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/C33H41N5O7/c1-21-18-22(2)20-24(19-21)28(39)38(33(4,5)6)37(29(40)26-12-11-13-27(43-10)23(26)3)31(30(41)36(9)35(7)8)45-32(42)44-25-14-16-34-17-15-25/h11-20,31H,1-10H3 | AMTRXGZLXOEZMP-UHFFFAOYSA-N | COC1=CC=CC(C(=O)N(C(OC(=O)OC2=CC=NC=C2)C(=O)N(C)N(C)C)N(C(=O)C2=CC(C)=CC(C)=C2)C(C)(C)C)=C1C | C33H41N5O7 | null | null | 2-[N-tert-butyl-1-(3,5-dimethylphenyl)-N'-(3-methoxy-2-methylbenzoyl)formohydrazido]-N,N',N'-trimethyl-2-{[(pyridin-4-yloxy)carbonyl]oxy}acetohydrazide | null | null | null |
InChI=1S/C26H33ClN6O6/c1-26(2,3)30-22(35)23(38-21(34)10-7-18-5-8-20(27)9-6-18)39-25(36)33-17-31(4)16-32(24(33)29-15-28)13-19-11-12-37-14-19/h5-10,19,23H,11-14,16-17H2,1-4H3,(H,30,35)/b10-7?,29-24+ | AMTSBYJTERZTRA-KCNNNQOXSA-N | CN1CN(CC2CCOC2)\C(=N/C#N)N(C1)C(=O)OC(OC(=O)C=CC1=CC=C(Cl)C=C1)C(=O)NC(C)(C)C | C26H33ClN6O6 | null | null | (tert-butylcarbamoyl)[(2E)-2-(cyanoimino)-5-methyl-3-[(oxolan-3-yl)methyl]-1,3,5-triazinane-1-carbonyloxy]methyl 3-(4-chlorophenyl)prop-2-enoate | null | null | null |
InChI=1S/C13H9N3O2/c17-13(18)9-3-1-8(2-4-9)10-7-11-12(16-10)15-6-5-14-11/h1-7H,(H,15,16)(H,17,18) | AMTSUGUUZKGLOD-UHFFFAOYSA-N | C1=CC(=CC=C1C2=CC3=NC=CN=C3N2)C(=O)O | C13H9N3O2 | C1=CC(=CC=C1C2=CC3=NC=CN=C3N2)C(=O)O | 4-(5H-pyrrolo[2,3-b]pyrazin-6-yl)benzoic acid | 4-{5H-pyrrolo[2,3-b]pyrazin-6-yl}benzoic acid | {"alternativeParents":["CHEMONTID:0000343","CHEMONTID:0002565","CHEMONTID:0000321","CHEMONTID:0000067","CHEMONTID:0004144","CHEMONTID:0001205","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002334","intermediateNodes":[],"kingdom":"CHEMONT... | null | null |
InChI=1S/C24H28N2/c1-19(2)25-24(22-14-7-4-8-15-22)26-23-16-10-9-13-21(23)18-17-20-11-5-3-6-12-20/h4,7-10,13-16,19-20H,3,5-6,11-12H2,1-2H3,(H,25,26) | AMTUXOKHCPHMLH-UHFFFAOYSA-N | CC(C)N\C(=N/C1=C(C=CC=C1)C#CC1CCCCC1)C1=CC=CC=C1 | C24H28N2 | null | null | (Z)-N'-[2-(2-cyclohexylethynyl)phenyl]-N-(propan-2-yl)benzenecarboximidamide | null | null | null |
