CC=N1 | C22H17BrClF3N6O3S | null | null | 2-bromo-6-[1-(3-chloropyridin-2-yl)-3-(trifluoromethoxy)-1H-pyrazole-5-amido]-5-methyl-N-(propan-2-yl)-1,3-benzothiazole-7-carboxamide | null | null | null |
InChI=1S/C46H30B2N2OSi/c1-2-13-35(14-3-1)47-38-23-21-31(33-11-9-25-49-29-33)27-44(38)52(45-28-32(22-24-39(45)47)34-12-10-26-50-30-34)42-19-7-5-16-37(42)48-36-15-4-6-17-40(36)51-41-18-8-20-43(52)46(41)48/h1-30H | AJCPARYSNMTISK-UHFFFAOYSA-N | B1(C2=C(C=C(C=C2)C3=CN=CC=C3)[Si]4(C5=CC=CC=C5B6C7=CC=CC=C7OC8=C6C4=CC=C8)C9=C1C=CC(=C9)C1=CN=CC=C1)C1=CC=CC=C1 | C46H30B2N2OSi | B1(C2=C(C=C(C=C2)C3=CN=CC=C3)[Si]4(C5=CC=CC=C5B6C7=CC=CC=C7OC8=C6C4=CC=C8)C9=C1C=CC(=C9)C1=CN=CC=C1)C1=CC=CC=C1 | 3-(10'-phenyl-3'-pyridin-3-ylspiro[8-oxa-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene-14,5'-benzo[b][1,4]benzosilaborinine]-7'-yl)pyridine | 3-[9'-phenyl-13'-(pyridin-3-yl)-14-oxa-8-sila-1,9'-diboraspiro[pentacyclo[11.7.1.0²,⁷.0⁹,²¹.0¹⁵,²⁰]henicosane-8,2'-tricyclo[8.4.0.0³,⁸]tetradecane]-1'(14'),2,3',4,5',6,7',9,10',11,12',13(21),15,17,19-pentadecaen-5'-yl]pyridine | null | null | null |
InChI=1S/C14H12ClFN4O3S/c1-17-24(22,23)12-5-9(16)6-18-13(12)20-7-19-11-3-2-8(15)4-10(11)14(20)21/h2-6,17,19H,7H2,1H3 | AJCZKVVHXQEXPS-UHFFFAOYSA-N | CN[S](=O)(=O)C1=C(N=CC(F)=C1)N1CNC2=CC=C(Cl)C=C2C1=O | C14H12ClFN4O3S | null | null | 2-(6-chloro-4-oxo-1,2,3,4-tetrahydroquinazolin-3-yl)-5-fluoro-N-methylpyridine-3-sulfonamide | null | null | null |
InChI=1S/C22H24N8O2/c1-3-14-12-20(28-27-14)25-19-8-10-24-22(26-19)30-11-5-7-17(30)18-13-16(29-32-18)15-6-4-9-23-21(15)31-2/h4,6,8-10,12-13,17H,3,5,7,11H2,1-2H3,(H2,24,25,26,27,28)/t17-/m0/s1 | AJDDGHOVFHJXEE-KRWDZBQOSA-N | CCC1=CC(=NN1)NC2=NC(=NC=C2)N3CCC[C@H]3C4=CC(=NO4)C5=C(N=CC=C5)OC | C22H24N8O2 | CCC1=CC(=NN1)NC2=NC(=NC=C2)N3CCCC3C4=CC(=NO4)C5=C(N=CC=C5)OC | N-(5-ethyl-1H-pyrazol-3-yl)-2-[(2S)-2-[3-(2-methoxypyridin-3-yl)-1,2-oxazol-5-yl]pyrrolidin-1-yl]pyrimidin-4-amine | N-(5-ethyl-1H-pyrazol-3-yl)-2-[(2S)-2-[3-(2-methoxypyridin-3-yl)-1,2-oxazol-5-yl]pyrrolidin-1-yl]pyrimidin-4-amine | null | {"us":2} | null |
InChI=1S/C12H15BrN4O2/c1-17(2)12(18)10(13)11(15-16-14)8-4-6-9(19-3)7-5-8/h4-7,10-11H,1-3H3/t10-,11+/m0/s1 | AJDDJSMZOAPBEJ-WIBLRKLZSA-N | COC1=CC=C(C=C1)[C@@H](N=[N+]=[N-])[C@H](Br)C(=O)N(C)C | C12H15BrN4O2 | null | null | (2S,3R)-3-azido-2-bromo-3-(4-methoxyphenyl)-N,N-dimethylpropanamide | null | null | null |
