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/C22H25BrN2O4/c1-4-9-15-13-12-14-10-7-8-11-16(14)17(15)18-19(29-22(27)28-6-3)20(23)24-25(5-2)21(18)26/h7-8,10-11H,4-6,9,12-13H2,1-3H3 | AQTMUBWWFCUKFE-UHFFFAOYSA-N | CCCC1=C(C2=CC=CC=C2CC1)C1=C(OC(=O)OCC)C(Br)=NN(CC)C1=O | C22H25BrN2O4 | null | null | 3-bromo-1-ethyl-6-oxo-5-(2-propyl-3,4-dihydronaphthalen-1-yl)-1,6-dihydropyridazin-4-yl ethyl carbonate | null | null | null |
InChI=1S/C15H11Cl9N4/c16-3-5-28(6-4-17)10-2-1-8(7-9(10)18)11-25-12(14(19,20)21)27-13(26-11)15(22,23)24/h1-2,7H,3-6H2 | AQTORSSHAAZKLL-UHFFFAOYSA-N | ClCCN(CCCl)C1=C(Cl)C=C(C=C1)C1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl | C15H11Cl9N4 | C1=CC(=C(C=C1C2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl)Cl)N(CCCl)CCCl | 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-chloro-N,N-bis(2-chloroethyl)aniline | 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-chloro-N,N-bis(2-chloroethyl)aniline | {"intermediateNodes":[],"alternativeParents":["CHEMONTID:0003901","CHEMONTID:0000284","CHEMONTID:0001099","CHEMONTID:0001030","CHEMONTID:0004105","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0001516","CHEMONTID:0004150","CHEMONTID:0001026"],"substituents":["Aniline or substituted anilines","Dialkylarylamine","Ter... | {"de":5,"wo":2,"cn":3,"ep":41,"us":35} | null |
InChI=1S/C18H30N2O5/c1-17(2,3)25-16(22)20-8-4-14(5-9-20)15(21)19-10-6-18(7-11-19)23-12-13-24-18/h14H,4-13H2,1-3H3 | AQTPBKKPAIYVJO-UHFFFAOYSA-N | CC(C)(C)OC(=O)N1CCC(CC1)C(=O)N2CCC3(CC2)OCCO3 | C18H30N2O5 | CC(C)(C)OC(=O)N1CCC(CC1)C(=O)N2CCC3(CC2)OCCO3 | tert-butyl 4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidine-1-carboxylate | tert-butyl 4-{1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl}piperidine-1-carboxylate | {"alternativeParents":["CHEMONTID:0002411","CHEMONTID:0002312","CHEMONTID:0000335","CHEMONTID:0004472","CHEMONTID:0001664","CHEMONTID:0001162","CHEMONTID:0001316","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"... | null | null |
InChI=1S/C24H18ClN3O2/c25-19-8-4-6-17(12-19)14-27-23(29)22-20-9-1-2-10-21(20)24(30)28(22)15-18-7-3-5-16(11-18)13-26/h1-12,22H,14-15H2,(H,27,29) | AQTPZJPHFDKOLT-UHFFFAOYSA-N | C1=CC=C2C(=C1)C(N(C2=O)CC3=CC(=CC=C3)C#N)C(=O)NCC4=CC(=CC=C4)Cl | C24H18ClN3O2 | C1=CC=C2C(=C1)C(N(C2=O)CC3=CC(=CC=C3)C#N)C(=O)NCC4=CC(=CC=C4)Cl | N-[(3-chlorophenyl)methyl]-2-[(3-cyanophenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide | N-[(3-chlorophenyl)methyl]-2-[(3-cyanophenyl)methyl]-3-oxo-2,3-dihydro-1H-isoindole-1-carboxamide | null | {"ca":1,"ep":1,"jp":1,"us":2,"wo":1} | null |
InChI=1S/C12H22N2O2/c1-6-7-10(8-9-13)14(5)11(15)16-12(2,3)4/h10H,6-8H2,1-5H3/t10-/m0/s1 | AQTRIMJFNDNRIK-JTQLQIEISA-N | CCC[C@@H](CC#N)N(C)C(=O)OC(C)(C)C | C12H22N2O2 | CCCC(CC#N)N(C)C(=O)OC(C)(C)C | null | tert-butyl N-[(2S)-1-cyanopentan-2-yl]-N-methylcarbamate | null | null | null |
InChI=1S/C18H19FN2O4S/c1-4-21-16-14(18(2,3)17(21)23)9-11(10-15(16)19)20-26(24,25)13-7-5-12(22)6-8-13/h5-10,20,22H,4H2,1-3H3 | AQTVRPYWQOXNQD-UHFFFAOYSA-N | CCN1C(=O)C(C)(C)C2=CC(N[S](=O)(=O)C3=CC=C(O)C=C3)=CC(F)=C12 | C18H19FN2O4S | null | null | N-(1-ethyl-7-fluoro-3,3-dimethyl-2-oxo-2,3-dihydro-1H-indol-5-yl)-4-hydroxybenzene-1-sulfonamide | null | null | null |
InChI=1S/C19H22N4O6S/c1-22-9-7-12(21-22)13-11-20-17(18(26)16-14(24)5-3-6-15(16)25)19(27)23(13)8-4-10-30(2,28)29/h7,9,11,24H,3-6,8,10H2,1-2H3 | AQTXIXJDVYVRQY-UHFFFAOYSA-N | CN1C=CC(=N1)C1=CN=C(C(=O)C2=C(O)CCCC2=O)C(=O)N1CCC[S](C)(=O)=O | C19H22N4O6S | null | null | 3-(2-hydroxy-6-oxocyclohex-1-ene-1-carbonyl)-1-(3-methanesulfonylpropyl)-6-(1-methyl-1H-pyrazol-3-yl)-1,2-dihydropyrazin-2-one | null | null | null |
InChI=1S/C26H27F4N5O2/c1-15-13-35(33-22(15)27)23-21(31-8-9-32-23)16(2)34(14-17-4-5-17)24(36)18-10-19(25(37-3)6-7-25)12-20(11-18)26(28,29)30/h8-13,16-17H,4-7,14H2,1-3H3 | AQTYMJBBNZBAFA-UHFFFAOYSA-N | COC1(CC1)C1=CC(=CC(=C1)C(F)(F)F)C(=O)N(CC1CC1)C(C)C1=NC=CN=C1N1C=C(C)C(F)=N1 | C26H27F4N5O2 | null | null | N-(cyclopropylmethyl)-N-{1-[3-(3-fluoro-4-methyl-1H-pyrazol-1-yl)pyrazin-2-yl]ethyl}-3-(1-methoxycyclopropyl)-5-(trifluoromethyl)benzamide | null | null | null |
InChI=1S/C20H25F2NO5/c21-19(22)3-1-2-4-20(24)28-14-13-26-10-9-25-11-12-27-16-18-7-5-17(15-23)6-8-18/h3,5-8H,1-2,4,9-14,16H2 | AQUAMMMGYQUXIC-UHFFFAOYSA-N | FC(F)=CCCCC(=O)OCCOCCOCCOCC1=CC=C(C=C1)C#N | C20H25F2NO5 | null | null | 2-(2-{2-[(4-cyanophenyl)methoxy]ethoxy}ethoxy)ethyl 6,6-difluorohex-5-enoate | null | null | null |
InChI=1S/C24H24ClF6NS2/c1-4-15(2)14-16(3)34-21(32-18-10-8-17(25)9-11-18)12-13-33-20-7-5-6-19(23(26,27)28)22(20)24(29,30)31/h5-13,15-16H,4,14H2,1-3H3/b13-12+,32-21? | AQUAYLLYSOZUMF-KZFCNQIFSA-N | CCC(C)CC(C)SC(\C=C\SC1=C(C(=CC=C1)C(F)(F)F)C(F)(F)F)=NC1=CC=C(Cl)C=C1 | C24H24ClF6NS2 | null | null | (2E)-3-{[2,3-bis(trifluoromethyl)phenyl]sulfanyl}-N-(4-chlorophenyl)-1-[(4-methylhexan-2-yl)sulfanyl]prop-2-en-1-imine | null | null | null |
InChI=1S/C26H24ClF3O5/c1-3-12-9-15(33-17-6-5-14(11-16(17)27)35-26(28,29)30)10-13(4-2)20(12)23-24(31)21-18-7-8-19(34-18)22(21)25(23)32/h5-6,9-11,18-19,21-22,31H,3-4,7-8H2,1-2H3 | AQUDLERXEDJRDJ-UHFFFAOYSA-N | CCC1=CC(OC2=C(Cl)C=C(OC(F)(F)F)C=C2)=CC(CC)=C1C1=C(O)C2C3CCC(O3)C2C1=O | C26H24ClF3O5 | CCC1=CC(OC2=C(Cl)C=C(OC(F)(F)F)C=C2)=CC(CC)=C1C1=C(O)C2C3CCC(O3)C2C1=O | null | 4-{4-[2-chloro-4-(trifluoromethoxy)phenoxy]-2,6-diethylphenyl}-5-hydroxy-10-oxatricyclo[5.2.1.0²,⁶]dec-4-en-3-one | null | null | null |
InChI=1S/C19H31NO3.ClH/c1-5-10-20(11-12-23-19(2,3)4)15-7-8-16-14(13-15)6-9-17(21)18(16)22;/h6,9,15,21-22H,5,7-8,10-13H2,1-4H3;1H/t15-;/m0./s1 | AQUIDWFEAXGSOR-RSAXXLAASA-N | Cl.CCCN(CCOC(C)(C)C)[C@H]1CCC2=C(O)C(O)=CC=C2C1 | C19H32ClNO3 | null | null | (6S)-6-{[2-(tert-butoxy)ethyl](propyl)amino}-5,6,7,8-tetrahydronaphthalene-1,2-diol hydrochloride | null | null | null |