InChI=1S/C26H30N4O4/c1-25(2)18-12-11-16(15-19(18)26(3,4)30(25)34-5)21-20-22(24(33)28(13-14-31)23(20)32)29(27-21)17-9-7-6-8-10-17/h6-12,15,20,22,31H,13-14H2,1-5H3 | AMTVKRHJIHHBKB-UHFFFAOYSA-N | CC1(C2=C(C=C(C=C2)C3=NN(C4C3C(=O)N(C4=O)CCO)C5=CC=CC=C5)C(N1OC)(C)C)C | C26H30N4O4 | CC1(C2=C(C=C(C=C2)C3=NN(C4C3C(=O)N(C4=O)CCO)C5=CC=CC=C5)C(N1OC)(C)C)C | 5-(2-hydroxyethyl)-3-(2-methoxy-1,1,3,3-tetramethylisoindol-5-yl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione | 5-(2-hydroxyethyl)-3-(2-methoxy-1,1,3,3-tetramethyl-2,3-dihydro-1H-isoindol-5-yl)-1-phenyl-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-c]pyrazole-4,6-dione | null | null | null |
InChI=1S/C22H16F8N4OS/c1-10(2)34-14-5-4-12(23)9-13(14)18(35)16(32-34)17-19(36-3)33-7-6-11(8-15(33)31-17)20(24,25)21(26,27)22(28,29)30/h4-10H,1-3H3 | AMTZIAMSOHZIOI-UHFFFAOYSA-N | CSC1=C(N=C2C=C(C=CN12)C(F)(F)C(F)(F)C(F)(F)F)C1=NN(C(C)C)C2=CC=C(F)C=C2C1=O | C22H16F8N4OS | null | null | 6-fluoro-3-[7-(1,1,2,2,3,3,3-heptafluoropropyl)-3-(methylsulfanyl)imidazo[1,2-a]pyridin-2-yl]-1-(propan-2-yl)-1,4-dihydrocinnolin-4-one | null | null | null |
InChI=1S/C16H21Cl2NO/c1-2-3-9-14(17)13-11-19(16(20)15(13)18)10-12-7-5-4-6-8-12/h4-8,13-15H,2-3,9-11H2,1H3/t13-,14-,15-/m1/s1 | AMTZIGUPXOQHAG-RBSFLKMASA-N | [H][C@@]1(CN(CC2=CC=CC=C2)C(=O)[C@@H]1Cl)[C@H](Cl)CCCC | C16H21Cl2NO | [H]C1(CN(CC2=CC=CC=C2)C(=O)C1Cl)C(Cl)CCCC | null | (3R,4R)-1-benzyl-3-chloro-4-[(1R)-1-chloropentyl]pyrrolidin-2-one | null | null | null |
InChI=1S/C25H25NO3/c1-27-23-11-7-6-10-20(23)14-22-21-16-24(28-2)25(15-19(21)12-13-26-22)29-17-18-8-4-3-5-9-18/h3-11,15-16H,12-14,17H2,1-2H3 | AMUALIJPFYIKEK-UHFFFAOYSA-N | COC1=C(CC2=NCCC3=CC(OCC4=CC=CC=C4)=C(OC)C=C23)C=CC=C1 | C25H25NO3 | COC1=C(CC2=NCCC3=CC(OCC4=CC=CC=C4)=C(OC)C=C23)C=CC=C1 | 7-methoxy-1-[(2-methoxyphenyl)methyl]-6-phenylmethoxy-3,4-dihydroisoquinoline | 6-(benzyloxy)-7-methoxy-1-[(2-methoxyphenyl)methyl]-3,4-dihydroisoquinoline | null | null | null |
InChI=1S/C11H21NO/c1-10(2)8-4-5-11(10,7-12-3)9(13)6-8/h8-9,12-13H,4-7H2,1-3H3/t8-,9-,11-/m1/s1 | AMUCWMUCJZVTQR-FXPVBKGRSA-N | [H][C@@]12CC[C@@](CNC)([C@H](O)C1)C2(C)C | C11H21NO | [H]C12CCC(CNC)(C(O)C1)C2(C)C | (1R,3R,4R)-7,7-dimethyl-4-(methylaminomethyl)bicyclo[2.2.1]heptan-3-ol | (1R,2R,4R)-7,7-dimethyl-1-[(methylamino)methyl]bicyclo[2.2.1]heptan-2-ol | null | null | null |