InChI=1S/C17H14ClNO3S/c1-21-8-13(17(20)22-2)6-12-5-11(3-4-16(12)18)15-10-23-9-14(15)7-19/h3-5,8-10H,6H2,1-2H3/b13-8- | AJDDPUXYGPFCSQ-JYRVWZFOSA-N | CO\C=C(\CC1=C(Cl)C=CC(=C1)C1=CSC=C1C#N)C(=O)OC | C17H14ClNO3S | COC=C(CC1=C(Cl)C=CC(=C1)C1=CSC=C1C#N)C(=O)OC | null | methyl (2Z)-2-{[2-chloro-5-(4-cyanothiophen-3-yl)phenyl]methyl}-3-methoxyprop-2-enoate | null | null | null |
InChI=1S/C27H28F2N4O2/c28-25(29)24-17-21(31-33(24)22-7-5-20(6-8-22)26-30-12-16-34-26)18-32-13-10-27(11-14-32)23-4-2-1-3-19(23)9-15-35-27/h1-8,17,25H,9-16,18H2 | AJDJRTDWQSCPOR-UHFFFAOYSA-N | FC(F)C1=CC(CN2CCC3(CC2)OCCC2=CC=CC=C32)=NN1C1=CC=C(C=C1)C1=NCCO1 | C27H28F2N4O2 | null | null | 1'-{[5-(difluoromethyl)-1-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]-1H-pyrazol-3-yl]methyl}-3,4-dihydrospiro[2-benzopyran-1,4'-piperidine] | null | null | null |
InChI=1S/C20H25NO5S/c1-6-24-19(22)20(4,5)26-16-10-8-9-15(11-16)25-18-14(3)12-21-13-17(18)27(23)7-2/h8-13H,6-7H2,1-5H3 | AJDJZNFKMSJVJO-UHFFFAOYSA-N | CCOC(=O)C(C)(C)OC1=CC=CC(OC2=C(C)C=NC=C2[S](=O)CC)=C1 | C20H25NO5S | null | null | ethyl 2-(3-{[3-(ethanesulfinyl)-5-methylpyridin-4-yl]oxy}phenoxy)-2-methylpropanoate | null | null | null |
InChI=1S/C21H36O4/c1-21(2)24-19-15-11-7-3-5-9-13-17(22)18(23)14-10-6-4-8-12-16-20(19)25-21/h19-20H,3-16H2,1-2H3 | AJDMQOXPDOEVNU-UHFFFAOYSA-N | CC1(C)OC2CCCCCCCC(=O)C(=O)CCCCCCCC2O1 | C21H36O4 | null | null | 2,2-dimethyl-octadecahydro-2H-cyclooctadeca[d][1,3]dioxole-11,12-dione | null | null | null |
InChI=1S/C12H15BrF6N2S/c1-3-9(8-6-20-21(7-8)12(17,18)19)10(2,13)22-5-4-11(14,15)16/h6-7,9H,3-5H2,1-2H3 | AJDTYFNNIWVBCN-UHFFFAOYSA-N | CCC(C1=CN(N=C1)C(F)(F)F)C(C)(Br)SCCC(F)(F)F | C12H15BrF6N2S | null | null | 4-{2-bromo-2-[(3,3,3-trifluoropropyl)sulfanyl]pentan-3-yl}-1-(trifluoromethyl)-1H-pyrazole | null | null | null |
InChI=1S/C16H10Br2ClFN2O2/c17-12-2-1-8(4-14(12)20)10(5-15(23)24)11(6-21)9-3-13(18)16(19)22-7-9/h1-4,7,10-11H,5H2,(H,23,24)/t10-,11-/m0/s1 | AJDVJHPNOGINQJ-QWRGUYRKSA-N | OC(=O)C[C@H]([C@@H](C#N)C1=CN=C(Cl)C(Br)=C1)C1=CC(F)=C(Br)C=C1 | C16H10Br2ClFN2O2 | null | null | (3R,4R)-3-(4-bromo-3-fluorophenyl)-4-(5-bromo-6-chloropyridin-3-yl)-4-cyanobutanoic acid | null | null | null |
InChI=1S/C23H24ClN3S/c1-14-8-7-10-17(24)20(14)21-16-9-5-4-6-11-18(16)25-22(27-21)19-13-12-15(2)23(26-19)28-3/h7-8,10,12-13H,4-6,9,11H2,1-3H3 | AJDXALWMOCFXHK-UHFFFAOYSA-N | CSC1=NC(=CC=C1C)C1=NC(=C2CCCCCC2=N1)C1=C(C)C=CC=C1Cl | C23H24ClN3S | null | null | 6-[4-(2-chloro-6-methylphenyl)-5H,6H,7H,8H,9H-cyclohepta[d]pyrimidin-2-yl]-3-methyl-2-(methylsulfanyl)pyridine | null | null | null |