InChI=1S/C13H26BN3O5S.2ClH/c1-23-5-3-10(15)11(18)17-7-9(2-4-14(21)22)6-13(16,8-17)12(19)20;;/h9-10,21-22H,2-8,15-16H2,1H3,(H,19,20);2*1H/t9-,10-,13+;;/m0../s1 | AQUIIXRQOFIMAZ-FTHGUQFZSA-N | B(CC[C@H]1C[C@@](CN(C1)C(=O)[C@H](CCSC)N)(C(=O)O)N)(O)O.Cl.Cl | C13H28BCl2N3O5S | B(CCC1CC(CN(C1)C(=O)C(CCSC)N)(C(=O)O)N)(O)O.Cl.Cl | (3R,5S)-3-amino-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid;dihydrochloride | (3R,5S)-3-amino-1-[(2S)-2-amino-4-(methylsulfanyl)butanoyl]-5-[2-(dihydroxyboranyl)ethyl]piperidine-3-carboxylic acid dihydrochloride | null | null | null |
InChI=1S/C16H22NO8P.2Cl.Co.Li/c1-10-21-9-13-14(24-10)15(25-11(2)23-13)16(17-18)26(19,20)22-8-12-6-4-3-5-7-12;;;;/h3-7,10-11,13-15,18H,8-9H2,1-2H3,(H,19,20);;;;/q;2*-1;+2;+1/p-1 | AQULDVXBGWMKDJ-UHFFFAOYSA-M | [Li+].CC1OCC2OC(C)OC(C2O1)C1=[N](O)[Co++]([Cl-])([Cl-])[O-][P]1(=O)OCC1=CC=CC=C1 | C16H21Cl2CoLiNO8P | null | null | null | null | null | null |
InChI=1S/C36H44N2O4/c1-40-26-14-13-25-20-28-33-16-17-36(41-2,31-35(33,29(25)30(26)42-31)18-19-38(28)22-24-11-12-24)34(15-7-6-10-27(33)34)32(39)37-21-23-8-4-3-5-9-23/h3-5,8-9,13-14,24,27-28,31H,6-7,10-12,15-22H2,1-2H3,(H,37,39)/t27-,28-,31-,33-,34-,35+,36+/m1/s1 | AQUPICKFPRLACQ-JJDIDOFPSA-N | [H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(CC3CC3)[C@]([H])(C4)[C@]11CC[C@@]2(OC)[C@@]2(CCCC[C@]12[H])C(=O)NCC1=CC=CC=C1 | C36H44N2O4 | [H]C12OC3=C(OC)C=CC4=C3C11CCN(CC3CC3)C([H])(C4)C11CCC2(OC)C2(CCCCC12[H])C(=O)NCC1=CC=CC=C1 | null | (1S,2R,6S,14R,15R,16S,21R)-N-benzyl-3-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-3-azaheptacyclo[13.6.2.1²,⁸.0¹,⁶.0⁶,¹⁴.0⁷,¹².0¹⁶,²¹]tetracosa-7,9,11-triene-16-carboxamide | null | null | null |
InChI=1S/C5H5ClN2O2/c1-10-5(9)4-3(6)2-7-8-4/h2H,1H3,(H,7,8) | AQUQWWCPNUDMIX-UHFFFAOYSA-N | COC(=O)C1=NNC=C1Cl | C5H5ClN2O2 | COC(=O)C1=NNC=C1Cl | methyl 4-chloro-1H-pyrazole-5-carboxylate | methyl 4-chloro-1H-pyrazole-3-carboxylate | {"intermediateNodes":[],"alternativeParents":["CHEMONTID:0001030","CHEMONTID:0003888","CHEMONTID:0003416","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150"],"substituents":["Pyrazole-5-carboxylic acid or derivatives","Pyrazole-3-c... | {"wo":3,"cn":1,"us":4} | null |
InChI=1S/C13H18O3/c1-4-9-5-6-16-12-8-10(14-2)7-11(15-3)13(9)12/h7-9H,4-6H2,1-3H3/t9-/m1/s1 | AQUXIHHRBHXZNZ-SECBINFHSA-N | CC[C@@H]1CCOC2=C1C(=CC(=C2)OC)OC | C13H18O3 | CCC1CCOC2=C1C(=CC(=C2)OC)OC | (4R)-4-ethyl-5,7-dimethoxy-3,4-dihydro-2H-chromene | (4R)-4-ethyl-5,7-dimethoxy-3,4-dihydro-2H-1-benzopyran | null | null | null |
InChI=1S/C15H28O5/c1-8(2)10-5-4-9(3)6-12(10)20-15-14(18)13(17)11(16)7-19-15/h8-18H,4-7H2,1-3H3/t9-,10+,11-,12-,13-,14-,15?/m1/s1 | AQUYEUPEKDXQSA-SXEFFUQXSA-N | CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC1OC[C@@H](O)[C@@H](O)[C@H]1O | C15H28O5 | null | null | (3R,4R,5R)-2-{[(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl]oxy}oxane-3,4,5-triol | null | null | null |
InChI=1S/C23H25ClFNOS2/c1-16-3-10-20(11-4-16)29-23(26-18-7-5-17(24)6-8-18)13-14-28-22-12-9-19(27-2)15-21(22)25/h5-9,12-16,20H,3-4,10-11H2,1-2H3/b14-13+,26-23? | AQUZLNSNUZINCA-RGAYCYTCSA-N | COC1=CC(F)=C(S\C=C\C(SC2CCC(C)CC2)=NC2=CC=C(Cl)C=C2)C=C1 | C23H25ClFNOS2 | null | null | (2E)-N-(4-chlorophenyl)-3-[(2-fluoro-4-methoxyphenyl)sulfanyl]-1-[(4-methylcyclohexyl)sulfanyl]prop-2-en-1-imine | null | null | null |
InChI=1S/C35H51N9O13/c1-19(39-32(53)23(16-45)40-28(49)15-37-27(48)14-38-30(51)21-9-5-11-36-21)29(50)42-24(17-46)34(55)44-12-6-10-26(44)33(54)41-22(13-20-7-3-2-4-8-20)31(52)43-25(18-47)35(56)57/h2-4,7-8,19,21-26,36,45-47H,5-6,9-18H2,1H3,(H,37,48)(H,38,51)(H,39,53)(H,40,49)(H,41,54)(H,42,50)(H,43,52)(H,56,57)/t19-,21-,22... | AQVANTPPLCMEHC-GBUUIWMSSA-N | C[C@H](NC(=O)[C@H](CO)NC(=O)CNC(=O)CNC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CO)C(O)=O | C35H51N9O13 | null | null | (2S)-3-hydroxy-2-[(2S)-2-{[(2S)-1-[(2S)-3-hydroxy-2-[(2S)-2-[(2S)-3-hydroxy-2-[2-(2-{[(2S)-pyrrolidin-2-yl]formamido}acetamido)acetamido]propanamido]propanamido]propanoyl]pyrrolidin-2-yl]formamido}-3-phenylpropanamido]propanoic acid | null | null | null |
InChI=1S/C28H32N3O3PS/c1-3-33-35(32,34-4-2)21-20-26(36)27-29-22-31(30-27)28(23-14-8-5-9-15-23,24-16-10-6-11-17-24)25-18-12-7-13-19-25/h5-19,22,26,36H,3-4,20-21H2,1-2H3 | AQVBBIUPCKXAIM-UHFFFAOYSA-N | CCOP(=O)(CCC(C1=NN(C=N1)C(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)S)OCC | C28H32N3O3PS | CCOP(=O)(CCC(C1=NN(C=N1)C(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)S)OCC | 3-diethoxyphosphoryl-1-(1-trityl-1,2,4-triazol-3-yl)propane-1-thiol | diethyl {3-sulfanyl-3-[1-(triphenylmethyl)-1H-1,2,4-triazol-3-yl]propyl}phosphonate | {"alternativeParents":["CHEMONTID:0004482","CHEMONTID:0001169","CHEMONTID:0002279","CHEMONTID:0000099","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0001212","CHEMONTID:0004557","CHEMONTID:0000400","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0004524","... | {"ep":2,"tw":1,"us":2,"wo":1} | null |
InChI=1S/C17H24F3N5O10/c1-10(5-17(18,19)20)13(27)34-14(12(26)22(2)29)35-16(28)24-9-33-8-23(15(24)21-25(30)31)6-11-3-4-32-7-11/h10-11,14,29H,3-9H2,1-2H3/b21-15+ | AQVIVMAXCRKHDD-RCCKNPSSSA-N | CC(CC(F)(F)F)C(=O)OC(OC(=O)N1COCN(CC2CCOC2)\C1=N/[N](=O)=O)C(=O)N(C)O | C17H24F3N5O10 | CC(CC(F)(F)F)C(=O)OC(OC(=O)N1COCN(CC2CCOC2)C1=NN(=O)=O)C(=O)N(C)O | null | [hydroxy(methyl)carbamoyl][(4E)-4-(nitroimino)-5-[(oxolan-3-yl)methyl]-1,3,5-oxadiazinane-3-carbonyloxy]methyl 4,4,4-trifluoro-2-methylbutanoate | null | null | null |
InChI=1S/C24H24ClN7O3/c1-4-6-14-34-22-10-8-19(23(26-22)35-13-5-2)21-11-12-31(27-21)18-7-9-20(25)17(15-18)16-32-24(33)30(3)28-29-32/h7-12,15H,5,13-14,16H2,1-3H3 | AQVJQWWMWNSMOB-UHFFFAOYSA-N | CCCOC1=C(C=CC(OCC#CC)=N1)C1=NN(C=C1)C1=CC(CN2N=NN(C)C2=O)=C(Cl)C=C1 | C24H24ClN7O3 | null | null | 1-[(5-{3-[6-(but-2-yn-1-yloxy)-2-propoxypyridin-3-yl]-1H-pyrazol-1-yl}-2-chlorophenyl)methyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C31H19N3/c1-3-9-23-20(7-1)13-15-26-29(23)25-11-5-6-12-27(25)34-30(26)22-14-16-28(33-19-22)31-24-10-4-2-8-21(24)17-18-32-31/h1-19H | AQVKINYFSCTWON-UHFFFAOYSA-N | C1=CC2=CC=C3C(=NC4=CC=CC=C4C3=C2C=C1)C1=CN=C(C=C1)C1=NC=CC2=C1C=CC=C2 | C31H19N3 | C1=CC=C2C(=C1)C=CC3=C2C4=CC=CC=C4N=C3C5=CN=C(C=C5)C6=NC=CC7=CC=CC=C76 | 6-(6-isoquinolin-1-ylpyridin-3-yl)benzo[k]phenanthridine | 1-(5-{benzo[k]phenanthridin-6-yl}pyridin-2-yl)isoquinoline | null | null | null |