InChI=1S/C26H35N3O3/c1-17(2)12-23(24(30)28-32)29(4)25(31)26(10-11-26)21-7-5-6-19(15-21)8-9-20-13-18(3)14-22(27)16-20/h5-7,13-17,23,32H,8-12,27H2,1-4H3,(H,28,30)/t23-/m1/s1 | AMUIZRMOYIXMCH-HSZRJFAPSA-N | CC(C)C[C@@H](N(C)C(=O)C1(CC1)C1=CC(CCC2=CC(C)=CC(N)=C2)=CC=C1)C(=O)NO | C26H35N3O3 | CC(C)CC(N(C)C(=O)C1(CC1)C1=CC(CCC2=CC(C)=CC(N)=C2)=CC=C1)C(=O)NO | null | (2R)-2-[1-(1-{3-[2-(3-amino-5-methylphenyl)ethyl]phenyl}cyclopropyl)-N-methylformamido]-N-hydroxy-4-methylpentanamide | null | null | null |
InChI=1S/C21H27N5O6S4/c1-6-25(11-12-26(35(4,29)30)36(5,31)32)16-7-9-18(15(2)13-16)23-24-21-22-19-10-8-17(34(3,27)28)14-20(19)33-21/h7-10,13-14H,6,11-12H2,1-5H3 | AMUKCPVOHGVGGS-UHFFFAOYSA-N | CCN(CCN([S](C)(=O)=O)[S](C)(=O)=O)C1=CC(C)=C(C=C1)N=NC1=NC2=CC=C(C=C2S1)[S](C)(=O)=O | C21H27N5O6S4 | null | null | N-{2-[ethyl({4-[2-(6-methanesulfonyl-1,3-benzothiazol-2-yl)diazen-1-yl]-3-methylphenyl})amino]ethyl}-N-methanesulfonylmethanesulfonamide | null | null | null |
InChI=1S/C12H5F21O/c13-3(14,1-2-34)5(16,17)7(20,21)9(24,25)10(26,27)8(22,23)6(18,19)4(15,11(28,29)30)12(31,32)33/h34H,1-2H2 | AMUMHFUGTXKBDN-UHFFFAOYSA-N | C(CO)C(C(C(C(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F | C12H5F21O | C(CO)C(C(C(C(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F | 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-octadecafluoro-10-(trifluoromethyl)undecan-1-ol | 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-octadecafluoro-10-(trifluoromethyl)undecan-1-ol | null | {"jp":1} | null |
InChI=1S/C16H20N6O2/c1-23-20-10-14-15(17)18-11-19-16(14)21-12-2-4-13(5-3-12)22-6-8-24-9-7-22/h2-5,10-11H,6-9H2,1H3,(H3,17,18,19,21) | AMUMNXSZIVIIEX-UHFFFAOYSA-N | CON=CC1=C(N=CN=C1NC2=CC=C(C=C2)N3CCOCC3)N | C16H20N6O2 | CON=CC1=C(N=CN=C1NC2=CC=C(C=C2)N3CCOCC3)N | 5-(methoxyiminomethyl)-4-N-(4-morpholin-4-ylphenyl)pyrimidine-4,6-diamine | 5-[(methoxyimino)methyl]-N4-[4-(morpholin-4-yl)phenyl]pyrimidine-4,6-diamine | {"alternativeParents":["CHEMONTID:0003901","CHEMONTID:0000284","CHEMONTID:0001262","CHEMONTID:0003886","CHEMONTID:0004144","CHEMONTID:0004140","CHEMONTID:0001167","CHEMONTID:0004139","CHEMONTID:0002450","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000370","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul... | {"us":6,"wo":3} | null |
