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/C23H22O5S/c1-22(24)21(29(25,26)20-15-9-4-10-16-20)17-23(28-27-22,18-11-5-2-6-12-18)19-13-7-3-8-14-19/h2-16,21,24H,17H2,1H3 | ATCRXDIATWHEQK-UHFFFAOYSA-N | CC1(C(CC(OO1)(C2=CC=CC=C2)C3=CC=CC=C3)S(=O)(=O)C4=CC=CC=C4)O | C23H22O5S | CC1(C(CC(OO1)(C2=CC=CC=C2)C3=CC=CC=C3)S(=O)(=O)C4=CC=CC=C4)O | 4-(benzenesulfonyl)-3-methyl-6,6-diphenyldioxan-3-ol | 4-(benzenesulfonyl)-3-methyl-6,6-diphenyl-1,2-dioxan-3-ol | {"alternativeParents":["CHEMONTID:0004233","CHEMONTID:0001312","CHEMONTID:0000505","CHEMONTID:0003951","CHEMONTID:0004140","CHEMONTID:0000323","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000369","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteromonocyclic compounds","subclass... | null | null |
InChI=1S/C25H20BrN3O2S/c26-20-6-4-5-18(13-20)24(16-28)23(19-9-10-21(15-27)29-17-19)14-25(30)31-11-12-32-22-7-2-1-3-8-22/h1-10,13,17,23-24H,11-12,14H2/t23-,24+/m0/s1 | ATCUORKNVNYIND-UIYJTSPESA-N | BrC1=CC=CC(=C1)[C@@H](C#N)[C@@H](CC(=O)OCCSC1=CC=CC=C1)C1=CN=C(C=C1)C#N | C25H20BrN3O2S | null | null | 2-(phenylsulfanyl)ethyl (3R,4S)-4-(3-bromophenyl)-4-cyano-3-(6-cyanopyridin-3-yl)butanoate | null | null | null |
InChI=1S/C19H18N4O3/c1-13-9-15(11-20-10-13)22-8-7-19(21-22)26-12-17-16(14-5-6-14)3-2-4-18(17)23(24)25/h2-4,7-11,14H,5-6,12H2,1H3 | ATCUYBWTTZCEGD-UHFFFAOYSA-N | CC1=CC(=CN=C1)N1C=CC(OCC2=C(C=CC=C2[N](=O)=O)C2CC2)=N1 | C19H18N4O3 | null | null | 3-{3-[(2-cyclopropyl-6-nitrophenyl)methoxy]-1H-pyrazol-1-yl}-5-methylpyridine | null | null | null |
InChI=1S/C20H15ClN2O3/c1-11-2-4-13(5-3-11)16-10-15(12-6-8-14(21)9-7-12)17-18(24)22-20(25)23-19(17)26-16/h2-10,15H,1H3,(H2,22,23,24,25) | ATCYKJNFWDEHBF-UHFFFAOYSA-N | CC1=CC=C(C=C1)C1=CC(C2=CC=C(Cl)C=C2)C2=C(NC(=O)NC2=O)O1 | C20H15ClN2O3 | null | null | 5-(4-chlorophenyl)-7-(4-methylphenyl)-1H,2H,3H,4H,5H-pyrano[2,3-d]pyrimidine-2,4-dione | null | null | null |
InChI=1S/C16H15F4N9O2S2/c1-9-5-4-6-11(29-15(30)27(2)25-26-29)10(9)8-33-14(32-3)23-22-13(31-16(18,19)20)28-7-12(17)21-24-28/h4-7H,8H2,1-3H3 | ATDBDYLSIWIDHN-UHFFFAOYSA-N | CSC(SCC1=C(C=CC=C1C)N1N=NN(C)C1=O)=NN=C(OC(F)(F)F)N1C=C(F)N=N1 | C16H15F4N9O2S2 | null | null | trifluoromethyl 4-fluoro-N-[({[2-methyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methyl}sulfanyl)(methylsulfanyl)methylidene]-1H-1,2,3-triazole-1-carbohydrazonate | null | null | null |
InChI=1S/C89H126N22O20/c1-8-49(6)74(86(128)108-68(88(130)131)38-47(2)3)110-87(129)75(50(7)112)111-84(126)66(42-54-45-98-59-30-18-16-27-56(54)59)106-82(124)64(40-52-24-13-10-14-25-52)105-81(123)63(39-51-22-11-9-12-23-51)104-79(121)62(33-35-72(116)117)102-78(120)61(32-34-69(92)113)100-71(115)46-99-77(119)67(43-70(93)114)... | ATDFPIXIZJVRPX-UYBXTYGMSA-N | CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@@H](N)CCCNC(N)=N)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(O)=O | C89H126N22O20 | null | null | (2S)-2-[(2S,3S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-3-(1H-indol-3-yl)propanamido]hexanamido]-3-methylbutanamido]-3-carbamoylpropanamido]acetamido}-4-carbamoylbutanamido]-4-carboxybutanamido]-3-phenylpropanamido]-3-ph... | null | null | null |
InChI=1S/C24H22F3N5O4S2/c1-31(2)16-6-4-5-14(11-16)15-7-10-20-29-21(23(32(20)13-15)38(3,35)36)30-22(33)18-12-17(8-9-19(18)28)37(34)24(25,26)27/h4-13H,28H2,1-3H3,(H,30,33) | ATDJANBTMRCGSP-UHFFFAOYSA-N | CN(C)C1=CC=CC(=C1)C1=CN2C(C=C1)=NC(NC(=O)C1=CC(=CC=C1N)[S](=O)C(F)(F)F)=C2[S](C)(=O)=O | C24H22F3N5O4S2 | null | null | 2-amino-N-{6-[3-(dimethylamino)phenyl]-3-methanesulfonylimidazo[1,2-a]pyridin-2-yl}-5-trifluoromethanesulfinylbenzamide | null | null | null |
InChI=1S/C14H18F3O3P/c1-4-19-21(18,20-5-2)10-11(3)12-6-8-13(9-7-12)14(15,16)17/h6-10H,4-5H2,1-3H3/b11-10+ | ATDJDAHYLBGTLY-ZHACJKMWSA-N | CCOP(=O)(/C=C(\C)/C1=CC=C(C=C1)C(F)(F)F)OCC | C14H18F3O3P | CCOP(=O)(C=C(C)C1=CC=C(C=C1)C(F)(F)F)OCC | 1-[(E)-1-diethoxyphosphorylprop-1-en-2-yl]-4-(trifluoromethyl)benzene | diethyl [(1E)-2-[4-(trifluoromethyl)phenyl]prop-1-en-1-yl]phosphonate | {"alternativeParents":["CHEMONTID:0000045","CHEMONTID:0000037","CHEMONTID:0003893","CHEMONTID:0001169","CHEMONTID:0000400","CHEMONTID:0000323","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001027"],"directParent":"CHEMONTID:0004551","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul... | null | null |
InChI=1S/C22H20ClNO2/c1-5-15-9-12(2)20(13(3)10-15)21-18(25)11-16(22(21)26)14(4)17-7-6-8-19(23)24-17/h1,6-10,14,16,21H,11H2,2-4H3 | ATDNNQFUXHHJCZ-UHFFFAOYSA-N | CC(C1CC(=O)C(C1=O)C1=C(C)C=C(C=C1C)C#C)C1=CC=CC(Cl)=N1 | C22H20ClNO2 | CC(C1CC(=O)C(C1=O)C1=C(C)C=C(C=C1C)C#C)C1=CC=CC(Cl)=N1 | null | 4-[1-(6-chloropyridin-2-yl)ethyl]-2-(4-ethynyl-2,6-dimethylphenyl)cyclopentane-1,3-dione | null | null | null |
InChI=1S/C27H21Cl2F3N2O3/c1-2-24(35)19(12-34-15-25(30,31)32)22(16-6-4-3-5-7-16)26(17-8-10-18(28)11-9-17)27(24,36)23-20(29)13-33-14-21(23)37-26/h1,3-11,13-14,19,22,34-36H,12,15H2/t19-,22-,24-,26+,27+/m1/s1 | ATDPMAMUQQGLRA-IVMYZHNFSA-N | O[C@]1(C#C)[C@H](CNCC(F)(F)F)[C@@H](C2=CC=CC=C2)[C@@]2(OC3=CN=CC(Cl)=C3[C@]12O)C1=CC=C(Cl)C=C1 | C27H21Cl2F3N2O3 | null | null | (2S,3S,4S,5S,6R)-12-chloro-6-(4-chlorophenyl)-3-ethynyl-5-phenyl-4-{[(2,2,2-trifluoroethyl)amino]methyl}-7-oxa-10-azatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-triene-2,3-diol | null | null | null |
InChI=1S/C24H23ClF3N5O3S/c1-5-14-8-7-9-18(33-23(34)32(4)30-31-33)16(14)12-35-19-11-17(25)15(10-13(19)3)20-21(37-6-2)29-22(36-20)24(26,27)28/h7-11H,5-6,12H2,1-4H3 | ATDUEDUIAZPYGA-UHFFFAOYSA-N | CCSC1=C(OC(=N1)C(F)(F)F)C1=C(Cl)C=C(OCC2=C(C=CC=C2CC)N2N=NN(C)C2=O)C(C)=C1 | C24H23ClF3N5O3S | CCSC1=C(OC(=N1)C(F)(F)F)C1=C(Cl)C=C(OCC2=C(C=CC=C2CC)N2N=NN(C)C2=O)C(C)=C1 | null | 1-[2-({5-chloro-4-[4-(ethylsulfanyl)-2-(trifluoromethyl)-1,3-oxazol-5-yl]-2-methylphenoxy}methyl)-3-ethylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C25H23F8NS2/c1-15(16-6-2-3-7-16)14-36-21(34-20-11-5-10-19(26)22(20)27)12-13-35-23-17(24(28,29)30)8-4-9-18(23)25(31,32)33/h4-5,8-13,15-16H,2-3,6-7,14H2,1H3/b13-12+,34-21? | ATDUMQSXTKTKBT-JDZMQLJBSA-N | CC(CSC(\C=C\SC1=C(C=CC=C1C(F)(F)F)C(F)(F)F)=NC1=C(F)C(F)=CC=C1)C1CCCC1 | C25H23F8NS2 | null | null | (2E)-3-{[2,6-bis(trifluoromethyl)phenyl]sulfanyl}-1-[(2-cyclopentylpropyl)sulfanyl]-N-(2,3-difluorophenyl)prop-2-en-1-imine | null | null | null |