InChI=1S/C17H16F4N8O3S/c1-8-5-4-6-11(29-17(30)28(3)25-26-29)10(8)7-31-9(2)22-23-12(14(18)19)13-15(32-16(20)21)33-27-24-13/h4-6,14,16H,7H2,1-3H3 | AQVLRWMXGCNRLU-UHFFFAOYSA-N | CN1N=NN(C1=O)C1=C(COC(C)=NN=C(C(F)F)C2=C(OC(F)F)SN=N2)C(C)=CC=C1 | C17H16F4N8O3S | null | null | [2-methyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methyl N-{1-[5-(difluoromethoxy)-1,2,3-thiadiazol-4-yl]-2,2-difluoroethylidene}ethanehydrazonate | null | null | null |
InChI=1S/C18H19NO4/c1-13-5-2-3-6-15(13)21-10-4-7-18(20)19-14-8-9-16-17(11-14)23-12-22-16/h2-3,5-6,8-9,11H,4,7,10,12H2,1H3,(H,19,20) | AQVMPNDBSWLOCH-UHFFFAOYSA-N | CC1=CC=CC=C1OCCCC(=O)NC2=CC3=C(C=C2)OCO3 | C18H19NO4 | Cc1ccccc1OCCCC(=O)Nc1ccc2c(c1)OCO2 | N-(1,3-benzodioxol-5-yl)-4-(2-methylphenoxy)butanamide | N-(2H-1,3-benzodioxol-5-yl)-4-(2-methylphenoxy)butanamide | {"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0003282","CHEMONTID:0001091","CHEMONTID:0000128","CHEMONTID:0000331","CHEMONTID:0001663","CHEMONTID:0004140","CHEMONTID:0001656","CHEMONTID:0004557","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0000296","... | null | null |
InChI=1S/C22H20F3N3O4S/c1-5-33(30,31)18-10-14(13(2)3)6-7-17(18)28-12-27-19(20(32-4)21(28)29)16-11-15(8-9-26-16)22(23,24)25/h6-12H,2,5H2,1,3-4H3 | AQVPWLWQZOVNRB-UHFFFAOYSA-N | CC[S](=O)(=O)C1=C(C=CC(=C1)C(C)=C)N1C=NC(C2=CC(=CC=N2)C(F)(F)F)=C(OC)C1=O | C22H20F3N3O4S | null | null | 3-[2-(ethanesulfonyl)-4-(prop-1-en-2-yl)phenyl]-5-methoxy-6-[4-(trifluoromethyl)pyridin-2-yl]-3,4-dihydropyrimidin-4-one | null | null | null |
InChI=1S/C21H19ClF2N2O4S/c1-31(28,29)25-7-8-26-17(11-25)20(30-12-13-5-3-2-4-6-13)19(21(26)27)18-15(22)9-14(23)10-16(18)24/h2-6,9-10,17H,7-8,11-12H2,1H3 | AQVRENFTRIWRFN-UHFFFAOYSA-N | C[S](=O)(=O)N1CCN2C(C1)C(OCC1=CC=CC=C1)=C(C2=O)C1=C(Cl)C=C(F)C=C1F | C21H19ClF2N2O4S | null | null | 8-(benzyloxy)-7-(2-chloro-4,6-difluorophenyl)-2-methanesulfonyl-1H,2H,3H,4H,6H,8aH-pyrrolo[1,2-a]pyrazin-6-one | null | null | null |
InChI=1S/C21H18O5/c1-11(22)21(25)8-7-13-12(10-21)9-16-17(20(13)26-2)19(24)15-6-4-3-5-14(15)18(16)23/h3-6,9,25H,7-8,10H2,1-2H3 | AQVTYHHPKDYCLA-UHFFFAOYSA-N | COC1=C2C(=O)C3=CC=CC=C3C(=O)C2=CC2=C1CCC(O)(C2)C(C)=O | C21H18O5 | COC1=C2C(=O)C3=CC=CC=C3C(=O)C2=CC2=C1CCC(O)(C2)C(C)=O | null | 9-acetyl-9-hydroxy-6-methoxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione | null | null | null |
InChI=1S/C26H25F3N6O3/c1-16-14-21(26(27,28)29)33-35(16)15-23(36)34-12-9-17(10-13-34)19-5-3-7-22(31-19)32-25(37)38-20-6-2-4-18-8-11-30-24(18)20/h2-8,11,14,17,30H,9-10,12-13,15H2,1H3,(H,31,32,37) | AQWAJZLFFQBTGA-UHFFFAOYSA-N | CC1=CC(=NN1CC(=O)N1CCC(CC1)C1=NC(NC(=O)OC2=C3NC=CC3=CC=C2)=CC=C1)C(F)(F)F | C26H25F3N6O3 | CC1=CC(=NN1CC(=O)N1CCC(CC1)C1=NC(NC(=O)OC2=C3NC=CC3=CC=C2)=CC=C1)C(F)(F)F | null | 1H-indol-7-yl N-[6-(1-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}piperidin-4-yl)pyridin-2-yl]carbamate | null | null | null |
InChI=1S/C24H28ClN5O3/c1-6-8-17-9-7-10-21(30-24(31)29(5)27-28-30)19(17)13-32-22-11-14(2)18(12-20(22)25)23-15(3)26-16(4)33-23/h7,9-12,15,23H,6,8,13H2,1-5H3 | AQWAONYKRHNYGD-UHFFFAOYSA-N | CCCC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(Cl)C=C(C2OC(C)=NC2C)C(C)=C1 | C24H28ClN5O3 | null | null | 1-(2-{[2-chloro-4-(2,4-dimethyl-4,5-dihydro-1,3-oxazol-5-yl)-5-methylphenoxy]methyl}-3-propylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C18H18FN5O/c1-3-20-18(25)13-9-15(8-12-4-6-14(19)7-5-12)21-16(10-13)17-11-24(2)23-22-17/h4-7,9-11H,3,8H2,1-2H3,(H,20,25) | AQWBHASCAMJDPO-UHFFFAOYSA-N | CCNC(=O)C1=CC(=NC(=C1)C2=CN(N=N2)C)CC3=CC=C(C=C3)F | C18H18FN5O | CCNC(=O)C1=CC(=NC(=C1)C2=CN(N=N2)C)CC3=CC=C(C=C3)F | N-ethyl-2-[(4-fluorophenyl)methyl]-6-(1-methyltriazol-4-yl)pyridine-4-carboxamide | N-ethyl-2-[(4-fluorophenyl)methyl]-6-(1-methyl-1H-1,2,3-triazol-4-yl)pyridine-4-carboxamide | null | null | null |
InChI=1S/C11H15NO5/c1-16-17-6-9(14)5-7-4-8(13)2-3-10(7)11(12)15/h2-4,9,13-14H,5-6H2,1H3,(H2,12,15) | AQWFIPVKHTZHEG-UHFFFAOYSA-N | COOCC(O)CC1=C(C=CC(O)=C1)C(N)=O | C11H15NO5 | null | null | 4-hydroxy-2-[2-hydroxy-3-(methylperoxy)propyl]benzamide | null | null | null |
InChI=1S/C26H35FN6O5.BrH/c1-3-15(2)22(28)24(35)31-19(11-18-12-29-14-30-18)25(36)33-13-17(27)10-21(33)23(34)32-20(26(37)38)9-16-7-5-4-6-8-16;/h4-8,12,14-15,17,19-22H,3,9-11,13,28H2,1-2H3,(H,29,30)(H,31,35)(H,32,34)(H,37,38);1H/t15-,17?,19-,20-,21-,22-;/m0./s1 | AQWFYVBMRDHDKZ-ZEJAIMSGSA-N | Br.CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N1CC(F)C[C@H]1C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O | C26H36BrFN6O5 | null | null | (2S)-2-{[(2S)-1-[(2S)-2-[(2S,3S)-2-amino-3-methylpentanamido]-3-(1H-imidazol-5-yl)propanoyl]-4-fluoropyrrolidin-2-yl]formamido}-3-phenylpropanoic acid hydrobromide | null | null | null |
InChI=1S/C18H12Br2F5N3O2S/c1-27(14-16(31(2)30)28-8-10(19)4-6-13(28)26-14)15(29)9-3-5-11(12(20)7-9)17(21,22)18(23,24)25/h3-8H,1-2H3 | AQWHWFZTZYTHGK-UHFFFAOYSA-N | CN(C(=O)C1=CC(Br)=C(C=C1)C(F)(F)C(F)(F)F)C1=C(N2C=C(Br)C=CC2=N1)[S](C)=O | C18H12Br2F5N3O2S | null | null | 3-bromo-N-{6-bromo-3-methanesulfinylimidazo[1,2-a]pyridin-2-yl}-N-methyl-4-(1,1,2,2,2-pentafluoroethyl)benzamide | null | null | null |
InChI=1S/C21H20N6O6S3/c1-33-15-9-12(8-13(22)10-15)18-17(20(34-26-18)35(2,29)30)19(28)25-16-5-4-14(11-24-16)27-7-6-23-21(27)36(3,31)32/h4-11H,22H2,1-3H3,(H,24,25,28) | AQWMYJLVCTUDJS-UHFFFAOYSA-N | COC1=CC(N)=CC(=C1)C1=NSC(=C1C(=O)NC1=CC=C(C=N1)N1C=CN=C1[S](C)(=O)=O)[S](C)(=O)=O | C21H20N6O6S3 | COC1=CC(N)=CC(=C1)C1=NSC(=C1C(=O)NC1=CC=C(C=N1)N1C=CN=C1S(C)(=O)=O)S(C)(=O)=O | null | 3-(3-amino-5-methoxyphenyl)-5-methanesulfonyl-N-[5-(2-methanesulfonyl-1H-imidazol-1-yl)pyridin-2-yl]-1,2-thiazole-4-carboxamide | null | null | null |
InChI=1S/C17H15N3O/c1-12-6-8-13(9-7-12)11-18-20-17(21)16-10-14-4-2-3-5-15(14)19-16/h2-11,19H,1H3,(H,20,21) | AQWQHULFGGQISJ-UHFFFAOYSA-N | CC1=CC=C(C=NNC(=O)C2=CC3=CC=CC=C3N2)C=C1 | C17H15N3O | null | null | N'-[(4-methylphenyl)methylidene]-1H-indole-2-carbohydrazide | null | null | null |
