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/C20H26N2O7/c1-20(28-10-11-29-20)8-3-4-9-22-18(26)13(12-21-19(22)27-2)17(25)16-14(23)6-5-7-15(16)24/h12,23H,3-11H2,1-2H3 | AHJLETMPHPXTDJ-UHFFFAOYSA-N | COC1=NC=C(C(=O)C2=C(O)CCCC2=O)C(=O)N1CCCCC1(C)OCCO1 | C20H26N2O7 | null | null | 5-(2-hydroxy-6-oxocyclohex-1-ene-1-carbonyl)-2-methoxy-3-[4-(2-methyl-1,3-dioxolan-2-yl)butyl]-3,4-dihydropyrimidin-4-one | null | null | null |
InChI=1S/C26H29ClN2O5S/c1-3-24(29-35(31,32)4-2)26(30)28-25-8-6-5-7-23(25)19-9-13-21(14-10-19)33-17-18-34-22-15-11-20(27)12-16-22/h5-16,24,29H,3-4,17-18H2,1-2H3,(H,28,30) | AHJQFQROLROXSO-UHFFFAOYSA-N | CCC(N[S](=O)(=O)CC)C(=O)NC1=C(C=CC=C1)C1=CC=C(OCCOC2=CC=C(Cl)C=C2)C=C1 | C26H29ClN2O5S | null | null | N-{4'-[2-(4-chlorophenoxy)ethoxy]-[1,1'-biphenyl]-2-yl}-2-ethanesulfonamidobutanamide | null | null | null |
InChI=1S/C17H16N4O/c1-2-10-20-16-8-4-3-7-15(16)13-21(17(20)22)19-12-14-6-5-9-18-11-14/h2-9,11-12H,1,10,13H2 | AHJQHEWIIGOADL-UHFFFAOYSA-N | C=CCN1C(=O)N(CC2=CC=CC=C12)N=CC1=CN=CC=C1 | C17H16N4O | C=CCN1C(=O)N(CC2=CC=CC=C12)N=CC1=CN=CC=C1 | null | 1-(prop-2-en-1-yl)-3-{[(pyridin-3-yl)methylidene]amino}-1,2,3,4-tetrahydroquinazolin-2-one | null | null | null |
InChI=1S/C14H17NO2/c1-11(10-12(2)16)15-14(17)9-8-13-6-4-3-5-7-13/h3-9,11H,10H2,1-2H3,(H,15,17) | AHJSITMHSIPERI-UHFFFAOYSA-N | CC(CC(C)=O)NC(=O)C=CC1=CC=CC=C1 | C14H17NO2 | null | null | N-(4-oxopentan-2-yl)-3-phenylprop-2-enamide | null | null | null |
InChI=1S/C32H35NO.ClH/c1-2-30(24-26-18-20-31(21-19-26)34-25-27-12-6-3-7-13-27)33-23-22-32(28-14-8-4-9-15-28)29-16-10-5-11-17-29;/h3-21,30,32-33H,2,22-25H2,1H3;1H | AHJSWTZKFREZBU-UHFFFAOYSA-N | Cl.CCC(CC1=CC=C(OCC2=CC=CC=C2)C=C1)NCCC(C1=CC=CC=C1)C1=CC=CC=C1 | C32H36ClNO | CCC(CC1=CC=C(C=C1)OCC2=CC=CC=C2)NCCC(C3=CC=CC=C3)C4=CC=CC=C4.Cl | N-(3,3-diphenylpropyl)-1-(4-phenylmethoxyphenyl)butan-2-amine;hydrochloride | {1-[4-(benzyloxy)phenyl]butan-2-yl}(3,3-diphenylpropyl)amine hydrochloride | {"alternativeParents":["CHEMONTID:0000188","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0003899","CHEMONTID:0000128","CHEMONTID:0002228","CHEMONTID:0003921","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000369","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic co... | {"us":2} | null |
InChI=1S/C26H35N5O2/c1-3-4-19-11-13-31(14-12-19)24-10-9-23(18(2)29-24)30-22-7-5-20(6-8-22)16-28-26(33)21-15-25(32)27-17-21/h5-10,19,21,30H,3-4,11-17H2,1-2H3,(H,27,32)(H,28,33) | AHJXQDPYJQDWTC-UHFFFAOYSA-N | CCCC1CCN(CC1)C2=NC(=C(C=C2)NC3=CC=C(C=C3)CNC(=O)C4CC(=O)NC4)C | C26H35N5O2 | CCCC1CCN(CC1)C2=NC(=C(C=C2)NC3=CC=C(C=C3)CNC(=O)C4CC(=O)NC4)C | N-[[4-[[2-methyl-6-(4-propylpiperidin-1-yl)-3-pyridinyl]amino]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide | N-[(4-{[2-methyl-6-(4-propylpiperidin-1-yl)pyridin-3-yl]amino}phenyl)methyl]-5-oxopyrrolidine-3-carboxamide | null | null | null |
InChI=1S/C8H8INO7S2.2K/c9-4-8(11)10-6-3-5(18(12,13)14)1-2-7(6)19(15,16)17;;/h1-3H,4H2,(H,10,11)(H,12,13,14)(H,15,16,17);; | AHKAHJXPDTWAML-UHFFFAOYSA-N | O[S](=O)(=O)C1=CC(NC(=O)CI)=C(C=C1)[S](O)(=O)=O.[K].[K] | C8H8IK2NO7S2 | null | null | 2-(2-iodoacetamido)benzene-1,4-disulfonic acid dipotassium | null | null | null |
InChI=1S/C20H18O2/c1-21-19-16-10-6-5-9-15(16)18-14-8-4-3-7-13(14)11-12-17(18)20(19)22-2/h3-12,19-20H,1-2H3/t19-,20+/m1/s1 | AHKAZYUZEDQXHG-UXHICEINSA-N | CO[C@H]1[C@@H](OC)C2=C(C3=CC=CC=C3C=C2)C2=CC=CC=C12 | C20H18O2 | COC1C(OC)C2=C(C3=CC=CC=C3C=C2)C2=CC=CC=C12 | null | {[(5R,6S)-5-methoxy-5H,6H-benzo[c]phenanthren-6-yl]oxy}methane | null | null | null |
InChI=1S/C25H25ClF3N5O4/c1-5-8-20-22(25(27,28)29)30-23(38-20)15-12-17(26)21(11-14(15)3)37-13-16-18(9-7-10-19(16)36-6-2)34-24(35)33(4)31-32-34/h7,9-12H,5-6,8,13H2,1-4H3 | AHKBPUJJVWAKNJ-UHFFFAOYSA-N | CCCC1=C(N=C(O1)C1=CC(Cl)=C(OCC2=C(C=CC=C2OCC)N2N=NN(C)C2=O)C=C1C)C(F)(F)F | C25H25ClF3N5O4 | null | null | 1-[2-({2-chloro-5-methyl-4-[5-propyl-4-(trifluoromethyl)-1,3-oxazol-2-yl]phenoxy}methyl)-3-ethoxyphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C14H12FNO2.ClH/c15-11-8-4-5-9-12(11)16-13(14(17)18)10-6-2-1-3-7-10;/h1-9,13,16H,(H,17,18);1H | AHKGUDQFLUZNBB-UHFFFAOYSA-N | C1=CC=C(C=C1)C(C(=O)O)NC2=CC=CC=C2F.Cl | C14H13ClFNO2 | C1=CC=C(C=C1)C(C(=O)O)NC2=CC=CC=C2F.Cl | 2-(2-fluoroanilino)-2-phenylacetic acid;hydrochloride | 2-[(2-fluorophenyl)amino]-2-phenylacetic acid hydrochloride | null | {"ca":1,"cn":2,"jp":1,"us":4,"wo":1} | null |
InChI=1S/C23H22N2O5S/c1-30-21-8-4-16(5-9-21)17-6-10-22(11-7-17)31(28,29)25-13-12-18-14-19(23(26)24-27)2-3-20(18)15-25/h2-11,14,27H,12-13,15H2,1H3,(H,24,26) | AHKHAOHGNYEOPN-UHFFFAOYSA-N | COC1=CC=C(C=C1)C1=CC=C(C=C1)[S](=O)(=O)N1CCC2=CC(=CC=C2C1)C(=O)NO | C23H22N2O5S | COC1=CC=C(C=C1)C2=CC=C(C=C2)S(=O)(=O)N3CCC4=C(C3)C=CC(=C4)C(=O)NO | N-hydroxy-2-[4-(4-methoxyphenyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxamide | N-hydroxy-2-({4'-methoxy-[1,1'-biphenyl]-4-yl}sulfonyl)-1,2,3,4-tetrahydroisoquinoline-6-carboxamide | {"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002955","CHEMONTID:0000031","CHEMONTID:0004233","CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0001585","CHEMONTID:0001157","CHEMONTID:0000376","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:000... | {"ep":1,"ca":1,"us":3} | null |
InChI=1S/C23H25N5O4S/c1-6-15-8-7-9-20(28-23(29)27(3)25-26-28)19(15)13-32-24-14(2)21-22(33-21)16-10-17(30-4)12-18(11-16)31-5/h6-12,21-22H,1,13H2,2-5H3 | AHKHNCCSYDCXEW-UHFFFAOYSA-N | COC1=CC(=CC(OC)=C1)C1SC1C(C)=NOCC1=C(C=CC=C1C=C)N1N=NN(C)C1=O | C23H25N5O4S | null | null | 1-(2-{[({1-[3-(3,5-dimethoxyphenyl)thiiran-2-yl]ethylidene}amino)oxy]methyl}-3-ethenylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C21H23F2N3/c1-20(2,3)11-10-16-8-9-18(25-14-16)19(17-6-4-5-7-17)21(22,23)26-13-12-24-15-26/h8-9,12-15H,4-7H2,1-3H3 | AHKJTXAKROGPJO-UHFFFAOYSA-N | CC(C)(C)C#CC1=CC=C(N=C1)C(=C1CCCC1)C(F)(F)N1C=CN=C1 | C21H23F2N3 | null | null | 2-[1-cyclopentylidene-2,2-difluoro-2-(1H-imidazol-1-yl)ethyl]-5-(3,3-dimethylbut-1-yn-1-yl)pyridine | null | null | null |
InChI=1S/C25H15ClN2O2/c26-16-10-11-19(24(29)15-6-2-1-3-7-15)20(14-16)25(30)23-22-18(12-13-27-23)17-8-4-5-9-21(17)28-22/h1-14,28H | AHKKGZOHMGMGMN-UHFFFAOYSA-N | ClC1=CC(C(=O)C2=C3NC4=CC=CC=C4C3=CC=N2)=C(C=C1)C(=O)C1=CC=CC=C1 | C25H15ClN2O2 | null | null | 1-(2-benzoyl-5-chlorobenzoyl)-9H-pyrido[3,4-b]indole | null | null | null |