InChI=1S/C19H11F4N5OS/c20-17(21)11-8-25-19(26-9-11)29-15-12(18(22)23)6-7-24-13(15)14-16(30-28-27-14)10-4-2-1-3-5-10/h1-9,17-18H | ATDWKWPDAMSWHF-UHFFFAOYSA-N | FC(F)C1=CN=C(OC2=C(N=CC=C2C(F)F)C2=C(SN=N2)C2=CC=CC=C2)N=C1 | C19H11F4N5OS | null | null | 5-(difluoromethyl)-2-{[4-(difluoromethyl)-2-(5-phenyl-1,2,3-thiadiazol-4-yl)pyridin-3-yl]oxy}pyrimidine | null | null | null |
InChI=1S/C24H28Cl3NOS2/c1-5-6-7-16(2)17(3)31-24(28-21-13-19(26)12-20(27)14-21)10-11-30-23-9-8-18(25)15-22(23)29-4/h8-17H,5-7H2,1-4H3/b11-10+,28-24? | ATEBIGOKRNPNRO-WPUIQPQASA-N | CCCCC(C)C(C)SC(\C=C\SC1=C(OC)C=C(Cl)C=C1)=NC1=CC(Cl)=CC(Cl)=C1 | C24H28Cl3NOS2 | null | null | (2E)-3-[(4-chloro-2-methoxyphenyl)sulfanyl]-N-(3,5-dichlorophenyl)-1-[(3-methylheptan-2-yl)sulfanyl]prop-2-en-1-imine | null | null | null |
InChI=1S/C13H11BrO/c1-10-6-2-4-8-12(10)15-13-9-5-3-7-11(13)14/h2-9H,1H3 | ATEBZGABNKZVCH-UHFFFAOYSA-N | CC1=C(OC2=C(Br)C=CC=C2)C=CC=C1 | C13H11BrO | CC1=C(OC2=C(Br)C=CC=C2)C=CC=C1 | 1-bromo-2-(2-methylphenoxy)benzene | 1-(2-bromophenoxy)-2-methylbenzene | null | {"ep":1,"us":4,"wo":9} | null |
InChI=1S/C25H31N9O2/c1-14(2)25-31-22(33-36-25)15-5-4-6-18(11-15)30-24(35)20-13-28-23-19(27-3)12-21(32-34(20)23)29-17-9-7-16(26)8-10-17/h4-6,11-14,16-17,27H,7-10,26H2,1-3H3,(H,29,32)(H,30,35)/t16-,17- | ATECOIUXHKWFRE-QAQDUYKDSA-N | CNC1=CC(N[C@H]2CC[C@H](N)CC2)=NN2C(=CN=C12)C(=O)NC1=CC(=CC=C1)C1=NOC(=N1)C(C)C | C25H31N9O2 | null | null | 8-(methylamino)-N-{3-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]phenyl}-6-{[(1r,4r)-4-aminocyclohexyl]amino}imidazo[1,2-b]pyridazine-3-carboxamide | null | {"wo":1,"us":1} | null |
InChI=1S/C7H14O5S/c1-6(2)12-7(9)5-13(10,11)4-3-8/h6,8H,3-5H2,1-2H3 | ATEDDTDLEGROFW-UHFFFAOYSA-N | CC(C)OC(=O)CS(=O)(=O)CCO | C7H14O5S | CC(C)OC(=O)CS(=O)(=O)CCO | propan-2-yl 2-(2-hydroxyethylsulfonyl)acetate | propan-2-yl 2-(2-hydroxyethanesulfonyl)acetate | null | null | null |
InChI=1S/C17H22N6O.ClH/c1-2-5-13(6-3-1)23-17(20-21-22-23)7-4-10-24-14-8-9-15-16(11-14)19-12-18-15;/h8-9,11-13H,1-7,10H2,(H,18,19);1H | ATEHFYZRNCZNKY-UHFFFAOYSA-N | Cl.C(COC1=CC=C2N=CNC2=C1)CC1=NN=NN1C1CCCCC1 | C17H23ClN6O | null | null | 6-[3-(1-cyclohexyl-1H-1,2,3,4-tetrazol-5-yl)propoxy]-1H-1,3-benzodiazole hydrochloride | null | null | null |
InChI=1S/C26H31N9O4/c1-5-33(2)15-24(37)34(3)23-9-6-16(13-28-23)10-22(36)21-11-17(14-29-26(38)39-4)32-35(21)18-7-8-19-20(12-18)30-31-25(19)27/h6-9,11-13H,5,10,14-15H2,1-4H3,(H,29,38)(H3,27,30,31) | ATEHJYAHFZSBPO-UHFFFAOYSA-N | CCN(C)CC(=O)N(C)C1=NC=C(CC(=O)C2=CC(CNC(=O)OC)=NN2C2=CC=C3C(N)=NNC3=C2)C=C1 | C26H31N9O4 | null | null | methyl N-{[1-(3-amino-1H-indazol-6-yl)-5-[2-(6-{2-[ethyl(methyl)amino]-N-methylacetamido}pyridin-3-yl)acetyl]-1H-pyrazol-3-yl]methyl}carbamate | null | null | null |
InChI=1S/C17H14N2O5/c1-24-17(21)15(18-16(20)13-7-3-2-4-8-13)11-12-6-5-9-14(10-12)19(22)23/h2-11H,1H3,(H,18,20)/b15-11- | ATELJVKHFJKBML-PTNGSMBKSA-N | COC(=O)/C(=C/C1=CC(=CC=C1)[N+](=O)[O-])/NC(=O)C2=CC=CC=C2 | C17H14N2O5 | COC(=O)C(=CC1=CC(=CC=C1)[N+](=O)[O-])NC(=O)C2=CC=CC=C2 | methyl (Z)-2-benzamido-3-(3-nitrophenyl)prop-2-enoate | methyl (2Z)-3-(3-nitrophenyl)-2-(phenylformamido)prop-2-enoate | {"alternativeParents":["CHEMONTID:0001189","CHEMONTID:0003480","CHEMONTID:0000036","CHEMONTID:0000321","CHEMONTID:0004612","CHEMONTID:0000324","CHEMONTID:0003416","CHEMONTID:0003626","CHEMONTID:0001663","CHEMONTID:0001508","CHEMONTID:0001137","CHEMONTID:0003633","CHEMONTID:0000278","CHEMONTID:0004557","CHEMONTID:000415... | null | null |
InChI=1S/C24H23N9O4S/c25-22(34)17-5-1-2-6-19(17)33-21(14-18(28-33)23-26-29-30-27-23)24(35)31-11-9-15-7-8-16(13-20(15)31)32-10-3-4-12-38(32,36)37/h1-2,5-8,13-14H,3-4,9-12H2,(H2,25,34)(H,26,27,29,30) | ATERIPJPQGLKSC-UHFFFAOYSA-N | NC(=O)C1=C(C=CC=C1)N1N=C(C=C1C(=O)N1CCC2=CC=C(C=C12)N1CCCC[S]1(=O)=O)C1=NN=NN1 | C24H23N9O4S | null | null | 2-{5-[6-(1,1-dioxo-1λ⁶,2-thiazinan-2-yl)-2,3-dihydro-1H-indole-1-carbonyl]-3-(1H-1,2,3,4-tetrazol-5-yl)-1H-pyrazol-1-yl}benzamide | null | null | null |
InChI=1S/C7H8OS2/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H2 | ATEVQEIRKXOSEP-UHFFFAOYSA-N | C1CCC2=C(C1)SC(=O)S2 | C7H8OS2 | C1CCC2=C(C1)SC(=O)S2 | 4,5,6,7-tetrahydro-1,3-benzodithiol-2-one | 4,5,6,7-tetrahydro-2H-1,3-benzodithiol-2-one | {"alternativeParents":["CHEMONTID:0003625","CHEMONTID:0000323","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0004144","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteropolycyclic compounds","substituents":["Heteroaromatic compound","Dithiole","1,3-dithiole","... | null | null |
InChI=1S/C18H13F3N.HI/c19-18(20,21)14-7-5-13-6-8-16-15-4-2-1-3-12(15)9-10-22(16)17(13)11-14;/h1-8,11H,9-10H2;1H/q+1;/p-1 | ATEYFPOXJMSXSA-UHFFFAOYSA-M | [I-].FC(F)(F)C1=CC2=[N+]3CCC4=CC=CC=C4C3=CC=C2C=C1 | C18H13F3IN | [I-].FC(F)(F)C1=CC2=[N+]3CCC4=CC=CC=C4C3=CC=C2C=C1 | null | 3-(trifluoromethyl)-6H,7H-5λ⁵-quinolino[2,1-a]isoquinolin-5-ylium iodide | null | null | null |
InChI=1S/C18H20N4O2/c1-3-10-24-16-9-5-8-15(20-16)18(23)22(2)12-14-7-4-6-13-11-19-21-17(13)14/h4-9,11H,3,10,12H2,1-2H3,(H,19,21) | ATEYUEWJHNHZNN-UHFFFAOYSA-N | CCCOC1=CC=CC(=N1)C(=O)N(C)CC2=CC=CC3=C2NN=C3 | C18H20N4O2 | CCCOC1=CC=CC(=N1)C(=O)N(C)CC2=CC=CC3=C2NN=C3 | N-(1H-indazol-7-ylmethyl)-N-methyl-6-propoxypyridine-2-carboxamide | N-[(1H-indazol-7-yl)methyl]-N-methyl-6-propoxypyridine-2-carboxamide | null | null | null |
InChI=1S/C24H22ClFN4O3/c1-13-9-22(20(25)10-17(13)18-11-33-23(26)14(18)2)32-12-19-16(15-7-8-15)5-4-6-21(19)30-24(31)29(3)27-28-30/h4-6,9-11,15H,7-8,12H2,1-3H3 | ATEZVZKECAGLCL-UHFFFAOYSA-N | CN1N=NN(C1=O)C1=C(COC2=C(Cl)C=C(C3=COC(F)=C3C)C(C)=C2)C(=CC=C1)C1CC1 | C24H22ClFN4O3 | null | null | 1-(2-{[2-chloro-4-(5-fluoro-4-methylfuran-3-yl)-5-methylphenoxy]methyl}-3-cyclopropylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C24H24FN5O3/c1-3-32-21-7-5-4-6-18(21)16-12-22(26-13-16)33-14-19-17(15-8-9-15)10-11-20(25)23(19)30-24(31)29(2)27-28-30/h4-7,10-13,15,26H,3,8-9,14H2,1-2H3 | ATFBNKWNWRVGNM-UHFFFAOYSA-N | CCOC1=C(C=CC=C1)C1=CNC(OCC2=C(N3N=NN(C)C3=O)C(F)=CC=C2C2CC2)=C1 | C24H24FN5O3 | null | null | 1-[3-cyclopropyl-2-({[4-(2-ethoxyphenyl)-1H-pyrrol-2-yl]oxy}methyl)-6-fluorophenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C15H27N3/c1-12(2)16-15-13(10-17(3)4)8-7-9-14(15)11-18(5)6/h7-9,12,16H,10-11H2,1-6H3 | ATFFYWPTLOEXHY-UHFFFAOYSA-N | CC(C)NC1=C(CN(C)C)C=CC=C1CN(C)C | C15H27N3 | null | null | 2,6-bis[(dimethylamino)methyl]-N-(propan-2-yl)aniline | null | null | null |