InChI=1S/C32H47N9O9/c1-17(2)26(40-28(45)21(33)11-20-12-34-16-37-20)31(48)36-13-24(43)35-14-25(44)38-23(15-42)30(47)39-22(10-19-8-6-5-7-9-19)29(46)41-27(18(3)4)32(49)50/h5-9,12,16-18,21-23,26-27,42H,10-11,13-15,33H2,1-4H3,(H,34,37)(H,35,43)(H,36,48)(H,38,44)(H,39,47)(H,40,45)(H,41,46)(H,49,50)/t21-,22-,23-,26-,27-/m0/s1 | AQWUWSXCZKGBLY-SAHMVTQPSA-N | CC(C)[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CO)NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)CC1=CN=CN1)C(C)C)C(O)=O | C32H47N9O9 | null | null | (2S)-2-[(2S)-2-[(2S)-2-(2-{2-[(2S)-2-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanamido]-3-methylbutanamido]acetamido}acetamido)-3-hydroxypropanamido]-3-phenylpropanamido]-3-methylbutanoic acid | null | null | null |
InChI=1S/C22H29Cl2N3O/c1-7-14(2)8-9-18-20(22(24)26-25-21(18)23)19-15(3)12-17(13-16(19)4)28-11-10-27(5)6/h8-9,12-14H,7,10-11H2,1-6H3 | AQWVIGXYGPXOKF-UHFFFAOYSA-N | CCC(C)C=CC1=C(Cl)N=NC(Cl)=C1C1=C(C)C=C(OCCN(C)C)C=C1C | C22H29Cl2N3O | null | null | (2-{4-[3,6-dichloro-5-(3-methylpent-1-en-1-yl)pyridazin-4-yl]-3,5-dimethylphenoxy}ethyl)dimethylamine | null | null | null |
InChI=1S/C17H26ClN9O8S/c1-6-34-16-22-13(19-4)20-14(23-16)21-15(29)26-36(31,32)12-9(10(18)24-27(12)8-33-5)11(28)25-35-7-17(2,3)30/h30H,6-8H2,1-5H3,(H,25,28)(H3,19,20,21,22,23,26,29) | AQWWNEFWBNYPAS-UHFFFAOYSA-N | CCOC1=NC(NC(=O)N[S](=O)(=O)C2=C(C(=O)NOCC(C)(C)O)C(Cl)=NN2COC)=NC(NC)=N1 | C17H26ClN9O8S | null | null | 3-chloro-5-[({[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]carbamoyl}amino)sulfonyl]-N-(2-hydroxy-2-methylpropoxy)-1-(methoxymethyl)-1H-pyrazole-4-carboxamide | null | null | null |
InChI=1S/C40H43N2O2P/c43-39-37(32-22-12-6-4-2-1-3-5-7-13-23-32)38(40(44)42(39)33-24-14-8-15-25-33)41-45(34-26-16-9-17-27-34,35-28-18-10-19-29-35)36-30-20-11-21-31-36/h8-11,14-21,24-32H,1-7,12-13,22-23H2 | AQWYIEDLEVYINF-UHFFFAOYSA-N | O=C1N(C(=O)C(C2CCCCCCCCCCC2)=C1N=[P](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1 | C40H43N2O2P | O=C1N(C(=O)C(C2CCCCCCCCCCC2)=C1N=P(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1 | null | 3-cyclododecyl-1-phenyl-4-[(triphenyl-λ⁵-phosphanylidene)amino]-2,5-dihydro-1H-pyrrole-2,5-dione | null | null | null |
InChI=1S/C30H40O/c1-25(2)14-10-17-28(5)19-12-21-29(6)20-11-18-26(3)15-8-9-16-27(4)22-13-23-30(7)24-31/h8-9,11-16,18-24H,10,17H2,1-7H3/i12D | AQXFMDSHWVVBIM-UQBWLURTSA-N | [2H]C(=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=O)C=C(C)CCC=C(C)C | C30H40O | null | null | 2,6,11,15,19,23-hexamethyl(17-²H)tetracosa-2,4,6,8,10,12,14,16,18,22-decaenal | null | null | null |
InChI=1S/C26H22Cl2F6N4O3S/c1-37(24(39)41-11-7-3-6-10-40-15-16-8-4-2-5-9-16)23-22(42-26(32,33)34)20(14-35)36-38(23)21-18(27)12-17(13-19(21)28)25(29,30)31/h2,4-5,8-9,12-13H,3,6-7,10-11,15H2,1H3 | AQXHJEWVDJKAPU-UHFFFAOYSA-N | CN(C(=O)OCCCCCOCC1=CC=CC=C1)C1=C(SC(F)(F)F)C(=NN1C1=C(Cl)C=C(C=C1Cl)C(F)(F)F)C#N | C26H22Cl2F6N4O3S | null | null | 5-(benzyloxy)pentyl N-{3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(trifluoromethyl)sulfanyl]-1H-pyrazol-5-yl}-N-methylcarbamate | null | null | null |
InChI=1S/C22H22FNO2/c1-16-13-24-14-18(15-25-2)22(16)21(23)12-17-7-6-10-20(11-17)26-19-8-4-3-5-9-19/h3-11,13-14,21H,12,15H2,1-2H3 | AQXKUZFLQQISGI-UHFFFAOYSA-N | COCC1=CN=CC(C)=C1C(F)CC1=CC(OC2=CC=CC=C2)=CC=C1 | C22H22FNO2 | null | null | 4-[1-fluoro-2-(3-phenoxyphenyl)ethyl]-3-(methoxymethyl)-5-methylpyridine | null | null | null |
InChI=1S/C24H20N4O3/c29-21-20(23(30)26-18-11-5-8-14-6-1-3-9-16(14)18)27-22(28-24(21)31)19-17-10-4-2-7-15(17)12-13-25-19/h1-4,6-7,9-10,12-13,18,29H,5,8,11H2,(H,26,30)(H,27,28,31) | AQXMIYSETZHQTH-UHFFFAOYSA-N | OC1=C(NC(=NC1=O)C1=NC=CC2=C1C=CC=C2)C(=O)NC1CCCC2=CC=CC=C12 | C24H20N4O3 | null | null | 5-hydroxy-2-(isoquinolin-1-yl)-6-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,6-dihydropyrimidine-4-carboxamide | null | null | null |
InChI=1S/C22H21ClF4N4O4/c1-10(2)28-19(33)21-6-4-5-12(21)18(29-35-21)11-7-15(14(24)8-13(11)23)31-17(32)9-16(22(25,26)27)30(3)20(31)34/h7-10,12H,4-6H2,1-3H3,(H,28,33) | AQXNNRIONVCKJV-UHFFFAOYSA-N | CC(C)NC(=O)C12CCCC1C(=NO2)C1=CC(N2C(=O)C=C(N(C)C2=O)C(F)(F)F)=C(F)C=C1Cl | C22H21ClF4N4O4 | null | null | 3-{2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,2,3,6-tetrahydropyrimidin-1-yl]phenyl}-N-(propan-2-yl)-3aH,4H,5H,6H,6aH-cyclopenta[d][1,2]oxazole-6a-carboxamide | null | null | null |
InChI=1S/C19H16F2IN3O3/c1-2-11-9-23-4-3-16(11)25-18(26)28-17(24-25)12-5-14(22)7-15(6-12)27-10-13-8-19(13,20)21/h3-7,9,13H,2,8,10H2,1H3 | AQXNQKBGXRAICF-UHFFFAOYSA-N | CCC1=CN=CC=C1N1N=C(OC1=O)C1=CC(OCC2CC2(F)F)=CC(I)=C1 | C19H16F2IN3O3 | null | null | 5-{3-[(2,2-difluorocyclopropyl)methoxy]-5-iodophenyl}-3-(3-ethylpyridin-4-yl)-2,3-dihydro-1,3,4-oxadiazol-2-one | null | null | null |
InChI=1S/C21H13NO5S/c23-19-18(28-21(26)22(19)15-4-2-1-3-5-15)12-16-10-11-17(27-16)13-6-8-14(9-7-13)20(24)25/h1-12H,(H,24,25) | AQXOFFMYUJJEMD-UHFFFAOYSA-N | C1=CC=C(C=C1)N2C(=O)C(=CC3=CC=C(O3)C4=CC=C(C=C4)C(=O)O)SC2=O | C21H13NO5S | C1=CC=C(C=C1)N2C(=O)C(=CC3=CC=C(O3)C4=CC=C(C=C4)C(=O)O)SC2=O | 4-[5-[(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid | 4-{5-[(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl}benzoic acid | {"alternativeParents":["CHEMONTID:0000321","CHEMONTID:0000228","CHEMONTID:0003033","CHEMONTID:0000076","CHEMONTID:0004144","CHEMONTID:0001368","CHEMONTID:0000364","CHEMONTID:0004139","CHEMONTID:0004140","CHEMONTID:0001205","CHEMONTID:0001137","CHEMONTID:0004557","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:000415... | null | null |
InChI=1S/C21H17ClF3N5O3S/c1-11-7-12(2)18(22)13(8-11)15-9-32-19(26-15)34-10-14-16(30-20(31)29(3)27-28-30)5-4-6-17(14)33-21(23,24)25/h4-9H,10H2,1-3H3 | AQXPEPYTUJUMMU-UHFFFAOYSA-N | CN1N=NN(C1=O)C1=C(CSC2=NC(=CO2)C2=C(Cl)C(C)=CC(C)=C2)C(OC(F)(F)F)=CC=C1 | C21H17ClF3N5O3S | null | null | 1-[2-({[4-(2-chloro-3,5-dimethylphenyl)-1,3-oxazol-2-yl]sulfanyl}methyl)-3-(trifluoromethoxy)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C18H25N5O3/c1-9-7-11-14(26-22-15(11)19)16(20-9)23-8-10-5-6-12(23)13(10)21-17(24)25-18(2,3)4/h7,10,12-13H,5-6,8H2,1-4H3,(H2,19,22)(H,21,24)/t10-,12-,13+/m0/s1 | AQYARPPIFRQWMW-WZXISTEUSA-N | [H][C@@]12CC[C@@]([H])([C@@H]1NC(=O)OC(C)(C)C)N(C2)C1=C2ON=C(N)C2=CC(C)=N1 | C18H25N5O3 | null | null | tert-butyl N-[(1S,4S,7R)-2-{3-amino-5-methyl-[1,2]oxazolo[5,4-c]pyridin-7-yl}-2-azabicyclo[2.2.1]heptan-7-yl]carbamate | null | null | null |