InChI=1S/C23H26N4O4S/c1-23(2,3)31-22(29)27-13-8-11-16(27)20(28)26(4)21-17(15-9-6-5-7-10-15)25-19(32-21)18-24-12-14-30-18/h5-7,9-10,12,14,16H,8,11,13H2,1-4H3/t16-/m0/s1 | AHKLMTSXOHTUNU-INIZCTEOSA-N | CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N(C)C2=C(N=C(S2)C3=NC=CO3)C4=CC=CC=C4 | C23H26N4O4S | CC(C)(C)OC(=O)N1CCCC1C(=O)N(C)C2=C(N=C(S2)C3=NC=CO3)C4=CC=CC=C4 | tert-butyl (2S)-2-[methyl-[2-(1,3-oxazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate | tert-butyl (2S)-2-{methyl[2-(1,3-oxazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]carbamoyl}pyrrolidine-1-carboxylate | null | null | null |
InChI=1S/C16H10Cl2F2N2/c1-9-3-2-4-10(7-9)14-15(17)21-16(18)22(14)13-6-5-11(19)8-12(13)20/h2-8H,1H3 | AHKSNOQTCBKFGX-UHFFFAOYSA-N | CC1=CC=CC(=C1)C1=C(Cl)N=C(Cl)N1C1=C(F)C=C(F)C=C1 | C16H10Cl2F2N2 | null | null | 2,4-dichloro-1-(2,4-difluorophenyl)-5-(3-methylphenyl)-1H-imidazole | null | null | null |
InChI=1S/C20H21N9O3S/c1-4-31-18-22-13-28(23-18)24-19(33-17-10-5-6-11-21-17)32-12-15-14(2)8-7-9-16(15)29-20(30)27(3)25-26-29/h5-11,13H,4,12H2,1-3H3 | AHKURCILFVVCRC-UHFFFAOYSA-N | CCOC1=NN(C=N1)N=C(OCC1=C(C=CC=C1C)N1N=NN(C)C1=O)SC1=CC=CC=N1 | C20H21N9O3S | null | null | [2-methyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methyl N-(3-ethoxy-1H-1,2,4-triazol-1-yl)-1-(pyridin-2-ylsulfanyl)methanimidate | null | null | null |
InChI=1S/C52H74N12O16/c1-7-26(5)42(64-48(75)37(21-40(69)70)58-45(72)34(17-28-9-13-31(66)14-10-28)57-49(76)38(23-65)61-44(71)33(53)20-39(54)68)50(77)59-35(18-29-11-15-32(67)16-12-29)46(73)63-43(27(6)8-2)51(78)60-36(19-30-22-55-24-56-30)47(74)62-41(25(3)4)52(79)80/h9-16,22,24-27,33-38,41-43,65-67H,7-8,17-21,23,53H2,1-6H3... | AHKUTUMZMQLQOV-QUZSIDKSSA-N | CC[C@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](C(C)C)C(O)=O | C52H74N12O16 | null | null | (2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-carbamoylpropanamido]-3-hydroxypropanamido]-3-(4-hydroxyphenyl)propanamido]-3-carboxypropanamido]-3-methylpentanamido]-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido]-3-(1H-imidazol-5-yl)propanamido]-3-methylbutanoic acid | null | null | null |
InChI=1S/C7H7N4OS.2CH3.Sn/c8-7(13)11-10-4-5-6(12)2-1-3-9-5;;;/h1-4H,8H2,(H-,9,11,12);2*1H3;/q3*-1;+4/p-1 | AHKXGLRRHBUGFJ-UHFFFAOYSA-M | [CH3-][Sn+4]12([CH3-])[O-]C3=CC=CN=C3C=[N]1[N-]C(N)=[S]2 | C9H12N4OSSn | null | null | null | null | null | null |
InChI=1S/C28H30N4O2/c33-25(15-23-21-6-1-2-7-22(21)24-18-30-19-32(23)24)27-8-4-9-28(12-10-27,13-11-27)26(34)31-17-20-5-3-14-29-16-20/h1-3,5-7,14,16,18-19,23H,4,8-13,15,17H2,(H,31,34) | AHKXZBCHTGYPLY-UHFFFAOYSA-N | C1CC2(CCC(C1)(CC2)C(=O)NCC3=CN=CC=C3)C(=O)CC4C5=CC=CC=C5C6=CN=CN46 | C28H30N4O2 | C1CC2(CCC(C1)(CC2)C(=O)NCC3=CN=CC=C3)C(=O)CC4C5=CC=CC=C5C6=CN=CN46 | 5-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]-N-(pyridin-3-ylmethyl)bicyclo[3.2.2]nonane-1-carboxamide | 5-(2-{5H-imidazo[4,3-a]isoindol-5-yl}acetyl)-N-[(pyridin-3-yl)methyl]bicyclo[3.2.2]nonane-1-carboxamide | null | null | null |
InChI=1S/C17H20ClN5O9/c1-5-30-14(26)15(31-13(25)10(2)24)32-17(27)22(4)16(20-23(28)29)21(3)9-11-6-7-12(18)19-8-11/h6-8,15H,5,9H2,1-4H3/b20-16+ | AHLCSGURKIJNPY-CAPFRKAQSA-N | CCOC(=O)C(OC(=O)N(C)C(=N\[N](=O)=O)\N(C)CC1=CN=C(Cl)C=C1)OC(=O)C(C)=O | C17H20ClN5O9 | null | null | 1-({[(E)-N-[(6-chloropyridin-3-yl)methyl]-N-methyl-N'-nitrocarbamimidoyl](methyl)carbamoyl}oxy)-2-ethoxy-2-oxoethyl 2-oxopropanoate | null | null | null |
InChI=1S/C11H13ClN4O3S/c1-6-9(15-16(2)11(6)19-3)8-5-4-7(12)10(14-8)20(13,17)18/h4-5H,1-3H3,(H2,13,17,18) | AHLDRKUKUJQCMH-UHFFFAOYSA-N | COC1=C(C)C(=NN1C)C1=CC=C(Cl)C(=N1)[S](N)(=O)=O | C11H13ClN4O3S | null | null | 3-chloro-6-(5-methoxy-1,4-dimethyl-1H-pyrazol-3-yl)pyridine-2-sulfonamide | null | null | null |
InChI=1S/C25H18N.2C13H7N6O2.Ir/c1-17-14-15-23(26-16-17)22-13-7-12-21-19-10-5-6-11-20(19)24(25(21)22)18-8-3-2-4-9-18;2*20-19(21)10-6-4-9(5-7-10)12-15-17-13(18-16-12)11-3-1-2-8-14-11;/h2-12,14-16,24H,1H3;2*1-4,6-8H;/q3*-1;+3 | AHLDWPHYGKSXAL-UHFFFAOYSA-N | C1(=NN=C2[N]([Ir+3]345([C-]6=CC([N](=O)=O)=CC=C26)[C-]2=CC([N](=O)=O)=CC=C2C2=NN=C(N=[N]32)C2=CC=CC=N2)=N1)C1=CC=CC=N1.[C-]41=CC=C2C3=CC=CC=C3C(C2=C1C1=CC=C(C)C=[N]51)C1=CC=CC=C1 | C51H32IrN13O4 | null | null | null | null | null | null |
InChI=1S/C31H36N4O4/c1-21(36)26-15-27(29(32)37)17-28(16-26)33-30(38)34-31(18-24-4-2-3-5-25(24)19-31)9-12-35-10-6-22(7-11-35)14-23-8-13-39-20-23/h2-5,8,13,15-17,20,22H,6-7,9-12,14,18-19H2,1H3,(H2,32,37)(H2,33,34,38) | AHLKPXPJODONLE-UHFFFAOYSA-N | CC(=O)C1=CC(=CC(NC(=O)NC2(CCN3CCC(CC4=COC=C4)CC3)CC3=CC=CC=C3C2)=C1)C(N)=O | C31H36N4O4 | CC(=O)C1=CC(=CC(NC(=O)NC2(CCN3CCC(CC4=COC=C4)CC3)CC3=CC=CC=C3C2)=C1)C(N)=O | null | 3-acetyl-5-({[2-(2-{4-[(furan-3-yl)methyl]piperidin-1-yl}ethyl)-2,3-dihydro-1H-inden-2-yl]carbamoyl}amino)benzamide | null | null | null |
InChI=1S/C14H11N3/c1-2-7-12(8-3-1)16-14-15-10-11-6-4-5-9-13(11)17-14/h1-10H,(H,15,16,17) | AHLKSOXEVRYIRD-UHFFFAOYSA-N | N(C1=CC=CC=C1)C1=NC2=C(C=CC=C2)C=N1 | C14H11N3 | c1ccc(Nc2ncc3ccccc3n2)cc1 | N-phenylquinazolin-2-amine | N-phenylquinazolin-2-amine | {"intermediateNodes":["CHEMONTID:0000485"],"alternativeParents":["CHEMONTID:0000284","CHEMONTID:0001262","CHEMONTID:0004144","CHEMONTID:0002451","CHEMONTID:0004139","CHEMONTID:0004150"],"substituents":["Quinazolinamine","Aniline or substituted anilines","Aminopyrimidine","Benzenoid","Pyrimidine","Monocyclic benzene moi... | {"sg":1,"wo":3,"ep":3,"ca":3,"us":8} | null |
InChI=1S/C31H40N3O11P/c1-21-28(36)42-19-9-17-40-16-6-3-7-18-41-26-14-15-34(30(37)32-26)29-31(2,38)27(35)25(44-29)20-43-46(39,33-21)45-24-13-8-11-22-10-4-5-12-23(22)24/h4-5,8,10-15,21,25,27,29,35,38H,3,6-7,9,16-20H2,1-2H3,(H,33,39)/t21-,25+,27+,29+,31+,46?/m0/s1 | AHLOPHFHCIGFNL-NMRIJONYSA-N | [H][C@]12CO[P](=O)(N[C@@H](C)C(=O)OCCCOCCCCCOC3=NC(=O)N(C=C3)[C@]([H])(O1)[C@](C)(O)[C@@H]2O)OC1=CC=CC2=C1C=CC=C2 | C31H40N3O11P | null | null | (2R,3R,4R,5R,10S)-3,4-dihydroxy-3,10-dimethyl-8-(naphthalen-1-yloxy)-7,12,16,22,28-pentaoxa-1,9,24-triaza-8λ⁵-phosphatricyclo[21.2.2.1²,⁵]octacosa-23,26-diene-8,11,25-trione | null | null | null |
InChI=1S/C27H23ClF3N5O6S/c1-2-40-24(38)25(41-23(37)16-9-6-10-16)42-26(39)34-20-18(12-11-15-7-4-3-5-8-15)22(43-32)35-36(20)21-19(28)13-17(14-33-21)27(29,30)31/h3-5,7-8,13-14,16,25H,2,6,9-10,32H2,1H3,(H,34,39) | AHLQVZOWTXZUJX-UHFFFAOYSA-N | CCOC(=O)C(OC(=O)NC1=C(C#CC2=CC=CC=C2)C(SN)=NN1C1=C(Cl)C=C(C=N1)C(F)(F)F)OC(=O)C1CCC1 | C27H23ClF3N5O6S | null | null | ethyl 2-({[3-(aminosulfanyl)-1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-(2-phenylethynyl)-1H-pyrazol-5-yl]carbamoyl}oxy)-2-(cyclobutanecarbonyloxy)acetate | null | null | null |
