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/C12H16O3/c1-5(13)14-9-4-7-10-6-2-3-8(10)15-12(7)11(6)9/h6-12H,2-4H2,1H3 | ALPYMZPKTRDSQT-UHFFFAOYSA-N | CC(=O)OC1CC2C3OC4CCC(C24)C13 | C12H16O3 | CC(=O)OC1CC2C3OC4CCC(C24)C13 | null | 3-oxatetracyclo[5.4.0.0²,⁹.0⁴,⁸]undecan-11-yl acetate | null | null | null |
InChI=1S/C19H26N6O2/c1-5-7-14-23-16-17(15-13(22-18(16)20)8-6-9-21-15)25(14)10-19(3,4)11-27-24-12(2)26/h6,8-9H,5,7,10-11H2,1-4H3,(H2,20,22)(H,24,26) | ALPZHUKAUNPSHE-UHFFFAOYSA-N | CCCC1=NC2=C(N1CC(C)(C)CONC(C)=O)C1=NC=CC=C1N=C2N | C19H26N6O2 | null | null | N-(3-{4-amino-2-propyl-1H-imidazo[4,5-c]1,5-naphthyridin-1-yl}-2,2-dimethylpropoxy)acetamide | null | null | null |
InChI=1S/C12H17NO3S/c1-17(14,15)12-8-9(5-6-10(12)13)11-4-2-3-7-16-11/h5-6,8,11H,2-4,7,13H2,1H3/t11-/m0/s1 | ALPZIDIHKWXNGC-NSHDSACASA-N | CS(=O)(=O)C1=C(C=CC(=C1)[C@@H]2CCCCO2)N | C12H17NO3S | CS(=O)(=O)C1=C(C=CC(=C1)C2CCCCO2)N | 2-methylsulfonyl-4-[(2S)-oxan-2-yl]aniline | 2-methanesulfonyl-4-[(2S)-oxan-2-yl]aniline | null | null | null |
InChI=1S/C9H8BrF6N3OS2/c1-17-6(21)8(10,22-3-2-7(11,12)13)4-18-5(20-19-4)9(14,15)16/h2-3H2,1H3,(H,17,21) | ALQDTEIOPMNBHI-UHFFFAOYSA-N | CNC(=S)C(Br)(SCCC(F)(F)F)C1=NOC(=N1)C(F)(F)F | C9H8BrF6N3OS2 | null | null | 2-bromo-N-methyl-2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-[(3,3,3-trifluoropropyl)sulfanyl]ethanethioamide | null | null | null |
InChI=1S/C27H24F5N5O3/c1-26(2,3)40-33-24(16-8-11-18(12-9-16)27(30,31)32)17-10-13-23(21(29)14-17)39-15-19-20(28)6-5-7-22(19)37-25(38)36(4)34-35-37/h5-14H,15H2,1-4H3 | ALQFMYSFUHEQTM-UHFFFAOYSA-N | CN1N=NN(C1=O)C1=C(COC2=C(F)C=C(C=C2)C(=NOC(C)(C)C)C2=CC=C(C=C2)C(F)(F)F)C(F)=CC=C1 | C27H24F5N5O3 | null | null | 1-{2-[(4-{[(tert-butoxy)imino][4-(trifluoromethyl)phenyl]methyl}-2-fluorophenoxy)methyl]-3-fluorophenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C23H29N3O5/c1-12(2)21-24-10-16(20(29)17-18(27)14-5-6-15(9-14)19(17)28)22(30)26(21)8-7-23(4)25-13(3)11-31-23/h5-6,10,12-15,25,27H,7-9,11H2,1-4H3 | ALQGGLOMQLNKIX-UHFFFAOYSA-N | CC(C)C1=NC=C(C(=O)C2=C(O)C3CC(C=C3)C2=O)C(=O)N1CCC1(C)NC(C)CO1 | C23H29N3O5 | null | null | 3-[2-(2,4-dimethyl-1,3-oxazolidin-2-yl)ethyl]-5-{2-hydroxy-4-oxobicyclo[3.2.1]octa-2,6-diene-3-carbonyl}-2-(propan-2-yl)-3,4-dihydropyrimidin-4-one | null | null | null |
InChI=1S/C31H23NO2S/c33-28-22-13-5-4-10-21(22)16-30(28)27(20-8-2-1-3-9-20)25-17-35-18-32(25)31(30)24-15-7-12-19-11-6-14-23(26(19)24)29(31)34/h1-15,25,27H,16-18H2 | ALQILMTYQSVTSS-UHFFFAOYSA-N | O=C1C2=CC=CC=C2CC11C(C2CSCN2C11C(=O)C2=CC=CC3=C2C1=CC=C3)C1=CC=CC=C1 | C31H23NO2S | null | null | 7'-phenyl-1',1'',3',3'',7',7'a-hexahydro-2H-dispiro[acenaphthylene-1,5'-pyrrolo[1,2-c][1,3]thiazole-6',2''-indene]-2,3''-dione | null | null | null |
InChI=1S/C17H12F3N3O3S/c1-27(25,26)14-3-2-7-21-16(14)23-8-6-11(9-15(23)24)13-5-4-12(10-22-13)17(18,19)20/h2-10H,1H3 | ALQIVVJUNXEMDR-UHFFFAOYSA-N | C[S](=O)(=O)C1=C(N=CC=C1)N1C=CC(=CC1=O)C1=CC=C(C=N1)C(F)(F)F | C17H12F3N3O3S | CS(=O)(=O)C1=C(N=CC=C1)N1C=CC(=CC1=O)C1=CC=C(C=N1)C(F)(F)F | null | 1'-(3-methanesulfonylpyridin-2-yl)-5-(trifluoromethyl)-1',2'-dihydro-[2,4'-bipyridin]-2'-one | null | null | null |
InChI=1S/C50H30N2S/c1-3-15-33-29-46-40(27-31(33)13-1)36-18-6-5-17-35(36)37-19-7-10-22-42(37)51(46)44-25-26-45(50-49(44)39-21-9-12-24-48(39)53-50)52-43-23-11-8-20-38(43)41-28-32-14-2-4-16-34(32)30-47(41)52/h1-30H | ALQJFBHVECOKCE-UHFFFAOYSA-N | S1C2=CC=CC=C2C2=C(C=CC(N3C4=CC=CC=C4C4=CC5=CC=CC=C5C=C34)=C12)N1C2=CC=CC=C2C2=CC=CC=C2C2=CC3=CC=CC=C3C=C12 | C50H30N2S | null | null | 14-(6-{5H-benzo[b]carbazol-5-yl}-8-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-3-yl)-14-azapentacyclo[13.8.0.0²,⁷.0⁸,¹³.0¹⁷,²²]tricosa-1(23),2,4,6,8,10,12,15,17,19,21-undecaene | null | null | null |
InChI=1S/C18H17BrF2N2O3S/c1-4-23-17(25)14(15(24)16(19)22-23)13-10-5-8(2)9(3)6-11(10)26-7-12(13)27-18(20)21/h5-6,18,24H,4,7H2,1-3H3 | ALQVGSRUMOVLED-UHFFFAOYSA-N | CCN1N=C(Br)C(O)=C(C1=O)C1=C(COC2=CC(C)=C(C)C=C12)SC(F)F | C18H17BrF2N2O3S | null | null | 6-bromo-4-{3-[(difluoromethyl)sulfanyl]-6,7-dimethyl-2H-chromen-4-yl}-2-ethyl-5-hydroxy-2,3-dihydropyridazin-3-one | null | null | null |
InChI=1S/C30H22BrN3O4.C2HF3O2/c31-22-7-8-23-24(15-22)27(21-4-2-1-3-5-21)28(29(35)33-16-19-10-12-32-13-11-19)34(30(23)36)17-20-6-9-25-26(14-20)38-18-37-25;3-2(4,5)1(6)7/h1-15H,16-18H2,(H,33,35);(H,6,7) | ALQZXVLMEZMXDK-UHFFFAOYSA-N | OC(=O)C(F)(F)F.BrC1=CC=C2C(=O)N(CC3=CC=C4OCOC4=C3)C(C(=O)NCC3=CC=NC=C3)=C(C3=CC=CC=C3)C2=C1 | C32H23BrF3N3O6 | C1OC2=C(O1)C=C(C=C2)CN3C(=C(C4=C(C3=O)C=CC(=C4)Br)C5=CC=CC=C5)C(=O)NCC6=CC=NC=C6.C(=O)(C(F)(F)F)O | 2-(1,3-benzodioxol-5-ylmethyl)-6-bromo-1-oxo-4-phenyl-N-(pyridin-4-ylmethyl)isoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid | 2-[(2H-1,3-benzodioxol-5-yl)methyl]-6-bromo-1-oxo-4-phenyl-N-[(pyridin-4-yl)methyl]-1,2-dihydroisoquinoline-3-carboxamide; trifluoroacetic acid | {"alternativeParents":["CHEMONTID:0002054","CHEMONTID:0001322","CHEMONTID:0000296","CHEMONTID:0004817","CHEMONTID:0001160","CHEMONTID:0001029","CHEMONTID:0002279","CHEMONTID:0003000","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0000160","CHEMONTID:0001137","CHEMONTID:0004139","CHEMONTID:0001656","CHEMONTID:000120... | {"ep":1,"us":2} | null |
InChI=1S/C22H21F2N5O3/c1-2-3-5-15-8-10-16(11-9-15)29-13-12-20(27-29)31-14-18-17(21(30)26-28-25)6-4-7-19(18)32-22(23)24/h4,6-13,22H,2-3,5,14H2,1H3 | ALRDDUWBEUMMKZ-UHFFFAOYSA-N | CCCCC1=CC=C(C=C1)N1C=CC(OCC2=C(C=CC=C2OC(F)F)C(=O)N=[N+]=[N-])=N1 | C22H21F2N5O3 | null | null | 2-({[1-(4-butylphenyl)-1H-pyrazol-3-yl]oxy}methyl)-3-(difluoromethoxy)benzoyl azide | null | null | null |
InChI=1S/C22H14F4N4O/c23-15-12-18(30-9-3-4-10-30)16(24)11-14(15)13-5-1-2-6-17(13)29-22(31)20-19(21(25)26)27-7-8-28-20/h1-12,21H,(H,29,31) | ALRHEZIPOIOIPA-UHFFFAOYSA-N | FC(F)C1=NC=CN=C1C(=O)NC1=C(C=CC=C1)C1=C(F)C=C(N2C=CC=C2)C(F)=C1 | C22H14F4N4O | null | null | N-[2',5'-difluoro-4'-(1H-pyrrol-1-yl)-[1,1'-biphenyl]-2-yl]-3-(difluoromethyl)pyrazine-2-carboxamide | null | null | null |
InChI=1S/C30H29F7N2O3/c31-15-18-42-27(40)38-26-11-1-20(2-12-26)19-39-16-13-23(14-17-39)28(41,21-3-7-24(8-4-21)29(32,33)34)22-5-9-25(10-6-22)30(35,36)37/h1-12,23,41H,13-19H2,(H,38,40) | ALRHFFDBMSVIFX-UHFFFAOYSA-N | OC(C1CCN(CC2=CC=C(NC(=O)OCCF)C=C2)CC1)(C1=CC=C(C=C1)C(F)(F)F)C1=CC=C(C=C1)C(F)(F)F | C30H29F7N2O3 | null | null | 2-fluoroethyl N-{4-[(4-{hydroxybis[4-(trifluoromethyl)phenyl]methyl}piperidin-1-yl)methyl]phenyl}carbamate | null | null | null |