InChI=1S/C19H24N2O8/c1-18(2)11(6-7-19(18,3)17(26)27)15(23)20-12(16(24)25)8-10-4-5-14(22)13(9-10)21(28)29/h4-5,9,11-12,22H,6-8H2,1-3H3,(H,20,23)(H,24,25)(H,26,27)/t11-,12+,19+/m1/s1 | ATFGFUOFBPDEFC-UFYHVXEKSA-N | CC1(C)[C@H](CC[C@@]1(C)C(O)=O)C(=O)N[C@@H](CC1=CC(=C(O)C=C1)[N](=O)=O)C(O)=O | C19H24N2O8 | CC1(C)C(CCC1(C)C(O)=O)C(=O)NC(CC1=CC(=C(O)C=C1)N(=O)=O)C(O)=O | null | (1R,3S)-3-{[(1S)-1-carboxy-2-(4-hydroxy-3-nitrophenyl)ethyl]carbamoyl}-1,2,2-trimethylcyclopentane-1-carboxylic acid | null | null | null |
InChI=1S/C20H22F3N3O4S/c1-13-3-5-17(9-15(13)10-19(27)28)31(29,30)25-7-8-26(14(2)12-25)18-6-4-16(11-24-18)20(21,22)23/h3-6,9,11,14H,7-8,10,12H2,1-2H3,(H,27,28) | ATFGGMADQIURPT-UHFFFAOYSA-N | CC1CN(CCN1C1=CC=C(C=N1)C(F)(F)F)[S](=O)(=O)C1=CC(CC(O)=O)=C(C)C=C1 | C20H22F3N3O4S | CC1CN(CCN1C2=NC=C(C=C2)C(F)(F)F)S(=O)(=O)C3=CC(=C(C=C3)C)CC(=O)O | 2-[2-methyl-5-[3-methyl-4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]sulfonylphenyl]acetic acid | 2-[2-methyl-5-({3-methyl-4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}sulfonyl)phenyl]acetic acid | {"intermediateNodes":["CHEMONTID:0003276","CHEMONTID:0004517"],"alternativeParents":["CHEMONTID:0003359","CHEMONTID:0001976","CHEMONTID:0000031","CHEMONTID:0004233","CHEMONTID:0003901","CHEMONTID:0000283","CHEMONTID:0003886","CHEMONTID:0001585","CHEMONTID:0001157","CHEMONTID:0004144","CHEMONTID:0004176","CHEMONTID:0001... | {"jp":1,"wo":1,"cn":1,"ca":1,"us":1} | null |
InChI=1S/C22H17F3N4O3S/c23-22(24,25)21-27-19(29-32-21)16-9-6-15(7-10-16)8-11-18(14-26)28-31-12-13-33-20(30)17-4-2-1-3-5-17/h1-7,9-10H,8,11-13H2 | ATFGKYWNEAFZFU-UHFFFAOYSA-N | FC(F)(F)C1=NC(=NO1)C1=CC=C(CCC(=NOCCSC(=O)C2=CC=CC=C2)C#N)C=C1 | C22H17F3N4O3S | null | null | N-phenyl-3-{4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl}propanecarbonimidoyl cyanide | null | null | null |
InChI=1S/C20H13F3N6O4/c1-28-17(33-20(21,22)23)8-15(27-28)18-16(32-19-25-10-14(11-26-19)29(30)31)7-13(9-24-18)12-5-3-2-4-6-12/h2-11H,1H3 | ATFHDJLCHGPAEW-UHFFFAOYSA-N | CN1N=C(C=C1OC(F)(F)F)C1=C(OC2=NC=C(C=N2)[N](=O)=O)C=C(C=N1)C1=CC=CC=C1 | C20H13F3N6O4 | null | null | 2-({2-[1-methyl-5-(trifluoromethoxy)-1H-pyrazol-3-yl]-5-phenylpyridin-3-yl}oxy)-5-nitropyrimidine | null | null | null |
InChI=1S/C19H11Cl2N3/c20-14-11-15(12-7-3-1-4-8-12)22-18-16(13-9-5-2-6-10-13)23-19(21)24-17(14)18/h1-11H | ATFNCSVTUATFFY-UHFFFAOYSA-N | ClC1=NC2=C(N=C(C=C2Cl)C2=CC=CC=C2)C(=N1)C1=CC=CC=C1 | C19H11Cl2N3 | C1=CC=C(C=C1)C2=NC3=C(C(=C2)Cl)N=C(N=C3C4=CC=CC=C4)Cl | 2,8-dichloro-4,6-diphenylpyrido[3,2-d]pyrimidine | 2,8-dichloro-4,6-diphenylpyrido[3,2-d]pyrimidine | {"alternativeParents":["CHEMONTID:0002317","CHEMONTID:0001859","CHEMONTID:0004531","CHEMONTID:0002279","CHEMONTID:0001030","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001516","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002308","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul... | null | null |
InChI=1S/C18H16Cl2N2O3S/c1-3-10-6-13(19)12(14-4-5-16(20)22-21-14)7-11(10)17-15(23)8-26(25)9(2)18(17)24/h4-7,9,24H,3,8H2,1-2H3 | ATFQQQJJIVAMEG-UHFFFAOYSA-N | CCC1=C(C=C(C(Cl)=C1)C1=CC=C(Cl)N=N1)C1=C(O)C(C)[S](=O)CC1=O | C18H16Cl2N2O3S | null | null | 4-[4-chloro-5-(6-chloropyridazin-3-yl)-2-ethylphenyl]-5-hydroxy-6-methyl-3,6-dihydro-2H-1λ⁴-thiopyran-1,3-dione | null | null | null |
InChI=1S/C26H24FN5O3/c27-22-11-9-20(10-12-22)26(34)28-16-23-17-32(31-29-23)24(15-25(33)30-35)14-18-5-4-8-21(13-18)19-6-2-1-3-7-19/h1-13,17,24,35H,14-16H2,(H,28,34)(H,30,33)/t24-/m1/s1 | ATFWKQZRMXKEHY-XMMPIXPASA-N | C1=CC=C(C=C1)C2=CC=CC(=C2)C[C@H](CC(=O)NO)N3C=C(N=N3)CNC(=O)C4=CC=C(C=C4)F | C26H24FN5O3 | C1=CC=C(C=C1)C2=CC=CC(=C2)CC(CC(=O)NO)N3C=C(N=N3)CNC(=O)C4=CC=C(C=C4)F | 4-fluoro-N-[[1-[(2R)-4-(hydroxyamino)-4-oxo-1-(3-phenylphenyl)butan-2-yl]triazol-4-yl]methyl]benzamide | N-({1-[(2R)-1-{[1,1'-biphenyl]-3-yl}-3-(hydroxycarbamoyl)propan-2-yl]-1H-1,2,3-triazol-4-yl}methyl)-4-fluorobenzamide | null | null | null |
InChI=1S/C30H32N2O5S/c1-6-15-36-26-10-9-23(17-27(26)35-5)25-18-38-29(31-25)22-11-13-32(14-12-22)30(34)28(37-21(4)33)24-16-19(2)7-8-20(24)3/h1,7-10,16-18,22,28H,11-15H2,2-5H3 | ATFYTEDEZVBQKU-UHFFFAOYSA-N | COC1=C(OCC#C)C=CC(=C1)C1=CSC(=N1)C1CCN(CC1)C(=O)C(OC(C)=O)C1=C(C)C=CC(C)=C1 | C30H32N2O5S | null | null | 1-(2,5-dimethylphenyl)-2-(4-{4-[3-methoxy-4-(prop-2-yn-1-yloxy)phenyl]-1,3-thiazol-2-yl}piperidin-1-yl)-2-oxoethyl acetate | null | null | null |
InChI=1S/C18H26N6O7S2/c1-11(2)24(12(3)4)33(28,29)14-10-8-7-9-13(14)32(26,27)23-16(25)19-15-20-17(30-5)22-18(21-15)31-6/h7-12H,1-6H3,(H2,19,20,21,22,23,25) | ATFZNFLTHJGJRH-UHFFFAOYSA-N | COC1=NC(OC)=NC(NC(=O)N[S](=O)(=O)C2=C(C=CC=C2)[S](=O)(=O)N(C(C)C)C(C)C)=N1 | C18H26N6O7S2 | COC1=NC(OC)=NC(NC(=O)NS(=O)(=O)C2=C(C=CC=C2)S(=O)(=O)N(C(C)C)C(C)C)=N1 | null | 1-{2-[bis(propan-2-yl)sulfamoyl]benzenesulfonyl}-3-(4,6-dimethoxy-1,3,5-triazin-2-yl)urea | null | null | null |
InChI=1S/C22H27N3O3/c1-15(26)25(12-11-16-14-23-18-9-6-5-8-17(16)18)20(19-10-7-13-28-19)21(27)24-22(2,3)4/h5-10,13-14,20,23H,11-12H2,1-4H3,(H,24,27) | ATGDVYILYWAUKS-UHFFFAOYSA-N | CC(=O)N(CCC1=CNC2=CC=CC=C12)C(C(=O)NC(C)(C)C)C1=CC=CO1 | C22H27N3O3 | null | null | N-tert-butyl-2-(furan-2-yl)-2-{N-[2-(1H-indol-3-yl)ethyl]acetamido}acetamide | null | null | null |
InChI=1S/C23H20N2O4S/c1-7-14-10-11-15-17(12-14)30-16(8-2)18(15)19-20(29-23(27)13(4)5)21(28-9-3)24-25(6)22(19)26/h1-2,10-13H,9H2,3-6H3 | ATGGMSODAQXYSF-UHFFFAOYSA-N | CCOC1=NN(C)C(=O)C(C2=C(SC3=CC(=CC=C23)C#C)C#C)=C1OC(=O)C(C)C | C23H20N2O4S | null | null | 5-(2,6-diethynyl-1-benzothiophen-3-yl)-3-ethoxy-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl 2-methylpropanoate | null | null | null |
InChI=1S/C23H37NO5P/c1-7-27-22(25)13-11-10-12-16-24-18(4)23(5,6)20-17-19(14-15-21(20)24)30(26,28-8-2)29-9-3/h14-15,17H,7-13,16H2,1-6H3/q+1 | ATGJFASENYYKCQ-UHFFFAOYSA-N | CCOC(=O)CCCCC[N+]1=C(C)C(C)(C)C2=CC(=CC=C12)[P](=O)(OCC)OCC | C23H37NO5P | null | null | 5-(diethoxyphosphoryl)-1-(6-ethoxy-6-oxohexyl)-2,3,3-trimethyl-3H-indol-1-ium | null | null | null |
InChI=1S/C17H18O5/c1-17(2)21-12-5-4-10(6-13(12)22-17)11-7-14(18-3)16-15(8-11)19-9-20-16/h4-8,12-13H,9H2,1-3H3/t12-,13+/m1/s1 | ATGJLJBQWQFSSB-QWAQRTLVSA-N | [H][C@]12OC(C)(C)O[C@@]1([H])C=C(C=C2)C1=CC(OC)=C2OCOC2=C1 | C17H18O5 | null | null | 6-[(3aS,7aR)-2,2-dimethyl-3a,7a-dihydro-2H-1,3-benzodioxol-5-yl]-4-methoxy-2H-1,3-benzodioxole | null | null | null |