InChI=1S/C22H19N3O6/c1-31-20-21(27)24(18-12-13(25(29)30)10-11-16(18)23)17-8-4-2-6-14(17)22(20,28)15-7-3-5-9-19(15)26/h2-12,20,26,28H,23H2,1H3 | AHLSGCNAYCLQFL-UHFFFAOYSA-N | COC1C(=O)N(C2=CC(=CC=C2N)[N](=O)=O)C2=CC=CC=C2C1(O)C1=C(O)C=CC=C1 | C22H19N3O6 | null | null | 1-(2-amino-5-nitrophenyl)-4-hydroxy-4-(2-hydroxyphenyl)-3-methoxy-1,2,3,4-tetrahydroquinolin-2-one | null | null | null |
InChI=1S/C21H26N4O4/c1-4-14-5-7-16(10-14)25-20(27)19(13(3)24-25)23-22-17-8-6-15(11-18(17)26)9-12(2)21(28)29/h6,8-9,11,14,16,22,26H,4-5,7,10H2,1-3H3,(H,28,29)/b12-9+,23-19? | AHMCHIMXTWPTCI-QAYPGHTOSA-N | CCC1CCC(C1)N1N=C(C)C(=NNC2=C(O)C=C(\C=C(/C)C(O)=O)C=C2)C1=O | C21H26N4O4 | null | null | (2E)-3-(4-{2-[1-(3-ethylcyclopentyl)-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-4-ylidene]hydrazin-1-yl}-3-hydroxyphenyl)-2-methylprop-2-enoic acid | null | null | null |
InChI=1S/C22H24O/c1-23-21-15-13-20(14-16-21)22(19-10-6-3-7-11-19)17-12-18-8-4-2-5-9-18/h3,6-7,10-16,18H,2,4-5,8-9H2,1H3 | AHMGNFPZCPWPFV-UHFFFAOYSA-N | COC1=CC=C(C=C1)C(=C=CC2CCCCC2)C3=CC=CC=C3 | C22H24O | COC1=CC=C(C=C1)C(=C=CC2CCCCC2)C3=CC=CC=C3 | 1-(3-cyclohexyl-1-phenylpropa-1,2-dienyl)-4-methoxybenzene | 1-[(1M)-3-cyclohexyl-1-phenylpropa-1,2-dien-1-yl]-4-methoxybenzene | null | null | null |
InChI=1S/C18H22N4O2/c23-18-17-12-14(13-24-16-4-2-1-3-5-16)20-22(17)11-10-21(18)15-6-8-19-9-7-15/h1-5,12,15,19H,6-11,13H2 | AHMHSHBARZJQRZ-UHFFFAOYSA-N | C1CNCCC1N2CCN3C(=CC(=N3)COC4=CC=CC=C4)C2=O | C18H22N4O2 | C1CNCCC1N2CCN3C(=CC(=N3)COC4=CC=CC=C4)C2=O | 2-(phenoxymethyl)-5-piperidin-4-yl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one | 2-(phenoxymethyl)-5-(piperidin-4-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-4-one | null | null | null |
InChI=1S/C14H13NO2.3C6H5.Sn/c1-17-13-8-6-12(7-9-13)15-10-11-4-2-3-5-14(11)16;3*1-2-4-6-5-3-1;/h2-10,16H,1H3;3*1-5H;/q;3*-1;+4/p-1 | AHMLOLQTQVDNIZ-UHFFFAOYSA-M | COC1=CC=C(C=C1)[N]1=CC2=CC=CC=C2[O-][Sn+4]1([C-]1=CC=CC=C1)([C-]1=CC=CC=C1)[C-]1=CC=CC=C1 |c:4,6,13,15,23,25,30,32,37,39,t:2,9,11,21,28,35,(11.55,15.47,;11.55,14,;10.32,13.3,;9,14.07,;7.66,13.3,;7.66,11.76,;9,10.99,;10.32,11.76,;6.43,11.05,;4.82,11.99,;3.22,11.05,;1.61,11.99,;,11.05,;,9.17,;1.61,8.23,;3.22,9.17,;4.82,8... | C32H27NO2Sn | null | null | 2,2,2-tris(benzen-1-uid-1-yl)-3-(4-methoxyphenyl)-1,2-dihydro-1λ³,3λ⁵,2-benzoxazastannine-2,2,2,2-tetrakis(ylium)-1-id-3-yl | null | null | null |
InChI=1S/C12H17N5OS/c1-8-3-5-10(6-4-8)14-12(19)17-16-9(2)7-11(18)15-13/h3-6H,7,13H2,1-2H3,(H,15,18)(H2,14,17,19) | AHMNEIUGSZIUGB-UHFFFAOYSA-N | CC(CC(=O)NN)=NNC(=S)NC1=CC=C(C)C=C1 | C12H17N5OS | null | null | 3-{[1-(hydrazinecarbonyl)propan-2-ylidene]amino}-1-(4-methylphenyl)thiourea | null | null | null |
InChI=1S/C12H13F2N3O3/c13-12(14)3-6(4-12)16-9(18)7-8(17-20-10(7)19)11(5-15)1-2-11/h6-8,17H,1-4H2,(H,16,18) | AHMOMYFNRNHANT-UHFFFAOYSA-N | FC1(F)CC(C1)NC(=O)C1C(NOC1=O)C1(CC1)C#N | C12H13F2N3O3 | null | null | 3-(1-cyanocyclopropyl)-N-(3,3-difluorocyclobutyl)-5-oxo-1,2-oxazolidine-4-carboxamide | null | null | null |
InChI=1S/C35H21F3O/c36-35(37,38)28-17-15-25(16-18-28)30-20-19-29(33-31-7-3-4-8-32(31)39-34(30)33)24-12-9-23(10-13-24)27-14-11-22-5-1-2-6-26(22)21-27/h1-21H | AHMRZEGCSTYBMV-UHFFFAOYSA-N | FC(F)(F)C1=CC=C(C=C1)C1=C2OC3=CC=CC=C3C2=C(C=C1)C1=CC=C(C=C1)C1=CC2=C(C=CC=C2)C=C1 | C35H21F3O | null | null | 3-[4-(naphthalen-2-yl)phenyl]-6-[4-(trifluoromethyl)phenyl]-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene | null | null | null |
InChI=1S/C22H26N4O4S/c1-4-30-20(28)11-10-19(31-22(29)17-8-6-5-7-9-17)15(2)26(14-27)13-18-12-24-16(3)25-21(18)23/h5-9,12,14H,4,10-11,13H2,1-3H3,(H2,23,24,25)/b19-15- | AHMZTXAHUUIDRW-CYVLTUHYSA-N | CCOC(=O)CC/C(=C(\C)/N(CC1=CN=C(N=C1N)C)C=O)/SC(=O)C2=CC=CC=C2 | C22H26N4O4S | CCOC(=O)CCC(=C(C)N(CC1=CN=C(N=C1N)C)C=O)SC(=O)C2=CC=CC=C2 | ethyl (Z)-5-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-4-benzoylsulfanylhex-4-enoate | ethyl (4Z)-5-{N-[(4-amino-2-methylpyrimidin-5-yl)methyl]formamido}-4-[(Z)-benzoylsulfanyl]hex-4-enoate | null | null | null |
InChI=1S/C19H22F3N7O2/c1-11(2)16-13(4)9-23-29(16)24-17(19(20,21)22)31-10-14-12(3)7-6-8-15(14)28-18(30)27(5)25-26-28/h6-9,11H,10H2,1-5H3 | AHNANVRUKIHERQ-UHFFFAOYSA-N | CC(C)C1=C(C)C=NN1N=C(OCC1=C(C=CC=C1C)N1N=NN(C)C1=O)C(F)(F)F | C19H22F3N7O2 | null | null | [2-methyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methyl 2,2,2-trifluoro-N-[4-methyl-5-(propan-2-yl)-1H-pyrazol-1-yl]ethanimidate | null | null | null |
InChI=1S/C19H18BrNO3/c1-3-12-19(23)17(15-6-4-5-7-16(15)20)21(18(19)22)13-8-10-14(24-2)11-9-13/h3-11,17,23H,1,12H2,2H3/t17-,19-/m0/s1 | AHNISYKMQRGVFP-NJPLCYPESA-N | COC1=CC=C(C=C1)N1[C@@H](C2=C(Br)C=CC=C2)[C@@](O)(CC=C)C1=O | C19H18BrNO3 | COC1=CC=C(C=C1)N1C(C2=C(Br)C=CC=C2)C(O)(CC=C)C1=O | null | (3S,4S)-4-(2-bromophenyl)-3-hydroxy-1-(4-methoxyphenyl)-3-(prop-2-en-1-yl)azetidin-2-one | null | null | null |
InChI=1S/C89H116N16O28/c1-8-46(4)73(89(132)133)102-84(127)65(41-71(115)116)98-79(122)59(35-50-16-11-9-12-17-50)93-68(111)43-91-77(120)64(40-70(113)114)97-81(124)61(36-51-18-13-10-14-19-51)96-80(123)62(38-53-23-29-56(109)30-24-53)95-78(121)60(37-52-21-27-55(108)28-22-52)94-69(112)44-92-86(129)74(48(6)106)104-83(126)58(3... | AHNITPOGFRGQPV-DYCPIWJOSA-N | CC[C@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](NC(=O)[C@H](C)N)[C@@H](C)O)[C@@H](... | C89H116N16O28 | null | null | (2S,3S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S,3R)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-aminopropanamido]-3-hydroxybutanamido]-3-(4-hydroxyphenyl)propanamido]-3-carboxypropanoyl]pyrrolidin-2-yl]formamido}-4-methylpentanamido]-3-hydroxybutanamido]acetamido}-3-(4-hydroxyphenyl)propa... | null | null | null |
InChI=1S/C24H30O6/c1-14-4-2-5-15(10-14)19(25)9-8-17-20(26)11-21-23(17)18-7-3-6-16(24(18)30-21)12-29-13-22(27)28/h3,6-7,14-15,17,19-21,23,25-26H,2,4-5,10-13H2,1H3,(H,27,28) | AHNIXSPBEKIGDW-UHFFFAOYSA-N | CC1CCCC(C1)C(O)C#CC1C(O)CC2OC3=C(COCC(O)=O)C=CC=C3C12 | C24H30O6 | null | null | 2-({4-hydroxy-3-[3-hydroxy-3-(3-methylcyclohexyl)prop-1-yn-1-yl]-7-oxatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-trien-9-yl}methoxy)acetic acid | null | null | null |