InChI=1S/C17H19ClN2O3/c1-3-4-5-22-15-8-13-14(9-16(15)23-7-6-21-2)20-11-12(10-19)17(13)18/h8-9,11H,3-7H2,1-2H3 | ALRHTUFHJRYUTP-UHFFFAOYSA-N | CCCCOC1=C(C=C2C(=C1)C(=C(C=N2)C#N)Cl)OCCOC | C17H19ClN2O3 | CCCCOC1=C(C=C2C(=C1)C(=C(C=N2)C#N)Cl)OCCOC | 6-butoxy-4-chloro-7-(2-methoxyethoxy)quinoline-3-carbonitrile | 6-butoxy-4-chloro-7-(2-methoxyethoxy)quinoline-3-carbonitrile | {"alternativeParents":["CHEMONTID:0002341","CHEMONTID:0000128","CHEMONTID:0000089","CHEMONTID:0001030","CHEMONTID:0004144","CHEMONTID:0000362","CHEMONTID:0001167","CHEMONTID:0004139","CHEMONTID:0001516","CHEMONTID:0004150"],"directParent":"CHEMONTID:0004008","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul... | {"ca":1,"ep":1,"in":1,"jp":1,"no":1,"us":2,"wo":1} | null |
InChI=1S/C7H7F3N2/c1-11-6-3-2-5(4-12-6)7(8,9)10/h2-4H,1H3,(H,11,12) | ALRNMRIFTCZDDH-UHFFFAOYSA-N | CNC1=NC=C(C=C1)C(F)(F)F | C7H7F3N2 | CNC1=NC=C(C=C1)C(F)(F)F | N-methyl-5-(trifluoromethyl)pyridin-2-amine | N-methyl-5-(trifluoromethyl)pyridin-2-amine | {"intermediateNodes":[],"alternativeParents":["CHEMONTID:0003886","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0001517","CHEMONTID:0004150","CHEMONTID:0002449","CHEMONTID:0001027"],"substituents":["Aminopyridine","Imidolactam","Heteroaromatic compound","Azacycle","Organic nitrogen compound","O... | {"no":1,"jp":20,"wo":3,"cn":4,"ep":10,"us":14} | null |
InChI=1S/C43H59N9O16/c1-22(36(60)52-33(21-53)42(66)49-30(18-24-9-13-26(55)14-10-24)40(64)51-32(43(67)68)20-35(58)59)46-38(62)28(5-2-3-15-44)47-41(65)31(19-34(56)57)50-39(63)29(17-23-7-11-25(54)12-8-23)48-37(61)27-6-4-16-45-27/h7-14,22,27-33,45,53-55H,2-6,15-21,44H2,1H3,(H,46,62)(H,47,65)(H,48,61)(H,49,66)(H,50,63)(H,51... | ALRNMTITDLEJQF-QHGMCKRMSA-N | C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(O)=O)C(O)=O | C43H59N9O16 | null | null | (2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-3-carboxy-2-[(2S)-3-(4-hydroxyphenyl)-2-{[(2S)-pyrrolidin-2-yl]formamido}propanamido]propanamido]hexanamido]propanamido]-3-hydroxypropanamido]-3-(4-hydroxyphenyl)propanamido]butanedioic acid | null | null | null |
InChI=1S/C19H19F3N2O2/c1-2-26-18(25)17-15-9-4-3-8-14(15)16(11-23-17)24-13-7-5-6-12(10-13)19(20,21)22/h5-7,10-11,24H,2-4,8-9H2,1H3 | ALROFAJZRCOPFC-UHFFFAOYSA-N | CCOC(=O)C1=C2CCCCC2=C(NC2=CC(=CC=C2)C(F)(F)F)C=N1 | C19H19F3N2O2 | CCOC(=O)C1=NC=C(C2=C1CCCC2)NC3=CC=CC(=C3)C(F)(F)F | ethyl 4-[3-(trifluoromethyl)anilino]-5,6,7,8-tetrahydroisoquinoline-1-carboxylate | ethyl 4-{[3-(trifluoromethyl)phenyl]amino}-5,6,7,8-tetrahydroisoquinoline-1-carboxylate | {"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002414","CHEMONTID:0000284","CHEMONTID:0000283","CHEMONTID:0002453","CHEMONTID:0004144","CHEMONTID:0001238","CHEMONTID:0000347","CHEMONTID:0002451","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:000... | {"us":2} | null |
InChI=1S/C22H23ClN6O3S/c1-11-3-15(16-6-19(23)26-9-18(16)31-2)17(8-24-11)20(30)27-21-28-29-22(33-21)32-10-13-5-14-4-12(13)7-25-14/h3,6,8-9,12-14,25H,4-5,7,10H2,1-2H3,(H,27,28,30) | ALRQKMRYVPHOPK-UHFFFAOYSA-N | CC1=CC(=C(C=N1)C(=O)NC2=NN=C(S2)OCC3CC4CC3CN4)C5=CC(=NC=C5OC)Cl | C22H23ClN6O3S | CC1=CC(=C(C=N1)C(=O)NC2=NN=C(S2)OCC3CC4CC3CN4)C5=CC(=NC=C5OC)Cl | N-[5-(2-azabicyclo[2.2.1]heptan-5-ylmethoxy)-1,3,4-thiadiazol-2-yl]-4-(2-chloro-5-methoxy-4-pyridinyl)-6-methylpyridine-3-carboxamide | N-[5-({2-azabicyclo[2.2.1]heptan-5-yl}methoxy)-1,3,4-thiadiazol-2-yl]-2'-chloro-5'-methoxy-6-methyl-[4,4'-bipyridine]-3-carboxamide | null | null | null |
InChI=1S/C21H19BrF3N7O2/c1-3-5-13-6-4-7-17(32-20(33)30(2)28-29-32)16(13)12-34-15-10-8-14(9-11-15)31-19(22)26-18(27-31)21(23,24)25/h4,6-11H,3,5,12H2,1-2H3 | ALRWLTQZCVLTBP-UHFFFAOYSA-N | CCCC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=CC=C(C=C1)N1N=C(N=C1Br)C(F)(F)F | C21H19BrF3N7O2 | null | null | 1-[2-({4-[5-bromo-3-(trifluoromethyl)-1H-1,2,4-triazol-1-yl]phenoxy}methyl)-3-propylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C25H28N2O5/c1-31-16-21(28)27-17-25(22(27)18-7-4-3-5-8-18)11-13-26(14-12-25)23(29)19-9-6-10-20(15-19)24(30)32-2/h3-10,15,22H,11-14,16-17H2,1-2H3 | ALRWTHQLNOOJAT-UHFFFAOYSA-N | COCC(=O)N1CC2(CCN(CC2)C(=O)C2=CC(=CC=C2)C(=O)OC)C1C1=CC=CC=C1 | C25H28N2O5 | COCC(=O)N1CC2(CCN(CC2)C(=O)C2=CC(=CC=C2)C(=O)OC)C1C1=CC=CC=C1 | null | methyl 3-[2-(2-methoxyacetyl)-1-phenyl-2,7-diazaspiro[3.5]nonane-7-carbonyl]benzoate | null | null | null |
InChI=1S/C30H37N3O5S/c1-5-15-38-21-10-8-20(9-11-21)27-31-19-22(26(36)25-23(34)17-29(2,3)18-24(25)35)28(37)33(27)14-7-6-12-30(4)32-13-16-39-30/h5,8-11,19,32,34H,1,6-7,12-18H2,2-4H3 | ALRXQRNNTKUCPZ-UHFFFAOYSA-N | CC1(CCCCN2C(=O)C(=CN=C2C2=CC=C(OCC=C)C=C2)C(=O)C2=C(O)CC(C)(C)CC2=O)NCCS1 | C30H37N3O5S | null | null | 5-(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-ene-1-carbonyl)-3-[4-(2-methyl-1,3-thiazolidin-2-yl)butyl]-2-[4-(prop-2-en-1-yloxy)phenyl]-3,4-dihydropyrimidin-4-one | null | null | null |
InChI=1S/C35H42N2O6/c1-6-23-12-14-24(15-13-23)33-32(35(39)40)28(25-17-29(41-5)34-30(18-25)42-21-43-34)19-36(33)20-31(38)37(26(7-2)8-3)27-11-9-10-22(4)16-27/h9-18,26,28,32-33H,6-8,19-21H2,1-5H3,(H,39,40)/t28-,32-,33+/m1/s1 | ALRZVYNWEVYFQS-LFVIRUEMSA-N | CCC(CC)N(C(=O)CN1C[C@@H]([C@H]([C@@H]1C1=CC=C(CC)C=C1)C(O)=O)C1=CC(OC)=C2OCOC2=C1)C1=CC(C)=CC=C1 | C35H42N2O6 | CCC(CC)N(C(=O)CN1CC(C(C1C1=CC=C(CC)C=C1)C(O)=O)C1=CC(OC)=C2OCOC2=C1)C1=CC(C)=CC=C1 | null | (2R,3R,4S)-2-(4-ethylphenyl)-4-(7-methoxy-2H-1,3-benzodioxol-5-yl)-1-{[(3-methylphenyl)(pentan-3-yl)carbamoyl]methyl}pyrrolidine-3-carboxylic acid | null | null | null |
InChI=1S/C17H13Cl2F3N2S/c1-11(4-3-7-17(20,21)22)8-13-14(19)5-2-6-15(13)25-16-23-9-12(18)10-24-16/h2,5-6,9-11H,7-8H2,1H3 | ALSBUAPUIHKVLK-UHFFFAOYSA-N | CC(CC1=C(SC2=NC=C(Cl)C=N2)C=CC=C1Cl)C#CCC(F)(F)F | C17H13Cl2F3N2S | null | null | 5-chloro-2-{[3-chloro-2-(6,6,6-trifluoro-2-methylhex-3-yn-1-yl)phenyl]sulfanyl}pyrimidine | null | null | null |
InChI=1S/C20H11ClF6N2O2S2/c1-8(30)29-7-10(18(31)15-11(22)3-2-4-12(15)23)17(28-29)9-5-13(32-19(24)25)16(21)14(6-9)33-20(26)27/h2-7,19-20H,1H3 | ALSDRULOXRXRAC-UHFFFAOYSA-N | CC(=O)N1C=C(C(=O)C2=C(F)C=CC=C2F)C(=N1)C1=CC(SC(F)F)=C(Cl)C(SC(F)F)=C1 | C20H11ClF6N2O2S2 | null | null | 1-(3-{4-chloro-3,5-bis[(difluoromethyl)sulfanyl]phenyl}-4-(2,6-difluorobenzoyl)-1H-pyrazol-1-yl)ethan-1-one | null | null | null |