InChI=1S/C19H20N2O2S/c1-4-24(23)17-13-21-12-11-15(17)8-5-14-6-9-16(10-7-14)19(2,3)18(20)22/h6-7,9-13H,4H2,1-3H3,(H2,20,22) | AJDZIKAGPMOZBO-UHFFFAOYSA-N | CC[S](=O)C1=CN=CC=C1C#CC1=CC=C(C=C1)C(C)(C)C(N)=O | C19H20N2O2S | null | null | 2-(4-{2-[3-(ethanesulfinyl)pyridin-4-yl]ethynyl}phenyl)-2-methylpropanamide | null | null | null |
InChI=1S/C10H10N.3C4H9.Sn/c1-3-9-11(2)10-7-5-4-6-8-10;3*1-3-4-2;/h4-8H,9H2,2H3;3*1,3-4H2,2H3; | AJDZOHOFSIJEEX-UHFFFAOYSA-N | CCCC[Sn](CCCC)(CCCC)C#CCN(C)C1=CC=CC=C1 |c:20,22,t:18,(14.67,5.33,;13.34,4.56,;12,5.33,;10.67,4.56,;9.34,5.33,;8.57,4,;9.34,2.67,;8.57,1.33,;9.34,,;10.11,6.67,;9.34,8,;10.11,9.34,;9.34,10.67,;8,6.1,;6.67,6.87,;5.33,7.64,;4,6.87,;4,5.33,;2.67,7.64,;1.33,6.87,;,7.64,;,9.18,;1.33,9.95,;2.67,9.18,)| | C22H37NSn | null | null | N-methyl-N-[3-(tributylstannyl)prop-2-yn-1-yl]aniline | null | null | null |
InChI=1S/C24H22N8O4/c1-3-15-11-18(30-13-22(32(34)35)26-23(30)16-7-8-16)9-10-21(15)36-14-19-17(12-25)5-4-6-20(19)31-24(33)29(2)27-28-31/h4-6,9-11,13,16H,3,7-8,14H2,1-2H3 | AJEBYAVEIZXAPD-UHFFFAOYSA-N | CCC1=C(OCC2=C(C=CC=C2C#N)N2N=NN(C)C2=O)C=CC(=C1)N1C=C(N=C1C1CC1)[N](=O)=O | C24H22N8O4 | null | null | 2-{[4-(2-cyclopropyl-4-nitro-1H-imidazol-1-yl)-2-ethylphenoxy]methyl}-3-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)benzonitrile | null | null | null |
InChI=1S/C38H58N4O2S/c1-29-27-37(3,4)41(33-21-13-11-19-31(29)33)35(43)39-23-15-7-9-17-25-45-26-18-10-8-16-24-40-36(44)42-34-22-14-12-20-32(34)30(2)28-38(42,5)6/h11-14,19-22,29-30H,7-10,15-18,23-28H2,1-6H3,(H,39,43)(H,40,44) | AJECDZLQGSBXPE-UHFFFAOYSA-N | CC1CC(C)(C)N(C(=O)NCCCCCCSCCCCCCNC(=O)N2C3=CC=CC=C3C(C)CC2(C)C)C2=CC=CC=C12 | C38H58N4O2S | null | null | 2,2,4-trimethyl-N-[6-({6-[(2,2,4-trimethyl-1,2,3,4-tetrahydroquinoline-1-carbonyl)amino]hexyl}sulfanyl)hexyl]-1,2,3,4-tetrahydroquinoline-1-carboxamide | null | null | null |
InChI=1S/C21H20O8/c1-11-7-14(28-20(11)24)9-21(2,25)15(22)10-27-19-17-13(5-6-26-17)8-12-3-4-16(23)29-18(12)19/h3-8,14-15,22,25H,9-10H2,1-2H3 | AJEDMWQPEGCRLJ-UHFFFAOYSA-N | CC1=CC(CC(C)(O)C(O)COC2=C3OC=CC3=CC3=C2OC(=O)C=C3)OC1=O | C21H20O8 | CC1=CC(OC1=O)CC(C)(C(COC2=C3C(=CC4=C2OC=C4)C=CC(=O)O3)O)O | 9-[2,3-dihydroxy-3-methyl-4-(4-methyl-5-oxo-2H-furan-2-yl)butoxy]furo[3,2-g]chromen-7-one | 5-[2,3-dihydroxy-2-methyl-4-({7-oxo-7H-furo[3,2-g]chromen-9-yl}oxy)butyl]-3-methyl-2,5-dihydrofuran-2-one | {"alternativeparents":["CHEMONTID:0003410","CHEMONTID:0000301","CHEMONTID:0002341","CHEMONTID:0000481","CHEMONTID:0000128","CHEMONTID:0002223","CHEMONTID:0001670","CHEMONTID:0004144","CHEMONTID:0000076","CHEMONTID:0003626","CHEMONTID:0001661","CHEMONTID:0002467","CHEMONTID:0000050","CHEMONTID:0004140","CHEMONTID:000113... | null | null |