InChI=1S/C14H12FN5O2S2/c1-9-6-16-14(17-7-9)23-10-4-3-5-11(24(2,21)22)13(10)20-18-8-12(15)19-20/h3-8H,1-2H3 | ATGJPWUPEWGGTK-UHFFFAOYSA-N | CC1=CN=C(SC2=C(N3N=CC(F)=N3)C(=CC=C2)[S](C)(=O)=O)N=C1 | C14H12FN5O2S2 | null | null | 2-{[2-(4-fluoro-2H-1,2,3-triazol-2-yl)-3-methanesulfonylphenyl]sulfanyl}-5-methylpyrimidine | null | null | null |
InChI=1S/C21H22N6O/c1-13-8-14(10-22)9-18(28)20(13)16-5-6-17-21(25-16)26-19(11-23-17)24-15-4-3-7-27(2)12-15/h5-6,8-9,11,15,28H,3-4,7,12H2,1-2H3,(H,24,25,26)/t15-/m1/s1 | ATGLAZINRPCQJN-OAHLLOKOSA-N | CN1CCC[C@H](C1)NC1=NC2=C(C=CC(=N2)C2=C(C)C=C(C=C2O)C#N)N=C1 | C21H22N6O | CN1CCCC(C1)NC1=NC2=C(C=CC(=N2)C2=C(C)C=C(C=C2O)C#N)N=C1 | null | 3-hydroxy-5-methyl-4-(3-{[(3R)-1-methylpiperidin-3-yl]amino}pyrido[2,3-b]pyrazin-6-yl)benzonitrile | null | null | null |
InChI=1S/C26H21F5O5/c1-2-34-12-25-10-9-17(36-25)20-21(25)23(33)19(22(20)32)15-8-7-13(11-18(15)35-24(27)28)14-5-3-4-6-16(14)26(29,30)31/h3-11,17,20-21,24,32H,2,12H2,1H3 | ATGMVTPQFLOURQ-UHFFFAOYSA-N | CCOCC12OC(C=C1)C1C2C(=O)C(=C1O)C1=C(OC(F)F)C=C(C=C1)C1=C(C=CC=C1)C(F)(F)F | C26H21F5O5 | null | null | 4-[3-(difluoromethoxy)-2'-(trifluoromethyl)-[1,1'-biphenyl]-4-yl]-1-(ethoxymethyl)-5-hydroxy-10-oxatricyclo[5.2.1.0²,⁶]deca-4,8-dien-3-one | null | null | null |
InChI=1S/C18H15N.C6H3N3O7/c1-11-7-8-14-13(9-11)10-12(2)18-17(14)15-5-3-4-6-16(15)19-18;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h3-10,19H,1-2H3;1-2,10H | ATGRYOOPSNKDBC-UHFFFAOYSA-N | OC1=C(C=C(C=C1[N](=O)=O)[N](=O)=O)[N](=O)=O.CC1=CC=C2C3=C(NC4=CC=CC=C34)C(C)=CC2=C1 | C24H18N4O7 | null | null | 2,4,6-trinitrophenol; 3,6-dimethyl-7H-benzo[c]carbazole | null | null | null |
InChI=1S/C25H24O2/c26-21-13-12-18-15-20(11-10-19(18)16-21)25-23(14-9-17-5-1-2-6-17)22-7-3-4-8-24(22)27-25/h3-4,7-8,10-13,15-17,26H,1-2,5-6,9,14H2 | ATGUVUKHLPOTBS-UHFFFAOYSA-N | C1CCC(C1)CCC2=C(OC3=CC=CC=C32)C4=CC5=C(C=C4)C=C(C=C5)O | C25H24O2 | C1CCC(C1)CCC2=C(OC3=CC=CC=C32)C4=CC5=C(C=C4)C=C(C=C5)O | 6-[3-(2-cyclopentylethyl)-1-benzofuran-2-yl]naphthalen-2-ol | 6-[3-(2-cyclopentylethyl)-1-benzofuran-2-yl]naphthalen-2-ol | {"alternativeParents":["CHEMONTID:0002441","CHEMONTID:0000301","CHEMONTID:0004646","CHEMONTID:0004144","CHEMONTID:0000076","CHEMONTID:0004140","CHEMONTID:0000323","CHEMONTID:0004150"],"directParent":"CHEMONTID:0003405","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteropolycyclic ... | {"ca":1,"jp":2,"tw":1,"us":2,"wo":1} | null |
InChI=1S/C12H9ClFNO/c13-7-11-8-16-12(15-11)6-3-9-1-4-10(14)5-2-9/h1-6,8H,7H2/b6-3+ | ATGVBTUXQAKFGX-ZZXKWVIFSA-N | FC1=CC=C(\C=C\C2=NC(CCl)=CO2)C=C1 | C12H9ClFNO | FC1=CC=C(C=CC2=NC(CCl)=CO2)C=C1 | 4-(chloromethyl)-2-[(E)-2-(4-fluorophenyl)ethenyl]-1,3-oxazole | 4-(chloromethyl)-2-[(E)-2-(4-fluorophenyl)ethenyl]-1,3-oxazole | null | {"no":3,"jp":3,"wo":1,"ep":5,"ca":1,"us":9} | null |
InChI=1S/C14H9NOS2/c16-13-12(18-14(17)15-13)8-9-5-6-10-3-1-2-4-11(10)7-9/h1-8H,(H,15,16,17)/b12-8- | ATGWUPYXIYFRKP-WQLSENKSSA-N | O=C1NC(=S)S\C1=C/C1=CC2=C(C=CC=C2)C=C1 | C14H9NOS2 | O=C1NC(=S)S/C1=C\c1ccc2ccccc2c1 | (5Z)-5-(naphthalen-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one | (5Z)-5-[(naphthalen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one | {"intermediateNodes":[],"alternativeParents":["CHEMONTID:0001923","CHEMONTID:0004722","CHEMONTID:0000265","CHEMONTID:0004139","CHEMONTID:0000004","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"substituents":["Naphthalene","Thiazolidinethione","Cyclic dithiocarbamic acid ester","Thiazo... | {"in":1,"wo":6,"ep":8,"us":8} | null |
InChI=1S/C23H22BrClF3N3O3/c1-4-33-22-20(24)21(30-31(22)3)14-8-9-18(16(10-14)23(26,27)28)34-12-15-13(11-19(32)29-2)6-5-7-17(15)25/h5-10H,4,11-12H2,1-3H3,(H,29,32) | ATGYWCYUAYVQIR-UHFFFAOYSA-N | CCOC1=C(Br)C(=NN1C)C1=CC(=C(OCC2=C(CC(=O)NC)C=CC=C2Cl)C=C1)C(F)(F)F | C23H22BrClF3N3O3 | null | null | 2-(2-{[4-(4-bromo-5-ethoxy-1-methyl-1H-pyrazol-3-yl)-2-(trifluoromethyl)phenoxy]methyl}-3-chlorophenyl)-N-methylacetamide | null | null | null |
InChI=1S/C22H18F9NO2/c23-20(24,25)14-5-3-12(4-6-14)18-16(19(33)34)2-1-9-32(18)11-13-10-15(21(26,27)28)7-8-17(13)22(29,30)31/h3-8,10,16,18H,1-2,9,11H2,(H,33,34)/t16-,18-/m0/s1 | ATHAMECAJAUZOS-AWMLGPFDSA-N | OC(=O)[C@H]1CCCN(CC2=C(C=CC(=C2)C(F)(F)F)C(F)(F)F)[C@H]1C1=CC=C(C=C1)C(F)(F)F | C22H18F9NO2 | OC(=O)C1CCCN(CC2=C(C=CC(=C2)C(F)(F)F)C(F)(F)F)C1C1=CC=C(C=C1)C(F)(F)F | (2R,3S)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid | (2R,3S)-1-{[2,5-bis(trifluoromethyl)phenyl]methyl}-2-[4-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid | {"alternativeParents":["CHEMONTID:0000303","CHEMONTID:0004551","CHEMONTID:0002411","CHEMONTID:0002673","CHEMONTID:0000185","CHEMONTID:0003899","CHEMONTID:0004176","CHEMONTID:0002239","CHEMONTID:0001137","CHEMONTID:0001205","CHEMONTID:0004139","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:000183... | {"ep":1,"us":2} | null |
InChI=1S/C21H20O2S/c1-4-15-11-17(16-7-5-13(2)6-8-16)9-10-18(15)20-19(22)12-24-14(3)21(20)23/h4-11,14,23H,1,12H2,2-3H3 | ATHBTQRRZARFQH-UHFFFAOYSA-N | CC1SCC(=O)C(=C1O)C1=C(C=C)C=C(C=C1)C1=CC=C(C)C=C1 | C21H20O2S | null | null | 4-{3-ethenyl-4'-methyl-[1,1'-biphenyl]-4-yl}-5-hydroxy-6-methyl-3,6-dihydro-2H-thiopyran-3-one | null | null | null |
InChI=1S/C37H70O3S4Si/c1-26-18-20-37(38-31(26)17-15-29(4)36(9)43-24-13-25-44-36)21-19-28(3)33(39-37)27(2)14-16-32(40-45(10,11)35(6,7)8)30(5)34-41-22-12-23-42-34/h26-34H,12-25H2,1-11H3/t26-,27-,28+,29+,30+,31+,32+,33+,37-/m1/s1 | ATHCOGCAAFAYLT-BQYQDJOBSA-N | C[C@@H]1CC[C@@]2(CC[C@@H]([C@@H](O2)[C@H](C)CC[C@@H]([C@H](C)C3SCCCS3)O[Si](C)(C)C(C)(C)C)C)O[C@H]1CC[C@H](C)C4(SCCCS4)C | C37H70O3S4Si | CC1CCC2(CCC(C(O2)C(C)CCC(C(C)C3SCCCS3)O[Si](C)(C)C(C)(C)C)C)OC1CCC(C)C4(SCCCS4)C | tert-butyl-[(2S,3S,6R)-6-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-(2-methyl-1,3-dithian-2-yl)butyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-2-(1,3-dithian-2-yl)heptan-3-yl]oxy-dimethylsilane | tert-butyl({[(2S,3S,6R)-6-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-(2-methyl-1,3-dithian-2-yl)butyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-2-(1,3-dithian-2-yl)heptan-3-yl]oxy})dimethylsilane | {"alternativeParents":["CHEMONTID:0004472","CHEMONTID:0002012","CHEMONTID:0001863","CHEMONTID:0004479","CHEMONTID:0003200","CHEMONTID:0004140","CHEMONTID:0003998","CHEMONTID:0003862","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002133","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Alipha... | null | null |