InChI=1S/C41H30/c1-29-16-14-25-34(28-29)35-26-15-27-36-37(30-17-6-2-7-18-30)38(31-19-8-3-9-20-31)39(32-21-10-4-11-22-32)40(41(35)36)33-23-12-5-13-24-33/h2-28H,1H3 | ALSGIMVURHWRCC-UHFFFAOYSA-N | CC1=CC=CC(=C1)C1=CC=CC2=C1C(C1=CC=CC=C1)=C(C1=CC=CC=C1)C(C1=CC=CC=C1)=C2C1=CC=CC=C1 | C41H30 | null | null | 5-(3-methylphenyl)-1,2,3,4-tetraphenylnaphthalene | null | null | null |
InChI=1S/C24H28FNS2/c1-17-6-4-8-21(13-17)26-24(28-23-14-18(2)12-19(3)15-23)10-11-27-22-9-5-7-20(25)16-22/h4-11,13,16,18-19,23H,12,14-15H2,1-3H3/b11-10-,26-24? | ALSGQPVTJFASAP-LUEMQDGTSA-N | CC1CC(C)CC(C1)SC(\C=C/SC1=CC(F)=CC=C1)=NC1=CC(C)=CC=C1 | C24H28FNS2 | null | null | (2Z)-1-[(3,5-dimethylcyclohexyl)sulfanyl]-3-[(3-fluorophenyl)sulfanyl]-N-(3-methylphenyl)prop-2-en-1-imine | null | null | null |
InChI=1S/C18H21N5O2/c1-4-14-7-6-8-15(5-2)17(14)23(12-22-11-19-10-20-22)18(24)16-9-13(3)21-25-16/h6-11H,4-5,12H2,1-3H3 | ALSJIVSEVUNQEF-UHFFFAOYSA-N | CCC1=CC=CC(CC)=C1N(CN1C=NC=N1)C(=O)C1=CC(C)=NO1 | C18H21N5O2 | CCC1=CC=CC(CC)=C1N(CN1C=NC=N1)C(=O)C1=CC(C)=NO1 | null | N-(2,6-diethylphenyl)-3-methyl-N-[(1H-1,2,4-triazol-1-yl)methyl]-1,2-oxazole-5-carboxamide | null | null | null |
InChI=1S/C20H22N2O4/c1-6-7-15-19(26-13(4)23)17(20(24)22(5)21-15)16-11(2)8-9-14-10-12(3)25-18(14)16/h8-10H,6-7H2,1-5H3 | ALSJIWZAWMBBRL-UHFFFAOYSA-N | CCCC1=NN(C)C(=O)C(=C1OC(C)=O)C1=C2OC(C)=CC2=CC=C1C | C20H22N2O4 | null | null | 5-(2,6-dimethyl-1-benzofuran-7-yl)-1-methyl-6-oxo-3-propyl-1,6-dihydropyridazin-4-yl acetate | null | null | null |
InChI=1S/C52H30N2S/c1-3-17-41-35(11-1)38-15-9-13-34(49(38)52(41)42-18-4-7-21-46(42)55-47-22-8-5-19-43(47)52)32-25-23-31(24-26-32)33-27-28-45-48-37(33)14-10-16-40(48)50-51-39(29-30-53-50)36-12-2-6-20-44(36)54(45)51/h1-30H | ALSKUOCBHAMJNM-UHFFFAOYSA-N | S1C2=CC=CC=C2C2(C3=CC=CC=C3C3=CC=CC(=C23)C2=CC=C(C=C2)C2=CC=C3N4C5=CC=CC=C5C5=C4C(=NC=C5)C4=CC=CC2=C34)C2=CC=CC=C12 | C52H30N2S | null | null | 18-(4-{spiro[fluorene-9,9'-thioxanthen]-1-yl}phenyl)-1,11-diazahexacyclo[10.9.1.1¹³,¹⁷.0²,⁷.0⁸,²².0²¹,²³]tricosa-2,4,6,8(22),9,11,13,15,17(23),18,20-undecaene | null | null | null |
InChI=1S/C12H13N.C7H6O3/c1-2-9-13-12-8-7-10-5-3-4-6-11(10)12;8-6-4-2-1-3-5(6)7(9)10/h1,3-6,12-13H,7-9H2;1-4,8H,(H,9,10)/t12-;/m1./s1 | ALSMRTFSDGMQPR-UTONKHPSSA-N | OC(=O)C1=C(O)C=CC=C1.C#CCN[C@@H]1CCC2=CC=CC=C12 | C19H19NO3 | C#CCNC1CCC2=CC=CC=C12.C1=CC=C(C(=C1)C(=O)O)O | 2-hydroxybenzoic acid;(1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine | (1R)-N-(prop-2-yn-1-yl)-2,3-dihydro-1H-inden-1-amine; 2-hydroxybenzoic acid | {"alternativeparents":["CHEMONTID:0000027","CHEMONTID:0002565","CHEMONTID:0000321","CHEMONTID:0003899","CHEMONTID:0004647","CHEMONTID:0004646","CHEMONTID:0003889","CHEMONTID:0002228","CHEMONTID:0001205","CHEMONTID:0004478","CHEMONTID:0004557","CHEMONTID:0000323","CHEMONTID:0003940","CHEMONTID:0004150"],"class":"CHEMONT... | {"ep":1,"us":1,"wo":1} | null |
InChI=1S/C22H21F2N7O4S/c1-12-19(29(3)13(2)32)14(8-9-25-12)16-11-36-21(26-16)34-10-15-17(31-22(33)30(4)27-28-31)6-5-7-18(15)35-20(23)24/h5-9,11,20H,10H2,1-4H3 | ALSSPEVUZYRMQO-UHFFFAOYSA-N | CN(C(C)=O)C1=C(C)N=CC=C1C1=CSC(OCC2=C(C=CC=C2OC(F)F)N2N=NN(C)C2=O)=N1 | C22H21F2N7O4S | null | null | N-[4-(2-{[2-(difluoromethoxy)-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy}-1,3-thiazol-4-yl)-2-methylpyridin-3-yl]-N-methylacetamide | null | null | null |
InChI=1S/C21H16N4O2S/c1-3-15-9-10-18(27-21-22-12-16(26-2)13-23-21)20(24-15)19-11-17(25-28-19)14-7-5-4-6-8-14/h3-13H,1H2,2H3 | ALSZVIHAACHOHX-UHFFFAOYSA-N | COC1=CN=C(OC2=C(N=C(C=C)C=C2)C2=CC(=NS2)C2=CC=CC=C2)N=C1 | C21H16N4O2S | null | null | 2-{[6-ethenyl-2-(3-phenyl-1,2-thiazol-5-yl)pyridin-3-yl]oxy}-5-methoxypyrimidine | null | null | null |
InChI=1S/C18H27N2O.ClH/c1-13-14(2)16(4)18(17(5)15(13)3)11-20-8-7-19(12-20)9-10-21-6;/h7-8,12H,9-11H2,1-6H3;1H/q+1;/p-1 | ALTAMKRWKWQQTP-UHFFFAOYSA-M | [Cl-].COCCN1C=C[N+](CC2=C(C)C(C)=C(C)C(C)=C2C)=C1 | C18H27ClN2O | null | null | 1-(2-methoxyethyl)-3-[(2,3,4,5,6-pentamethylphenyl)methyl]-1H-imidazol-3-ium chloride | null | null | null |
InChI=1S/C18H12F8N2O3S/c1-28(16(29)18(24,25)26)11-4-2-10(3-5-11)14(19)15(20)12-6-7-27-8-13(12)32(30,31)9-17(21,22)23/h2-8H,9H2,1H3 | ALTGUEGHWBKQPE-UHFFFAOYSA-N | CN(C(=O)C(F)(F)F)C1=CC=C(C=C1)C(F)=C(F)C1=CC=NC=C1[S](=O)(=O)CC(F)(F)F | C18H12F8N2O3S | null | null | N-(4-{1,2-difluoro-2-[3-(2,2,2-trifluoroethanesulfonyl)pyridin-4-yl]ethenyl}phenyl)-2,2,2-trifluoro-N-methylacetamide | null | null | null |
InChI=1S/C72H117N23O24/c1-7-38(6)59(95-60(108)42(75)13-12-22-79-72(76)77)71(119)93-50(33-96)68(116)89-47(25-40-28-78-35-84-40)62(110)82-30-53(100)80-29-52(99)81-31-54(101)85-44(15-9-11-21-74)63(111)90-48(26-55(102)103)66(114)88-46(24-39-16-18-41(98)19-17-39)65(113)87-45(23-36(2)3)64(112)91-49(27-56(104)105)67(115)92-51... | ALTPMKKFTPDDQJ-BBPBEGQXSA-N | CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CN=CN1)C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)NCC(O)=O | C72H117N23O24 | null | null | (3S)-3-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-[(carboxymethyl)carbamoyl]pentyl]carbamoyl}-2-methylpropyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-carboxyethyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}-3-[(2S)-6-amino-2-[2-(2-{2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-amino-... | null | null | null |
InChI=1S/C19H19N3.C9H12O2.C2H3N.ClHO4.Cu/c1-2-8-17(9-3-1)14-22(15-18-10-4-6-12-20-18)16-19-11-5-7-13-21-19;1-9(2,11-10)8-6-4-3-5-7-8;1-2-3;2-1(3,4)5;/h1-13H,14-16H2;3-7,10H,1-2H3;1H3;(H,2,3,4,5);/q;;;;+2/p-2/i;10+2,11+2;;; | ALTRSGJJVHKAEF-VQMGAUHISA-L | [O-][Cl](=O)(=O)=O.CC#[N][Cu++]12([18O-][18O]C(C)(C)C3=CC=CC=C3)[N]3=CC=CC=C3C[N]1(CC1=CC=CC=C1)CC1=CC=CC=[N]21 |c:15,17,22,24,33,35,41,t:13,20,31,39,43,(7.59,3.08,;7.59,1.54,;6.05,1.54,;9.13,1.54,;7.59,,;9.8,11.87,;8.77,10.72,;7.74,9.58,;6.71,8.43,;8.25,8.43,;9.02,9.77,;10.56,9.77,;10.56,8.23,;11.21,11.16,;12.1,9.77,;... | C30H33ClCuN4O6 | null | null | null | null | null | null |
InChI=1S/C14H17N3O4S/c1-4-12-13(14(18)21-5-2)16-17(15-12)22(19,20)11-8-6-10(3)7-9-11/h6-9H,4-5H2,1-3H3 | ALTRWBAWNHTJBL-UHFFFAOYSA-N | CCOC(=O)C1=NN(N=C1CC)[S](=O)(=O)C1=CC=C(C)C=C1 | C14H17N3O4S | null | null | ethyl 5-ethyl-2-(4-methylbenzenesulfonyl)-2H-1,2,3-triazole-4-carboxylate | null | null | null |