InChI=1S/C18H32N2O2S/c1-7-8-16(10-9-15(2)3)17(19-23(21)18(4,5)6)20-11-13-22-14-12-20/h7,16H,1-2,8-14H2,3-6H3/t16-,23+/m0/s1 | AJEPGCTYHJPWTH-QMHKHESXSA-N | CC(=C)CC[C@H](CC=C)C(=N[S@](=O)C(C)(C)C)N1CCOCC1 | C18H32N2O2S | CC(=C)CCC(CC=C)C(=NS(=O)C(C)(C)C)N1CCOCC1 | null | (R)-2-methyl-N-[(2R)-5-methyl-1-(morpholin-4-yl)-2-(prop-2-en-1-yl)hex-5-en-1-ylidene]propane-2-sulfinamide | null | null | null |
InChI=1S/C47H84N12O13/c1-24(2)20-31(42(66)52-30(15-10-12-18-49)41(65)58-38(27(7)8)47(71)72)55-44(68)33(23-36(61)62)56-43(67)32(21-25(3)4)54-40(64)29(14-9-11-17-48)53-45(69)34-16-13-19-59(34)46(70)37(26(5)6)57-39(63)28(50)22-35(51)60/h24-34,37-38H,9-23,48-50H2,1-8H3,(H2,51,60)(H,52,66)(H,53,69)(H,54,64)(H,55,68)(H,56,67... | AJERAEJDEMOTSX-YTSLXVCZSA-N | CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)CC(N)=O)C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(O)=O | C47H84N12O13 | null | null | (2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-{[(2S)-1-[(2S)-2-[(2S)-2-amino-3-carbamoylpropanamido]-3-methylbutanoyl]pyrrolidin-2-yl]formamido}hexanamido]-4-methylpentanamido]-3-carboxypropanamido]-4-methylpentanamido]hexanamido]-3-methylbutanoic acid | null | null | null |
InChI=1S/C23H29BFNO3/c1-16(21(27)26-15-17-11-7-6-8-12-17)20(18-13-9-10-14-19(18)25)24-28-22(2,3)23(4,5)29-24/h6-14,16,20H,15H2,1-5H3,(H,26,27)/t16-,20-/m0/s1 | AJESGBRJABOPTF-HUUFDIDOSA-N | C[C@@H]([C@H](B1OC(C)(C)C(C)(C)O1)C1=C(F)C=CC=C1)C(=O)NCC1=CC=CC=C1 | C23H29BFNO3 | null | null | (2S,3S)-N-benzyl-3-(2-fluorophenyl)-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanamide | null | null | null |
InChI=1S/C27H25ClO3S/c1-5-16-10-14(2)11-19(28)20(16)21-24(29)22-23(25(21)30)27(4)18(12-26(22,3)31-27)17-8-6-15(13-32)7-9-17/h1,6-11,18,22-23,30,32H,12-13H2,2-4H3 | AJESGPRGBVTPKN-UHFFFAOYSA-N | CC1=CC(C#C)=C(C2=C(O)C3C(C2=O)C2(C)CC(C4=CC=C(CS)C=C4)C3(C)O2)C(Cl)=C1 | C27H25ClO3S | CC1=CC(C#C)=C(C2=C(O)C3C(C2=O)C2(C)CC(C4=CC=C(CS)C=C4)C3(C)O2)C(Cl)=C1 | null | 4-(2-chloro-6-ethynyl-4-methylphenyl)-5-hydroxy-1,7-dimethyl-8-[4-(sulfanylmethyl)phenyl]-10-oxatricyclo[5.2.1.0²,⁶]dec-4-en-3-one | null | null | null |