InChI=1S/C30H20N2/c1-2-6-19(7-3-1)20-10-13-29-25(16-20)26-18-22(12-15-30(26)32-29)21-11-14-28-24(17-21)23-8-4-5-9-27(23)31-28/h1-18,31-32H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D/hD2 | AHNOSEQDSKNCBC-QZDLTEFPSA-N | [2H]N1C2=C([2H])C([2H])=C([2H])C([2H])=C2C2=C([2H])C(=C([2H])C([2H])=C12)C1=C([2H])C([2H])=C2N([2H])C3=C([2H])C([2H])=C(C([2H])=C3C2=C1[2H])C1=C([2H])C([2H])=C([2H])C([2H])=C1[2H] | C30H20N2 | null | null | 6-[(2,3,4,5,6-²H₅)phenyl](²H₁₅)-9H,9'H-3,3'-bicarbazole | null | null | null |
InChI=1S/C73H138O9Si5/c1-53(39-37-40-54(2)50-65(81-86(31,32)72(19,20)21)66(82-87(33,34)73(22,23)24)52-61(9)79-84(27,28)70(13,14)15)47-55(3)45-46-68(75)76-62-43-38-44-67(74)77-63(42-36-35-41-57(62)5)58(6)48-56(4)49-59(7)64(80-85(29,30)71(16,17)18)51-60(8)78-83(25,26)69(10,11)12/h35-37,39-40,45-47,49-50,57-66H,38,41-44,4... | AHNPTNQRNCYGOM-YDOQHREHSA-N | [H][C@@]1(C\C=C\C[C@H](C)[C@H](CCCC(=O)O1)OC(=O)\C=C\C(\C)=C\C(\C)=C\C=C\C(\C)=C\[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C[C@H](C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](C)C\C(C)=C\[C@@H](C)[C@@H](C[C@@H](C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | C73H138O9Si5 | null | null | (6S,7S,9E,12R)-12-[(2S,4E,6R,7R,9R)-7,9-bis[(tert-butyldimethylsilyl)oxy]-4,6-dimethyldec-4-en-2-yl]-7-methyl-2-oxo-1-oxacyclododec-9-en-6-yl (2E,4E,6E,8E,10E,12S,13S,15S)-12,13,15-tris[(tert-butyldimethylsilyl)oxy]-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoate | null | null | null |
InChI=1S/C21H21ClF2N2O3/c22-16-6-4-13(5-7-16)11-26-20(28)18-17(8-9-25-19(18)27)15-3-1-2-14(10-15)12-29-21(23)24/h1-7,10,17-18,21H,8-9,11-12H2,(H,25,27)(H,26,28) | AHNQHAZVAFFRJC-UHFFFAOYSA-N | FC(F)OCC1=CC=CC(=C1)C1CCNC(=O)C1C(=O)NCC1=CC=C(Cl)C=C1 | C21H21ClF2N2O3 | null | null | N-[(4-chlorophenyl)methyl]-4-{3-[(difluoromethoxy)methyl]phenyl}-2-oxopiperidine-3-carboxamide | null | null | null |
InChI=1S/C15H11ClFN3O3S/c16-6-2-5-15(9-18)13-11(3-1-4-12(13)24(21)23-15)22-14-19-7-10(17)8-20-14/h1,3-4,7-8H,2,5-6H2 | AHNRZTYFTAIWEJ-UHFFFAOYSA-N | FC1=CN=C(OC2=C3C(=CC=C2)[S](=O)OC3(CCCCl)C#N)N=C1 | C15H11ClFN3O3S | null | null | 3-(3-chloropropyl)-4-[(5-fluoropyrimidin-2-yl)oxy]-1-oxo-3H-2,1λ⁴-benzoxathiole-3-carbonitrile | null | null | null |
InChI=1S/C25H26N4OS/c1-30-19-12-11-18(27-22(19)14-9-10-14)25-28-23-16-6-3-5-15(13-16)21(23)24(29-25)17-7-4-8-20(26-17)31-2/h4,7-8,11-12,14-16H,3,5-6,9-10,13H2,1-2H3 | AHNUIJWNATZPGO-UHFFFAOYSA-N | COC1=CC=C(N=C1C1CC1)C1=NC(=C2C3CC(CCC3)C2=N1)C1=CC=CC(SC)=N1 | C25H26N4OS | null | null | 4-(6-cyclopropyl-5-methoxypyridin-2-yl)-6-[6-(methylsulfanyl)pyridin-2-yl]-3,5-diazatricyclo[6.3.1.0²,⁷]dodeca-2,4,6-triene | null | null | null |
InChI=1S/C23H18F5N5O4S2/c24-12-3-1-11(2-4-12)8-39-21-16(25)17(30-33(21)19(35)14-9-38-10-29-14)18-15(23(26,27)28)20(36)32(18)22(37)31-6-5-13(34)7-31/h1-4,9-10,13,15,18,34H,5-8H2 | AHNVAZPMIRDFCL-UHFFFAOYSA-N | C1CN(CC1O)C(=O)N2C(C(C2=O)C(F)(F)F)C3=NN(C(=C3F)SCC4=CC=C(C=C4)F)C(=O)C5=CSC=N5 | C23H18F5N5O4S2 | C1CN(CC1O)C(=O)N2C(C(C2=O)C(F)(F)F)C3=NN(C(=C3F)SCC4=CC=C(C=C4)F)C(=O)C5=CSC=N5 | 4-[4-fluoro-5-[(4-fluorophenyl)methylsulfanyl]-1-(1,3-thiazole-4-carbonyl)pyrazol-3-yl]-1-(3-hydroxypyrrolidine-1-carbonyl)-3-(trifluoromethyl)azetidin-2-one | 4-(4-fluoro-5-{[(4-fluorophenyl)methyl]sulfanyl}-1-(1,3-thiazole-4-carbonyl)-1H-pyrazol-3-yl)-1-(3-hydroxypyrrolidine-1-carbonyl)-3-(trifluoromethyl)azetidin-2-one | null | null | null |
InChI=1S/C25H22BrN3O3/c26-21-13-11-19(12-14-21)23-25(31)29(32-17-18-7-3-1-4-8-18)24(20-9-5-2-6-10-20)27-16-15-22(30)28(23)27/h1-14,23-24H,15-17H2/t23-,24-/m0/s1 | AHNXETPIVGVWBT-ZBXWWWQKSA-N | BrC1=CC=C(C=C1)[C@@H]1N2N(CCC2=O)[C@@H](N(OCC2=CC=CC=C2)C1=O)C1=CC=CC=C1 | C25H22BrN3O3 | null | null | (1S,4S)-2-(benzyloxy)-4-(4-bromophenyl)-1-phenyl-hexahydro-1H-pyrazolo[1,2-a][1,2,4]triazine-3,6-dione | null | null | null |
InChI=1S/C15H11Cl3F4N2O2/c16-14(17,18)4-5-25-8-10-11(19)2-1-3-12(10)26-13-23-6-9(7-24-13)15(20,21)22/h1-3,6-7H,4-5,8H2 | AHNZXAAEJFUCMK-UHFFFAOYSA-N | FC1=CC=CC(OC2=NC=C(C=N2)C(F)(F)F)=C1COCCC(Cl)(Cl)Cl | C15H11Cl3F4N2O2 | null | null | 2-{3-fluoro-2-[(3,3,3-trichloropropoxy)methyl]phenoxy}-5-(trifluoromethyl)pyrimidine | null | null | null |
InChI=1S/C23H16ClF8N5O3S/c1-3-17-33-19(23(30,31)32)18(41-17)10-7-12(22(27,28)29)16(8-13(10)24)39-9-11-14(37-21(38)36(2)34-35-37)5-4-6-15(11)40-20(25)26/h4-8,20H,3,9H2,1-2H3 | AHOCMMKBXTUUTQ-UHFFFAOYSA-N | CCC1=NC(=C(S1)C1=CC(=C(OCC2=C(C=CC=C2OC(F)F)N2N=NN(C)C2=O)C=C1Cl)C(F)(F)F)C(F)(F)F | C23H16ClF8N5O3S | null | null | 1-[2-({5-chloro-4-[2-ethyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]-2-(trifluoromethyl)phenoxy}methyl)-3-(difluoromethoxy)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C20H17F3N6O3S/c1-26(2)33(31,32)16-11-15(27-7-3-4-8-27)13-24-19(16)28-9-5-14(12-18(28)30)29-10-6-17(25-29)20(21,22)23/h3-13H,1-2H3 | AHOFOILHDAPPJT-UHFFFAOYSA-N | CN(C)[S](=O)(=O)C1=C(N=CC(=C1)N1C=CC=C1)N1C=CC(=CC1=O)N1C=CC(=N1)C(F)(F)F | C20H17F3N6O3S | null | null | N,N-dimethyl-2-oxo-5'-(1H-pyrrol-1-yl)-4-[3-(trifluoromethyl)-1H-pyrazol-1-yl]-2H-[1,2'-bipyridine]-3'-sulfonamide | null | null | null |
InChI=1S/C30H36F3N3O6/c1-19-5-3-4-6-21(19)16-36-17-26(25(28(38)34-40)7-8-27(36)37)29(39)35-11-9-23(10-12-35)42-18-20-13-22(30(31,32)33)15-24(14-20)41-2/h3-6,13-15,23,25-26,40H,7-12,16-18H2,1-2H3,(H,34,38)/t25-,26-/m0/s1 | AHOGIQYUKACDLP-UIOOFZCWSA-N | COC1=CC(COC2CCN(CC2)C(=O)[C@H]2CN(CC3=C(C)C=CC=C3)C(=O)CC[C@@H]2C(=O)NO)=CC(=C1)C(F)(F)F | C30H36F3N3O6 | COC1=CC(COC2CCN(CC2)C(=O)C2CN(CC3=C(C)C=CC=C3)C(=O)CCC2C(=O)NO)=CC(=C1)C(F)(F)F | null | (3R,4S)-N-hydroxy-3-(4-{[3-methoxy-5-(trifluoromethyl)phenyl]methoxy}piperidine-1-carbonyl)-1-[(2-methylphenyl)methyl]-7-oxoazepane-4-carboxamide | null | null | null |
InChI=1S/C59H37BF3N3S/c1-58(2,3)33-23-25-34(26-24-33)64-45-21-10-6-15-39(45)51-46(64)31-41-36-14-5-9-20-44(36)65-47-29-32(35-13-4-8-18-42(35)59(61,62)63)30-48-53(47)60(54(51)57(41)65)43-19-12-17-37-38-27-28-50-52(56(38)66(48)55(37)43)40-16-7-11-22-49(40)67-50/h4-31H,1-3H3 | AHOHVPCAGQUPRM-UHFFFAOYSA-N | CC(C)(C)C1=CC=C(C=C1)N1C2=CC=CC=C2C2=C3B4C5=CC=CC6=C5N(C5=C7C(SC8=CC=CC=C78)=CC=C65)C5=CC(=CC(N6C7=CC=CC=C7C(C=C12)=C36)=C45)C1=C(C=CC=C1)C(F)(F)F | C59H37BF3N3S | null | null | 10-(4-tert-butylphenyl)-23-[2-(trifluoromethyl)phenyl]-35-thia-10,20,26-triaza-1-boratridecacyclo[23.19.1.1²,¹³.1²⁶,⁴⁰.0³,¹¹.0⁴,⁹.0¹⁴,¹⁹.0²¹,⁴⁵.0²⁷,³⁹.0²⁸,³⁶.0²⁹,³⁴.0²⁰,⁴⁷.0⁴⁴,⁴⁶]heptatetraconta-2,4,6,8,11,13(47),14,16,18,21(45),22,24,27,29,31,33,36,38,40(46),41,43-henicosaene | null | null | null |