InChI=1S/C31H27FN4O2/c1-17-22(6-3-7-26(17)36-31(38)18-8-10-19(32)11-9-18)23-14-15-25(30(33)37)29-28(23)24-13-12-21(16-27(24)35-29)34-20-4-2-5-20/h3,6-16,20,34-35H,2,4-5H2,1H3,(H2,33,37)(H,36,38) | AQYBBPQNHHTSKZ-UHFFFAOYSA-N | CC1=C(C=CC=C1NC(=O)C2=CC=C(C=C2)F)C3=C4C5=C(C=C(C=C5)NC6CCC6)NC4=C(C=C3)C(=O)N | C31H27FN4O2 | CC1=C(C=CC=C1NC(=O)C2=CC=C(C=C2)F)C3=C4C5=C(C=C(C=C5)NC6CCC6)NC4=C(C=C3)C(=O)N | 7-(cyclobutylamino)-4-[3-[(4-fluorobenzoyl)amino]-2-methylphenyl]-9H-carbazole-1-carboxamide | 7-(cyclobutylamino)-4-[3-(4-fluorobenzamido)-2-methylphenyl]-9H-carbazole-1-carboxamide | null | null | null |
InChI=1S/C23H27NO5/c1-6-17-8-10-21(16(3)11-17)24-23(26)29-20-9-7-15(2)18(13-20)12-19(14-27-4)22(25)28-5/h7-11,13-14H,6,12H2,1-5H3,(H,24,26) | AQYBKNZMZFGBRX-UHFFFAOYSA-N | CCC1=CC(C)=C(NC(=O)OC2=CC=C(C)C(CC(=COC)C(=O)OC)=C2)C=C1 | C23H27NO5 | null | null | methyl 2-[(5-{[(4-ethyl-2-methylphenyl)carbamoyl]oxy}-2-methylphenyl)methyl]-3-methoxyprop-2-enoate | null | null | null |
InChI=1S/C23H19Cl2F3N6O2S/c1-32-21(36-22(27)28)19(20(26)29-32)13-8-16(25)18(9-15(13)24)37-10-14-12(11-6-7-11)4-3-5-17(14)34-23(35)33(2)30-31-34/h3-5,8-9,11,22H,6-7,10H2,1-2H3 | AQYBQCOTVMCXEE-UHFFFAOYSA-N | CN1N=NN(C1=O)C1=C(CSC2=C(Cl)C=C(C3=C(OC(F)F)N(C)N=C3F)C(Cl)=C2)C(=CC=C1)C1CC1 | C23H19Cl2F3N6O2S | null | null | 1-{3-cyclopropyl-2-[({2,5-dichloro-4-[5-(difluoromethoxy)-3-fluoro-1-methyl-1H-pyrazol-4-yl]phenyl}sulfanyl)methyl]phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C27H29N3O8/c1-4-36-25(31)27(26(32)37-5-2)22-19(30(33)34)15-29(14-16-9-7-6-8-10-16)24-21(22)23(28-27)18-12-11-17(35-3)13-20(18)38-24/h6-13,15,21-24,28H,4-5,14H2,1-3H3/t21-,22+,23-,24+/m0/s1 | AQYCIJCTTXMQJV-UARRHKHWSA-N | [H][C@]12NC(C(=O)OCC)(C(=O)OCC)[C@]3([H])C(=CN(CC4=CC=CC=C4)[C@]([H])(OC4=CC(OC)=CC=C14)[C@]23[H])[N](=O)=O | C27H29N3O8 | null | null | 14,14-diethyl (1R,9R,13R,16S)-10-benzyl-5-methoxy-12-nitro-8-oxa-10,15-diazatetracyclo[7.6.1.0²,⁷.0¹³,¹⁶]hexadeca-2,4,6,11-tetraene-14,14-dicarboxylate | null | null | null |
InChI=1S/C23H32BN5O4/c1-17(2)14-21(24-32-12-10-25-11-13-33-24)29-22(30)19(15-18-6-4-3-5-7-18)28-23(31)20-16-26-8-9-27-20/h3-9,16-17,19,21,25H,10-15H2,1-2H3,(H,28,31)(H,29,30)/t19-,21-/m0/s1 | AQYGSLUTAZLHEG-FPOVZHCZSA-N | B1(OCCNCCO1)[C@H](CC(C)C)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)C3=NC=CN=C3 | C23H32BN5O4 | B1(OCCNCCO1)C(CC(C)C)NC(=O)C(CC2=CC=CC=C2)NC(=O)C3=NC=CN=C3 | N-[(2S)-1-[[(1R)-1-(1,3,6,2-dioxazaborocan-2-yl)-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide | (2S)-N-[(1R)-1-(1,3,6,2-dioxazaborocan-2-yl)-3-methylbutyl]-3-phenyl-2-[(pyrazin-2-yl)formamido]propanamide | {"alternativeParents":["CHEMONTID:0001189","CHEMONTID:0002309","CHEMONTID:0000188","CHEMONTID:0002085","CHEMONTID:0004817","CHEMONTID:0000331","CHEMONTID:0004144","CHEMONTID:0001369","CHEMONTID:0001663","CHEMONTID:0004140","CHEMONTID:0003998","CHEMONTID:0004139","CHEMONTID:0002228","CHEMONTID:0001831","CHEMONTID:000415... | {"ca":3,"ep":2,"jp":2,"us":5,"wo":2} | null |
InChI=1S/C14H34NOSi.HI/c1-7-8-9-10-11-14-17(5,6)16-13-12-15(2,3)4;/h7-14H2,1-6H3;1H/q+1;/p-1 | AQYHDCKUNSDMPH-UHFFFAOYSA-M | [I-].CCCCCCC[Si](C)(C)OCC[N+](C)(C)C | C14H34INOSi | null | null | {2-[(heptyldimethylsilyl)oxy]ethyl}trimethylazanium iodide | null | null | null |
InChI=1S/C21H26F3N/c1-6-7-8-15-12-25-13-18(22)19(15)21(23,24)16-9-10-17(14(2)11-16)20(3,4)5/h9-13H,6-8H2,1-5H3 | AQYINTVOAZPAMV-UHFFFAOYSA-N | CCCCC1=CN=CC(F)=C1C(F)(F)C1=CC(C)=C(C=C1)C(C)(C)C | C21H26F3N | null | null | 3-butyl-4-[(4-tert-butyl-3-methylphenyl)difluoromethyl]-5-fluoropyridine | null | null | null |
InChI=1S/C22H26N2O5/c1-6-24-21(25)18(16-9-7-8-15-11-10-14(4)12-17(15)16)19(20(23-24)27-5)29-22(26)28-13(2)3/h9-13H,6-8H2,1-5H3 | AQYJQGGJEFAYBB-UHFFFAOYSA-N | CCN1N=C(OC)C(OC(=O)OC(C)C)=C(C1=O)C1=CCCC2=CC=C(C)C=C12 | C22H26N2O5 | null | null | 1-ethyl-3-methoxy-5-(7-methyl-3,4-dihydronaphthalen-1-yl)-6-oxo-1,6-dihydropyridazin-4-yl propan-2-yl carbonate | null | null | null |
InChI=1S/C19H16F2N4OS/c1-2-8-24-17(26)15-10-14(21)6-7-16(15)25-18(24)22-23-19(25)27-11-12-4-3-5-13(20)9-12/h3-7,9-10H,2,8,11H2,1H3 | AQYJWCQOHFMQKO-UHFFFAOYSA-N | CCCN1C(=O)C2=C(C=CC(=C2)F)N3C1=NN=C3SCC4=CC(=CC=C4)F | C19H16F2N4OS | CCCN1C(=O)C2=C(C=CC(=C2)F)N3C1=NN=C3SCC4=CC(=CC=C4)F | 7-fluoro-1-[(3-fluorophenyl)methylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one | 7-fluoro-1-{[(3-fluorophenyl)methyl]sulfanyl}-4-propyl-4H,5H-[1,2,4]triazolo[4,3-a]quinazolin-5-one | {"alternativeParents":["CHEMONTID:0001443","CHEMONTID:0003863","CHEMONTID:0000291","CHEMONTID:0001100","CHEMONTID:0001031","CHEMONTID:0003890","CHEMONTID:0000099","CHEMONTID:0004144","CHEMONTID:0000160","CHEMONTID:0003260","CHEMONTID:0004139","CHEMONTID:0001517","CHEMONTID:0000278","CHEMONTID:0000323","CHEMONTID:000415... | null | null |
InChI=1S/C18H28Cl3NO5SSi/c1-17(2,3)29(4,5)22-14(24)11(9-13(23)27-10-18(19,20)21)15(22)28-16(25)12-7-6-8-26-12/h11-12,15H,6-10H2,1-5H3/t11-,12-,15-/m1/s1 | AQYLBTOZLJDIKN-LALPHHSUSA-N | CC(C)(C)[Si](C)(C)N1[C@H](SC(=O)[C@H]2CCCO2)[C@H](CC(=O)OCC(Cl)(Cl)Cl)C1=O | C18H28Cl3NO5SSi | CC(C)(C)[Si](C)(C)N1C(SC(=O)C2CCCO2)C(CC(=O)OCC(Cl)(Cl)Cl)C1=O | null | 2,2,2-trichloroethyl 2-[(3R,4R)-1-(tert-butyldimethylsilyl)-2-oxo-4-[(2R)-oxolane-2-carbonylsulfanyl]azetidin-3-yl]acetate | null | null | null |
InChI=1S/C30H32BrNO3S/c1-29(2,3)24-17-20(18-25(28(24)33)30(4,5)6)27-23-10-8-7-9-19(23)11-16-26(27)32-36(34,35)22-14-12-21(31)13-15-22/h7-18,32-33H,1-6H3 | AQYLPQNYEAGIFN-UHFFFAOYSA-N | CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C1=C(N[S](=O)(=O)C2=CC=C(Br)C=C2)C=CC2=C1C=CC=C2 | C30H32BrNO3S | null | null | 4-bromo-N-[1-(3,5-di-tert-butyl-4-hydroxyphenyl)naphthalen-2-yl]benzene-1-sulfonamide | null | null | null |