InChI=1S/C19H17NO4/c1-2-23-19(22)16-11-20-17-10-14(8-9-15(17)18(16)21)24-12-13-6-4-3-5-7-13/h3-11H,2,12H2,1H3,(H,20,21) | AJFAAXMCFXOPOM-UHFFFAOYSA-N | CCOC(=O)C1=CNC2=C(C1=O)C=CC(=C2)OCC3=CC=CC=C3 | C19H17NO4 | CCOC(=O)C1=CNC2=C(C1=O)C=CC(=C2)OCC3=CC=CC=C3 | ethyl 4-oxo-7-phenylmethoxy-1H-quinoline-3-carboxylate | ethyl 7-(benzyloxy)-4-oxo-1,4-dihydroquinoline-3-carboxylate | {"alternativeParents":["CHEMONTID:0001715","CHEMONTID:0002414","CHEMONTID:0002341","CHEMONTID:0000128","CHEMONTID:0002279","CHEMONTID:0003890","CHEMONTID:0004144","CHEMONTID:0001238","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001716","intermediateNodes":[... | {"ca":2,"ep":3,"gb":2,"in":1,"jp":4,"us":4,"wo":2} | null |
InChI=1S/C47H25N5/c48-26-31-11-8-18-35(23-31)43-42(34-14-2-1-3-15-34)46(40-21-6-4-16-38(40)29-51)45(37-20-10-13-33(25-37)28-50)47(41-22-7-5-17-39(41)30-52)44(43)36-19-9-12-32(24-36)27-49/h1-25H | AJFCWPYTWBHMJC-UHFFFAOYSA-N | N#CC1=CC=CC(=C1)C1=C(C2=CC(=CC=C2)C#N)C(C2=C(C=CC=C2)C#N)=C(C2=CC(=CC=C2)C#N)C(C2=C(C=CC=C2)C#N)=C1C1=CC=CC=C1 | C47H25N5 | N#CC1=CC=CC(=C1)C1=C(C2=CC(=CC=C2)C#N)C(C2=C(C=CC=C2)C#N)=C(C2=CC(=CC=C2)C#N)C(C2=C(C=CC=C2)C#N)=C1C1=CC=CC=C1 | null | 3-[4,6-bis(2-cyanophenyl)-3,5-bis(3-cyanophenyl)-[1,1'-biphenyl]-2-yl]benzonitrile | null | null | null |
InChI=1S/C21H15N3O3S/c1-2-11-27-16-8-6-15(7-9-16)19-20(25)23-10-4-3-5-18(23)24(21(19)26)13-17-12-22-14-28-17/h1,3-10,12,14H,11,13H2 | AJFQKABTLXOGLE-UHFFFAOYSA-N | O=C1[C-](C(=O)[N+](CC2=CN=CS2)=C2C=CC=CN12)C1=CC=C(OCC#C)C=C1 | C21H15N3O3S | null | null | 2,4-dioxo-3-[4-(prop-2-yn-1-yloxy)phenyl]-1-[(1,3-thiazol-5-yl)methyl]-2H,3H,4H-pyrido[1,2-a]pyrimidin-1-ium-3-ide | null | null | null |
InChI=1S/C18H14BrClFN3O4/c1-9(20)2-3-26-17-13(6-22)15-12(16(25)28-17)4-11(21)5-14(15)27-18-23-7-10(19)8-24-18/h4-5,7-9,13,17H,2-3H2,1H3 | AJFTWMSYCODEGR-UHFFFAOYSA-N | CC(Cl)CCOC1OC(=O)C2=CC(F)=CC(OC3=NC=C(Br)C=N3)=C2C1C#N | C18H14BrClFN3O4 | null | null | 5-[(5-bromopyrimidin-2-yl)oxy]-3-(3-chlorobutoxy)-7-fluoro-1-oxo-3,4-dihydro-1H-2-benzopyran-4-carbonitrile | null | null | null |
InChI=1S/C16H22O/c1-14(2)8-7-9-15(3)12-13-17-16-10-5-4-6-11-16/h4-6,10-12H,1,7-9,13H2,2-3H3 | AJFXHTGOTDIWIG-UHFFFAOYSA-N | CC(=C)CCCC(=CCOC1=CC=CC=C1)C | C16H22O | CC(=C)CCCC(=CCOC1=CC=CC=C1)C | 3,7-dimethylocta-2,7-dienoxybenzene | [(3,7-dimethylocta-2,7-dien-1-yl)oxy]benzene | null | {"ca":1,"cn":1,"ep":1,"jp":1,"us":2} | null |
InChI=1S/C26H29NO4/c1-4-15-10-16(18-9-14(2)12-27-13-18)5-6-19(15)21-24(28)22-20-11-17(7-8-30-3)26(31-20)23(22)25(21)29/h5-6,9-10,12-13,17,20,22-23,26,28H,4,7-8,11H2,1-3H3 | AJFXJCRSJIIZND-UHFFFAOYSA-N | CCC1=C(C=CC(=C1)C1=CN=CC(C)=C1)C1=C(O)C2C3CC(CCOC)C(O3)C2C1=O | C26H29NO4 | CCC1=C(C=CC(=C1)C1=CN=CC(C)=C1)C1=C(O)C2C3CC(CCOC)C(O3)C2C1=O | null | 4-[2-ethyl-4-(5-methylpyridin-3-yl)phenyl]-5-hydroxy-9-(2-methoxyethyl)-10-oxatricyclo[5.2.1.0²,⁶]dec-4-en-3-one | null | null | null |