InChI=1S/C11H20O2/c1-9-5-3-7-11(12-9)8-4-6-10(2)13-11/h9-10H,3-8H2,1-2H3/i7D2,8D2 | AHOKGTBIWXGZNE-OSEHSPPNSA-N | [2H]C1([2H])CCC(C)OC11OC(C)CCC1([2H])[2H] | C11H20O2 | null | null | 2,8-dimethyl(5,5,11,11-²H₄)-1,7-dioxaspiro[5.5]undecane | null | null | null |
InChI=1S/C24H27N5O2/c1-14(2)26-23(30)27-17-8-6-7-15(11-17)21-18(13-25-29-21)22-28-19-12-16(24(3,4)5)9-10-20(19)31-22/h6-14H,1-5H3,(H,25,29)(H2,26,27,30) | AHOLXAFCNWPYCD-UHFFFAOYSA-N | CC(C)NC(=O)NC1=CC=CC(=C1)C1=NNC=C1C1=NC2=CC(=CC=C2O1)C(C)(C)C | C24H27N5O2 | null | null | 1-{3-[4-(5-tert-butyl-1,3-benzoxazol-2-yl)-1H-pyrazol-3-yl]phenyl}-3-(propan-2-yl)urea | null | null | null |
InChI=1S/C12H4N4.2C6H5N2O2.Ni/c13-5-11(6-14)9-1-2-10(4-3-9)12(7-15)8-16;2*9-7-5-3-1-2-4-6(5)8-10;/h1-4H;2*1-4H,(H-,9,10);/q;2*-1;+3 | AHOPNBKHBQDFSQ-UHFFFAOYSA-N | N#CC(C#N)=C1C=CC(C=C1)=C(C#N)C#N.O[N]1=C2C=CC=CC2=[N]([O-])[Ni+3]11[N](O)=C2C=CC=CC2=[N]1[O-] |c:6,9,17,19,21,32,34,37,t:24,30,(,4.62,;1.33,3.85,;2.67,3.08,;2.67,1.54,;2.67,,;4,3.85,;5.33,3.08,;6.67,3.85,;6.67,5.39,;5.33,6.16,;4,5.39,;8,6.16,;9.34,5.39,;10.67,4.62,;8,7.7,;8,9.24,;5.76,10.78,;6.24,12.24,;7.7,12.72,;9.04... | C24H14N8NiO4 | null | null | null | null | null | null |
InChI=1S/C10H12O2.3CO.Cr/c1-8-2-4-9(5-3-8)6-7-10(11)12;3*1-2;/h2-5H,6-7H2,1H3,(H,11,12);;;; | AHOPQMAMBUGSEX-UHFFFAOYSA-N | [Cr]12345(C#[O])(C#[O])(C#[O])[CH]6=[CH]1[C]2(CCC([O-])=O)=[CH]3[CH]4=[C]56C.[H+] | C13H12CrO5 | null | null | hydrogen 3-[1,1,1-tris(hydroxymethyl)-5-methyl-1-chromahexacyclo[3.2.0.0¹,³.0¹,⁴.0¹,⁶.0²,⁷]hepta-2,4,6-trien-2-yl]propanoate | null | null | null |
InChI=1S/C19H17Cl2N5O/c20-16-6-3-4-13(23-16)12-14-17(21)24-18(15-5-1-2-7-22-15)25-19(14)26-8-10-27-11-9-26/h1-7H,8-12H2 | AHOVBUKJSOJGFG-UHFFFAOYSA-N | ClC1=NC(CC2=C(Cl)N=C(N=C2N2CCOCC2)C2=CC=CC=N2)=CC=C1 | C19H17Cl2N5O | null | null | 4-{6-chloro-5-[(6-chloropyridin-2-yl)methyl]-2-(pyridin-2-yl)pyrimidin-4-yl}morpholine | null | null | null |
InChI=1S/C26H32F2N3O6P/c1-5-35-38(33,36-6-2)18-31-13-12-24(30-31)29-25(32)20-14-22(16-23(15-20)37-19(3)4)34-17-26(27,28)21-10-8-7-9-11-21/h7-16,19H,5-6,17-18H2,1-4H3,(H,29,30,32) | AHOZOUDAYIVTPQ-UHFFFAOYSA-N | CCOP(=O)(CN1C=CC(=N1)NC(=O)C2=CC(=CC(=C2)OC(C)C)OCC(C3=CC=CC=C3)(F)F)OCC | C26H32F2N3O6P | CCOP(=O)(CN1C=CC(=N1)NC(=O)C2=CC(=CC(=C2)OC(C)C)OCC(C3=CC=CC=C3)(F)F)OCC | N-[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]-3-(2,2-difluoro-2-phenylethoxy)-5-propan-2-yloxybenzamide | diethyl ({3-[3-(2,2-difluoro-2-phenylethoxy)-5-(propan-2-yloxy)benzamido]-1H-pyrazol-1-yl}methyl)phosphonate | {"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000321","CHEMONTID:0002341","CHEMONTID:0004742","CHEMONTID:0000128","CHEMONTID:0004482","CHEMONTID:0003886","CHEMONTID:0001169","CHEMONTID:0004144","CHEMONTID:0000087","CHEMONTID:0001663","CHEMONTID:0004139","CHEMONTID:0000400","CHEMONTID:0000278","CHEMONTID:000... | {"wo":1,"us":5} | null |
InChI=1S/C27H25NO4/c1-28(26(29)18-17-22-11-5-2-6-12-22)25(21-31-19-23-13-7-3-8-14-23)27(30)32-20-24-15-9-4-10-16-24/h2-18,21H,19-20H2,1H3/b18-17+,25-21? | AHOZYNPWDBJYRP-BJZUREKMSA-N | CN(C(=O)\C=C\C1=CC=CC=C1)C(=COCC1=CC=CC=C1)C(=O)OCC1=CC=CC=C1 | C27H25NO4 | null | null | benzyl 3-(benzyloxy)-2-[(2E)-N-methyl-3-phenylprop-2-enamido]prop-2-enoate | null | null | null |
InChI=1S/C73H126N18O19S2/c1-13-42(8)59(73(109)110)90-69(105)53(34-40(4)5)87-71(107)58(41(6)7)89-67(103)51(28-32-112-12)85-72(108)60(44(10)93)91-66(102)49(25-26-55(77)94)82-57(96)37-79-63(99)47(23-17-19-29-74)81-56(95)36-78-61(97)43(9)80-64(100)48(24-18-20-30-75)83-65(101)50(27-31-111-11)84-68(104)52(33-39(2)3)86-70(106... | AHPCRJBTBRBIHJ-APJYMPACSA-N | CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC1=CC=CC=C1)[C@@H](C)O)C(C)C)C(O)=O | C73H126N18O19S2 | CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(CCSC)NC(=O)C(NC(=O)C(CCC(N)=O)NC(=O)CNC(=O)C(CCCCN)NC(=O)CNC(=O)C(C)NC(=O)C(CCCCN)NC(=O)C(CCSC)NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(N)CC1=CC=CC=C1)C(C)O)C(C)C)C(O)=O | null | (2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-{2-[(2S)-6-amino-2-{2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-phenylpropanamido]-3-hydroxypropanamido]-4-methylpentanamido]-4-(methylsulfanyl)butanamido]hexanamido]propanamido]acetamido}hexanamido]acetamido}-4-carbamoylbutanamido]-3-hydroxybut... | null | null | null |
InChI=1S/C53H79N17O12S/c1-29(63-45(75)36(18-10-22-60-52(55)56)66-48(78)38(24-30-12-3-2-4-13-30)67-44(74)34-17-9-21-59-34)43(73)64-37(19-11-23-61-53(57)58)46(76)69-40(26-42(71)72)50(80)68-39(25-31-27-62-33-15-6-5-14-32(31)33)49(79)65-35(16-7-8-20-54)47(77)70-41(28-83)51(81)82/h2-6,12-15,27,29,34-41,59,62,83H,7-11,16-26,... | AHPDGEOWJNCMMU-ZUVRLUBISA-N | C[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(O)=O | C53H79N17O12S | null | null | (3S)-3-{[(1S)-1-{[(1S)-5-amino-1-{[(1R)-1-carboxy-2-sulfanylethyl]carbamoyl}pentyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-3-[(2S)-5-carbamimidamido-2-[(2S)-2-[(2S)-5-carbamimidamido-2-[(2S)-3-phenyl-2-{[(2S)-pyrrolidin-2-yl]formamido}propanamido]pentanamido]propanamido]pentanamido]propanoic acid | null | null | null |
InChI=1S/C20H12ClF9N4O3S/c1-2-38(36,37)12-5-4-11(10-3-6-14(21)31-8-10)33-16(12)34-9-32-13(7-15(34)35)17(22,23)18(24,25)19(26,27)20(28,29)30/h3-9H,2H2,1H3 | AHPFTBGRLOVDTG-UHFFFAOYSA-N | CC[S](=O)(=O)C1=C(N=C(C=C1)C1=CN=C(Cl)C=C1)N1C=NC(=CC1=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | C20H12ClF9N4O3S | null | null | 3-[6'-chloro-5-(ethanesulfonyl)-[2,3'-bipyridin]-6-yl]-6-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-3,4-dihydropyrimidin-4-one | null | null | null |
InChI=1S/C36H40O5Si/c1-42(2,30-21-13-6-14-22-30)41-36-34(39-25-29-19-11-5-12-20-29)32(38-24-28-17-9-4-10-18-28)31(33-35(36)40-33)26-37-23-27-15-7-3-8-16-27/h3-22,31-36H,23-26H2,1-2H3/t31-,32-,33+,34+,35+,36+/m1/s1 | AHPGKKYSKZBXOJ-XYTQFZDWSA-N | [H][C@@]12O[C@]1([H])[C@@H](O[Si](C)(C)C1=CC=CC=C1)[C@@H](OCC1=CC=CC=C1)[C@H](OCC1=CC=CC=C1)[C@H]2COCC1=CC=CC=C1 | C36H40O5Si | [H]C12OC1([H])C(O[Si](C)(C)C1=CC=CC=C1)C(OCC1=CC=CC=C1)C(OCC1=CC=CC=C1)C2COCC1=CC=CC=C1 | null | {[(1S,2S,3S,4R,5R,6S)-3,4-bis(benzyloxy)-5-[(benzyloxy)methyl]-7-oxabicyclo[4.1.0]heptan-2-yl]oxy}dimethylphenylsilane | null | null | null |
InChI=1S/C18H21NO4.ClH/c20-16-8-13-22-17-14(16)6-4-7-15(17)18(21)23-12-5-11-19-9-2-1-3-10-19;/h4,6-8,13H,1-3,5,9-12H2;1H | AHPIBLCRLXLHIQ-UHFFFAOYSA-N | Cl.O=C(OCCCN1CCCCC1)C1=C2OC=CC(=O)C2=CC=C1 | C18H22ClNO4 | null | null | 3-(piperidin-1-yl)propyl 4-oxo-4H-chromene-8-carboxylate hydrochloride | null | null | null |