InChI=1S/C21H20ClN3O5/c1-5-12-6-7-13-16(8-12)28-10-14(22)17(13)18-19(30-21(27)29-11(2)3)15(9-23)24-25(4)20(18)26/h6-8,11H,5,10H2,1-4H3 | AQYLPRXDZARRHY-UHFFFAOYSA-N | CCC1=CC=C2C(OCC(Cl)=C2C2=C(OC(=O)OC(C)C)C(=NN(C)C2=O)C#N)=C1 | C21H20ClN3O5 | null | null | 5-(3-chloro-7-ethyl-2H-chromen-4-yl)-3-cyano-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl propan-2-yl carbonate | null | null | null |
InChI=1S/C15H12FN5O4/c1-8(2)10-3-4-11(13(19-10)14-20-12(16)7-24-14)25-15-17-5-9(6-18-15)21(22)23/h3-8H,1-2H3 | AQYRHSDOUYEGNZ-UHFFFAOYSA-N | CC(C)C1=NC(C2=NC(F)=CO2)=C(OC2=NC=C(C=N2)[N](=O)=O)C=C1 | C15H12FN5O4 | null | null | 2-{[2-(4-fluoro-1,3-oxazol-2-yl)-6-(propan-2-yl)pyridin-3-yl]oxy}-5-nitropyrimidine | null | null | null |
InChI=1S/C46H33NO5S/c48-29-45-46(52-39-21-19-38(20-22-39)51-40-23-25-47-26-24-40)41-27-42(49-30-32-11-15-36(16-12-32)34-7-3-1-4-8-34)43(28-44(41)53-45)50-31-33-13-17-37(18-14-33)35-9-5-2-6-10-35/h1-29H,30-31H2 | AQYVJDIKSFNSJT-UHFFFAOYSA-N | O=CC1=C(OC2=CC=C(OC3=CC=NC=C3)C=C2)C2=CC(OCC3=CC=C(C=C3)C3=CC=CC=C3)=C(OCC3=CC=C(C=C3)C3=CC=CC=C3)C=C2S1 | C46H33NO5S | O=CC1=C(OC2=CC=C(OC3=CC=NC=C3)C=C2)C2=CC(OCC3=CC=C(C=C3)C3=CC=CC=C3)=C(OCC3=CC=C(C=C3)C3=CC=CC=C3)C=C2S1 | null | 5,6-bis({[1,1'-biphenyl]-4-yl}methoxy)-3-[4-(pyridin-4-yloxy)phenoxy]-1-benzothiophene-2-carbaldehyde | null | null | null |
InChI=1S/C26H36O4/c1-23-9-8-21-20-6-5-19(28-3)14-17(20)4-7-22(21)25(23)10-11-26(23,18(15-25)16-27)24(2)29-12-13-30-24/h5-6,14,18,21-22,27H,4,7-13,15-16H2,1-3H3/t18-,21+,22+,23-,25-,26-/m0/s1 | AQYVOUOTIJANMK-BVAGTOKMSA-N | [H][C@]12CC[C@@]3(C)[C@]4(CC[C@@]3([C@H](CO)C4)C3(C)OCCO3)[C@]1([H])CCC1=CC(OC)=CC=C21 | C26H36O4 | [H]C12CCC3(C)C4(CCC3(C(CO)C4)C3(C)OCCO3)C1([H])CCC1=CC(OC)=CC=C21 | null | [(1S,2R,11S,14S,15S,16R)-7-methoxy-14-methyl-15-(2-methyl-1,3-dioxolan-2-yl)pentacyclo[13.2.2.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]nonadeca-5,7,9-trien-16-yl]methanol | null | null | null |
InChI=1S/C19H20N6O4S/c1-19(2,22-18(26)12-6-8-25-9-7-21-15(25)10-12)11-29-14-5-3-4-13-16(14)17(20)24-30(27,28)23-13/h3-10,23H,11H2,1-2H3,(H2,20,24)(H,22,26) | AQYVVMQMKACNPT-UHFFFAOYSA-N | CC(C)(COC1=CC=CC2=C1C(=NS(=O)(=O)N2)N)NC(=O)C3=CC4=NC=CN4C=C3 | C19H20N6O4S | CC(C)(COC1=CC=CC2=C1C(=NS(=O)(=O)N2)N)NC(=O)C3=CC4=NC=CN4C=C3 | N-[1-[(4-amino-2,2-dioxo-1H-2lambda6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]imidazo[1,2-a]pyridine-7-carboxamide | N-{1-[(4-amino-2,2-dioxo-1H-2λ⁶,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl}imidazo[1,2-a]pyridine-7-carboxamide | null | {"us":1} | null |
InChI=1S/C9H18O7Si/c1-14-17(15-2,16-3)6-4-5-7(8(10)11)9(12)13/h7H,4-6H2,1-3H3,(H,10,11)(H,12,13) | AQZCDFIEYCRWID-UHFFFAOYSA-N | CO[Si](CCCC(C(=O)O)C(=O)O)(OC)OC | C9H18O7Si | CO[Si](CCCC(C(=O)O)C(=O)O)(OC)OC | 2-(3-trimethoxysilylpropyl)propanedioic acid | 2-[3-(trimethoxysilyl)propyl]propanedioic acid | {"alternativeParents":["CHEMONTID:0000262","CHEMONTID:0000346","CHEMONTID:0000133","CHEMONTID:0003200","CHEMONTID:0004445","CHEMONTID:0003998","CHEMONTID:0001205","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0003140","intermediateNodes":["CHEMONTID:0003265"],"kingdom":"CHEMONTID:0000000","molecula... | null | null |
InChI=1S/C17H18Cl2N4O/c1-2-3-8-24-17(11-4-5-11)9-21-16(22-10-20)23-13-7-6-12(18)15(19)14(13)17/h2-3,6-7,11H,4-5,8-9H2,1H3,(H2,21,22,23)/b3-2-/t17-/m1/s1 | AQZCJLXFKKXKKM-BAHPRDJBSA-N | C\C=C/CO[C@]1(CN=C(NC#N)NC2=CC=C(Cl)C(Cl)=C12)C1CC1 | C17H18Cl2N4O | CC=CCOC1(CN=C(NC#N)NC2=CC=C(Cl)C(Cl)=C12)C1CC1 | null | {[(5R)-5-[(2Z)-but-2-en-1-yloxy]-6,7-dichloro-5-cyclopropyl-4,5-dihydro-1H-1,3-benzodiazepin-2-yl]amino}formonitrile | null | null | null |
InChI=1S/C16H36N.5Cl.Sb/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;;;;;;/h5-16H2,1-4H3;;;;;;/q+1;5*-1;+4 | AQZKQSPFZPZISA-UHFFFAOYSA-N | [Cl-][Sb+4]([Cl-])([Cl-])([Cl-])[Cl-].CCCC[N+](CCCC)(CCCC)CCCC | C16H36Cl5NSb | null | null | null | null | null | null |
InChI=1S/C14H8ClF3N4O/c15-8-6-19-14(20-7-8)23-12-9(16)2-1-3-11(12)22-5-4-10(21-22)13(17)18/h1-7,13H | AQZKULOMADJEIV-UHFFFAOYSA-N | FC(F)C1=NN(C=C1)C1=C(OC2=NC=C(Cl)C=N2)C(F)=CC=C1 | C14H8ClF3N4O | null | null | 5-chloro-2-{2-[3-(difluoromethyl)-1H-pyrazol-1-yl]-6-fluorophenoxy}pyrimidine | null | null | null |
InChI=1S/C19H18N2O4/c1-23-16-9-7-14(8-10-16)19(22)20-12-18-11-15(21-25-18)13-24-17-5-3-2-4-6-17/h2-11H,12-13H2,1H3,(H,20,22) | AQZMGSDJGDNERK-UHFFFAOYSA-N | COC1=CC=C(C=C1)C(=O)NCC2=CC(=NO2)COC3=CC=CC=C3 | C19H18N2O4 | COC1=CC=C(C=C1)C(=O)NCC2=CC(=NO2)COC3=CC=CC=C3 | 4-methoxy-N-[[3-(phenoxymethyl)-1,2-oxazol-5-yl]methyl]benzamide | 4-methoxy-N-{[3-(phenoxymethyl)-1,2-oxazol-5-yl]methyl}benzamide | null | {"jp":1,"ep":1,"us":1} | null |
InChI=1S/C24H20BrClF3N5O2S/c1-12-8-19(30-13(2)22(12)36-4)14-9-17(25)21(10-18(14)26)37-11-15-16(24(27,28)29)6-5-7-20(15)34-23(35)33(3)31-32-34/h5-10H,11H2,1-4H3 | AQZOTUPCJXAFRH-UHFFFAOYSA-N | COC1=C(C)C=C(N=C1C)C1=CC(Br)=C(SCC2=C(C=CC=C2C(F)(F)F)N2N=NN(C)C2=O)C=C1Cl | C24H20BrClF3N5O2S | null | null | 1-[2-({[2-bromo-5-chloro-4-(5-methoxy-4,6-dimethylpyridin-2-yl)phenyl]sulfanyl}methyl)-3-(trifluoromethyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C18H21BrN2O2S/c1-13-3-5-16(6-4-13)24(22,23)21-11-8-15(9-12-21)18-17(19)14(2)7-10-20-18/h3-7,10,15H,8-9,11-12H2,1-2H3 | AQZOWGGIXXWMKF-UHFFFAOYSA-N | CC1=CC=C(C=C1)[S](=O)(=O)N1CCC(CC1)C1=C(Br)C(C)=CC=N1 | C18H21BrN2O2S | null | null | 3-bromo-4-methyl-2-[1-(4-methylbenzenesulfonyl)piperidin-4-yl]pyridine | null | null | null |
InChI=1S/C17H16F6N2O/c1-3-6-26-14-9-24-8-13(18)15(14)25-11-4-5-12(10(2)7-11)16(19,20)17(21,22)23/h4-5,7-9H,3,6H2,1-2H3,(H,24,25) | AQZSTHLZIGJBDJ-UHFFFAOYSA-N | CCCOC1=CN=CC(F)=C1NC1=CC(C)=C(C=C1)C(F)(F)C(F)(F)F | C17H16F6N2O | null | null | 3-fluoro-N-[3-methyl-4-(1,1,2,2,2-pentafluoroethyl)phenyl]-5-propoxypyridin-4-amine | null | null | null |
InChI=1S/C19H14Cl2F3N3O5/c1-31-18-16(27(29)30)5-11(8-26-18)13(7-25)12(6-17(28)32-9-19(22,23)24)10-2-3-14(20)15(21)4-10/h2-5,8,12-13H,6,9H2,1H3/t12-,13-/m1/s1 | AQZVEVGNONNMPM-CHWSQXEVSA-N | COC1=NC=C(C=C1[N](=O)=O)[C@@H](C#N)[C@H](CC(=O)OCC(F)(F)F)C1=CC(Cl)=C(Cl)C=C1 | C19H14Cl2F3N3O5 | null | null | 2,2,2-trifluoroethyl (3S,4S)-4-cyano-3-(3,4-dichlorophenyl)-4-(6-methoxy-5-nitropyridin-3-yl)butanoate | null | null | null |