InChI=1S/C14H17O2.C6H5O.Ru/c15-14(11-10-12-6-4-5-7-12)16-13-8-2-1-3-9-13;7-5-6-3-1-2-4-6;/h4-7,10-11,13H,1-3,8-9H2;1-5H;/q2*-1;+2/b11-10+;; | AJFXQGZXFKWZFW-BGNBUWATSA-N | [Ru++]123456789[CH]%10=[CH]1[CH]2=[CH]3[C-]4%10C=O.[CH]51=[CH]6[C-]7([CH]8=[CH]91)\C=C\C(OC1CCCCC1)=O | C20H22O3Ru | null | null | 6'-[(1E)-3-(cyclohexyloxy)-3-oxoprop-1-en-1-yl]-6-formyl-1-ruthena-1,1'-spirobi[pentacyclo[2.2.0.0¹,³.0¹,⁵.0²,⁶]hexane]-2,2',4,4'-tetraene-1,1-bis(ylium)-6,6'-diuide | null | null | null |
InChI=1S/C18H13F2N3O2/c19-13-5-3-6-14(16(13)20)23-18(25)15-11(10-22-17(15)24)7-8-12-4-1-2-9-21-12/h1-6,9,11,15H,10H2,(H,22,24)(H,23,25) | AJFYTUUEXQZAKD-UHFFFAOYSA-N | FC1=CC=CC(NC(=O)C2C(CNC2=O)C#CC2=CC=CC=N2)=C1F | C18H13F2N3O2 | null | null | N-(2,3-difluorophenyl)-2-oxo-4-[2-(pyridin-2-yl)ethynyl]pyrrolidine-3-carboxamide | null | null | null |
InChI=1S/C21H19Cl3N4O3/c1-2-27-20(30)15(10-25-27)18(29)16-21(31)28(14-8-12(22)7-13(23)9-14)17(19(24)26-16)11-5-3-4-6-11/h7-11,30H,2-6H2,1H3 | AJGCSSFYWTWLQJ-UHFFFAOYSA-N | CCN1N=CC(C(=O)C2=NC(Cl)=C(C3CCCC3)N(C3=CC(Cl)=CC(Cl)=C3)C2=O)=C1O | C21H19Cl3N4O3 | null | null | 5-chloro-6-cyclopentyl-1-(3,5-dichlorophenyl)-3-(1-ethyl-5-hydroxy-1H-pyrazole-4-carbonyl)-1,2-dihydropyrazin-2-one | null | null | null |
InChI=1S/C52H76N14O11/c1-28(2)23-37(47(72)64-39(51(76)77)24-31-13-7-6-8-14-31)62-44(69)30(5)60-50(75)43(29(3)4)65-48(73)38(25-32-26-58-35-17-10-9-15-33(32)35)63-49(74)40-18-12-22-66(40)42(68)27-59-46(71)36(19-20-41(54)67)61-45(70)34(53)16-11-21-57-52(55)56/h6-10,13-15,17,26,28-30,34,36-40,43,58H,11-12,16,18-25,27,53H2,... | AJGCYEYTDNEYJH-GZKDYQQSSA-N | CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CCCNC(N)=N)C(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O | C52H76N14O11 | null | null | (2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-{2-[(2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-4-carbamoylbutanamido]acetyl}pyrrolidin-2-yl]formamido}-3-(1H-indol-3-yl)propanamido]-3-methylbutanamido]propanamido]-4-methylpentanamido]-3-phenylpropanoic acid | null | null | null |
InChI=1S/C17H19ClN2O3/c1-16(15(22)23-2)10-13(17(11-18)8-9-17)19-20(16)14(21)12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3 | AJGFODZYBTXBHD-UHFFFAOYSA-N | COC(=O)C1(C)CC(=NN1C(=O)C1=CC=CC=C1)C1(CCl)CC1 | C17H19ClN2O3 | CC1(CC(=NN1C(=O)C2=CC=CC=C2)C3(CC3)CCl)C(=O)OC | methyl 2-benzoyl-5-[1-(chloromethyl)cyclopropyl]-3-methyl-4H-pyrazole-3-carboxylate | methyl 1-benzoyl-3-[1-(chloromethyl)cyclopropyl]-5-methyl-4,5-dihydro-1H-pyrazole-5-carboxylate | {"alternativeParents":["CHEMONTID:0000176","CHEMONTID:0000321","CHEMONTID:0000088","CHEMONTID:0003416","CHEMONTID:0003295","CHEMONTID:0001137","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:0001026"],"directParent":"CHEMONTID:0000060","... | null | null |