InChI=1S/2C8H8N2O.2C8H8O2.Cu/c2*11-5-8-9-6-3-1-2-4-7(6)10-8;2*1-6-3-2-4-7(5-6)8(9)10;/h2*1-4,9,11H,5H2;2*2-5H,1H3,(H,9,10);/q;;;;+2/p-2 | ATHDNNOBHIOBEZ-UHFFFAOYSA-L | CC1=CC=CC(=C1)C(=O)[O-][Cu++]12([OH]CC3=[N]1C1=CC=CC=C1N3)([OH]CC1=[N]2C2=CC=CC=C2N1)[O-]C(=O)C1=CC(C)=CC=C1 |c:3,5,14,19,21,28,33,35,46,48,t:1,17,31,43,(16.03,1,;15.16,1.51,;15.16,2.61,;14.21,3.16,;13.25,2.61,;13.25,1.51,;14.21,.96,;12.36,1.02,;12.36,,;8.68,3.14,;6.65,3.14,;7.98,2.36,;7.98,.81,;5.32,.81,;5.32,2.36,;2.... | C32H30CuN4O6 | null | null | null | null | null | null |
InChI=1S/C21H28Cl2N4O/c1-6-15(10-13(2)3)17-18(21(23)27-26-20(17)22)19-14(4)11-16(12-25-19)28-9-7-8-24-5/h6,11-13,24H,7-10H2,1-5H3 | ATHFDDXPPNWFPD-UHFFFAOYSA-N | CNCCCOC1=CC(C)=C(N=C1)C1=C(Cl)N=NC(Cl)=C1C(CC(C)C)=CC | C21H28Cl2N4O | null | null | [3-({6-[3,6-dichloro-5-(5-methylhex-2-en-3-yl)pyridazin-4-yl]-5-methylpyridin-3-yl}oxy)propyl](methyl)amine | null | null | null |
InChI=1S/C19H27F4N3O2/c1-18(2,3)28-17(27)24-12-10-14(19(21,22)23)16(20)15(11-12)26(5)13-6-8-25(4)9-7-13/h10-11,13H,6-9H2,1-5H3,(H,24,27) | ATHQUJLEKQQKAT-UHFFFAOYSA-N | CN(C1CCN(C)CC1)C1=CC(NC(=O)OC(C)(C)C)=CC(=C1F)C(F)(F)F | C19H27F4N3O2 | null | null | tert-butyl N-{4-fluoro-3-[methyl(1-methylpiperidin-4-yl)amino]-5-(trifluoromethyl)phenyl}carbamate | null | null | null |
InChI=1S/C23H19FO/c1-2-3-19-10-15-22(23(24)16-19)20-11-6-17(7-12-20)4-5-18-8-13-21(25)14-9-18/h6-16,25H,2-3H2,1H3 | ATHSGMBZILMXMJ-UHFFFAOYSA-N | CCCC1=CC(=C(C=C1)C2=CC=C(C=C2)C#CC3=CC=C(C=C3)O)F | C23H19FO | CCCC1=CC(=C(C=C1)C2=CC=C(C=C2)C#CC3=CC=C(C=C3)O)F | 4-[2-[4-(2-fluoro-4-propylphenyl)phenyl]ethynyl]phenol | 4-(2-{2'-fluoro-4'-propyl-[1,1'-biphenyl]-4-yl}ethynyl)phenol | null | {"jp":2} | null |
InChI=1S/C14H11F2N3O5S/c1-7(20)9-5-8(3-4-10(9)19(23)24)25-18-12(21)6-11(13(15)16)17(2)14(18)22/h3-6,13H,1-2H3 | ATHWEBSCSWGAJW-UHFFFAOYSA-N | CN1C(=O)N(SC2=CC(C(C)=O)=C(C=C2)[N](=O)=O)C(=O)C=C1C(F)F | C14H11F2N3O5S | CN1C(=O)N(SC2=CC(C(C)=O)=C(C=C2)N(=O)=O)C(=O)C=C1C(F)F | null | 3-[(3-acetyl-4-nitrophenyl)sulfanyl]-6-(difluoromethyl)-1-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione | null | null | null |
InChI=1S/C25H28N4O3S/c1-15-23(27-28-25(30)33-15)17-6-10-20-16(13-17)5-4-12-29(20)24(26-19-8-9-19)18-7-11-21(31-2)22(14-18)32-3/h6-7,10-11,13-15,19H,4-5,8-9,12H2,1-3H3,(H,28,30) | ATHWRJLUDTXSFM-UHFFFAOYSA-N | COC1=C(OC)C=C(C=C1)C(=NC1CC1)N1CCCC2=CC(=CC=C12)C1=NNC(=O)SC1C | C25H28N4O3S | CC1C(=NNC(=O)S1)C2=CC3=C(C=C2)N(CCC3)C(=NC4CC4)C5=CC(=C(C=C5)OC)OC | 5-[1-[N-cyclopropyl-C-(3,4-dimethoxyphenyl)carbonimidoyl]-3,4-dihydro-2H-quinolin-6-yl]-6-methyl-3,6-dihydro-1,3,4-thiadiazin-2-one | 5-{1-[(cyclopropylimino)(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroquinolin-6-yl}-6-methyl-3,6-dihydro-2H-1,3,4-thiadiazin-2-one | {"alternativeParents":["CHEMONTID:0004111","CHEMONTID:0004742","CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0003633","CHEMONTID:0001045","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0001715","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul... | {"us":1} | null |
InChI=1S/C17H18F2N6O.ClH/c1-25-8-12(7-23-25)13-4-14-15(22-3-2-21-14)16(24-13)26-9-11-5-17(18,19)10-20-6-11;/h2-4,7-8,11,20H,5-6,9-10H2,1H3;1H | ATHYTKBDXVTFGY-UHFFFAOYSA-N | Cl.CN1C=C(C=N1)C1=CC2=C(N=CC=N2)C(OCC2CNCC(F)(F)C2)=N1 | C17H19ClF2N6O | CN1C=C(C=N1)C2=NC(=C3C(=C2)N=CC=N3)OCC4CC(CNC4)(F)F.Cl | 5-[(5,5-difluoropiperidin-3-yl)methoxy]-7-(1-methylpyrazol-4-yl)pyrido[3,4-b]pyrazine;hydrochloride | 3,3-difluoro-5-({[7-(1-methyl-1H-pyrazol-4-yl)pyrido[3,4-b]pyrazin-5-yl]oxy}methyl)piperidine hydrochloride | null | {"jp":1,"us":1} | null |
InChI=1S/C20H21ClN4O4/c1-13(2)23(15-11-9-14(21)10-12-15)18(26)25-19(27)24(20(28)29-25)17-8-6-5-7-16(17)22(3)4/h5-13H,1-4H3 | ATHZAFNVIKHHBC-UHFFFAOYSA-N | CC(C)N(C(=O)N1OC(=O)N(C1=O)C1=C(C=CC=C1)N(C)C)C1=CC=C(Cl)C=C1 | C20H21ClN4O4 | CC(C)N(C(=O)N1OC(=O)N(C1=O)C1=C(C=CC=C1)N(C)C)C1=CC=C(Cl)C=C1 | null | N-(4-chlorophenyl)-4-[2-(dimethylamino)phenyl]-3,5-dioxo-N-(propan-2-yl)-1,2,4-oxadiazolidine-2-carboxamide | null | null | null |
InChI=1S/C23H25N3O/c1-23-9-7-18-17-6-4-16(27-2)11-14(17)3-5-19(18)20(23)12-15-13-24-21-8-10-25-26(21)22(15)23/h4,6,8,10-11,13,18-20H,3,5,7,9,12H2,1-2H3/t18-,19-,20+,23+/m1/s1 | ATIBBNYIQREDGJ-UGTOYMOASA-N | [H][C@@]12CC3=C(N4N=CC=C4N=C3)[C@@]1(C)CC[C@]1([H])C3=CC=C(OC)C=C3CC[C@@]21[H] | C23H25N3O | CC12CCC3C(C1CC4=C2N5C(=CC=N5)N=C4)CCC6=C3C=CC(=C6)OC | null | (1S,2R,11S,14S)-7-methoxy-14-methyl-16,17,21-triazahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁶,²⁰]tetracosa-5,7,9,15(23),17,19,21-heptaene | {"alternativeparents":["CHEMONTID:0000048","CHEMONTID:0004390","CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0000075","CHEMONTID:0000087","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0004150"],"class":"CHEMONTID:0000025","directparent":"CHEMONTID:0000025","intermediatenodes":[],"kingdom":... | null | null |
InChI=1S/C6H11F2O8P/c7-5(8)4-2(10)1(9)3(11)6(15-4)16-17(12,13)14/h1-6,9-11H,(H2,12,13,14)/t1-,2-,3+,4-,6+/m0/s1 | ATIBZTPIDQCWNJ-QIUUJYRFSA-N | O[C@@H]1[C@@H](O)[C@@H](O[P](O)(O)=O)O[C@H](C(F)F)[C@H]1O | C6H11F2O8P | OC1C(O)C(OP(O)(O)=O)OC(C(F)F)C1O | null | {[(2R,3R,4S,5S,6S)-6-(difluoromethyl)-3,4,5-trihydroxyoxan-2-yl]oxy}phosphonic acid | null | null | null |
InChI=1S/C24H35NO14/c1-11(26)33-10-17-18(34-12(2)27)19(35-13(3)28)20(36-14(4)29)22(38-17)37-15-8-16(21(30)31)25(9-15)23(32)39-24(5,6)7/h15-20,22H,8-10H2,1-7H3,(H,30,31) | ATIDXRCVBPASPR-UHFFFAOYSA-N | CC(=O)OCC1OC(OC2CC(N(C2)C(=O)OC(C)(C)C)C(O)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | C24H35NO14 | CC(=O)OCC1OC(OC2CC(N(C2)C(=O)OC(C)(C)C)C(O)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | null | 1-[(tert-butoxy)carbonyl]-4-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}pyrrolidine-2-carboxylic acid | null | null | null |
InChI=1S/C18H20F3NO/c1-3-14-11-22(17(23)4-2)12-15(14)8-5-13-6-9-16(10-7-13)18(19,20)21/h4-10,14-15H,2-3,11-12H2,1H3/b8-5-/t14-,15-/m1/s1 | ATIHRWDMAFURSV-GJNNGJPWSA-N | CC[C@@H]1CN(C[C@H]1\C=C/C1=CC=C(C=C1)C(F)(F)F)C(=O)C=C | C18H20F3NO | null | null | 1-[(3S,4S)-3-ethyl-4-[(Z)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyrrolidin-1-yl]prop-2-en-1-one | null | null | null |