InChI=1S/C71H108N22O31/c1-30(2)21-41(91-69(122)56(75)31(3)97)62(115)88-42(22-32-25-79-34-8-5-4-7-33(32)34)63(116)82-35(9-6-20-78-71(76)77)58(111)84-38(11-16-49(73)99)61(114)92-46(28-95)68(121)90-44(24-55(108)109)65(118)83-36(12-17-52(102)103)57(110)80-26-51(101)81-45(27-94)66(119)93-47(29-96)67(120)89-43(23-50(74)100)6... | AMUSTBYBQVNCHU-LJCLWGMFSA-N | CC(C)C[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O | C71H108N22O31 | null | null | (2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-4-methylpentanamido]-3-(1H-indol-3-yl)propanamido]-5-carbamimidamidopentanamido]-4-carbamoylbutanamido]-3-hydroxypropanamido]-3-carboxypropanamido]-4-carboxybutanamido]acetamid... | null | null | null |
InChI=1S/C17H26O2/c1-12(2)16-10-9-13(3)7-6-8-14(4)11-17(16)19-15(5)18/h7,11,16-17H,1,6,8-10H2,2-5H3/b13-7-,14-11- | AMUZNOGXHPSDNT-NHBSDZJZSA-N | CC(=O)OC1\C=C(C)/CC\C=C(C)/CCC1C(C)=C | C17H26O2 | null | null | (2Z,6Z)-3,7-dimethyl-10-(prop-1-en-2-yl)cyclodeca-2,6-dien-1-yl acetate | null | null | null |
InChI=1S/C36H30NP2.C3H5.3CO.Fe/c1-7-19-31(20-8-1)38(32-21-9-2-10-22-32,33-23-11-3-12-24-33)37-39(34-25-13-4-14-26-34,35-27-15-5-16-28-35)36-29-17-6-18-30-36;1-3-2;3*1-2;/h1-30H;3H,1-2H2;;;;/q+1;-1;;;; | AMUZPVTYLSNCHD-UHFFFAOYSA-N | [O]#C[Fe]12([CH2-][CH]1=[CH2]2)(C#[O])C#[O].C1=CC=C(C=C1)[P+](N=[P](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 |c:5,11,13,15,23,25,30,32,37,39,44,46,51,53,t:21,28,35,42,49,(6.16,12.47,;6.16,14.01,;6.16,15.55,;4.83,16.32,;6.16,17.09,;7.49,16.32,;7.49,14.78,;8.83,14.01,;4.83,14.78,;3.49,14.01,;7.7,10.9... | C42H35FeNO3P2 | null | null | 1,1,1-tris(hydroxymethyl)-1-ferrabicyclo[1.1.0]but-3-en-2-uide; triphenyl[(triphenyl-λ⁵-phosphanylidene)amino]phosphanium | null | null | null |
InChI=1S/C19H16FIN6O2S/c1-25-19(28)27(24-23-25)15-7-4-8-17(30-12-20)13(15)11-29-18-9-10-26(22-18)16-6-3-2-5-14(16)21/h2-10H,11-12H2,1H3 | AMVCFROMPXQIOQ-UHFFFAOYSA-N | CN1N=NN(C1=O)C1=C(COC2=NN(C=C2)C2=C(I)C=CC=C2)C(SCF)=CC=C1 | C19H16FIN6O2S | null | null | 1-{3-[(fluoromethyl)sulfanyl]-2-({[1-(2-iodophenyl)-1H-pyrazol-3-yl]oxy}methyl)phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C31H31F2N7O3/c1-18-11-28(39(37-18)27-14-23-29(12-20(27)16-34)43-38-30(23)35)31(41)36-26-15-24(32)22(13-25(26)33)21-6-4-3-5-19(21)17-40(2)7-9-42-10-8-40/h3-6,11-15H,7-10,16-17,34H2,1-2H3,(H2-,35,36,38,41)/p+1 | AMVDKZQQFHYFJP-UHFFFAOYSA-O | CC1=NN(C(=C1)C(=O)NC1=C(F)C=C(C(F)=C1)C1=C(C[N+]2(C)CCOCC2)C=CC=C1)C1=C(CN)C=C2ON=C(N)C2=C1 | C31H32F2N7O3 | null | null | 4-[(4'-{1-[3-amino-6-(aminomethyl)-1,2-benzoxazol-5-yl]-3-methyl-1H-pyrazole-5-amido}-2',5'-difluoro-[1,1'-biphenyl]-2-yl)methyl]-4-methylmorpholin-4-ium | null | null | null |