InChI=1S/C23H23ClFN3.ClH/c1-14-15(2)26-22(12-17-4-8-20(25)9-5-17)27-23(14)28-11-10-18-6-7-19(24)13-21(18)16(28)3;/h4-9,13,16H,10-12H2,1-3H3;1H | ALTSJKGEPAATIK-UHFFFAOYSA-N | CC1C2=C(CCN1C3=NC(=NC(=C3C)C)CC4=CC=C(C=C4)F)C=CC(=C2)Cl.Cl | C23H24Cl2FN3 | Cc1nc(Cc2ccc(F)cc2)nc(N2CCc3ccc(Cl)cc3C2C)c1C.Cl | 7-chloro-2-[2-[(4-fluorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride | 7-chloro-2-{2-[(4-fluorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl}-1-methyl-1,2,3,4-tetrahydroisoquinoline hydrochloride | {"alternativeParents":["CHEMONTID:0003901","CHEMONTID:0001100","CHEMONTID:0001262","CHEMONTID:0003886","CHEMONTID:0001031","CHEMONTID:0001030","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0001517","CHEMONTID:0001516","CHEMONTID:0003921","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002955","intermediateNodes":[... | null | null |
InChI=1S/C21H23NO2/c1-3-21(23)24-14-13-19(17-7-5-4-6-8-17)20(15-22)18-11-9-16(2)10-12-18/h4-12,19-20H,3,13-14H2,1-2H3/t19-,20+/m1/s1 | ALTWGUMHUGMDIG-MYKRFBFLSA-N | CCC(=O)OCC[C@@H]([C@@H](C#N)C1=CC=C(C)C=C1)C1=CC=CC=C1 | C21H23NO2 | null | null | (3S,4R)-4-cyano-4-(4-methylphenyl)-3-phenylbutyl propanoate | null | null | null |
InChI=1S/C21H17ClF2N2O4S/c1-29-21(28)15-4-12(8-26-20(15)24)16(7-25)14(6-19(27)30-13-9-31-10-13)11-2-3-18(23)17(22)5-11/h2-5,8,13-14,16H,6,9-10H2,1H3/t14-,16+/m0/s1 | ALTXVJSXVZIJNF-GOEBONIOSA-N | COC(=O)C1=CC(=CN=C1F)[C@@H](C#N)[C@@H](CC(=O)OC1CSC1)C1=CC(Cl)=C(F)C=C1 | C21H17ClF2N2O4S | null | null | methyl 5-[(1S,2R)-2-(3-chloro-4-fluorophenyl)-1-cyano-4-oxo-4-(thietan-3-yloxy)butyl]-2-fluoropyridine-3-carboxylate | null | null | null |
InChI=1S/C28H33N3O7/c1-6-37-27(32)24-18(2)29-19(3)25(26(24)21-8-7-9-22(16-21)31(34)35)28(33)38-15-14-30(4)17-20-10-12-23(36-5)13-11-20/h7-13,16,26,29H,6,14-15,17H2,1-5H3 | ALUAEQQEPLJKTK-UHFFFAOYSA-N | CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N](=O)=O)C(=O)OCCN(C)CC1=CC=C(OC)C=C1 | C28H33N3O7 | CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)N(=O)=O)C(=O)OCCN(C)CC1=CC=C(OC)C=C1 | 3-O-ethyl 5-O-[2-[(4-methoxyphenyl)methyl-methylamino]ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate | 3-ethyl 5-(2-{[(4-methoxyphenyl)methyl](methyl)amino}ethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate | {"alternativeParents":["CHEMONTID:0000036","CHEMONTID:0002673","CHEMONTID:0004113","CHEMONTID:0004612","CHEMONTID:0000185","CHEMONTID:0004742","CHEMONTID:0000138","CHEMONTID:0003899","CHEMONTID:0000128","CHEMONTID:0000346","CHEMONTID:0003890","CHEMONTID:0003626","CHEMONTID:0002239","CHEMONTID:0000347","CHEMONTID:000413... | {"us":1} | null |
InChI=1S/C49H87N3O14/c1-17-19-52-26-28(3)42(54)48(11,57)38(18-2)64-44(55)32(7)41(31(6)43(46(9,56)24-29(52)4)66-45-40(53)37(51(12)13)20-30(5)62-45)65-39-25-47(10,61-16)49(58,33(8)63-39)27-50-34-21-35(59-14)23-36(22-34)60-15/h21-23,28-33,37-43,45,50,53-54,56-58H,17-20,24-27H2,1-16H3/t28-,29+,30+,31-,32+,33-,37-,38+,39-,4... | ALUCXERGHGZAHQ-KXUPCIGGSA-N | CCCN1C[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@](O)(CNC3=CC(OC)=CC(OC)=C3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@H]1C | C49H87N3O14 | null | null | (2R,3S,4R,5S,8R,10R,11R,12S,13S,14R)-13-{[(2R,4R,5S,6S)-5-{[(3,5-dimethoxyphenyl)amino]methyl}-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-11-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-7-propyl-1-oxa-7-azacyclopentadecan-15-one | null | null | null |
InChI=1S/C30H22O15/c31-11-1-16(33)26(17(34)2-11)27-18(35)5-13(6-19(27)36)43-29-22(39)9-15(10-23(29)40)45-30-24(41)7-14(8-25(30)42)44-28-20(37)3-12(32)4-21(28)38/h1-10,31-42H | ALUDCSJQXLTDQM-UHFFFAOYSA-N | C1=C(C=C(C(=C1O)C2=C(C=C(C=C2O)OC3=C(C=C(C=C3O)OC4=C(C=C(C=C4O)OC5=C(C=C(C=C5O)O)O)O)O)O)O)O | C30H22O15 | C1=C(C=C(C(=C1O)C2=C(C=C(C=C2O)OC3=C(C=C(C=C3O)OC4=C(C=C(C=C4O)OC5=C(C=C(C=C5O)O)O)O)O)O)O)O | 2-[4-[4-[2,6-dihydroxy-4-(2,4,6-trihydroxyphenoxy)phenoxy]-2,6-dihydroxyphenoxy]-2,6-dihydroxyphenyl]benzene-1,3,5-triol | 4'-{4-[2,6-dihydroxy-4-(2,4,6-trihydroxyphenoxy)phenoxy]-2,6-dihydroxyphenoxy}-[1,1'-biphenyl]-2,2',4,6,6'-pentol | {"alternativeParents":["CHEMONTID:0004155","CHEMONTID:0000041","CHEMONTID:0002463","CHEMONTID:0000382","CHEMONTID:0000137","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0004647","CHEMONTID:0004646","CHEMONTID:0002286","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000238","intermediateNodes":[],"kingdom":"CHEMONT... | null | null |
InChI=1S/C12H8O4/c13-8-9-3-5-10(6-4-9)16-12(14)11-2-1-7-15-11/h1-8H | ALUHEYPQVPMFBV-UHFFFAOYSA-N | C1=COC(=C1)C(=O)OC2=CC=C(C=C2)C=O | C12H8O4 | C1=COC(=C1)C(=O)OC2=CC=C(C=C2)C=O | (4-formylphenyl) furan-2-carboxylate | 4-formylphenyl furan-2-carboxylate | {"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004805","CHEMONTID:0004742","CHEMONTID:0000321","CHEMONTID:0001345","CHEMONTID:0004144","CHEMONTID:0001238","CHEMONTID:0004140","CHEMONTID:0001137","CHEMONTID:0003940","CHEMONTID:0004150"],"substituents":["Phenol ester","Furoic acid ester","Furoic acid or deriva... | null | null |
InChI=1S/C18H10Cl2F4N4O3S2/c1-2-32-17(29)27(16-12(19)6-10(7-13(16)20)33-18(22,23)24)26-15(8-25)11-4-3-9(28(30)31)5-14(11)21/h3-7H,2H2,1H3/b26-15+ | ALUITNCLLKUZRR-CVKSISIWSA-N | CCSC(=O)N(\N=C(/C#N)C1=C(F)C=C(C=C1)[N](=O)=O)C1=C(Cl)C=C(SC(F)(F)F)C=C1Cl | C18H10Cl2F4N4O3S2 | CCSC(=O)N(N=C(C#N)C1=C(F)C=C(C=C1)N(=O)=O)C1=C(Cl)C=C(SC(F)(F)F)C=C1Cl | null | (Z)-N-{2,6-dichloro-4-[(trifluoromethyl)sulfanyl]phenyl}-2-fluoro-4-nitrobenzene-1-carbohydrazonoyl cyanide | null | null | null |
InChI=1S/C26H22ClN3O3S/c1-18-6-5-7-20(12-18)22(24(16-29)23-13-19(15-28)17-30-26(23)27)14-25(31)33-10-11-34(32)21-8-3-2-4-9-21/h2-9,12-13,17,22,24H,10-11,14H2,1H3/t22-,24-,34?/m0/s1 | ALUJDSBPVJVPBI-NXSURWGVSA-N | CC1=CC=CC(=C1)[C@H](CC(=O)OCC[S](=O)C1=CC=CC=C1)[C@H](C#N)C1=C(Cl)N=CC(=C1)C#N | C26H22ClN3O3S | null | null | 2-(benzenesulfinyl)ethyl (3R,4S)-4-(2-chloro-5-cyanopyridin-3-yl)-4-cyano-3-(3-methylphenyl)butanoate | null | null | null |
InChI=1S/C31H51N9O17/c1-12(43)22(32)27(52)36-16(10-41)26(51)34-8-19(46)35-15(7-21(48)49)25(50)33-9-20(47)38-23(13(2)44)29(54)39-24(14(3)45)28(53)37-17(11-42)30(55)40-6-4-5-18(40)31(56)57/h12-18,22-24,41-45H,4-11,32H2,1-3H3,(H,33,50)(H,34,51)(H,35,46)(H,36,52)(H,37,53)(H,38,47)(H,39,54)(H,48,49)(H,56,57)/t12-,13-,14-,15... | ALUJMHUUVZLOCD-ROAPMBBWSA-N | C[C@@H](O)[C@H](N)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(O)=O | C31H51N9O17 | null | null | (2S)-1-[(2S)-2-[(2S,3R)-2-[(2S,3R)-2-{2-[(2S)-2-{2-[(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-3-hydroxypropanamido]acetamido}-3-carboxypropanamido]acetamido}-3-hydroxybutanamido]-3-hydroxybutanamido]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid | null | null | null |