InChI=1S/C15H20O2/c1-11-6-5-7-12(2)14(17)10-15(3,4)9-8-13(11)16/h6,8-9H,2,5,7,10H2,1,3-4H3/b9-8+,11-6+ | AHPMZWCWMYDWQA-LJOQIOMMSA-N | C/C/1=C\CCC(=C)C(=O)CC(/C=C/C1=O)(C)C | C15H20O2 | CC1=CCCC(=C)C(=O)CC(C=CC1=O)(C)C | (2E,10E)-4,4,11-trimethyl-7-methylidenecycloundeca-2,10-diene-1,6-dione | (2E,10E)-4,4,11-trimethyl-7-methylidenecycloundeca-2,10-diene-1,6-dione | null | null | null |
InChI=1S/2C17H14N.C16H29O2.Ir/c2*1-12-4-3-5-15(10-12)16-9-8-14-7-6-13(2)11-17(14)18-16;1-8-15(6,9-2)13(17)12(5)14(18)16(7,10-3)11-4;/h2*3-4,6-11H,1-2H3;8-11H2,1-7H3;/q3*-1;+3 | AHPSPNJGYRBSFK-UHFFFAOYSA-N | CCC(C)(CC)C1=[O][Ir+3]234([O]=C([C-]1C)C(C)(CC)CC)[C-]1=CC=C(C)C=C1C1=CC=C5C=CC(C)=CC5=[N]21.CC1=CC2=[N]3C(=CC=C2C=C1)C1=CC(C)=CC=[C-]41 | C50H57IrN2O2 | null | null | null | null | null | null |
InChI=1S/C22H22ClNO3/c23-18-8-6-17(7-9-18)14-24-15-19(25)16-26-20-10-12-22(13-11-20)27-21-4-2-1-3-5-21/h1-13,19,24-25H,14-16H2 | AHPVOHNCLZZYJA-UHFFFAOYSA-N | OC(CNCC1=CC=C(Cl)C=C1)COC1=CC=C(OC2=CC=CC=C2)C=C1 | C22H22ClNO3 | null | null | 1-{[(4-chlorophenyl)methyl]amino}-3-(4-phenoxyphenoxy)propan-2-ol | null | null | null |
InChI=1S/C12H16N2O5/c1-12(2,3)19-11(15)7-18-8-4-5-9(13)10(6-8)14(16)17/h4-6H,7,13H2,1-3H3 | AHPXDEPTCYUKMR-UHFFFAOYSA-N | CC(C)(C)OC(=O)COC1=CC(=C(C=C1)N)[N+](=O)[O-] | C12H16N2O5 | CC(C)(C)OC(=O)COC1=CC(=C(C=C1)N)[N+](=O)[O-] | tert-butyl 2-(4-amino-3-nitrophenoxy)acetate | tert-butyl 2-(4-amino-3-nitrophenoxy)acetate | null | null | null |
InChI=1S/C14H18ClNO2/c1-10-5-6-13(18-2)11(8-10)12-4-3-7-16(12)14(17)9-15/h5-6,8,12H,3-4,7,9H2,1-2H3 | AHQJAHOBCNHCMX-UHFFFAOYSA-N | CC1=CC(=C(C=C1)OC)C2CCCN2C(=O)CCl | C14H18ClNO2 | CC1=CC(=C(C=C1)OC)C2CCCN2C(=O)CCl | 2-chloro-1-[2-(2-methoxy-5-methylphenyl)pyrrolidin-1-yl]ethanone | 2-chloro-1-[2-(2-methoxy-5-methylphenyl)pyrrolidin-1-yl]ethan-1-one | null | null | null |
InChI=1S/C47H28N4O/c48-29-30-22-24-31(25-23-30)35-18-11-21-40-43(35)52-42-27-26-34(28-41(42)47(40)38-19-9-7-16-36(38)37-17-8-10-20-39(37)47)46-50-44(32-12-3-1-4-13-32)49-45(51-46)33-14-5-2-6-15-33/h1-28H | AHQPQGVLYJRTDD-UHFFFAOYSA-N | C1=CC=C(C=C1)C2=NC(=NC(=N2)C3=CC4=C(C=C3)OC5=C(C=CC=C5C46C7=CC=CC=C7C8=CC=CC=C68)C9=CC=C(C=C9)C#N)C1=CC=CC=C1 | C47H28N4O | C1=CC=C(C=C1)C2=NC(=NC(=N2)C3=CC4=C(C=C3)OC5=C(C=CC=C5C46C7=CC=CC=C7C8=CC=CC=C68)C9=CC=C(C=C9)C#N)C1=CC=CC=C1 | 4-[7'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]benzonitrile | 4-[2'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthen]-5'-yl]benzonitrile | null | null | null |
InChI=1S/C20H12F3N7O5S2/c1-36(34)19-17(26-15-6-5-11(8-27(15)19)29-9-12(7-25-29)30(32)33)28-10-24-16-13(18(28)31)3-2-4-14(16)37(35)20(21,22)23/h2-10H,1H3 | AHQQVVHUWYHHFD-UHFFFAOYSA-N | C[S](=O)C1=C(N=C2C=CC(=CN12)N1C=C(C=N1)[N](=O)=O)N1C=NC2=C(C=CC=C2C1=O)[S](=O)C(F)(F)F | C20H12F3N7O5S2 | null | null | 3-[3-methanesulfinyl-6-(4-nitro-1H-pyrazol-1-yl)imidazo[1,2-a]pyridin-2-yl]-8-trifluoromethanesulfinyl-3,4-dihydroquinazolin-4-one | null | null | null |
InChI=1S/C14H23NO3.ClH/c1-2-3-4-5-8-15-10-14(18)11-6-7-12(16)13(17)9-11;/h6-7,9,14-18H,2-5,8,10H2,1H3;1H | AHQUCGRAGDUSID-UHFFFAOYSA-N | Cl.CCCCCCNCC(O)C1=CC(O)=C(O)C=C1 | C14H24ClNO3 | null | null | 4-[2-(hexylamino)-1-hydroxyethyl]benzene-1,2-diol hydrochloride | null | null | null |
InChI=1S/C16H36N.C11H23BO.2CH3.FH.Sn/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-6-11(9-10(4)5)12(13,7-2)8-3;;;;/h5-16H2,1-4H3;10,13H,6-8H2,1-5H3;2*1H3;1H;/q+1;3*-1;;+3/p-1 | AHQUQYBHNOATKD-UHFFFAOYSA-M | CCCC[N+](CCCC)(CCCC)CCCC.CC[C-]1=[C-](C(C)C)[Sn+4]([CH3-])([CH3-])([F-])[OH-][B+3]1([CH2-]C)[CH2-]C |c:18,(,5.33,;1.33,4.56,;2.67,5.33,;4,4.56,;5.33,5.33,;6.67,6.1,;8,5.33,;9.34,6.1,;10.67,5.33,;4.56,6.67,;5.33,8,;4.56,9.34,;5.33,10.67,;6.1,4,;5.33,2.67,;6.1,1.33,;5.33,,;4.15,12.21,;5.48,12.98,;5.48,14.52,;4.24,15.42,;... | C29H65BFNOSn | null | null | 5,5-bis(ethan-1-uid-1-yl)-4-ethyl-2,2-dimethanuidyl-3-(propan-2-yl)-2-(λ²-fluoranidyl)-1,2-dihydro-1,2,5λ¹-oxastannaborole-5,5,5-triium-2,2,2,2-tetrakis(ylium)-1,3,4-triuide; tetrabutylazanium | null | null | null |
InChI=1S/C33H45FN2O4/c1-5-7-8-9-11-29-32(33(38)39)27(25-13-12-24-16-17-40-30(24)19-25)20-35(29)21-31(37)36(23(4)10-6-2)26-14-15-28(34)22(3)18-26/h12-15,18-19,23,27,29,32H,5-11,16-17,20-21H2,1-4H3,(H,38,39)/t23?,27-,29+,32-/m1/s1 | AHQVGDMUSOTJHR-VQWCRFFOSA-N | CCCCCC[C@H]1[C@@H]([C@H](CN1CC(=O)N(C(C)CCC)C1=CC(C)=C(F)C=C1)C1=CC=C2CCOC2=C1)C(O)=O | C33H45FN2O4 | CCCCCCC1C(C(CN1CC(=O)N(C(C)CCC)C1=CC(C)=C(F)C=C1)C1=CC=C2CCOC2=C1)C(O)=O | null | (2S,3R,4S)-4-(2,3-dihydro-1-benzofuran-6-yl)-1-{[(4-fluoro-3-methylphenyl)(pentan-2-yl)carbamoyl]methyl}-2-hexylpyrrolidine-3-carboxylic acid | null | null | null |
InChI=1S/C15H16BrClFN3OS/c1-6-5-22-13-8-12(11(18)9(16)10(13)17)19-15(23-4)20-14(8)21(3)7(6)2/h6-7H,5H2,1-4H3/t6?,7-/m1/s1 | AHQWACZROCZAPB-COBSHVIPSA-N | C[C@@H]1C(COC2=C(C(=C(C3=C2C(=NC(=N3)SC)N1C)F)Br)Cl)C | C15H16BrClFN3OS | CC1COC2=C(C(=C(C3=C2C(=NC(=N3)SC)N(C1C)C)F)Br)Cl | (13R)-7-bromo-8-chloro-6-fluoro-12,13,14-trimethyl-3-methylsulfanyl-10-oxa-2,4,14-triazatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaene | (13R)-7-bromo-8-chloro-6-fluoro-12,13,14-trimethyl-3-(methylsulfanyl)-10-oxa-2,4,14-triazatricyclo[7.5.1.0⁵,¹⁵]pentadeca-1,3,5(15),6,8-pentaene | null | null | null |
InChI=1S/C14H15BrN6OS/c1-7(16)11(22)12-9(15)10-13(23-12)14(20-21-19-10)18-6-8-2-4-17-5-3-8/h2-5,7,11,22H,6,16H2,1H3,(H,18,19,20)/t7-,11?/m0/s1 | AHQWOUPRVWSGHU-RGENBBCFSA-N | C[C@@H](C(C1=C(C2=C(S1)C(=NN=N2)NCC3=CC=NC=C3)Br)O)N | C14H15BrN6OS | CC(C(C1=C(C2=C(S1)C(=NN=N2)NCC3=CC=NC=C3)Br)O)N | (2S)-2-amino-1-[7-bromo-4-(pyridin-4-ylmethylamino)thieno[3,2-d]triazin-6-yl]propan-1-ol | (2S)-2-amino-1-(7-bromo-4-{[(pyridin-4-yl)methyl]amino}thieno[3,2-d][1,2,3]triazin-6-yl)propan-1-ol | null | null | null |
InChI=1S/C18H19F5N4O7S/c1-3-5-24-15(29)11-6-12(35(32,33)4-2)16(26(30)8-11)25-10-27(31)14(7-13(25)28)34-9-17(19,20)18(21,22)23/h6-8,10H,3-5,9H2,1-2H3,(H,24,29) | AHQYAPBYCPZOOH-UHFFFAOYSA-N | CCCNC(=O)C1=CC(=C(N2C=[N](=O)C(OCC(F)(F)C(F)(F)F)=CC2=O)[N](=O)=C1)[S](=O)(=O)CC | C18H19F5N4O7S | null | null | 6-[1,4-dioxo-6-(2,2,3,3,3-pentafluoropropoxy)-3,4-dihydro-1λ⁵-pyrimidin-3-yl]-5-(ethanesulfonyl)-1-oxo-N-propyl-1λ⁵-pyridine-3-carboxamide | null | null | null |