InChI=1S/C20H17BrFN3O2/c1-12(2)27-19(26)8-17(13-3-5-16(22)6-4-13)18(10-24)15-7-14(9-23)20(21)25-11-15/h3-7,11-12,17-18H,8H2,1-2H3/t17-,18-/m1/s1 | AJGGXXKBXJRYHL-QZTJIDSGSA-N | CC(C)OC(=O)C[C@@H]([C@H](C#N)C1=CN=C(Br)C(=C1)C#N)C1=CC=C(F)C=C1 | C20H17BrFN3O2 | null | null | propan-2-yl (3S,4S)-4-(6-bromo-5-cyanopyridin-3-yl)-4-cyano-3-(4-fluorophenyl)butanoate | null | null | null |
InChI=1S/C16H19FN4O3/c1-4-23-13-7-14(18-8-11(13)17)20-9-24-16(15(20)22)21-6-5-12(19-21)10(2)3/h5-8,10,16H,4,9H2,1-3H3 | AJGMBXUNUKOMDT-UHFFFAOYSA-N | CCOC1=C(F)C=NC(=C1)N1COC(N2C=CC(=N2)C(C)C)C1=O | C16H19FN4O3 | null | null | 3-(4-ethoxy-5-fluoropyridin-2-yl)-5-[3-(propan-2-yl)-1H-pyrazol-1-yl]-1,3-oxazolidin-4-one | null | null | null |
InChI=1S/C24H16ClF4NO2/c25-20-12-16(27)7-8-18(20)17(19(13-30)23-21(28)5-2-6-22(23)29)9-10-32-24(31)14-3-1-4-15(26)11-14/h1-8,11-12,17,19H,9-10H2/t17-,19+/m1/s1 | AJGOXGYBZMOGDG-MJGOQNOKSA-N | FC1=CC(Cl)=C(C=C1)[C@@H](CCOC(=O)C1=CC(F)=CC=C1)[C@H](C#N)C1=C(F)C=CC=C1F | C24H16ClF4NO2 | null | null | (3S,4S)-3-(2-chloro-4-fluorophenyl)-4-cyano-4-(2,6-difluorophenyl)butyl 3-fluorobenzoate | null | null | null |
InChI=1S/C9H7N3O/c1-6-2-7-8(12-5-13)4-11-9(7)10-3-6/h2-4H,1H3,(H,10,11) | AJGRQXJMNSSGIW-UHFFFAOYSA-N | CC1=CC2=C(NC=C2N=C=O)N=C1 | C9H7N3O | CC1=CC2=C(NC=C2N=C=O)N=C1 | 3-isocyanato-5-methyl-1H-pyrrolo[2,3-b]pyridine | 3-isocyanato-5-methyl-1H-pyrrolo[2,3-b]pyridine | null | null | null |
InChI=1S/C11H7FN4O2/c12-6-1-3-7(4-2-6)14-8-5-13-11-9(10(8)17)15-18-16-11/h1-5,14,17H | AJGWUPJHXNVJIQ-UHFFFAOYSA-N | OC1=C(NC2=CC=C(F)C=C2)C=NC2=NON=C12 | C11H7FN4O2 | OC1=C(NC2=CC=C(F)C=C2)C=NC2=NON=C12 | null | 6-[(4-fluorophenyl)amino]-[1,2,5]oxadiazolo[3,4-b]pyridin-7-ol | null | null | null |
InChI=1S/C48H81N9O11S2/c1-12-29(8)40(57-42(61)33(19-21-70-11)53-47(66)39(28(6)7)56-45(64)38(49)30(9)58)46(65)50-25-37(59)51-34(22-26(2)3)43(62)54-35(23-27(4)5)44(63)52-32(18-20-69-10)41(60)55-36(48(67)68)24-31-16-14-13-15-17-31/h13-17,26-30,32-36,38-40,58H,12,18-25,49H2,1-11H3,(H,50,65)(H,51,59)(H,52,63)(H,53,66)(H,54,... | AJGXNMORCSPNOH-KSLOPRHKSA-N | CC[C@H](C)[C@H](NC(=O)[C@H](CCSC)NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)C(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O | C48H81N9O11S2 | null | null | (2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-3-methylbutanamido]-4-(methylsulfanyl)butanamido]-3-methylpentanamido]acetamido}-4-methylpentanamido]-4-methylpentanamido]-4-(methylsulfanyl)butanamido]-3-phenylpropanoic acid | null | null | null |