InChI=1S/C58H63N3OSSi.Ni/c1-54(2,3)34-18-21-38(22-19-34)61-47-28-36(56(7,8)9)26-40(33-17-24-48-44(25-33)51-49(64(48,15)16)29-37(32-59-51)57(10,11)12)50(47)60-52(61)42-30-41-39-23-20-35(55(4,5)6)27-45(39)58(13,14)46(41)31-43(42)53(62)63;/h17-24,26-32H,1-16H3;/q-2;+2 | AMVGILDHNCYHQX-UHFFFAOYSA-N | CC(C)(C)C1=CC=C(C=C1)N1C2=C3C(=CC(=C2)C(C)(C)C)C2=[C-]4C5=C(C=C2)[Si](C)(C)C2=C5[N](=CC(=C2)C(C)(C)C)[Ni++]42[S-]C(=O)C4=CC5=C(C=C4C1=[N]32)C1=CC=C(C=C1C5(C)C)C(C)(C)C | C58H63N3NiOSSi | null | null | null | null | null | null |
InChI=1S/C45H73N17O15/c1-5-21(3)34(47)42(74)61-31(18-64)41(73)60-30(17-63)40(72)55-25(8-7-11-52-45(48)49)36(68)62-35(22(4)6-2)43(75)59-28(13-24-16-51-20-54-24)38(70)57-27(12-23-15-50-19-53-23)37(69)58-29(14-33(66)67)39(71)56-26(44(76)77)9-10-32(46)65/h15-16,19-22,25-31,34-35,63-64H,5-14,17-18,47H2,1-4H3,(H2,46,65)(H,50... | AMVSLJJKIHXJON-GNOAYISESA-N | CC[C@H](C)[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(O)=O | C45H73N17O15 | null | null | (2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-amino-3-methylpentanamido]-3-hydroxypropanamido]-3-hydroxypropanamido]-5-carbamimidamidopentanamido]-3-methylpentanamido]-3-(1H-imidazol-5-yl)propanamido]-3-(1H-imidazol-5-yl)propanamido]-3-carboxypropanamido]-4-carbamoylbutanoic acid | null | null | null |
InChI=1S/C18H18ClF2NO.ClH/c19-15-4-7-17-14(10-15)11-22(9-1-8-20)12-18(23-17)13-2-5-16(21)6-3-13;/h2-7,10,18H,1,8-9,11-12H2;1H | AMVUDBFTXXKEPX-UHFFFAOYSA-N | Cl.FCCCN1CC(OC2=CC=C(Cl)C=C2C1)C1=CC=C(F)C=C1 | C18H19Cl2F2NO | null | null | 7-chloro-2-(4-fluorophenyl)-4-(3-fluoropropyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine hydrochloride | null | null | null |
InChI=1S/2C18H13N2S.C13H17F3NO2.Ir/c2*1-11-7-12(2)9-13(8-11)16-18-17(20-10-19-16)14-5-3-4-6-15(14)21-18;1-3-9(5-6-17)11(18)7-12(19)10(4-2)8-13(14,15)16;/h2*3-8,10H,1-2H3;7,9-10H,3-5,8H2,1-2H3;/q3*-1;+3 | AMVXMEQPOKSFQL-UHFFFAOYSA-N | CCC(CC#N)C1=[O][Ir+3]234([O]=C([CH-]1)C(CC)CC(F)(F)F)[C-]1=C(C)C=C(C)C=C1C1=C5SC6=CC=CC=C6C5=NC=[N]21.CC1=CC(C)=[C-]3C(=C1)C1=C2SC3=CC=CC=C3C2=NC=[N]41 | C49H43F3IrN5O2S2 | null | null | null | null | null | null |