InChI=1S/C20H15ClF2N2O3/c1-3-27-18(26)9-15(14-6-4-5-7-17(14)21)16(10-24)13-8-12(2)19(25-11-13)28-20(22)23/h1,4-8,11,15-16,20H,9H2,2H3/t15-,16-/m1/s1 | AHRCUMLODSXGBI-HZPDHXFCSA-N | CC1=CC(=CN=C1OC(F)F)[C@@H](C#N)[C@H](CC(=O)OC#C)C1=C(Cl)C=CC=C1 | C20H15ClF2N2O3 | null | null | ethynyl (3S,4S)-3-(2-chlorophenyl)-4-cyano-4-[6-(difluoromethoxy)-5-methylpyridin-3-yl]butanoate | null | null | null |
InChI=1S/C19H16F3N5O2S/c1-10-5-3-6-11(18(30)23-2)15(10)25-17(28)13-9-14(29-19(21)22)26-27(13)16-12(20)7-4-8-24-16/h3-9,19H,1-2H3,(H,23,30)(H,25,28) | AHRGHMHYDOMFGS-UHFFFAOYSA-N | CNC(=S)C1=C(NC(=O)C2=CC(OC(F)F)=NN2C2=C(F)C=CC=N2)C(C)=CC=C1 | C19H16F3N5O2S | null | null | 3-(difluoromethoxy)-1-(3-fluoropyridin-2-yl)-N-[2-methyl-6-(methylcarbamothioyl)phenyl]-1H-pyrazole-5-carboxamide | null | null | null |
InChI=1S/C18H10F4N6O/c19-11-5-15(28-9-14(26-27-28)13-3-1-2-4-23-13)16(6-12(11)20)29-18-24-7-10(8-25-18)17(21)22/h1-9,17H | AHRGRRLYDBTRNQ-UHFFFAOYSA-N | FC(F)C1=CN=C(OC2=C(C=C(F)C(F)=C2)N2C=C(N=N2)C2=CC=CC=N2)N=C1 | C18H10F4N6O | null | null | 2-{4,5-difluoro-2-[4-(pyridin-2-yl)-1H-1,2,3-triazol-1-yl]phenoxy}-5-(difluoromethyl)pyrimidine | null | null | null |
InChI=1S/C14H13BrO2S/c1-16-11-5-8-14(13(9-11)17-2)18-12-6-3-10(15)4-7-12/h3-9H,1-2H3 | AHRGWWLNZHCNLT-UHFFFAOYSA-N | COC1=CC(OC)=C(SC2=CC=C(Br)C=C2)C=C1 | C14H13BrO2S | COC1=CC(OC)=C(SC2=CC=C(Br)C=C2)C=C1 | 1-(4-bromophenyl)sulfanyl-2,4-dimethoxybenzene | 1-[(4-bromophenyl)sulfanyl]-2,4-dimethoxybenzene | {"alternativeParents":["CHEMONTID:0004111","CHEMONTID:0002359","CHEMONTID:0004742","CHEMONTID:0000138","CHEMONTID:0001098","CHEMONTID:0000128","CHEMONTID:0001029","CHEMONTID:0003260","CHEMONTID:0001515","CHEMONTID:0004150"],"directParent":"CHEMONTID:0003864","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul... | null | null |
InChI=1S/C17H26N2O3/c1-4-10-18(11-5-2)14-7-8-15-13(12-14)6-9-16(22-3)17(15)19(20)21/h6,9,14H,4-5,7-8,10-12H2,1-3H3 | AHRILNKKNKMZOM-UHFFFAOYSA-N | CCCN(CCC)C1CCC2=C(C1)C=CC(=C2[N+](=O)[O-])OC | C17H26N2O3 | CCCN(CCC)C1CCC2=C(C1)C=CC(=C2[N+](=O)[O-])OC | 6-methoxy-5-nitro-N,N-dipropyl-1,2,3,4-tetrahydronaphthalen-2-amine | 6-methoxy-5-nitro-N,N-dipropyl-1,2,3,4-tetrahydronaphthalen-2-amine | {"alternativeParents":["CHEMONTID:0000048","CHEMONTID:0003999","CHEMONTID:0004612","CHEMONTID:0000138","CHEMONTID:0003899","CHEMONTID:0000128","CHEMONTID:0002239","CHEMONTID:0003633","CHEMONTID:0001508","CHEMONTID:0003865","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0003609"],"directParent":"CHEMONTID:0002275","... | {"us":3} | null |
InChI=1S/C17H12F3NO4S/c1-25-16(22)12-6-5-11-7-8-21(15(11)9-12)26(23,24)14-4-2-3-13(10-14)17(18,19)20/h2-10H,1H3 | AHRPGJCWSKEVAP-UHFFFAOYSA-N | COC(=O)C1=CC=C2C=CN(C2=C1)[S](=O)(=O)C1=CC(=CC=C1)C(F)(F)F | C17H12F3NO4S | null | null | methyl 1-[3-(trifluoromethyl)benzenesulfonyl]-1H-indole-6-carboxylate | null | null | null |
InChI=1S/C26H27F6NS2/c1-18(17-19-9-3-2-4-10-19)35-24(33-22-13-7-6-12-21(22)27)15-16-34-23-14-8-5-11-20(23)25(28,29)26(30,31)32/h5-8,11-16,18-19H,2-4,9-10,17H2,1H3/b16-15+,33-24? | AHRWSVWMCIKJOT-GSFTTYKOSA-N | CC(CC1CCCCC1)SC(\C=C\SC1=C(C=CC=C1)C(F)(F)C(F)(F)F)=NC1=C(F)C=CC=C1 | C26H27F6NS2 | null | null | (2E)-1-[(1-cyclohexylpropan-2-yl)sulfanyl]-N-(2-fluorophenyl)-3-{[2-(1,1,2,2,2-pentafluoroethyl)phenyl]sulfanyl}prop-2-en-1-imine | null | null | null |
InChI=1S/C30H15N5O/c31-16-22(17-32)25-14-11-21(15-26(25)23(18-33)19-34)20-9-12-24(13-10-20)35-27-5-1-3-7-29(27)36-30-8-4-2-6-28(30)35/h1-15H | AHRXSVNGCFUXPN-UHFFFAOYSA-N | N#CC(C#N)=C1C=CC(=CC1=C(C#N)C#N)C1=CC=C(C=C1)N1C2=CC=CC=C2OC2=CC=CC=C12 | C30H15N5O | null | null | 2-[6-(dicyanomethylidene)-3-[4-(10H-phenoxazin-10-yl)phenyl]cyclohexa-2,4-dien-1-ylidene]propanedinitrile | null | null | null |
InChI=1S/C34H46N5O6S.2ClH/c1-22-26(32(34(42)43)37-31(22)29(23(2)40)33(37)41)21-36-27-8-6-7-25-24(9-10-28(30(25)27)46(36,44)45)11-14-39-18-15-38(16-19-39,17-20-39)13-5-3-4-12-35;;/h6-10,22-23,29,31,40H,3-5,11-21,35H2,1-2H3;2*1H/q+1;;/p-1/t22-,23+,29+,31+,38?,39?;;/m0../s1 | AHRZPFKUTKLNAC-MXFVQYBKSA-M | C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1CN3C4=CC=CC5=C(C=CC(=C54)S3(=O)=O)CC[N+]67CC[N+](CC6)(CC7)CCCCC[NH3+])C(=O)[O-])[C@@H](C)O.[Cl-].[Cl-] | C34H47Cl2N5O6S | CC1C2C(C(=O)N2C(=C1CN3C4=CC=CC5=C(C=CC(=C54)S3(=O)=O)CC[N+]67CC[N+](CC6)(CC7)CCCCC[NH3+])C(=O)[O-])C(C)O.[Cl-].[Cl-] | (4S,5R,6S)-3-[[9-[2-[4-(5-azaniumylpentyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]-2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate dichloride | 1-(5-aminopentyl)-4-[2-(3-{[(4S,5R,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methyl}-2,2-dioxo-2λ⁶-thia-3-azatricyclo[6.3.1.0⁴,¹²]dodeca-1(11),4(12),5,7,9-pentaen-9-yl)ethyl]-1,4-diazabicyclo[2.2.2]octane-1,4-diium dichloride | null | null | null |
InChI=1S/C21H21F3N2O3S/c1-3-30-7-6-29-20(27)10-15(13-4-5-19(28-2)17(22)8-13)16(11-25)14-9-18(23)21(24)26-12-14/h4-5,8-9,12,15-16H,3,6-7,10H2,1-2H3/t15-,16+/m1/s1 | AHSAKQALUGZDLY-REIYMHPCSA-N | CCSCCOC(=O)C[C@@H]([C@@H](C#N)C1=CN=C(F)C(F)=C1)C1=CC(F)=C(OC)C=C1 | C21H21F3N2O3S | null | null | 2-(ethylsulfanyl)ethyl (3S,4R)-4-cyano-4-(5,6-difluoropyridin-3-yl)-3-(3-fluoro-4-methoxyphenyl)butanoate | null | null | null |
InChI=1S/C25H26ClN7O2S/c1-6-8-12-32-24(36-7-2)17(4)23(28-32)20-13-16(3)22(14-27-20)35-15-18-19(26)10-9-11-21(18)33-25(34)31(5)29-30-33/h9-11,13-14H,7,12,15H2,1-5H3 | AHSCGTJJYDAEPD-UHFFFAOYSA-N | CCSC1=C(C)C(=NN1CC#CC)C1=CC(C)=C(OCC2=C(C=CC=C2Cl)N2N=NN(C)C2=O)C=N1 | C25H26ClN7O2S | null | null | 1-{2-[({6-[1-(but-2-yn-1-yl)-5-(ethylsulfanyl)-4-methyl-1H-pyrazol-3-yl]-4-methylpyridin-3-yl}oxy)methyl]-3-chlorophenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C32H33F3O5/c1-31(2,3)29(39-5)22-12-17(6-8-19(22)21-13-18(38-4)7-9-24(21)33)16-40-26-14-25(34)20-10-11-32(27(20)28(26)35)15-23(32)30(36)37/h6-9,12-14,23,29H,10-11,15-16H2,1-5H3,(H,36,37)/t23-,29-,32+/m1/s1 | AHSLTGCYXMNBLR-RKYHASQBSA-N | CC(C)(C)[C@@H](C1=C(C=CC(=C1)COC2=CC(=C3CC[C@]4(C3=C2F)C[C@@H]4C(=O)O)F)C5=C(C=CC(=C5)OC)F)OC | C32H33F3O5 | CC(C)(C)C(C1=C(C=CC(=C1)COC2=CC(=C3CCC4(C3=C2F)CC4C(=O)O)F)C5=C(C=CC(=C5)OC)F)OC | (1'S,3S)-4,7-difluoro-5-[[4-(2-fluoro-5-methoxyphenyl)-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid | (1S,2S)-4',7'-difluoro-6'-({2'-fluoro-5'-methoxy-2-[(1S)-1-methoxy-2,2-dimethylpropyl]-[1,1'-biphenyl]-4-yl}methoxy)-2',3'-dihydrospiro[cyclopropane-1,1'-indene]-2-carboxylic acid | {"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002811","CHEMONTID:0000027","CHEMONTID:0002542","CHEMONTID:0004742","CHEMONTID:0000138","CHEMONTID:0004113","CHEMONTID:0000128","CHEMONTID:0001100","CHEMONTID:0001031","CHEMONTID:0002525","CHEMONTID:0001137","CHEMONTID:0001205","CHEMONTID:0001167","CHEMONTID:000... | {"us":1} | null |