InChI=1S/C22H18ClF3N4O2S/c1-11(2)14-10-33-21(20(14)26)12-7-15(23)19(8-17(12)25)32-9-13-16(24)5-4-6-18(13)30-22(31)29(3)27-28-30/h4-8,10-11H,9H2,1-3H3 | AJGYDGOKMRXSEC-UHFFFAOYSA-N | CC(C)C1=CSC(=C1F)C1=CC(Cl)=C(OCC2=C(C=CC=C2F)N2N=NN(C)C2=O)C=C1F | C22H18ClF3N4O2S | null | null | 1-[2-({2-chloro-5-fluoro-4-[3-fluoro-4-(propan-2-yl)thiophen-2-yl]phenoxy}methyl)-3-fluorophenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C45H29BN2O/c1-45(2)33-16-6-7-17-35(33)46-36-18-11-15-30-27-12-4-9-20-38(27)48(42(30)36)39-25-26(24-34(45)41(39)46)47-37-19-8-3-13-28(37)31-22-23-32-29-14-5-10-21-40(29)49-44(32)43(31)47/h3-25H,1-2H3/i1D3,2D3,4D,11D | AJGYDIKGBQDQGQ-GZICIHOSSA-N | [2H]C1=CC=C2N3C4=C(C=C([2H])C=C4B4C5=CC=CC=C5C(C5=C4C3=CC(=C5)N3C4=CC=CC=C4C4=C3C3=C(C=C4)C4=CC=CC=C4O3)(C([2H])([2H])[2H])C([2H])([2H])[2H])C2=C1 | C45H29BN2O | null | null | 21,21-di(²H₃)methyl-24-{3-oxa-20-azapentacyclo[11.7.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaen-20-yl}(6,11-²H₂)-2-aza-14-boraheptacyclo[12.11.1.1²,⁹.0³,⁸.0¹⁵,²⁰.0²²,²⁶.0¹³,²⁷]heptacosa-1(25),3,5,7,9(27),10,12,15,17,19,22(26),23-dodecaene | null | null | null |
InChI=1S/C19H14BrCl2F2NO2/c20-9-18(26)27-5-4-14(19-16(21)2-1-3-17(19)22)15(10-25)11-6-12(23)8-13(24)7-11/h1-3,6-8,14-15H,4-5,9H2/t14-,15+/m1/s1 | AJGZMBZTNQHYKN-CABCVRRESA-N | FC1=CC(=CC(F)=C1)[C@H](C#N)[C@@H](CCOC(=O)CBr)C1=C(Cl)C=CC=C1Cl | C19H14BrCl2F2NO2 | null | null | (3R,4R)-4-cyano-3-(2,6-dichlorophenyl)-4-(3,5-difluorophenyl)butyl 2-bromoacetate | null | null | null |
InChI=1S/C13H20O3/c1-15-12-8-7-11(13(10-12)16-2)6-4-3-5-9-14/h7-8,10,14H,3-6,9H2,1-2H3 | AJHCUCPEEFFZRI-UHFFFAOYSA-N | COC1=CC(OC)=C(CCCCCO)C=C1 | C13H20O3 | COC1=CC(=C(C=C1)CCCCCO)OC | 5-(2,4-dimethoxyphenyl)pentan-1-ol | 5-(2,4-dimethoxyphenyl)pentan-1-ol | {"alternativeparents":["CHEMONTID:0001334","CHEMONTID:0004742","CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0000286","CHEMONTID:0004150"],"class":"CHEMONTID:0002279","directparent":"CHEMONTID:0004111","intermediatenodes":[],"kingdom":"CHEMONTID:0000000","molecularframework":"Aromatic homomonocyclic compounds","su... | {"us":1} | null |
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