InChI=1S/C15H15Si.C10H15.2Cl.Zr/c1-16(2)11-12-7-3-4-8-13(12)14-9-5-6-10-15(14)16;1-6-7(2)9(4)10(5)8(6)3;;;/h3-11H,1-2H3;1-5H3;;;/q4*-1;+4 | AQZWJIJTWNEBAK-UHFFFAOYSA-N | C1=CC=C[C-]23[Si]([CH]4=[C]56[C]7(C=CC=C5)=[C]12[Zr+4]34671234([C]5(C)=[C]1(C)[C]2(=[C]3(C)[C-]45C)C)([Cl-])[Cl-])(C)C |c:0,2,9,11,(2.27,2.65,;.73,2.68,;,4.03,;.79,5.35,;2.61,5.79,;4.18,8.31,;5.29,5.29,;7.25,2.69,;5.73,2.66,;4.98,1.31,;5.78,,;7.32,.03,;8.05,1.38,;3.52,3.92,;7,8.35,;9.47,11.06,;9.73,12.01,;8.07,11.87,;8... | C25H30Cl2SiZr | C1=CC=C[C-]23[Si]([CH]4=[C]56[C]7(C=CC=C5)=[C]12[Zr+4]34671234([C]5(C)=[C]1(C)[C]2(=[C]3(C)[C-]45C)C)([Cl-])[Cl-])(C)C | null | null | null | null | null |
InChI=1S/C19H16BrClN6O2S/c1-10-7-14(17-11(2)23-18(21)30-17)22-8-16(10)29-9-12-13(20)5-4-6-15(12)27-19(28)26(3)24-25-27/h4-8H,9H2,1-3H3 | AQZYGXTZSIBUEB-UHFFFAOYSA-N | CN1N=NN(C1=O)C1=C(COC2=CN=C(C=C2C)C2=C(C)N=C(Cl)S2)C(Br)=CC=C1 | C19H16BrClN6O2S | null | null | 1-[3-bromo-2-({[6-(2-chloro-4-methyl-1,3-thiazol-5-yl)-4-methylpyridin-3-yl]oxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C19H19N7O2.ClH/c1-27-17-6-13(28-14-4-5-21-10-14)2-3-15(17)16-7-18(26-25-16)24-19-11-22-12(8-20)9-23-19;/h2-3,6-7,9,11,14,21H,4-5,10H2,1H3,(H2,23,24,25,26);1H/t14-;/m0./s1 | AQZYJRZRRLJZBU-UQKRIMTDSA-N | Cl.COC1=C(C=CC(O[C@H]2CCNC2)=C1)C1=CC(NC2=NC=C(N=C2)C#N)=NN1 | C19H20ClN7O2 | COC1=C(C=CC(=C1)OC2CCNC2)C3=CC(=NN3)NC4=NC=C(N=C4)C#N.Cl | 5-[[5-[2-methoxy-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile;hydrochloride | 5-[(5-{2-methoxy-4-[(3S)-pyrrolidin-3-yloxy]phenyl}-1H-pyrazol-3-yl)amino]pyrazine-2-carbonitrile hydrochloride | null | null | null |
InChI=1S/C22H25N3O4/c1-4-28-25-21(22(26)23-2)18-8-6-5-7-16(18)14-29-24-20-12-10-15-9-11-17(27-3)13-19(15)20/h5-9,11,13H,4,10,12,14H2,1-3H3,(H,23,26)/b24-20-,25-21+ | ARAAULRBDILXCY-FXYBLIFYSA-N | CCO\N=C(\C(=O)NC)C1=C(CO\N=C2\CCC3=CC=C(OC)C=C23)C=CC=C1 | C22H25N3O4 | null | null | (2E)-2-(ethoxyimino)-2-{2-[({[(1Z)-6-methoxy-2,3-dihydro-1H-inden-1-ylidene]amino}oxy)methyl]phenyl}-N-methylacetamide | null | null | null |
InChI=1S/C20H17ClF2O2S/c1-10-4-11(2)14(20-17(24)8-25-9-18(20)26-3)7-13(10)19-15(22)5-12(21)6-16(19)23/h4-7H,8-9H2,1-3H3 | ARABXLAWXIJAGW-UHFFFAOYSA-N | CSC1=C(C(=O)COC1)C1=CC(=C(C)C=C1C)C1=C(F)C=C(Cl)C=C1F | C20H17ClF2O2S | null | null | 4-{4'-chloro-2',6'-difluoro-4,6-dimethyl-[1,1'-biphenyl]-3-yl}-5-(methylsulfanyl)-3,6-dihydro-2H-pyran-3-one | null | null | null |
InChI=1S/C20H23FN8O2S/c1-5-15(16-10-22-11-18(21)23-16)24-25-19(31-6-2)32-12-14-13(3)8-7-9-17(14)29-20(30)28(4)26-27-29/h7-11H,5-6,12H2,1-4H3 | ARADZRXSXCVYQP-UHFFFAOYSA-N | CCOC(SCC1=C(C=CC=C1C)N1N=NN(C)C1=O)=NN=C(CC)C1=NC(F)=CN=C1 | C20H23FN8O2S | null | null | 1-[2-({[ethoxy({2-[1-(6-fluoropyrazin-2-yl)propylidene]hydrazin-1-ylidene})methyl]sulfanyl}methyl)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C38H50N6.Cl.Fe/c1-9-13-17-27-23(5)35-39-31(27)21-32-28(18-14-10-2)24(6)37(40-32)44-38-26(8)30(20-16-12-4)34(42-38)22-33-29(19-15-11-3)25(7)36(41-33)43-35;;/h21-22H,9-20H2,1-8H3;;/q-2;-1;+3 | ARAIBFCBEPYFBL-UHFFFAOYSA-N | CCCCC1=C(C)C2=NC3=[N]4C(=CC5=C(CCCC)C(C)=C6N=C7C(C)=C(CCCC)C8=[N]7[Fe+3]4([Cl-])([N-]2C1=C8)[N-]56)C(CCCC)=C3C |c:4,11,13,31,50,t:7,9,20,22,25,40,(18.07,2.48,;16.74,1.71,;15.41,2.48,;14.07,1.71,;12.74,2.48,;11.84,1.52,;12.16,.01,;10.51,2.06,;9.07,1.21,;7.63,2.06,;7.63,3.74,;5.94,3.74,;5.1,5.19,;5.94,6.63,;5.4,7.9,;4.06... | C38H50ClFeN6 | null | null | null | null | null | null |
InChI=1S/C22H18N3.2C22H16N3.Ir/c1-13(2)15-9-11-16-20(12-15)25-19-7-5-4-6-18(19)24-22(25)17-10-8-14(3)23-21(16)17;2*1-16-6-5-7-17(2)22(16)25-15-24(20-8-3-4-9-21(20)25)19-12-10-18(14-23)11-13-19;/h4-9,11-13H,1-3H3;2*3-12H,1-2H3;/q-1;2*-3;+7 | ARALVCSLARCPFC-UHFFFAOYSA-N | C12=CC=C(C=C1N1C3=CC=CC=C3[N]3=C1C1=C2N=C(C=[C-]1[Ir+7]31=23=[C--]4N(C5=CC=CC=C5N4C4=C(C)C=CC=C4C)C4=CC=C(C=[C-]14)C#N)C)C(C)C.C1(N4[C--]=2N(C2=CC=CC=C42)C2=CC=C(C=[C-]32)C#N)=C(C)C=CC=C1C | C66H50IrN9 | null | null | 5',5''-dicyano-10',10''-bis(2,6-dimethylphenyl)-17-methyl-11-(propan-2-yl)-1λ⁵-spiro[1λ⁵,8,16-triaza-22-iridahexacyclo[17.2.1.0²,⁷.0⁸,²¹.0⁹,¹⁴.0¹⁵,²⁰]docosane-22,8':10,8''-bis([1,10]diaza-[8]iridatetracyclo[7.7.0.0²,⁷.0¹¹,¹⁶]hexadecane)]-1(21),2,2',2'',4,4',4'',6,6',6'',9,9'(22),9''(22),11,11',11'',13,13',13'',15(20),1... | null | null | null |
InChI=1S/C20H17F2IN8O5/c1-3-11-9-12(29-18(23)24-19(25-29)31(33)34)7-8-15(11)35-10-13-14(30-20(32)28(2)26-27-30)5-4-6-16(13)36-17(21)22/h4-9,17H,3,10H2,1-2H3 | ARALYJWGSJONQS-UHFFFAOYSA-N | CCC1=C(OCC2=C(C=CC=C2OC(F)F)N2N=NN(C)C2=O)C=CC(=C1)N1N=C(N=C1I)[N](=O)=O | C20H17F2IN8O5 | null | null | 1-[3-(difluoromethoxy)-2-{[2-ethyl-4-(5-iodo-3-nitro-1H-1,2,4-triazol-1-yl)phenoxy]methyl}phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C19H18F4N4OS/c1-10-7-27(8-11(10)2)13-5-14(20)15(24-6-13)4-12(3)26-18(28)16-17(19(21,22)23)25-9-29-16/h5-9,12H,4H2,1-3H3,(H,26,28) | ARAPGBZITRYUJD-UHFFFAOYSA-N | CC(CC1=NC=C(C=C1F)N1C=C(C)C(C)=C1)NC(=O)C1=C(N=CS1)C(F)(F)F | C19H18F4N4OS | null | null | N-{1-[5-(3,4-dimethyl-1H-pyrrol-1-yl)-3-fluoropyridin-2-yl]propan-2-yl}-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide | null | null | null |
InChI=1S/C63H71BN4/c1-60(2,3)45-23-29-49(30-24-45)67-54-33-27-47(62(7,8)9)39-52(54)64-53-40-48(63(10,11)12)28-34-55(53)68(50-31-25-46(26-32-50)61(4,5)6)57-42-51(41-56(67)58(57)64)65-35-37-66(38-36-65)59(43-19-15-13-16-20-43)44-21-17-14-18-22-44/h13-34,39-42,59H,35-38H2,1-12H3 | ARASTTOAMXEJQP-UHFFFAOYSA-N | CC(C)(C)C1=CC=C(C=C1)N1C2=CC=C(C=C2B2C3=CC(=CC=C3N(C3=CC=C(C=C3)C(C)(C)C)C3=C2C1=CC(=C3)N1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1)C(C)(C)C)C(C)(C)C | C63H71BN4 | null | null | 4,18-di-tert-butyl-8,14-bis(4-tert-butylphenyl)-11-[4-(diphenylmethyl)piperazin-1-yl]-8,14-diaza-1-borapentacyclo[11.7.1.0²,⁷.0⁹,²¹.0¹⁵,²⁰]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene | null | null | null |