InChI=1S/C50H27N5S/c1-2-12-28(13-3-1)30-15-10-16-31(26-30)44-49-47(33-18-6-9-23-41(33)56-49)54-50(53-44)55-40-25-24-29-14-4-5-17-32(29)43(40)37-27-36-42-34(19-11-20-35(42)48(37)55)45-46(36)52-39-22-8-7-21-38(39)51-45/h1-27H | ATIKNNGOZALHDO-UHFFFAOYSA-N | S1C2=CC=CC=C2C2=NC(=NC(=C12)C1=CC(=CC=C1)C1=CC=CC=C1)N1C2=CC=C3C=CC=CC3=C2C2=CC3=C4C(=CC=CC4=C12)C1=NC2=CC=CC=C2N=C31 | C50H27N5S | null | null | 3-(6-{[1,1'-biphenyl]-3-yl}-8-thia-3,5-diazatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-4-yl)-3,18,25-triazaoctacyclo[14.14.1.0²,¹⁴.0⁴,¹³.0⁷,¹².0¹⁷,²⁶.0¹⁹,²⁴.0²⁷,³¹]hentriaconta-1,4,6,8,10,12,14,16(31),17,19,21,23,25,27,29-pentadecaene | null | null | null |
InChI=1S/C14H24O2/c1-9-7-12(15-16-13(2,3)4)11-8-10(9)14(11,5)6/h7,10-12H,8H2,1-6H3/t10-,11+,12-/m0/s1 | ATIMCIZAWRGFPL-TUAOUCFPSA-N | [H][C@@]12C[C@@]([H])(C(C)=C[C@@H]1OOC(C)(C)C)C2(C)C | C14H24O2 | [H]C12CC([H])(C(C)=CC1OOC(C)(C)C)C2(C)C | null | (1S,4S,5S)-4-(tert-butylperoxy)-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene | null | null | null |
InChI=1S/C38H27Br3N4/c1-26-42-35-24-37(44(30-8-4-2-5-9-30)33-20-14-28(40)15-21-33)38(25-36(35)43(26)32-18-12-27(39)13-19-32)45(31-10-6-3-7-11-31)34-22-16-29(41)17-23-34/h2-25H,1H3 | ATIMDAXLCZDPBD-UHFFFAOYSA-N | CC1=NC2=CC(N(C3=CC=CC=C3)C3=CC=C(Br)C=C3)=C(C=C2N1C1=CC=C(Br)C=C1)N(C1=CC=CC=C1)C1=CC=C(Br)C=C1 | C38H27Br3N4 | null | null | N1,N5,6-tris(4-bromophenyl)-2-methyl-N5,N6-diphenyl-1H-1,3-benzodiazole-5,6-diamine | null | null | null |
InChI=1S/C23H20ClN3O3/c1-4-5-10-29-23-13-21(26-27(23)3)18-12-19(24)22(11-16(18)2)30-14-17-8-6-7-9-20(17)25-15-28/h6-9,11-13H,10,14H2,1-3H3 | ATIMFKRLSMSHPK-UHFFFAOYSA-N | CC#CCOC1=CC(=NN1C)C1=C(C)C=C(OCC2=C(C=CC=C2)N=C=O)C(Cl)=C1 | C23H20ClN3O3 | null | null | 5-(but-2-yn-1-yloxy)-3-{5-chloro-4-[(2-isocyanatophenyl)methoxy]-2-methylphenyl}-1-methyl-1H-pyrazole | null | null | null |
InChI=1S/C7H6Br2O2/c8-4-2-1-3-5(9)7(11)6(4)10/h2,5H,1,3H2 | ATIOCKAFYDAACR-UHFFFAOYSA-N | BrC1CCC=C(Br)C(=O)C1=O | C7H6Br2O2 | null | null | 3,7-dibromocyclohept-3-ene-1,2-dione | null | null | null |
InChI=1S/C26H31ClFNO5/c1-13-5-7-17(20-21-22(25(31)32)24(21)34-23(13)20)14(2)33-12-16(30)11-29-26(3,4)10-15-6-8-18(27)19(28)9-15/h5-9,14,16,21-22,24,29-30H,10-12H2,1-4H3,(H,31,32)/t14?,16-,21?,22?,24?/m1/s1 | ATIPCJDOSKJVMW-FNWJCADVSA-N | [H]C12OC3=C(C)C=CC(C(C)OC[C@H](O)CNC(C)(C)CC4=CC(F)=C(Cl)C=C4)=C3C1([H])C2C(O)=O | C26H31ClFNO5 | Cc1ccc(C(C)OC[C@H](O)CNC(C)(C)Cc2ccc(Cl)c(F)c2)c2c1OC1C(C(=O)O)C21 | 6-[1-[(2R)-3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid | 10-{1-[(2R)-3-{[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino}-2-hydroxypropoxy]ethyl}-7-methyl-5-oxatricyclo[4.4.0.0²,⁴]deca-1(10),6,8-triene-3-carboxylic acid | null | {"wo":2,"ep":1,"us":1} | null |
InChI=1S/C24H25FN2O3/c1-5-6-9-30-24(29)20-14-26-22(18-10-16(3)11-19(25)13-18)27(23(20)28)21-12-15(2)7-8-17(21)4/h7-8,10-14H,5-6,9H2,1-4H3 | ATIQHTABYURZEN-UHFFFAOYSA-N | CCCCOC(=O)C1=CN=C(N(C1=O)C1=C(C)C=CC(C)=C1)C1=CC(C)=CC(F)=C1 | C24H25FN2O3 | null | null | butyl 1-(2,5-dimethylphenyl)-2-(3-fluoro-5-methylphenyl)-6-oxo-1,6-dihydropyrimidine-5-carboxylate | null | null | null |
InChI=1S/C17H10BrIN6O/c18-11-8-21-17(22-9-11)26-15-6-3-4-12(19)16(15)25-10-14(23-24-25)13-5-1-2-7-20-13/h1-10H | ATIRSCMOAZCBAQ-UHFFFAOYSA-N | BrC1=CN=C(OC2=C(N3C=C(N=N3)C3=CC=CC=N3)C(I)=CC=C2)N=C1 | C17H10BrIN6O | null | null | 5-bromo-2-{3-iodo-2-[4-(pyridin-2-yl)-1H-1,2,3-triazol-1-yl]phenoxy}pyrimidine | null | null | null |
InChI=1S/C18H16N.F6P/c1-12(2)16-11-19-10-4-6-14-9-8-13-5-3-7-15(16)17(13)18(14)19;1-7(2,3,4,5)6/h3-10H,11H2,1-2H3;/q+1;-1 | ATIVVMQUFLGXPT-UHFFFAOYSA-N | CC(=C1C[N+]2=CC=CC3=C2C4=C(C=CC=C14)C=C3)C.F[P-](F)(F)(F)(F)F | C18H16F6NP | CC(=C1C[N+]2=CC=CC3=C2C4=C(C=CC=C14)C=C3)C.F[P-](F)(F)(F)(F)F | 3-propan-2-ylidene-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene hexafluorophosphate | 3-(propan-2-ylidene)-1λ⁵-azatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(14),4,6,8,10,12,15-heptaen-1-ylium; [pentakis(λ²-fluoranidyl)-λ¹-phosphanepentaiumyl]-λ²-fluoranide | {"alternativeParents":["CHEMONTID:0000023","CHEMONTID:0001764","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003865","CHEMONTID:0004150","CHEMONTID:0003609"],"directParent":"CHEMONTID:0001253","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteropolycyclic ... | null | null |
InChI=1S/C41H37N3O4/c1-40(2,3)23-41(4,5)24-18-20-26(21-19-24)48-32-22-29(42-25-12-7-6-8-13-25)33-35-36(27-14-9-10-15-28(27)38(33)47)43-39(44-37(32)35)34-30(45)16-11-17-31(34)46/h6-22,42,45-46H,23H2,1-5H3 | ATIWEEWEKCSWQA-UHFFFAOYSA-N | CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OC2=C3C4=C(C(=C2)NC5=CC=CC=C5)C(=O)C6=CC=CC=C6C4=NC(=N3)C7=C(C=CC=C7O)O | C41H37N3O4 | CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OC2=C3C4=C(C(=C2)NC5=CC=CC=C5)C(=O)C6=CC=CC=C6C4=NC(=N3)C7=C(C=CC=C7O)O | 6-anilino-2-(2,6-dihydroxyphenyl)-4-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]benzo[e]perimidin-7-one | 2-(2,6-dihydroxyphenyl)-6-(phenylamino)-4-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7H-benzo[e]perimidin-7-one | null | null | null |
InChI=1S/C26H29N5O4S2/c1-36(32,33)16-15-27-14-6-5-7-21-17-24-25(18-28-21)29-19-30-26(24)31-20-10-12-23(13-11-20)37(34,35)22-8-3-2-4-9-22/h2-4,8-13,17-19,27H,5-7,14-16H2,1H3,(H,29,30,31) | ATIXRTKQNJXBMN-UHFFFAOYSA-N | CS(=O)(=O)CCNCCCCC1=CC2=C(C=N1)N=CN=C2NC3=CC=C(C=C3)S(=O)(=O)C4=CC=CC=C4 | C26H29N5O4S2 | CS(=O)(=O)CCNCCCCC1=CC2=C(C=N1)N=CN=C2NC3=CC=C(C=C3)S(=O)(=O)C4=CC=CC=C4 | N-[4-(benzenesulfonyl)phenyl]-6-[4-(2-methylsulfonylethylamino)butyl]pyrido[3,4-d]pyrimidin-4-amine | N-[4-(benzenesulfonyl)phenyl]-6-{4-[(2-methanesulfonylethyl)amino]butyl}pyrido[3,4-d]pyrimidin-4-amine | null | {"wo":1} | null |
InChI=1S/C17H28N4O9S.C16H36N/c1-17(2,3)29-16(24)19-8-4-5-12(19)10-28-18-14(22)13-7-6-11-9-20(13)15(23)21(11)30-31(25,26)27;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h11-13H,4-10H2,1-3H3,(H,18,22)(H,25,26,27);5-16H2,1-4H3/q;+1/p-1/t11-,12+,13+;/m1./s1 | ATIYMSAJSJOXSD-UQGASIHSSA-M | CCCC[N+](CCCC)(CCCC)CCCC.CC(C)(C)OC(=O)N1CCC[C@H]1CONC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)[O-] | C33H63N5O9S | CCCC[N+](CCCC)(CCCC)CCCC.CC(C)(C)OC(=O)N1CCCC1CONC(=O)C2CCC3CN2C(=O)N3OS(=O)(=O)[O-] | [(2S,5R)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;tetrabutylazanium | tetrabutylazanium (1R,2S,5R)-2-({[(2S)-1-[(tert-butoxy)carbonyl]pyrrolidin-2-yl]methoxy}carbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl sulfate | null | null | null |