InChI=1S/C38H38N6O6/c1-43(35(47)23-5-10-26(39)11-6-23)19-20-50-22-38(17-18-38)25-8-12-27(13-9-25)41-37(49)40-21-24-7-14-30-33-28(24)3-2-4-29(33)36(48)44(30)31-15-16-32(45)42-34(31)46/h2-14,31H,15-22,39H2,1H3,(H2,40,41,49)(H,42,45,46) | ALULDORDYDQEMJ-UHFFFAOYSA-N | CN(CCOCC1(CC1)C1=CC=C(NC(=O)NCC2=CC=C3N(C4CCC(=O)NC4=O)C(=O)C4=C3C2=CC=C4)C=C1)C(=O)C1=CC=C(N)C=C1 | C38H38N6O6 | CN(CCOCC1(CC1)C1=CC=C(NC(=O)NCC2=CC=C3N(C4CCC(=O)NC4=O)C(=O)C4=C3C2=CC=C4)C=C1)C(=O)C1=CC=C(N)C=C1 | null | 4-amino-N-{2-[(1-{4-[({[2-(2,6-dioxopiperidin-3-yl)-3-oxo-2-azatricyclo[6.3.1.0⁴,¹²]dodeca-1(11),4(12),5,7,9-pentaen-9-yl]methyl}carbamoyl)amino]phenyl}cyclopropyl)methoxy]ethyl}-N-methylbenzamide | null | null | null |
InChI=1S/C19H23NO2/c1-3-4-9-15(21)19-10-12(11-19)16-17(22)20-14-8-6-5-7-13(14)18(16,19)2/h5-8,12,16H,3-4,9-11H2,1-2H3,(H,20,22)/t12?,16-,18+,19?/m0/s1 | ALULFAXTRRKLMC-FUGKHGJISA-N | [H][C@@]12C3CC(C3)(C(=O)CCCC)[C@]1(C)C1=CC=CC=C1NC2=O | C19H23NO2 | [H]C12C3CC(C3)(C(=O)CCCC)C1(C)C1=CC=CC=C1NC2=O | null | (2S,11R)-2-methyl-1-pentanoyl-9-azatetracyclo[10.1.1.0²,¹¹.0³,⁸]tetradeca-3,5,7-trien-10-one | null | null | null |
InChI=1S/C18H20N2/c1-13-18-16(11-12-19-13)15-9-5-6-10-17(15)20(18)14-7-3-2-4-8-14/h2-10,13,16,18-19H,11-12H2,1H3 | ALULJOKXFPCJGH-UHFFFAOYSA-N | CC1NCCC2C1N(C1=CC=CC=C21)C1=CC=CC=C1 | C18H20N2 | null | null | 1-methyl-9-phenyl-1H,2H,3H,4H,4aH,9H,9aH-pyrido[3,4-b]indole | null | {"ca":1} | null |
InChI=1S/C13H18O/c14-6-10-5-11-8-1-7-2-9(4-8)13(10)12(11)3-7/h6-13H,1-5H2 | ALUMCNGOIUGEHC-UHFFFAOYSA-N | C1C2CC3CC1C4CC(C3C4C2)C=O | C13H18O | C1C2CC3CC1C4CC(C3C4C2)C=O | tetracyclo[6.3.1.02,6.05,10]dodecane-3-carbaldehyde | tetracyclo[6.3.1.0²,⁶.0⁵,¹⁰]dodecane-3-carbaldehyde | null | null | null |
InChI=1S/C23H18Cl2NO2P/c1-28-17-6-11-20-21(14-17)22(26)12-13-23(20)29(27,18-7-2-15(24)3-8-18)19-9-4-16(25)5-10-19/h2-14H,26H2,1H3 | ALUSWIOWRXXDSY-UHFFFAOYSA-N | COC1=CC2=C(C=C1)C(=CC=C2N)[P](=O)(C1=CC=C(Cl)C=C1)C1=CC=C(Cl)C=C1 | C23H18Cl2NO2P | null | null | 4-[bis(4-chlorophenyl)phosphoroso]-7-methoxynaphthalen-1-amine | null | null | null |
InChI=1S/C54H34N2O/c1-3-14-35(15-4-1)40-18-7-10-22-47(40)56-49-24-12-9-20-43(49)45-33-38(27-30-51(45)56)37-26-29-50-44(32-37)42-19-8-11-23-48(42)55(50)39-28-31-52-46(34-39)54-41(21-13-25-53(54)57-52)36-16-5-2-6-17-36/h1-34H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,... | ALUWAWWYQOPGDB-DZILRNTESA-N | [2H]C1=C([2H])C([2H])=C(C([2H])=C1[2H])C1=C2C(OC3=C([2H])C([2H])=C(C([2H])=C23)N2C3=C([2H])C([2H])=C([2H])C([2H])=C3C3=C([2H])C(=C([2H])C([2H])=C23)C2=C([2H])C([2H])=C3N(C4=C([2H])C([2H])=C([2H])C([2H])=C4C3=C2[2H])C2=C(C([2H])=C([2H])C([2H])=C2[2H])C2=C([2H])C([2H])=C([2H])C([2H])=C2[2H])=C([2H])C([2H])=C1[2H] | C54H34N2O | null | null | 9-[(2',3,3',4,4',5,5',6,6'-²H₉)-[1,1'-biphenyl]-2-yl]-9'-{13-[(2,3,4,5,6-²H₅)phenyl](3,5,6,10,11,12-²H₆)-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-4-yl}(²H₁₄)-9H,9'H-3,3'-bicarbazole | null | null | null |
InChI=1S/C25H18F9N3O6/c1-11(2)42-22(40)43-18-15(21(39)37(36-20(18)41-3)12-7-5-4-6-8-12)19(38)35-17-14(24(29,30)31)10-9-13(23(26,27)28)16(17)25(32,33)34/h4-11H,1-3H3,(H,35,38) | ALUXKHDYLOGNFM-UHFFFAOYSA-N | COC1=NN(C2=CC=CC=C2)C(=O)C(C(=O)NC2=C(C(=CC=C2C(F)(F)F)C(F)(F)F)C(F)(F)F)=C1OC(=O)OC(C)C | C25H18F9N3O6 | null | null | 3-methoxy-6-oxo-1-phenyl-5-{[2,3,6-tris(trifluoromethyl)phenyl]carbamoyl}-1,6-dihydropyridazin-4-yl propan-2-yl carbonate | null | null | null |
InChI=1S/C19H31N2O5PS/c1-14(2)21(15(3)4)27(24,26-12-17-10-8-7-9-11-17)28-13-18(19(23)25-6)20-16(5)22/h7-11,14-15,18H,12-13H2,1-6H3,(H,20,22)/t18-,27-/m0/s1 | ALVBGEPLFLTHAZ-MYUZEXMDSA-N | COC(=O)[C@H](CS[P@@](=O)(OCC1=CC=CC=C1)N(C(C)C)C(C)C)NC(C)=O | C19H31N2O5PS | null | null | methyl (2R)-3-{[(S)-(benzyloxy)[bis(propan-2-yl)amino]phosphoryl]sulfanyl}-2-acetamidopropanoate | null | null | null |
InChI=1S/C5F10O/c6-2(7,4(10,11)12)1(16)3(8,9)5(13,14)15 | ALVFUQVKODCQQB-UHFFFAOYSA-N | C(=O)(C(C(F)(F)F)(F)F)C(C(F)(F)F)(F)F | C5F10O | C(=O)(C(C(F)(F)F)(F)F)C(C(F)(F)F)(F)F | 1,1,1,2,2,4,4,5,5,5-decafluoropentan-3-one | decafluoropentan-3-one | {"alternativeParents":["CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001027"],"directParent":"CHEMONTID:0004808","intermediateNodes":["CHEMONTID:0000118"],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic acyclic compounds","subclass":"CHEMONTID:0001831","substituents":["Alpha-halo... | {"be":1,"ca":11,"cn":9,"de":5,"ep":33,"fi":4,"fr":2,"gb":7,"in":1,"jp":12,"no":1,"tw":2,"us":68,"uy":1,"wo":48} | null |
InChI=1S/C21H17ClF3N5O3/c1-3-12-7-8-13(16(22)9-12)19-26-18(11-33-19)32-10-14-15(21(23,24)25)5-4-6-17(14)30-20(31)29(2)27-28-30/h4-9,11H,3,10H2,1-2H3 | ALVIIFBGCJKIIN-UHFFFAOYSA-N | CCC1=CC(Cl)=C(C=C1)C1=NC(OCC2=C(C=CC=C2C(F)(F)F)N2N=NN(C)C2=O)=CO1 | C21H17ClF3N5O3 | CCC1=CC(Cl)=C(C=C1)C1=NC(OCC2=C(C=CC=C2C(F)(F)F)N2N=NN(C)C2=O)=CO1 | null | 1-[2-({[2-(2-chloro-4-ethylphenyl)-1,3-oxazol-4-yl]oxy}methyl)-3-(trifluoromethyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C8H8O4Se/c1-3(9)7-5(11)6(12)8(13-7)4(2)10/h11-12H,1-2H3 | ALVIVLUVJCERHT-UHFFFAOYSA-N | CC(=O)C1=C(C(=C([Se]1)C(=O)C)O)O | C8H8O4Se | CC(=O)C1=C(C(=C([Se]1)C(=O)C)O)O | 1-(5-acetyl-3,4-dihydroxyselenophen-2-yl)ethanone | 1-(5-acetyl-3,4-dihydroxyselenophen-2-yl)ethan-1-one | null | null | null |
InChI=1S/C14H11ClN4O4S2/c1-22-8-6-17-14(18-7-8)23-13-10(25(2,20)21)3-4-16-12(13)9-5-11(15)19-24-9/h3-7H,1-2H3 | ALVKOMZQWNXDJG-UHFFFAOYSA-N | COC1=CN=C(OC2=C(N=CC=C2[S](C)(=O)=O)C2=CC(Cl)=NS2)N=C1 | C14H11ClN4O4S2 | null | null | 2-{[2-(3-chloro-1,2-thiazol-5-yl)-4-methanesulfonylpyridin-3-yl]oxy}-5-methoxypyrimidine | null | null | null |
InChI=1S/C16H10F5N3O/c1-24-15(25-11-4-2-3-9(7-11)16(19,20)21)22-14(23-24)12-6-5-10(17)8-13(12)18/h2-8H,1H3 | ALVKYPSDSORFGC-UHFFFAOYSA-N | CN1N=C(N=C1OC1=CC(=CC=C1)C(F)(F)F)C1=C(F)C=C(F)C=C1 | C16H10F5N3O | null | null | 3-(2,4-difluorophenyl)-1-methyl-5-[3-(trifluoromethyl)phenoxy]-1H-1,2,4-triazole | null | null | null |
InChI=1S/C11H5N2.C5H5.Fe/c12-8-11(9-13)7-3-6-10-4-1-2-5-10;1-2-4-5-3-1;/h1-2,4-5,7H;1-5H;/q2*-1;+2 | ALVLDHBVEXDQQX-UHFFFAOYSA-N | [CH]1=2[CH]3=[CH]4[Fe++]13135678[C-]9([CH]1=[CH]3[CH]5=[CH]69)C#CC=C(C#N)C#N.[CH]=27[CH-]48 | C16H10FeN2 | null | null | 6'-(4,4-dicyanobut-3-en-1-yn-1-yl)-1-ferra-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/C24H30F3N3O/c25-24(26,27)19-5-4-6-21(11-19)30-15-17-13-29(14-18(17)16-30)10-7-20-12-23(22(31)28-20)8-2-1-3-9-23/h1-2,4-6,11,17-18,20H,3,7-10,12-16H2,(H,28,31) | ALVNMKQCROEAEC-UHFFFAOYSA-N | FC(F)(F)C1=CC=CC(=C1)N1CC2CN(CCC3CC4(CCC=CC4)C(=O)N3)CC2C1 | C24H30F3N3O | FC(F)(F)C1=CC=CC(=C1)N1CC2CN(CCC3CC4(CCC=CC4)C(=O)N3)CC2C1 | null | 3-(2-{5-[3-(trifluoromethyl)phenyl]-octahydropyrrolo[3,4-c]pyrrol-2-yl}ethyl)-2-azaspiro[4.5]dec-7-en-1-one | null | null | null |