InChI=1S/C18H15N5O4/c1-3-8-26-15-11-21-22(12-15)16-7-5-6-13(4-2)17(16)27-18-19-9-14(10-20-18)23(24)25/h1,5-7,9-12H,4,8H2,2H3 | ARATWFHZMKTXJE-UHFFFAOYSA-N | CCC1=CC=CC(N2C=C(OCC#C)C=N2)=C1OC1=NC=C(C=N1)[N](=O)=O | C18H15N5O4 | null | null | 2-{2-ethyl-6-[4-(prop-2-yn-1-yloxy)-1H-pyrazol-1-yl]phenoxy}-5-nitropyrimidine | null | null | null |
InChI=1S/C17H13FN2O4S/c1-19-16(23)12-8-24-15(14(22)13(12)21)17-20-7-11(25-17)6-9-2-4-10(18)5-3-9/h2-5,7-8,22H,6H2,1H3,(H,19,23) | ARAZEWVHBXSNQL-UHFFFAOYSA-N | CNC(=O)C1=COC(C2=NC=C(CC3=CC=C(F)C=C3)S2)=C(O)C1=O | C17H13FN2O4S | null | null | 6-{5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl}-5-hydroxy-N-methyl-4-oxo-4H-pyran-3-carboxamide | null | null | null |
InChI=1S/C8H9NO3S/c1-4(8(11)12)7(10)6-3-13-5(2)9-6/h3-4H,1-2H3,(H,11,12) | ARBCOHWWFYXWFD-UHFFFAOYSA-N | CC(C(O)=O)C(=O)C1=CSC(C)=N1 | C8H9NO3S | null | null | 2-methyl-3-(2-methyl-1,3-thiazol-4-yl)-3-oxopropanoic acid | null | null | null |
InChI=1S/C16H15ClN2SSe/c17-14-9-5-4-8-13(14)15-19(10-11-21-15)16(20)18-12-6-2-1-3-7-12/h1-9,15H,10-11H2,(H,18,20) | ARBDARPJYGHEPM-UHFFFAOYSA-N | ClC1=C(C=CC=C1)C1[Se]CCN1C(=S)NC1=CC=CC=C1 | C16H15ClN2SSe | null | null | 2-(2-chlorophenyl)-N-phenyl-1,3-selenazolidine-3-carbothioamide | null | null | null |
InChI=1S/C17H29BrO/c1-16(2)12-9-13(17(3,18)15(16)10-12)11-19-14-7-5-4-6-8-14/h12-15H,4-11H2,1-3H3 | ARBIDIMJRBNPJV-UHFFFAOYSA-N | CC1(C)C2CC1C(C)(Br)C(COC1CCCCC1)C2 | C17H29BrO | CC1(C)C2CC1C(C)(Br)C(COC1CCCCC1)C2 | null | 2-bromo-3-[(cyclohexyloxy)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptane | null | null | null |
InChI=1S/C25H22ClFN2O/c1-18(2)17-30-29-25(15-21-4-3-13-28-16-21)23-12-9-20(14-24(23)27)6-5-19-7-10-22(26)11-8-19/h3-4,7-14,16,18H,15,17H2,1-2H3 | ARBIMEGBSZOBPH-UHFFFAOYSA-N | CC(C)CON=C(CC1=CN=CC=C1)C1=C(F)C=C(C=C1)C#CC1=CC=C(Cl)C=C1 | C25H22ClFN2O | null | null | (1-{4-[2-(4-chlorophenyl)ethynyl]-2-fluorophenyl}-2-(pyridin-3-yl)ethylidene)(2-methylpropoxy)amine | null | null | null |
InChI=1S/C31H27N5O7/c32-31-34(16-20-6-13-28-29(14-20)43-19-42-28)26-12-7-21(30(38)33-22-4-2-1-3-5-22)15-27(26)35(31)17-24(37)18-41-25-10-8-23(9-11-25)36(39)40/h1-15,24,32,37H,16-19H2,(H,33,38) | ARBJSGDPPVUQQP-UHFFFAOYSA-N | OC(COC1=CC=C(C=C1)[N](=O)=O)CN1C(=N)N(CC2=CC=C3OCOC3=C2)C2=CC=C(C=C12)C(=O)NC1=CC=CC=C1 | C31H27N5O7 | null | null | 1-[(2H-1,3-benzodioxol-5-yl)methyl]-3-[2-hydroxy-3-(4-nitrophenoxy)propyl]-2-imino-N-phenyl-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide | null | null | null |
InChI=1S/C21H36O2/c1-4-13-5-6-16-19-17(8-10-20(13,16)2)21(3)9-7-15(22)11-14(21)12-18(19)23/h13-19,22-23H,4-12H2,1-3H3/t13-,14+,15-,16-,17-,18+,19-,20+,21-/m0/s1 | ARBKDYXKDXDAFG-IMTKOTMASA-N | [H][C@@]12CC[C@H](CC)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@H](O)C[C@@]2([H])C[C@@H](O)CC[C@]12C | C21H36O2 | [H]C12CCC(CC)C1(C)CCC1([H])C2([H])C(O)CC2([H])CC(O)CCC12C | null | (1S,3aS,3bS,4R,5aR,7S,9aS,9bS,11aR)-1-ethyl-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthrene-4,7-diol | null | null | null |
InChI=1S/C22H26N4O3/c27-22-10-4-18-16-17(3-9-21(18)23-22)2-1-11-24-12-14-25(15-13-24)19-5-7-20(8-6-19)26(28)29/h3,5-9,16H,1-2,4,10-15H2,(H,23,27) | ARBKRKYRWGJFRT-UHFFFAOYSA-N | C1CC(=O)NC2=C1C=C(C=C2)CCCN3CCN(CC3)C4=CC=C(C=C4)[N+](=O)[O-] | C22H26N4O3 | C1CC(=O)NC2=C1C=C(C=C2)CCCN3CCN(CC3)C4=CC=C(C=C4)[N+](=O)[O-] | 6-[3-[4-(4-nitrophenyl)piperazin-1-yl]propyl]-3,4-dihydro-1H-quinolin-2-one | 6-{3-[4-(4-nitrophenyl)piperazin-1-yl]propyl}-1,2,3,4-tetrahydroquinolin-2-one | {"alternativeParents":["CHEMONTID:0003359","CHEMONTID:0001716","CHEMONTID:0001715","CHEMONTID:0000036","CHEMONTID:0000284","CHEMONTID:0003901","CHEMONTID:0004612","CHEMONTID:0003899","CHEMONTID:0003357","CHEMONTID:0002239","CHEMONTID:0000160","CHEMONTID:0001663","CHEMONTID:0000347","CHEMONTID:0003633","CHEMONTID:000413... | {"ca":1,"us":4} | null |
InChI=1S/C12H15NS/c1-9(2)7-13-8-10-5-3-4-6-11(10)12(13)14/h3-6,9H,7-8H2,1-2H3 | ARBPADDOTXXQFE-UHFFFAOYSA-N | CC(C)CN1CC2=CC=CC=C2C1=S | C12H15NS | CC(C)CN1CC2=CC=CC=C2C1=S | 2-(2-methylpropyl)-3H-isoindole-1-thione | 2-(2-methylpropyl)-2,3-dihydro-1H-isoindole-1-thione | null | null | null |
InChI=1S/C22H17Cl3N4O3S/c1-4-12-6-5-7-18(29-22(30)28(2)26-27-29)14(12)10-32-19-9-15(23)13(8-16(19)24)20-17(25)11-33-21(20)31-3/h4-9,11H,1,10H2,2-3H3 | ARBSXSFZKXFRRQ-UHFFFAOYSA-N | COC1=C(C(Cl)=CS1)C1=CC(Cl)=C(OCC2=C(C=CC=C2C=C)N2N=NN(C)C2=O)C=C1Cl | C22H17Cl3N4O3S | null | null | 1-(2-{[2,5-dichloro-4-(4-chloro-2-methoxythiophen-3-yl)phenoxy]methyl}-3-ethenylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C17H18N2O3/c20-17(18-21)14-8-6-13(7-9-14)12-19-10-3-11-22-16-5-2-1-4-15(16)19/h1-2,4-9,21H,3,10-12H2,(H,18,20) | ARBVUEKETAJPHZ-UHFFFAOYSA-N | C1CN(C2=CC=CC=C2OC1)CC3=CC=C(C=C3)C(=O)NO | C17H18N2O3 | O=C(NO)c1ccc(CN2CCCOc3ccccc32)cc1 | 4-(3,4-dihydro-2H-1,5-benzoxazepin-5-ylmethyl)-N-hydroxybenzamide | N-hydroxy-4-[(2,3,4,5-tetrahydro-1,5-benzoxazepin-5-yl)methyl]benzamide | null | null | null |
InChI=1S/C36H45ClFN7O4/c1-7-39-33(47)29(21-11-10-12-21)44-34(48)36(4,20-49-6)22-15-16-25-26(19-22)42-31(41-25)30(43-32(46)27-17-18-40-45(27)5)28(35(2,3)38)23-13-8-9-14-24(23)37/h8-9,13-19,21,28-30H,7,10-12,20H2,1-6H3,(H,39,47)(H,41,42)(H,43,46)(H,44,48)/t28-,29+,30-,36-/m0/s1 | ARBWNVPSXZUHMX-IMKYSHHDSA-N | CCNC(=O)[C@H](NC(=O)[C@@](C)(COC)C1=CC=C2N=C(NC2=C1)[C@@H](NC(=O)C1=CC=NN1C)[C@H](C1=C(Cl)C=CC=C1)C(C)(C)F)C1CCC1 | C36H45ClFN7O4 | null | null | N-[(1S,2S)-2-(2-chlorophenyl)-1-{6-[(1R)-1-{[(R)-cyclobutyl(ethylcarbamoyl)methyl]carbamoyl}-2-methoxy-1-methylethyl]-1H-1,3-benzodiazol-2-yl}-3-fluoro-3-methylbutyl]-1-methyl-1H-pyrazole-5-carboxamide | null | null | null |
InChI=1S/C19H16F3IN8O2/c1-9-18(24-7-12(25-9)15-14(16(20)21)17(22)29(2)26-15)33-8-10-11(23)5-4-6-13(10)31-19(32)30(3)27-28-31/h4-7,16H,8H2,1-3H3 | ARBXZGWGWFVDTG-UHFFFAOYSA-N | CN1N=NN(C1=O)C1=C(COC2=C(C)N=C(C=N2)C2=NN(C)C(F)=C2C(F)F)C(I)=CC=C1 | C19H16F3IN8O2 | null | null | 1-{2-[({5-[4-(difluoromethyl)-5-fluoro-1-methyl-1H-pyrazol-3-yl]-3-methylpyrazin-2-yl}oxy)methyl]-3-iodophenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
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