InChI=1S/C30H28N4O7/c1-30(2,15-18-4-10-21(11-5-18)32-26(35)19-6-8-20(9-7-19)29(38)39)34-28(37)27(36)33-22-12-13-23(24(14-22)40-3)25-16-31-17-41-25/h4-14,16-17H,15H2,1-3H3,(H,32,35)(H,33,36)(H,34,37)(H,38,39) | AHSOYHJIIOBARA-UHFFFAOYSA-N | CC(C)(CC1=CC=C(C=C1)NC(=O)C2=CC=C(C=C2)C(=O)O)NC(=O)C(=O)NC3=CC(=C(C=C3)C4=CN=CO4)OC | C30H28N4O7 | CC(C)(CC1=CC=C(C=C1)NC(=O)C2=CC=C(C=C2)C(=O)O)NC(=O)C(=O)NC3=CC(=C(C=C3)C4=CN=CO4)OC | 4-[[4-[2-[[2-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-2-oxoacetyl]amino]-2-methylpropyl]phenyl]carbamoyl]benzoic acid | 4-({4-[2-({[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoyl}formamido)-2-methylpropyl]phenyl}carbamoyl)benzoic acid | {"intermediateNodes":["CHEMONTID:0004712"],"alternativeParents":["CHEMONTID:0002309","CHEMONTID:0004342","CHEMONTID:0000188","CHEMONTID:0002811","CHEMONTID:0003999","CHEMONTID:0000178","CHEMONTID:0002565","CHEMONTID:0004742","CHEMONTID:0003282","CHEMONTID:0004113","CHEMONTID:0000138","CHEMONTID:0000321","CHEMONTID:0000... | {"ca":1,"us":1} | null |
InChI=1S/C27H22F5NS2/c28-20-11-12-23(29)24(16-20)33-26(35-25-10-4-7-19-6-1-2-9-22(19)25)13-14-34-21-8-3-5-18(15-21)17-27(30,31)32/h1-3,5-6,8-9,11-16,25H,4,7,10,17H2/b14-13+,33-26? | AHSQTAKSCXOWHB-DFKBCZLASA-N | FC1=CC(N=C(SC2CCCC3=CC=CC=C23)\C=C\SC2=CC(CC(F)(F)F)=CC=C2)=C(F)C=C1 | C27H22F5NS2 | null | null | (2E)-N-(2,5-difluorophenyl)-1-(1,2,3,4-tetrahydronaphthalen-1-ylsulfanyl)-3-{[3-(2,2,2-trifluoroethyl)phenyl]sulfanyl}prop-2-en-1-imine | null | null | null |
InChI=1S/C56H38N2/c1-4-13-39(14-5-1)40-26-30-47(31-27-40)58(48-32-28-41(29-33-48)44-25-23-42-22-24-43-15-12-36-57-55(43)52(42)37-44)49-34-35-51-50-20-10-11-21-53(50)56(54(51)38-49,45-16-6-2-7-17-45)46-18-8-3-9-19-46/h1-38H | AHSTWIDBXZMHML-UHFFFAOYSA-N | C1=CC=C(C=C1)C1=CC=C(C=C1)N(C1=CC=C(C=C1)C1=CC2=C3N=CC=CC3=CC=C2C=C1)C1=CC=C2C3=CC=CC=C3C(C2=C1)(C1=CC=CC=C1)C1=CC=CC=C1 | C56H38N2 | C1=CC=C(C=C1)C1=CC=C(C=C1)N(C1=CC=C(C=C1)C1=CC2=C3N=CC=CC3=CC=C2C=C1)C1=CC=C2C3=CC=CC=C3C(C2=C1)(C1=CC=CC=C1)C1=CC=CC=C1 | null | N-(4-{benzo[h]quinolin-9-yl}phenyl)-N-{[1,1'-biphenyl]-4-yl}-9,9-diphenyl-9H-fluoren-2-amine | null | null | null |
InChI=1S/C16H10Br2ClFN2O/c17-11-3-1-4-12(18)10(11)9-23-15-7-8-22(21-15)16-13(19)5-2-6-14(16)20/h1-8H,9H2 | AHSUCOSGNNNGCN-UHFFFAOYSA-N | FC1=CC=CC(Cl)=C1N1C=CC(OCC2=C(Br)C=CC=C2Br)=N1 | C16H10Br2ClFN2O | null | null | 1-(2-chloro-6-fluorophenyl)-3-[(2,6-dibromophenyl)methoxy]-1H-pyrazole | null | null | null |
InChI=1S/C13H15F3N4O3S/c14-13(15,16)11-17-12(19-23-11)20-7-6-9(18-20)8-24(21,22)10-4-2-1-3-5-10/h6-7,10H,1-5,8H2 | AHSYQZGTWQGBCY-UHFFFAOYSA-N | FC(F)(F)C1=NC(=NO1)N1C=CC(C[S](=O)(=O)C2CCCCC2)=N1 | C13H15F3N4O3S | null | null | 3-{3-[(cyclohexanesulfonyl)methyl]-1H-pyrazol-1-yl}-5-(trifluoromethyl)-1,2,4-oxadiazole | null | null | null |
InChI=1S/C31H50N2O7S2Si2/c1-30(2,3)43(9,10)37-20-23-25(40-44(11,12)31(4,5)6)26(39-29(41)42-8)27(38-23)32-18-17-24(34)33(28(32)35)19-21-13-15-22(36-7)16-14-21/h13-18,23,25-27H,19-20H2,1-12H3/t23-,25-,26-,27-/m1/s1 | AHSZFWNHXJRBKN-MIRJVGOZSA-N | CC(C)(C)[Si](C)(C)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=O)N(C2=O)CC3=CC=C(C=C3)OC)OC(=S)SC)O[Si](C)(C)C(C)(C)C | C31H50N2O7S2Si2 | CC(C)(C)[Si](C)(C)OCC1C(C(C(O1)N2C=CC(=O)N(C2=O)CC3=CC=C(C=C3)OC)OC(=S)SC)O[Si](C)(C)C(C)(C)C | O-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] methylsulfanylmethanethioate | 1-[(2R,3R,4R,5R)-4-[(tert-butyldimethylsilyl)oxy]-5-{[(tert-butyldimethylsilyl)oxy]methyl}-3-{[(methylsulfanyl)methanethioyl]oxy}oxolan-2-yl]-3-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione | {"alternativeParents":["CHEMONTID:0002203","CHEMONTID:0004742","CHEMONTID:0000138","CHEMONTID:0004113","CHEMONTID:0000128","CHEMONTID:0000291","CHEMONTID:0002202","CHEMONTID:0001540","CHEMONTID:0003890","CHEMONTID:0004479","CHEMONTID:0001967","CHEMONTID:0004144","CHEMONTID:0002131","CHEMONTID:0000517","CHEMONTID:000320... | null | null |
InChI=1S/C17H26FN3O4/c1-7-8-12(22)24-11-9-10(2)20(6)16(23)21(11)15-13(18)14(25-19-15)17(3,4)5/h10-11H,7-9H2,1-6H3 | AHSZNMIGVZMPEM-UHFFFAOYSA-N | CCCC(=O)OC1CC(C)N(C)C(=O)N1C1=NOC(=C1F)C(C)(C)C | C17H26FN3O4 | null | null | 3-(5-tert-butyl-4-fluoro-1,2-oxazol-3-yl)-1,6-dimethyl-2-oxo-1,3-diazinan-4-yl butanoate | null | null | null |
InChI=1S/C28H23NO2S/c30-28-27-23(17-29(28)16-19-9-3-1-4-10-19)22(15-25(31-27)20-11-5-2-6-12-20)24-18-32-26-14-8-7-13-21(24)26/h1-14,18,22,25H,15-17H2/t22-,25+/m1/s1 | AHTGOLPZNGQOTB-QEFGTAAISA-N | O=C1N(CC2=CC=CC=C2)CC2=C1O[C@@H](C[C@H]2C1=CSC2=CC=CC=C12)C1=CC=CC=C1 | C28H23NO2S | O=C1N(CC2=CC=CC=C2)CC2=C1OC(CC2C1=CSC2=CC=CC=C12)C1=CC=CC=C1 | null | (2S,4R)-4-(1-benzothiophen-3-yl)-6-benzyl-2-phenyl-2H,3H,4H,5H,6H,7H-pyrano[2,3-c]pyrrol-7-one | null | null | null |
InChI=1S/C23H23F3N2O4/c1-4-15-12-16(20-14(3)21(31-5-2)28(27-20)23(24,25)26)10-11-19(15)32-13-17-8-6-7-9-18(17)22(29)30/h6-12H,4-5,13H2,1-3H3,(H,29,30) | AHTIGZRBSVCDMP-UHFFFAOYSA-N | CCOC1=C(C)C(=NN1C(F)(F)F)C1=CC(CC)=C(OCC2=C(C=CC=C2)C(O)=O)C=C1 | C23H23F3N2O4 | null | null | 2-({4-[5-ethoxy-4-methyl-1-(trifluoromethyl)-1H-pyrazol-3-yl]-2-ethylphenoxy}methyl)benzoic acid | null | null | null |
InChI=1S/C45H82N14O13S/c1-11-24(7)35(58-37(63)26(9)52-33(61)18-46)43(69)56-30(17-23(5)6)41(67)57-31(20-73(72)21-32(47)60)39(65)51-19-34(62)53-27(10)38(64)59-36(25(8)12-2)42(68)55-29(16-22(3)4)40(66)54-28(44(70)71)14-13-15-50-45(48)49/h22-31,35-36H,11-21,46H2,1-10H3,(H2,47,60)(H,51,65)(H,52,61)(H,53,62)(H,54,66)(H,55,68... | AHTKMJXXFUHCHX-FAMNVXNQSA-N | CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[S](=O)CC(N)=O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O | C45H82N14O13S | null | null | (2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-{2-[(2R)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-(2-aminoacetamido)propanamido]-3-methylpentanamido]-4-methylpentanamido]-3-(carbamoylmethanesulfinyl)propanamido]acetamido}propanamido]-3-methylpentanamido]-4-methylpentanamido]-5-carbamimidamidopentanoic acid | null | null | null |
InChI=1S/C9H9N5O/c15-6-3-8-11-13-9(14-12-8)7-1-4-10-5-2-7/h1-2,4-5,15H,3,6H2 | AHTLNPUTEQKJTA-UHFFFAOYSA-N | OCCC1=NN=C(N=N1)C1=CC=NC=C1 | C9H9N5O | null | null | 2-[6-(pyridin-4-yl)-1,2,4,5-tetrazin-3-yl]ethan-1-ol | null | null | null |
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