InChI=1S/C114H150Cl2N12O28/c1-64(2)100(122-108(140)150-63-81-79-36-26-24-34-77(79)78-35-25-27-37-80(78)81)104(136)119-69(7)103(135)120-75-44-42-72(43-45-75)62-149-107(139)121-76(46-48-92(129)117-50-28-20-22-40-94(131)125(12)70(8)105(137)153-90-58-96(133)127(14)82-54-73(56-84(145-16)98(82)115)52-65(3)32-30-38-88(147-18)... | ALVQYWJTBBFPRT-DCEPAGSLSA-N | [H][C@@]12O[C@@]1(C)[C@H](CC(=O)N(C)C1=C(Cl)C(OC)=CC(C\C(C)=C\C=C\[C@@H](OC)[C@@]3(O)C[C@]([H])(OC(=O)N3)[C@H]2C)=C1)OC(=O)[C@H](C)N(C)C(=O)CCCCCNC(=O)CCC(CCC(=O)NCCCCCC(=O)N(C)[C@@H](C)C(=O)O[C@H]1CC(=O)N(C)C2=C(Cl)C(OC)=CC(C\C(C)=C\C=C\[C@@H](OC)[C@@]3(O)C[C@]([H])(OC(=O)N3)[C@@H](C)[C@]3([H])O[C@@]13C)=C2)NC(=O)OCC1... | C114H150Cl2N12O28 | null | null | (1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10,12,14(26),16,18-pentaen-6-yl (2S)-2-(6-{6-[(5-{[(2S)-1-{[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-di... | null | null | null |
InChI=1S/C30H21Cl2F6N5O6S3/c1-2-52(46)21-19(22-39-27(49-42-22)30(36,37)38)41-43(20-17(31)12-15(13-18(20)32)29(33,34)35)23(21)40-28(45)48-25(47-24(44)14-8-6-7-9-14)26(50)51-16-10-4-3-5-11-16/h3-5,8,10-13,25H,2,6-7,9H2,1H3,(H,40,45) | ALVRHCPSZQLSGE-UHFFFAOYSA-N | CC[S](=O)C1=C(NC(=O)OC(OC(=O)C2=CCCC2)C(=S)SC2=CC=CC=C2)N(N=C1C1=NOC(=N1)C(F)(F)F)C1=C(Cl)C=C(C=C1Cl)C(F)(F)F | C30H21Cl2F6N5O6S3 | null | null | 1-[({1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(ethanesulfinyl)-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-pyrazol-5-yl}carbamoyl)oxy]-2-(phenylsulfanyl)-2-sulfanylideneethyl cyclopent-1-ene-1-carboxylate | null | null | null |
InChI=1S/C21H17NO2/c1-21(2)12-11-16-14-7-3-4-8-15(14)18(13-19(16)21)17-9-5-6-10-20(17)22(23)24/h3-13H,1-2H3 | ALVRUSRQMFNPRA-UHFFFAOYSA-N | CC1(C)C=CC2=C1C=C(C1=CC=CC=C21)C1=C(C=CC=C1)[N](=O)=O | C21H17NO2 | CC1(C)C=CC2=C1C=C(C1=CC=CC=C21)C1=C(C=CC=C1)N(=O)=O | null | 1-{3,3-dimethyl-3H-cyclopenta[a]naphthalen-5-yl}-2-nitrobenzene | null | null | null |
InChI=1S/C21H20FNO5S/c1-4-26-12-16(20(24)27-5-2)15-10-14(6-8-17(15)22)28-21-23-18-11-13(25-3)7-9-19(18)29-21/h6-12H,4-5H2,1-3H3/b16-12+ | ALVVWDKKSVAFOO-FOWTUZBSSA-N | CCO\C=C(\C(=O)OCC)C1=C(F)C=CC(OC2=NC3=CC(OC)=CC=C3S2)=C1 | C21H20FNO5S | null | null | ethyl (2E)-3-ethoxy-2-{2-fluoro-5-[(5-methoxy-1,3-benzothiazol-2-yl)oxy]phenyl}prop-2-enoate | null | null | null |
InChI=1S/C13H18N2/c1-10-6-7-12(11(2)8-10)14-9-15-13(3,4)5/h6-8H,1-5H3 | ALVWOBHKFLRCIR-UHFFFAOYSA-N | CC1=CC(C)=C(C=C1)N=C=NC(C)(C)C | C13H18N2 | null | null | tert-butyl({[(2,4-dimethylphenyl)imino]methylidene})amine | null | null | null |
InChI=1S/C22H20ClFN6O4S/c1-34-12-14-10-20(30(28-14)19-9-13(24)3-5-17(19)25)21(31)27-18-6-4-15(11-16(18)23)29-8-7-26-22(29)35(2,32)33/h3-11H,12,25H2,1-2H3,(H,27,31) | ALWAIWNRAIDHDB-UHFFFAOYSA-N | COCC1=NN(C(=C1)C(=O)NC1=C(Cl)C=C(C=C1)N1C=CN=C1[S](C)(=O)=O)C1=C(N)C=CC(F)=C1 | C22H20ClFN6O4S | COCC1=NN(C(=C1)C(=O)NC1=C(Cl)C=C(C=C1)N1C=CN=C1S(C)(=O)=O)C1=C(N)C=CC(F)=C1 | null | 1-(2-amino-5-fluorophenyl)-N-[2-chloro-4-(2-methanesulfonyl-1H-imidazol-1-yl)phenyl]-3-(methoxymethyl)-1H-pyrazole-5-carboxamide | null | null | null |
InChI=1S/C11H20N2O2/c1-7-8-6-13(9(7)5-12-8)10(14)15-11(2,3)4/h7-9,12H,5-6H2,1-4H3/t7-,8+,9+/m0/s1 | ALWCBOJEFHZCSR-DJLDLDEBSA-N | [H][C@]12CN(C(=O)OC(C)(C)C)[C@]([H])(CN1)[C@H]2C | C11H20N2O2 | [H]C12CN(C(=O)OC(C)(C)C)C([H])(CN1)C2C | null | tert-butyl (1S,4S,7S)-7-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate | null | null | null |
InChI=1S/C16H9Cl2FN2OS/c17-10-3-1-9(2-4-10)7-14-15(22)21(16(23)20-14)11-5-6-13(19)12(18)8-11/h1-8H,(H,20,23) | ALWGPOLPUNRABE-UHFFFAOYSA-N | FC1=C(Cl)C=C(C=C1)N1C(=S)NC(=CC2=CC=C(Cl)C=C2)C1=O | C16H9Cl2FN2OS | null | null | 3-(3-chloro-4-fluorophenyl)-5-[(4-chlorophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one | null | null | null |
InChI=1S/C21H25N7O5S/c1-21(2)11-28-19(33-12-21)15(10-24-28)34(22,30)27-20(29)26-18-14(5-6-16(25-18)31-3)13-7-8-23-17(9-13)32-4/h5-10H,11-12H2,1-4H3,(H3,22,25,26,27,29,30)/t34-/m0/s1 | ALWGRRWWTNTCJJ-UMSFTDKQSA-N | COC1=CC(=CC=N1)C1=C(NC(=O)N[S@](=N)(=O)C2=C3OCC(C)(C)CN3N=C2)N=C(OC)C=C1 | C21H25N7O5S | null | null | 1-{2',6-dimethoxy-[3,4'-bipyridin]-2-yl}-3-[(S)-{6,6-dimethyl-5H,6H,7H-pyrazolo[3,2-b][1,3]oxazin-3-yl}(imino)oxo-λ⁶-sulfanyl]urea | null | null | null |
InChI=1S/C23H31Cl2N11O2/c1-2-12-11-35(20-17(25)31-16(19(27)32-20)21(37)33-23(28)29)9-10-36(12)13-5-7-34(8-6-13)22(38)14-3-4-15(24)30-18(14)26/h3-4,12-13H,2,5-11H2,1H3,(H2,26,30)(H2,27,32)(H4,28,29,33,37)/t12-/m0/s1 | ALWOGXNKNSPHOM-LBPRGKRZSA-N | CC[C@H]1CN(CCN1C2CCN(CC2)C(=O)C3=C(N=C(C=C3)Cl)N)C4=NC(=C(N=C4Cl)C(=O)N=C(N)N)N | C23H31Cl2N11O2 | CCC1CN(CCN1C2CCN(CC2)C(=O)C3=C(N=C(C=C3)Cl)N)C4=NC(=C(N=C4Cl)C(=O)N=C(N)N)N | 3-amino-5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide | 3-amino-5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-carbamimidoyl-6-chloropyrazine-2-carboxamide | {"intermediateNodes":[],"alternativeParents":["CHEMONTID:0001322","CHEMONTID:0002085","CHEMONTID:0000335","CHEMONTID:0003901","CHEMONTID:0004532","CHEMONTID:0002983","CHEMONTID:0002357","CHEMONTID:0001694","CHEMONTID:0000283","CHEMONTID:0003357","CHEMONTID:0001030","CHEMONTID:0003886","CHEMONTID:0004144","CHEMONTID:000... | {"us":1} | null |
InChI=1S/C24H23F4N5O2S.C16H8Cl2FN5O/c1-14-10-21(24(26,27)28)30-33(14)12-22(34)32-8-6-15(7-9-32)23-29-19(13-36-23)18-11-20(35-31-18)16-4-2-3-5-17(16)25;17-9-1-4-14(12(18)5-9)24-15(25)11-6-10(19)2-3-13(11)22-16(24)23-8-20-7-21-23/h2-5,10,13,15,20H,6-9,11-12H2,1H3;1-8H | ALWVRGGYAMGDPW-UHFFFAOYSA-N | FC1=CC=C2N=C(N3C=NC=N3)N(C(=O)C2=C1)C1=C(Cl)C=C(Cl)C=C1.CC1=CC(=NN1CC(=O)N1CCC(CC1)C1=NC(=CS1)C1=NOC(C1)C1=C(F)C=CC=C1)C(F)(F)F | C40H31Cl2F5N10O3S | null | null | 1-(4-{4-[5-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl}piperidin-1-yl)-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethan-1-one; 3-(2,4-dichlorophenyl)-6-fluoro-2-(1H-1,2,4-triazol-1-yl)-3,4-dihydroquinazolin-4-one | null | null | null |