InChI=1S/C39H28N3.2C20H22N3.Ir/c1-25(2)28-17-12-22-35-37(28)38-31(39-41-32-20-9-10-21-34(32)42(35)39)23-24-33(40-38)36-29(26-13-5-3-6-14-26)18-11-19-30(36)27-15-7-4-8-16-27;2*1-15-12-13-18(16(2)21-15)23-14-22(17-8-4-3-5-9-17)19-10-6-7-11-20(19)23;/h3-22,24-25H,1-2H3;2*6-7,10-12,17H,3-5,8-9H2,1-2H3;/q-1;2*-3;+7 | ATIZMPYHWDKMDC-UHFFFAOYSA-N | C12=C(C(C)C)C=CC=C1N1C3=CC=CC=C3[N]3=C1C1=C2N=C(C=[C-]1[Ir+7]312=3=[C--]4N(C5=CC=CC=C5N4C4CCCCC4)C4=C(N=C(C=[C-]14)C)C)C1=C(C4=CC=CC=C4)C=CC=C1C1=CC=CC=C1.C1(=C([C-]2=CC(=N1)C)N1[C--]=3N(C2=CC=CC=C12)C1CCCCC1)C | C79H72IrN9 | null | null | 10',10''-dicyclohexyl-3',3'',5',5''-tetramethyl-17-{3-phenyl-[1,1'-biphenyl]-2-yl}-13-(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([1,4,10]triaza-[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),11,1... | null | null | null |
InChI=1S/C22H30ClF3N2O/c1-7-10-28(6)14-27-18-11-15(4)19(12-17(18)23)29-13-21(22(24,25)26)16(5)20(21,8-2)9-3/h7,11-12,14,16H,1,8-10,13H2,2-6H3 | ATJDPEMTJKLBQF-UHFFFAOYSA-N | CCC1(CC)C(C)C1(COC1=C(C)C=C(N=CN(C)CC=C)C(Cl)=C1)C(F)(F)F | C22H30ClF3N2O | null | null | N'-(2-chloro-4-{[2,2-diethyl-3-methyl-1-(trifluoromethyl)cyclopropyl]methoxy}-5-methylphenyl)-N-methyl-N-(prop-2-en-1-yl)methanimidamide | null | null | null |
InChI=1S/C16H13N3O/c17-10-13(11-18)16(12-6-2-1-3-7-12)20-15-9-5-4-8-14(15)19/h1-9,13,16H,19H2 | ATJGEAQWDVKFPO-UHFFFAOYSA-N | NC1=C(OC(C(C#N)C#N)C2=CC=CC=C2)C=CC=C1 | C16H13N3O | C1=CC=C(C=C1)C(C(C#N)C#N)OC2=CC=CC=C2N | 2-[(2-aminophenoxy)-phenylmethyl]propanedinitrile | 2-[(2-aminophenoxy)(phenyl)methyl]propanedinitrile | null | null | null |
InChI=1S/C24H18Cl2FNS2/c25-17-10-11-19(26)23(15-17)29-14-13-24(28-21-8-4-3-7-20(21)27)30-22-12-9-16-5-1-2-6-18(16)22/h1-8,10-11,13-15,22H,9,12H2/b14-13+,28-24? | ATJMRIATMJKDDX-AUUGPLRGSA-N | FC1=C(C=CC=C1)N=C(SC1CCC2=CC=CC=C12)\C=C\SC1=C(Cl)C=CC(Cl)=C1 | C24H18Cl2FNS2 | null | null | (2E)-3-[(2,5-dichlorophenyl)sulfanyl]-1-(2,3-dihydro-1H-inden-1-ylsulfanyl)-N-(2-fluorophenyl)prop-2-en-1-imine | null | null | null |
InChI=1S/C14H10N2O4/c17-14-10(9-6-15-16-7-9)3-8-4-12-13(5-11(8)20-14)19-2-1-18-12/h3-7H,1-2H2,(H,15,16) | ATJOFUWXMTUCCQ-UHFFFAOYSA-N | O=C1OC2=CC3=C(OCCO3)C=C2C=C1C1=CNN=C1 | C14H10N2O4 | null | null | 8-(1H-pyrazol-4-yl)-2H,3H,7H-[1,4]dioxino[2,3-g]chromen-7-one | null | null | null |
InChI=1S/C18H19FN2O3/c1-11(2)6-7-18(22)16-13(10-23-18)14(19)4-5-15(16)24-17-20-8-12(3)9-21-17/h4-6,8-9,22H,7,10H2,1-3H3 | ATJOKQLJYMSNDV-UHFFFAOYSA-N | CC(C)=CCC1(O)OCC2=C(F)C=CC(OC3=NC=C(C)C=N3)=C12 | C18H19FN2O3 | null | null | 4-fluoro-1-(3-methylbut-2-en-1-yl)-7-[(5-methylpyrimidin-2-yl)oxy]-1,3-dihydro-2-benzofuran-1-ol | null | null | null |
InChI=1S/C26H29N5O3/c1-18-3-6-21(7-4-18)31-19(2)23(16-29-31)25(33)30-20-5-8-24(28-15-20)26(17-27)11-9-22(10-12-26)34-14-13-32/h3-8,15-16,22,32H,9-14H2,1-2H3,(H,30,33)/t22-,26- | ATJPTOLPHURSRY-PGWJBFNOSA-N | CC1=C(C=NN1C1=CC=C(C)C=C1)C(=O)NC1=CC=C(N=C1)[C@]1(CC[C@@H](CC1)OCCO)C#N | C26H29N5O3 | CC1=C(C=NN1C1=CC=C(C)C=C1)C(=O)NC1=CC=C(N=C1)C1(CCC(CC1)OCCO)C#N | null | 5-methyl-1-(4-methylphenyl)-N-{6-[(1r,4s)-1-cyano-4-(2-hydroxyethoxy)cyclohexyl]pyridin-3-yl}-1H-pyrazole-4-carboxamide | null | {"ep":1,"us":2} | null |
InChI=1S/C21H21ClFNS2/c22-18-10-5-11-19(21(18)23)25-15-13-20(24-17-8-2-1-3-9-17)26-14-12-16-6-4-7-16/h1-3,5,8-11,13,15-16H,4,6-7,12,14H2/b15-13+,24-20? | ATJPYXLTCTUVSF-RPHFJFAJSA-N | FC1=C(S\C=C\C(SCCC2CCC2)=NC2=CC=CC=C2)C=CC=C1Cl | C21H21ClFNS2 | null | null | (2E)-3-[(3-chloro-2-fluorophenyl)sulfanyl]-1-[(2-cyclobutylethyl)sulfanyl]-N-phenylprop-2-en-1-imine | null | null | null |
InChI=1S/C30H28F2N12O/c31-21-11-20(42-9-8-35-24(42)14-43(17-4-5-17)18-6-7-18)12-22(32)27(21)41-13-23-25(36-15-41)26(28(33)45)40-44(23)19-3-1-2-16(10-19)29-37-30(34)39-38-29/h1-3,8-12,15,17-18H,4-7,13-14H2,(H2,33,45)(H3,34,37,38,39) | ATJSOGGASQKAQL-UHFFFAOYSA-N | NC(=O)C1=NN(C2=C1N=CN(C2)C1=C(F)C=C(C=C1F)N1C=CN=C1CN(C1CC1)C1CC1)C1=CC(=CC=C1)C1=NN=C(N)N1 | C30H28F2N12O | NC(=O)C1=NN(C2=C1N=CN(C2)C1=C(F)C=C(C=C1F)N1C=CN=C1CN(C1CC1)C1CC1)C1=CC(=CC=C1)C1=NN=C(N)N1 | null | 1-[3-(5-amino-4H-1,2,4-triazol-3-yl)phenyl]-6-(4-{2-[(dicyclopropylamino)methyl]-1H-imidazol-1-yl}-2,6-difluorophenyl)-1H,6H,7H-pyrazolo[4,3-d]pyrimidine-3-carboxamide | null | null | null |
InChI=1S/C19H13N3O4/c1-26-18(25)19(11-20)15(12-7-3-2-4-8-12)22(19)21-16(23)13-9-5-6-10-14(13)17(21)24/h2-10,15H,1H3 | ATJSYEARRRPKOZ-UHFFFAOYSA-N | COC(=O)C1(C#N)C(N1N1C(=O)C2=CC=CC=C2C1=O)C1=CC=CC=C1 | C19H13N3O4 | COC(=O)C1(C#N)C(N1N1C(=O)C2=CC=CC=C2C1=O)C1=CC=CC=C1 | null | methyl 2-cyano-1-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-3-phenylaziridine-2-carboxylate | null | null | null |
InChI=1S/C49H60N6O6/c1-49(2,3)50-45(57)41-31-36-19-13-14-20-37(36)32-53(41)43(56)26-25-40(46(58)52-29-27-51(28-30-52)38-21-11-6-12-22-38)54-39(24-23-34-15-7-4-8-16-34)44(47(54)59)55-42(33-61-48(55)60)35-17-9-5-10-18-35/h4-5,7-10,13-20,23-24,38-42,44H,6,11-12,21-22,25-33H2,1-3H3,(H,50,57)/b24-23+/t39-,40+,41+,42-,44+/m1... | ATJVYHOBGVQCQP-HNMVSORVSA-N | CC(C)(C)NC(=O)[C@@H]1CC2=CC=CC=C2CN1C(=O)CC[C@H](N1[C@H](\C=C\C2=CC=CC=C2)[C@H](N2[C@H](COC2=O)C2=CC=CC=C2)C1=O)C(=O)N1CCN(CC1)C1CCCCC1 | C49H60N6O6 | CC(C)(C)NC(=O)C1CC2=CC=CC=C2CN1C(=O)CCC(N1C(C=CC2=CC=CC=C2)C(N2C(COC2=O)C2=CC=CC=C2)C1=O)C(=O)N1CCN(CC1)C1CCCCC1 | null | (3S)-N-tert-butyl-2-[(4S)-5-(4-cyclohexylpiperazin-1-yl)-5-oxo-4-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]pentanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide | null | null | null |
InChI=1S/C10H3Cl4NO2/c11-5-1-2-6(7(12)3-5)10(16)17-8(4-15)9(13)14/h1-3H | ATJZXOCADMTENG-UHFFFAOYSA-N | C1=CC(=C(C=C1Cl)Cl)C(=O)OC(=C(Cl)Cl)C#N | C10H3Cl4NO2 | C1=CC(=C(C=C1Cl)Cl)C(=O)OC(=C(Cl)Cl)C#N | (2,2-dichloro-1-cyanoethenyl) 2,4-dichlorobenzoate | 2,2-dichloro-1-cyanoeth-1-en-1-yl 2,4-dichlorobenzoate | null | null | null |
InChI=1S/C54H34O/c1-2-14-35(15-3-1)36-28-30-38(31-29-36)43-32-33-50-53(48-25-10-11-27-49(48)55-50)54(43)52-46-23-8-6-21-44(46)51(45-22-7-9-24-47(45)52)40-19-12-18-39(34-40)42-26-13-17-37-16-4-5-20-41(37)42/h1-34H/i4D,5D,6D,7D,8D,9D,12D,13D,16D,17D,18D,19D,20D,21D,22D,23D,24D,26D,28D,29D,30D,31D,34D | ATKBBSLCPOUEOO-AWTRJLJLSA-N | [2H]C1=C([2H])C2=C(C([2H])=C1[2H])C(=C([2H])C([2H])=C2[2H])C1=C([2H])C([2H])=C([2H])C(=C1[2H])C1=C2C([2H])=C([2H])C([2H])=C([2H])C2=C(C2=C1C([2H])=C([2H])C([2H])=C2[2H])C1=C2C(OC3=CC=CC=C23)=CC=C1C1=C([2H])C([2H])=C(C([2H])=C1[2H])C1=CC=CC=C1 | C54H34O | [2H]C1=C([2H])C2=C(C([2H])=C1[2H])C(=C([2H])C([2H])=C2[2H])C1=C([2H])C([2H])=C([2H])C(=C1[2H])C1=C2C([2H])=C([2H])C([2H])=C([2H])C2=C(C2=C1C([2H])=C([2H])C([2H])=C2[2H])C1=C2C(OC3=CC=CC=C23)=CC=C1C1=C([2H])C([2H])=C(C([2H])=C1[2H])C1=CC=CC=C1 | null | 4-[(2,3,5,6-²H₄)-[1,1'-biphenyl]-4-yl]-3-(10-{3-[(2,3,4,5,6,7,8-²H₇)naphthalen-1-yl](2,4,5,6-²H₄)phenyl}(1,2,3,4,5,6,7,8-²H₈)anthracen-9-yl)-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene | null | null | null |