InChI=1S/C25H29N5O3/c1-18-6-3-7-20(12-18)14-29-16-22(27-17-29)25(9-5-10-25)24(32)30(19(2)23(31)28-33)15-21-8-4-11-26-13-21/h3-4,6-8,11-13,16-17,19,33H,5,9-10,14-15H2,1-2H3,(H,28,31)/t19-/m1/s1 | ALWWYRBGKMCAOK-LJQANCHMSA-N | C[C@@H](N(CC1=CN=CC=C1)C(=O)C1(CCC1)C1=CN(CC2=CC(C)=CC=C2)C=N1)C(=O)NO | C25H29N5O3 | CC(N(CC1=CN=CC=C1)C(=O)C1(CCC1)C1=CN(CC2=CC(C)=CC=C2)C=N1)C(=O)NO | null | (2R)-N-hydroxy-2-[1-(1-{1-[(3-methylphenyl)methyl]-1H-imidazol-4-yl}cyclobutyl)-N-[(pyridin-3-yl)methyl]formamido]propanamide | null | null | null |
InChI=1S/C22H30Cl2N4O5/c1-13(2)3-8-28-19(29)11-16(20(28)21(30)26-32)22(31)27-6-4-15(5-7-27)33-12-14-9-17(23)25-18(24)10-14/h9-10,13,15-16,20,32H,3-8,11-12H2,1-2H3,(H,26,30)/t16-,20-/m0/s1 | ALXFTXKGWJDANW-JXFKEZNVSA-N | CC(C)CCN1[C@@H]([C@H](CC1=O)C(=O)N1CCC(CC1)OCC1=CC(Cl)=NC(Cl)=C1)C(=O)NO | C22H30Cl2N4O5 | CC(C)CCN1C(C(CC1=O)C(=O)N1CCC(CC1)OCC1=CC(Cl)=NC(Cl)=C1)C(=O)NO | null | (2S,3S)-3-{4-[(2,6-dichloropyridin-4-yl)methoxy]piperidine-1-carbonyl}-N-hydroxy-1-(3-methylbutyl)-5-oxopyrrolidine-2-carboxamide | null | null | null |
InChI=1S/C19H17F3N2O4S/c1-4-15(25)28-13-8-23-24(2)18(26)17(13)16-11-6-5-10(19(20,21)22)7-12(11)27-9-14(16)29-3/h5-8H,4,9H2,1-3H3 | ALXGIKQOWKMVGD-UHFFFAOYSA-N | CCC(=O)OC1=C(C(=O)N(C)N=C1)C1=C(COC2=CC(=CC=C12)C(F)(F)F)SC | C19H17F3N2O4S | null | null | 1-methyl-5-[3-(methylsulfanyl)-7-(trifluoromethyl)-2H-chromen-4-yl]-6-oxo-1,6-dihydropyridazin-4-yl propanoate | null | null | null |
InChI=1S/C23H26N4O2S/c1-23(2,20-5-4-14-30-20)22(29)27(3)15-19(24)16-6-8-17(9-7-16)21(28)26-18-10-12-25-13-11-18/h4-14,19H,15,24H2,1-3H3,(H,25,26,28) | ALXHLMZTKCVGPC-UHFFFAOYSA-N | CC(C)(C1=CC=CS1)C(=O)N(C)CC(C2=CC=C(C=C2)C(=O)NC3=CC=NC=C3)N | C23H26N4O2S | CC(C)(C1=CC=CS1)C(=O)N(C)CC(C2=CC=C(C=C2)C(=O)NC3=CC=NC=C3)N | 4-[1-amino-2-[methyl-(2-methyl-2-thiophen-2-ylpropanoyl)amino]ethyl]-N-pyridin-4-ylbenzamide | 4-{1-amino-2-[N,2-dimethyl-2-(thiophen-2-yl)propanamido]ethyl}-N-(pyridin-4-yl)benzamide | null | {"us":2} | null |
InChI=1S/2C13H13N3O.2ClH.Ni/c2*1-9(10(2)17)15-16-13-12-6-4-3-5-11(12)7-8-14-13;;;/h2*3-8,16H,1-2H3;2*1H;/q;;;;+2/p-2 | ALXHSTQIZGMVSW-UHFFFAOYSA-L | [Cl-].CC(=O)C(C)=[N]1NC2=C3C=CC=CC3=CC=[N]2[Ni++]11[N](NC2=C3C=CC=CC3=CC=[N]12)=C(C)C(C)=O |c:7,9,11,14,16,23,25,27,30,t:32,(7.66,,;13.13,5.14,;13.79,6.53,;15.32,6.67,;12.9,7.8,;13.55,9.19,;8.3,7.39,;8.14,5.86,;6.63,5.54,;5.86,4.21,;6.63,2.87,;5.86,1.54,;4.32,1.54,;3.55,2.87,;4.32,4.21,;3.55,5.54,;4.32,6.87,;5.86,6.87,... | C26H26Cl2N6NiO2 | null | null | null | null | null | null |
InChI=1S/C15H8BrN5OS/c1-2-10-3-4-12(22-15-19-6-9(16)7-20-15)13(21-10)14-18-8-11(5-17)23-14/h2-4,6-8H,1H2 | ALXKCYMVKQQQHX-UHFFFAOYSA-N | BrC1=CN=C(OC2=C(N=C(C=C)C=C2)C2=NC=C(S2)C#N)N=C1 | C15H8BrN5OS | null | null | 2-{3-[(5-bromopyrimidin-2-yl)oxy]-6-ethenylpyridin-2-yl}-1,3-thiazole-5-carbonitrile | null | null | null |
InChI=1S/C13H7BrN6O2S/c1-21-13-19-11(23-20-13)10-9(2-8(14)6-16-10)22-12-17-4-7(3-15)5-18-12/h2,4-6H,1H3 | ALXNSSRQFDFJJK-UHFFFAOYSA-N | COC1=NSC(=N1)C1=C(OC2=NC=C(C=N2)C#N)C=C(Br)C=N1 | C13H7BrN6O2S | null | null | 2-{[5-bromo-2-(3-methoxy-1,2,4-thiadiazol-5-yl)pyridin-3-yl]oxy}pyrimidine-5-carbonitrile | null | null | null |
InChI=1S/C7H13NO/c1-2-3-6-4-7(9)5-8-6/h2,6-9H,1,3-5H2/t6-,7-/m1/s1 | ALXOFKXJTYVDEE-RNFRBKRXSA-N | C=CC[C@@H]1C[C@H](CN1)O | C7H13NO | C=CCC1CC(CN1)O | (3R,5R)-5-prop-2-enylpyrrolidin-3-ol | (3R,5R)-5-(prop-2-en-1-yl)pyrrolidin-3-ol | {"alternativeParents":["CHEMONTID:0001661","CHEMONTID:0001897","CHEMONTID:0002228","CHEMONTID:0004139","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000218","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic heteromonocyclic compounds","substituents":["Pyrrolidine","Secondary alcohol... | null | null |
InChI=1S/C17H24BrN3O2/c1-12-19-14-9-6-8-13(18)15(14)21(12)11-7-10-20(5)16(22)23-17(2,3)4/h6,8-9H,7,10-11H2,1-5H3 | ALXRXJGFXFQADT-UHFFFAOYSA-N | CC1=NC2=C(N1CCCN(C)C(=O)OC(C)(C)C)C(=CC=C2)Br | C17H24BrN3O2 | CC1=NC2=C(N1CCCN(C)C(=O)OC(C)(C)C)C(=CC=C2)Br | tert-butyl N-[3-(7-bromo-2-methylbenzimidazol-1-yl)propyl]-N-methylcarbamate | tert-butyl N-[3-(7-bromo-2-methyl-1H-1,3-benzodiazol-1-yl)propyl]-N-methylcarbamate | null | null | null |
InChI=1S/C34H30ClF5N8O5/c1-16-27(50)25(42-15-41-16)30(52)46-8-6-32(7-9-46)20-13-19(20)26-24(32)29(51)48-31(44-28(45-48)17-4-10-53-11-5-17)47(26)14-23(49)43-22-3-2-18(12-21(22)35)33(36,37)34(38,39)40/h2-4,12,15,19-20,50H,5-11,13-14H2,1H3,(H,43,49)/t19-,20+/m1/s1 | ALXSTBILQCPMCC-UXHICEINSA-N | [H][C@@]12C[C@]1([H])C1(CCN(CC1)C(=O)C1=NC=NC(C)=C1O)C1=C2N(CC(=O)NC2=C(Cl)C=C(C=C2)C(F)(F)C(F)(F)F)C2=NC(=NN2C1=O)C1=CCOCC1 | C34H30ClF5N8O5 | [H]C12CC1([H])C1(CCN(CC1)C(=O)C1=NC=NC(C)=C1O)C1=C2N(CC(=O)NC2=C(Cl)C=C(C=C2)C(F)(F)C(F)(F)F)C2=NC(=NN2C1=O)C1=CCOCC1 | null | N-[2-chloro-4-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-[(10'R,12'S)-5'-(3,6-dihydro-2H-pyran-4-yl)-1-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2'-oxo-3',4',6',8'-tetraazaspiro[piperidine-4,13'-tetracyclo[7.4.0.0³,⁷.0¹⁰,¹²]tridecane]-1'(9'),4',6'-trien-8'-yl]acetamide | null | null | null |
InChI=1S/C27H28F2N6O2/c1-4-30-26(36)19-6-5-17(13-21(19)29)18-7-8-20(28)22-23(18)31-14-32-25(22)35-11-9-16(10-12-35)24-33-27(15(2)3)37-34-24/h5-8,13-16H,4,9-12H2,1-3H3,(H,30,36) | ALXVACBUXDGBRW-UHFFFAOYSA-N | CCNC(=O)C1=C(F)C=C(C=C1)C1=CC=C(F)C2=C1N=CN=C2N1CCC(CC1)C1=NOC(=N1)C(C)C | C27H28F2N6O2 | null | null | N-ethyl-2-fluoro-4-(5-fluoro-4-{4-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl}quinazolin-8-yl)benzamide | null | null | null |
InChI=1S/C25H27N5O3S/c1-29-14-20(13-27-29)17-7-5-8-21(11-17)28-23(31)15-30-16-24(34)26-12-19(25(30)32)10-18-6-3-4-9-22(18)33-2/h3-9,11,13-14,19H,10,12,15-16H2,1-2H3,(H,26,34)(H,28,31)/t19-/m1/s1 | ALXWVIVSHDIVLU-LJQANCHMSA-N | COC1=C(C[C@@H]2CNC(=S)CN(CC(=O)NC3=CC=CC(=C3)C3=CN(C)N=C3)C2=O)C=CC=C1 | C25H27N5O3S | null | null | 2-[(6R)-6-[(2-methoxyphenyl)methyl]-7-oxo-3-sulfanylidene-1,4-diazepan-1-yl]-N-[3-(1-methyl-1H-pyrazol-4-yl)phenyl]acetamide | null | null | null |
InChI=1S/C27H48N2O9SSi2/c1-26(2,3)40(8,9)37-20-21(28-39(33,34)24-18-13-12-16-22(24)29(31)32)23(38-41(10,11)27(4,5)6)17-14-15-19-36-25(30)35-7/h12-16,18,21,23,28H,17,19-20H2,1-11H3/b15-14+/t21-,23+/m0/s1 | ALXXDBAHNILYQJ-KCLGYEACSA-N | COC(=O)OC\C=C\C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CO[Si](C)(C)C(C)(C)C)N[S](=O)(=O)C1=C(C=CC=C1)[N](=O)=O | C27H48N2O9SSi2 | COC(=O)OCC=CCC(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)NS(=O)(=O)C1=C(C=CC=C1)N(=O)=O | null | N-[(5R,6S)-5-[(2E)-4-[(methoxycarbonyl)oxy]but-2-en-1-yl]-2,2,3,3,9,9,10,10-octamethyl-4,8-dioxa-3,9-disilaundecan-6-yl]-2-nitrobenzene-1-sulfonamide | null | null | null |