InChI=1S/C12H20O3/c1-5-6-11-7-12(15-10(4)13)8(2)9(3)14-11/h5,8-9,11-12H,1,6-7H2,2-4H3/t8-,9+,11-,12+/m0/s1 | ATKCZEZELLMMER-PIGAHCJWSA-N | C[C@H]1O[C@@H](CC=C)C[C@@H](OC(C)=O)[C@H]1C | C12H20O3 | null | null | (2R,3S,4R,6S)-2,3-dimethyl-6-(prop-2-en-1-yl)oxan-4-yl acetate | null | null | null |
InChI=1S/C24H24N2O5/c1-17(27)26(20-7-5-4-6-8-20)25-23(28)24(29,18-9-13-21(30-2)14-10-18)19-11-15-22(31-3)16-12-19/h4-16,29H,1-3H3,(H,25,28) | ATKHPCSNIXLNBS-UHFFFAOYSA-N | COC1=CC=C(C=C1)C(O)(C(=O)NN(C(C)=O)C1=CC=CC=C1)C1=CC=C(OC)C=C1 | C24H24N2O5 | null | null | N'-acetyl-2-hydroxy-2,2-bis(4-methoxyphenyl)-N'-phenylacetohydrazide | null | null | null |
InChI=1S/C20H18O8.C12H12F3N/c1-11-3-7-13(8-4-11)19(25)27-15(17(21)22)16(18(23)24)28-20(26)14-9-5-12(2)6-10-14;13-12(14,15)9-1-2-10-7-3-8(6-16-5-7)11(10)4-9/h3-10,15-16H,1-2H3,(H,21,22)(H,23,24);1-2,4,7-8,16H,3,5-6H2/t15-,16-;7-,8+/m01/s1 | ATKHYLFPMLZIDI-TVXZWBKASA-N | [H][C@@]12C[C@@]([H])(CNC1)C1=CC(=CC=C21)C(F)(F)F.CC1=CC=C(C=C1)C(=O)O[C@@H]([C@H](OC(=O)C1=CC=C(C)C=C1)C(O)=O)C(O)=O | C32H30F3NO8 | null | null | (1R,8S)-4-(trifluoromethyl)-10-azatricyclo[6.3.1.0²,⁷]dodeca-2,4,6-triene; (2S,3S)-2,3-bis(4-methylbenzoyloxy)butanedioic acid | null | null | null |
InChI=1S/C28H46O2/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(30-18-29)13-15-27(21,4)26(23)14-16-28(24,25)5/h10,18-22,24-26H,6-9,11-17H2,1-5H3/t20-,21-,22+,24-,25+,26+,27+,28-/m1/s1 | ATKLBLPDYINBGI-XLOMHNBOSA-N | [H][C@@]1(CC[C@@]2([H])C3=CC[C@]4([H])C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC=O)[C@H](C)CCCC(C)C | C28H46O2 | [H]C1(CCC2([H])C3=CCC4([H])CC(CCC4(C)C3([H])CCC12C)OC=O)C(C)CCCC(C)C | null | (1R,3aR,5aR,7S,9aS,9bR,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-1H,2H,3H,3aH,5H,5aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl formate | null | null | null |
InChI=1S/C12H18N4O/c1-2-3-4-5-6-7-17-12-10-11(14-8-13-10)15-9-16-12/h8-9H,2-7H2,1H3,(H,13,14,15,16) | ATKMTEHDPYMKBD-UHFFFAOYSA-N | CCCCCCCOC1=C2NC=NC2=NC=N1 | C12H18N4O | CCCCCCCOC1=NC=NC2=C1NC=N2 | 6-heptoxy-7H-purine | 6-(heptyloxy)-7H-purine | {"intermediateNodes":["CHEMONTID:0000597"],"alternativeParents":["CHEMONTID:0000128","CHEMONTID:0000075","CHEMONTID:0000078","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0004150"],"substituents":["Hypoxanthine","Alkyl aryl ether","Pyrimidine","Heteroaromatic compound","Imidazole","Azole","Azac... | {"de":1,"jp":1,"ep":3,"us":1} | null |
InChI=1S/C26H33N5O3S/c1-7-27-25(33)26(4,5)31-23(32)21-17(3)19(24-28-12-13-35-24)15-30-22(21)29-14-16(2)18-10-8-9-11-20(18)34-6/h8-13,15-16H,7,14H2,1-6H3,(H,27,33)(H,29,30)(H,31,32) | ATKPMTMIINRENN-UHFFFAOYSA-N | CCNC(=O)C(C)(C)NC(=O)C1=C(NCC(C)C2=C(OC)C=CC=C2)N=CC(C2=NC=CS2)=C1C | C26H33N5O3S | null | null | N-ethyl-2-[(2-{[2-(2-methoxyphenyl)propyl]amino}-4-methyl-5-(1,3-thiazol-2-yl)pyridin-3-yl)formamido]-2-methylpropanamide | null | null | null |
InChI=1S/C23H31N2O4P/c1-5-28-30(27,29-6-2)16-21-15-22(24-19-11-7-17(3)8-12-19)23(26)25(21)20-13-9-18(4)10-14-20/h7-14,21-22,24H,5-6,15-16H2,1-4H3/t21-,22-/m1/s1 | ATKVCWSMLQCDGX-XHEJRLEYSA-N | CCO[P](=O)(C[C@H]1C[C@@H](NC2=CC=C(C)C=C2)C(=O)N1C1=CC=C(C)C=C1)OCC | C23H31N2O4P | CCOP(=O)(CC1CC(NC2=CC=C(C)C=C2)C(=O)N1C1=CC=C(C)C=C1)OCC | null | diethyl {[(2R,4R)-1-(4-methylphenyl)-4-[(4-methylphenyl)amino]-5-oxopyrrolidin-2-yl]methyl}phosphonate | null | null | null |
InChI=1S/C34H32O5S2/c1(25-3-9-31-29(23-25)11-21-40-31)5-27-7-8-28(6-2-26-4-10-32-30(24-26)12-22-41-32)34-33(27)38-19-17-36-15-13-35-14-16-37-18-20-39-34/h3-4,7-10,23-24H,11-22H2 | ATKVNMRAZTVKDF-UHFFFAOYSA-N | C1CC2=CC(=CC=C2S1)C#CC1=C2OCCOCCOCCOCCOC2=C(C=C1)C#CC1=CC=C2SCCC2=C1 | C34H32O5S2 | null | null | 14,17-bis[2-(2,3-dihydro-1-benzothiophen-5-yl)ethynyl]-2,3,5,6,8,9,11,12-octahydro-1,4,7,10,13-benzopentaoxacyclopentadecine | null | null | null |
InChI=1S/C18H19N5O4/c1-11-15(18(26)22(2)21-11)16(24)13-10-20-14(6-9-27-3)23(17(13)25)12-4-7-19-8-5-12/h4-5,7-8,10,26H,6,9H2,1-3H3 | ATKZSUYNGWWEAZ-UHFFFAOYSA-N | COCCC1=NC=C(C(=O)C2=C(O)N(C)N=C2C)C(=O)N1C1=CC=NC=C1 | C18H19N5O4 | null | null | 5-(5-hydroxy-1,3-dimethyl-1H-pyrazole-4-carbonyl)-2-(2-methoxyethyl)-3-(pyridin-4-yl)-3,4-dihydropyrimidin-4-one | null | null | null |
InChI=1S/C27H41F2NO3/c1-4-22-25(21-18-19-21)30-23(20(3)26(22)33-27(31)32-5-2)16-14-12-10-8-6-7-9-11-13-15-17-24(28)29/h17,21H,4-16,18-19H2,1-3H3 | ATLBYLKJSHBWTH-UHFFFAOYSA-N | CCOC(=O)OC1=C(C)C(CCCCCCCCCCCC=C(F)F)=NC(C2CC2)=C1CC | C27H41F2NO3 | null | null | 2-cyclopropyl-6-(13,13-difluorotridec-12-en-1-yl)-3-ethyl-5-methylpyridin-4-yl ethyl carbonate | null | null | null |
InChI=1S/C29H40N2O5Si/c1-21(23-15-11-8-12-16-23)30-26(32)18-25(36-37(5,6)29(2,3)4)19-27(33)31-24(20-35-28(31)34)17-22-13-9-7-10-14-22/h7-16,21,24-25H,17-20H2,1-6H3,(H,30,32)/t21-,24-,25-/m0/s1 | ATLINPCBUAZXBW-TUSQITKMSA-N | C[C@H](NC(=O)C[C@@H](CC(=O)N1[C@@H](CC2=CC=CC=C2)COC1=O)O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1 | C29H40N2O5Si | CC(C1=CC=CC=C1)NC(=O)CC(CC(=O)N2C(COC2=O)CC3=CC=CC=C3)O[Si](C)(C)C(C)(C)C | (3S)-5-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-N-[(1S)-1-phenylethyl]pentanamide | (3S)-5-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-[(tert-butyldimethylsilyl)oxy]-5-oxo-N-[(1S)-1-phenylethyl]pentanamide | {"alternativeParents":["CHEMONTID:0000196","CHEMONTID:0002279","CHEMONTID:0004479","CHEMONTID:0003033","CHEMONTID:0001162","CHEMONTID:0003200","CHEMONTID:0001663","CHEMONTID:0004140","CHEMONTID:0003998","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"... | null | null |
InChI=1S/C19H16FN7O2/c1-28-19(7-2-3-8-19)18-24-16(29-25-18)14-17-26(10-22-14)12-6-4-5-11(20)13(12)15-21-9-23-27(15)17/h4-6,9-10H,2-3,7-8H2,1H3 | ATLJVFMCTBQTFE-UHFFFAOYSA-N | COC1(CCCC1)C1=NOC(=N1)C1=C2N(C=N1)C1=CC=CC(F)=C1C1=NC=NN21 | C19H16FN7O2 | null | null | 13-fluoro-5-[3-(1-methoxycyclopentyl)-1,2,4-oxadiazol-5-yl]-2,4,7,8,10-pentaazatetracyclo[10.4.0.0²,⁶.0⁷,¹¹]hexadeca-1(16),3,5,8,10,12,14-heptaene | null | null | null |
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