InChI=1S/C66H43N3OS/c1-4-14-44(15-5-1)45-24-30-51(31-25-45)68(54-36-38-56-55-20-10-12-22-62(55)70-63(56)43-54)52-34-28-47(29-35-52)46-26-32-50(33-27-46)67(48-16-6-2-7-17-48)53-37-41-61-60(42-53)58-39-40-59-57-21-11-13-23-64(57)71-66(59)65(58)69(61)49-18-8-3-9-19-49/h1-43H | ALXXKQNLAFYHPM-UHFFFAOYSA-N | C1=CC=C(C=C1)C2=CC=C(C=C2)N(C3=CC=C(C=C3)C4=CC=C(C=C4)N(C5=CC=CC=C5)C6=CC7=C(C=C6)N(C8=C7C=CC9=C8SC1=CC=CC=C91)C1=CC=CC=C1)C1=CC2=C(C=C1)C1=CC=CC=C1O2 | C66H43N3OS | C1=CC=C(C=C1)C2=CC=C(C=C2)N(C3=CC=C(C=C3)C4=CC=C(C=C4)N(C5=CC=CC=C5)C6=CC7=C(C=C6)N(C8=C7C=CC9=C8SC1=CC=CC=C91)C1=CC=CC=C1)C1=CC2=C(C=C1)C1=CC=CC=C1O2 | N-[4-[4-(N-dibenzofuran-3-yl-4-phenylanilino)phenyl]phenyl]-N,12-diphenyl-[1]benzothiolo[2,3-a]carbazol-3-amine | N4-{[1,1'-biphenyl]-4-yl}-N4-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl}-N4'-phenyl-N4'-{20-phenyl-3-thia-20-azapentacyclo[11.7.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-16-yl}-[1,1'-biphenyl]-4,4'-diamine | null | null | null |
InChI=1S/C20H12F6N6O3/c1-31-19(33)32(30-29-31)15-4-2-3-13(21)12(15)9-34-16-7-10(8-27-28-16)11-5-6-14(22)18(17(11)23)35-20(24,25)26/h2-8H,9H2,1H3 | ALYALXXKDVHYTG-UHFFFAOYSA-N | CN1N=NN(C1=O)C1=C(COC2=CC(=CN=N2)C2=C(F)C(OC(F)(F)F)=C(F)C=C2)C(F)=CC=C1 | C20H12F6N6O3 | null | null | 1-{2-[({5-[2,4-difluoro-3-(trifluoromethoxy)phenyl]pyridazin-3-yl}oxy)methyl]-3-fluorophenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C54H36N2O2/c1-33-21-27-41-39-17-9-11-19-47(39)57-53(41)51(33)55(37-13-5-3-6-14-37)45-31-25-35-24-30-44-46(32-26-36-23-29-43(45)49(35)50(36)44)56(38-15-7-4-8-16-38)52-34(2)22-28-42-40-18-10-12-20-48(40)58-54(42)52/h3-32H,1-2H3/i25T,26T | ALYBNMPCPYQEAF-DUZWENJPSA-N | [3H]C1=CC(N(C2=CC=CC=C2)C2=C3OC4=CC=CC=C4C3=CC=C2C)=C2C=CC3=C([3H])C=C(N(C4=CC=CC=C4)C4=C5OC6=CC=CC=C6C5=CC=C4C)C4=CC=C1C2=C34 | C54H36N2O2 | [3H]C1=CC(N(C2=CC=CC=C2)C2=C3OC4=CC=CC=C4C3=CC=C2C)=C2C=CC3=C([3H])C=C(N(C4=CC=CC=C4)C4=C5OC6=CC=CC=C6C5=CC=C4C)C4=CC=C1C2=C34 | null | N1,N6-bis({5-methyl-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-6-yl})-N1,N6-diphenyl(3,8-³H₂)pyrene-1,6-diamine | null | null | null |
InChI=1S/C16H10ClF6NO3/c17-12-5-9(27-16(21,22)23)1-2-10(12)14(7-26-14)11-3-4-24-6-13(11)25-8-15(18,19)20/h1-6H,7-8H2 | ALYDEWZGKXEWPG-UHFFFAOYSA-N | FC(F)(F)COC1=CN=CC=C1C1(CO1)C1=C(Cl)C=C(OC(F)(F)F)C=C1 | C16H10ClF6NO3 | null | null | 4-{2-[2-chloro-4-(trifluoromethoxy)phenyl]oxiran-2-yl}-3-(2,2,2-trifluoroethoxy)pyridine | null | null | null |
InChI=1S/C21H29N2O2.ClH/c1-4-14-13-23(2)10-8-16-20-17(6-5-7-19(20)25-3)22-21(16)18(23)12-15(14)9-11-24;/h4-7,15,18,22,24H,8-13H2,1-3H3;1H/q+1;/p-1/b14-4-;/t15-,18-,23?;/m0./s1 | ALYDFGLCLMMBAY-RWVQAOALSA-M | [Cl-].[H][C@@]12C[C@H](CCO)\C(C[N+]1(C)CCC1=C2NC2=CC=CC(OC)=C12)=C/C | C21H29ClN2O2 | CC=C1C[N+]2(CCC3=C(C2CC1CCO)NC4=C3C(=CC=C4)OC)C.[Cl-] | 2-[(2R,3E,12bS)-3-ethylidene-8-methoxy-5-methyl-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-5-ium-2-yl]ethanol;chloride | (2R,3E,12bS)-3-ethylidene-2-(2-hydroxyethyl)-8-methoxy-5-methyl-1H,2H,3H,4H,5H,6H,7H,12H,12bH-indolo[2,3-a]quinolizin-5-ium chloride | {"alternativeparents":["CHEMONTID:0004196","CHEMONTID:0000138","CHEMONTID:0003899","CHEMONTID:0000128","CHEMONTID:0000195","CHEMONTID:0004225","CHEMONTID:0000090","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000286","CHEMONTID:0003610","CHEMONTID:0003931","CHEMONTID:0004150"],"class":"CHEMONTID:0000211","directp... | null | null |
InChI=1S/C17H15FN2OS/c1-10-6-12-16(7-13(10)18)22-9-11(17(12)21)8-20-15-5-3-2-4-14(15)19/h2-8,20H,9,19H2,1H3/b11-8- | ALYKOSOHHXUQSI-FLIBITNWSA-N | CC1=C(F)C=C2SC\C(=C\NC3=C(N)C=CC=C3)C(=O)C2=C1 | C17H15FN2OS | null | null | (3E)-3-{[(2-aminophenyl)amino]methylidene}-7-fluoro-6-methyl-3,4-dihydro-2H-1-benzothiopyran-4-one | null | null | null |
InChI=1S/C22H16ClF3N6O3S/c23-16-12-28-32(13-16)19-8-9-31(30-20(19)15-3-1-2-14(10-15)11-27)21(33)29-17-4-6-18(7-5-17)36(34,35)22(24,25)26/h1-7,10,12-13,19H,8-9H2,(H,29,33) | ALYRUPMKOAMDIX-UHFFFAOYSA-N | FC(F)(F)[S](=O)(=O)C1=CC=C(NC(=O)N2CCC(N3C=C(Cl)C=N3)C(=N2)C2=CC(=CC=C2)C#N)C=C1 | C22H16ClF3N6O3S | null | null | 4-(4-chloro-1H-pyrazol-1-yl)-3-(3-cyanophenyl)-N-(4-trifluoromethanesulfonylphenyl)-1,4,5,6-tetrahydropyridazine-1-carboxamide | null | null | null |
InChI=1S/C12H15Cl3O3/c1-2-11(6-4-3-5-7-11)18-9-8-17-10(16)12(13,14)15/h1H,3-9H2 | ALYXSABMIDJUHN-UHFFFAOYSA-N | ClC(Cl)(Cl)C(=O)OCCOC1(CCCCC1)C#C | C12H15Cl3O3 | null | null | 2-[(1-ethynylcyclohexyl)oxy]ethyl 2,2,2-trichloroacetate | null | null | null |
InChI=1S/C22H23BrN2O3S/c1-5-8-14-9-7-10-15-12-11-13(6-2)17(16(14)15)18-19(28-22(26)27-4)20(23)24-25(3)21(18)29/h7,9-12H,5-6,8H2,1-4H3 | ALZAXFXNHBNPJO-UHFFFAOYSA-N | CCCC1=CC=CC2=C1C(=C(CC)C=C2)C1=C(OC(=O)OC)C(Br)=NN(C)C1=S | C22H23BrN2O3S | null | null | 3-bromo-5-(2-ethyl-8-propylnaphthalen-1-yl)-1-methyl-6-sulfanylidene-1,6-dihydropyridazin-4-yl methyl carbonate | null | null | null |
InChI=1S/C21H14F3N3/c1-11-6-8-18(25-12(11)2)21-26-17-9-7-13(22)10-14(17)20(27-21)19-15(23)4-3-5-16(19)24/h3-10H,1-2H3 | ALZDGCOULFXKTN-UHFFFAOYSA-N | CC1=CC=C(N=C1C)C1=NC2=C(C=C(F)C=C2)C(=N1)C1=C(F)C=CC=C1F | C21H14F3N3 | null | null | 4-(2,6-difluorophenyl)-2-(5,6-dimethylpyridin-2-yl)-6-fluoroquinazoline | null | null | null |
InChI=1S/C13H6Cl2F4N6O2/c14-5-1-6(15)11(22-10(5)23-3-20-21-4-23)25-8(26)2-7(9(16)17)24(12(18)19)13(25)27/h1-4,9,12H | ALZFMDOUPNNXLN-UHFFFAOYSA-N | FC(F)N1C(=CC(=O)N(C1=O)C1=C(Cl)C=C(Cl)C(=N1)N1C=NN=C1)C(F)F | C13H6Cl2F4N6O2 | null | null | 3-[3,5-dichloro-6-(4H-1,2,4-triazol-4-yl)pyridin-2-yl]-1,6-bis(difluoromethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione | null | null | null |
InChI=1S/C17H20N2O5/c1-2-3-9-14(20)18-11-6-10-15(21)19-16(22)12-7-4-5-8-13(12)24-17(19)23/h4-5,7-8H,2-3,6,9-11H2,1H3,(H,18,20) | ALZHYHHWGOZNQV-UHFFFAOYSA-N | CCCCC(=O)NCCCC(=O)N1C(=O)OC2=CC=CC=C2C1=O | C17H20N2O5 | null | null | N-[4-(2,4-dioxo-3,4-dihydro-2H-1,3-benzoxazin-3-yl)-4-oxobutyl]pentanamide | null | null | null |
InChI=1S/C19H18/c1(2-6-12-18-14-8-4-9-15-18)3-7-13-19-16-10-5-11-17-19/h1-12,14-17H,13H2/b2-1-,7-3+,12-6+ | ALZIGHRHGDHKPD-VUWAMGSSSA-N | C(\C=C\C=C/C=C/C1=CC=CC=C1)C1=CC=CC=C1 | C19H18 | C(C=CC=CC=CC1=CC=CC=C1)C1=CC=CC=C1 | null | [(1E,3Z,5E)-7-phenylhepta-1,3,5-trien-1-yl]benzene | null | null | null |
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