InChI=1S/C23H24Br2ClN3O3/c1-5-20(30)27-18-9-7-8-16(24)15(18)12-32-19-10-13(3)14(11-17(19)26)22-21(25)23(31-6-2)29(4)28-22/h7-11H,5-6,12H2,1-4H3,(H,27,30) | AMVZTCVGNBRCTK-UHFFFAOYSA-N | CCOC1=C(Br)C(=NN1C)C1=C(C)C=C(OCC2=C(NC(=O)CC)C=CC=C2Br)C(Cl)=C1 | C23H24Br2ClN3O3 | null | null | N-(3-bromo-2-{[4-(4-bromo-5-ethoxy-1-methyl-1H-pyrazol-3-yl)-2-chloro-5-methylphenoxy]methyl}phenyl)propanamide | null | null | null |
InChI=1S/C18H30O3Si/c1-8-14-9-11-15(12-10-14)16(13-17(19)20-5)21-22(6,7)18(2,3)4/h9-12,16H,8,13H2,1-7H3 | AMWAYVYSNKOKMS-UHFFFAOYSA-N | CCC1=CC=C(C=C1)C(CC(=O)OC)O[Si](C)(C)C(C)(C)C | C18H30O3Si | CCC1=CC=C(C=C1)C(CC(=O)OC)O[Si](C)(C)C(C)(C)C | methyl 3-[tert-butyl(dimethyl)silyl]oxy-3-(4-ethylphenyl)propanoate | methyl 3-[(tert-butyldimethylsilyl)oxy]-3-(4-ethylphenyl)propanoate | {"alternativeParents":["CHEMONTID:0002279","CHEMONTID:0004479","CHEMONTID:0003416","CHEMONTID:0003200","CHEMONTID:0003998","CHEMONTID:0001137","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0000324","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromat... | null | null |
InChI=1S/C21H23N5O2.CH2O2/c22-21(23)26-11-9-25(10-12-26)19(27)13-17-14-5-1-2-7-16(14)20(28)24-18-8-4-3-6-15(17)18;2-1-3/h1-8,17H,9-13H2,(H3,22,23)(H,24,28);1H,(H,2,3) | AMWCMSVLDVJQKP-UHFFFAOYSA-N | OC=O.NC(=N)N1CCN(CC1)C(=O)CC1C2=CC=CC=C2NC(=O)C2=CC=CC=C12 | C22H25N5O4 | null | null | 4-(2-{10-oxo-9-azatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,11,13-hexaen-2-yl}acetyl)piperazine-1-carboximidamide; formic acid | null | null | null |
InChI=1S/C32H36N4O2.Ni/c1-11-21-17(5)26-23(14-37)27-15(3)19(7)31(9,35-27)32(10)20(8)16(4)29(36-32)30(38)28-18(6)22(12-2)25(34-28)13-24(21)33-26;/h13-14H,11-12H2,1-10H3;/q-2;+2 | AMWCZJJPUOYLFE-UHFFFAOYSA-N | CCC1=C2C=C3C(CC)=C(C)C4=[N]3[Ni++]35[N-]2C(=C1C)C(C=O)=C1[N-]3C(C)(C(C)=C1C)C1(C)C(C)=C(C)C(C4=O)=[N]51 |c:2,11,17,23,30,t:4,8,37,43,(8.15,,;8.39,1.52,;7.19,2.49,;7.19,4.02,;8.36,4.86,;8.5,6.3,;9.83,7.07,;11.27,6.51,;12.47,7.48,;9.34,8.59,;10.19,9.87,;7.81,8.44,;7.21,7.06,;5.51,6.51,;5.88,4.76,;4.99,3.55,;5.63,2.15,;4.... | C32H36N4NiO2 | null | null | null | null | null | null |
InChI=1S/C28H37NO13/c1-7-23(34)29-24-21(39-17(3)31)13-28(27(35)36-6,38-14-20-11-9-8-10-12-20)42-26(24)25(41-19(5)33)22(40-18(4)32)15-37-16(2)30/h8-12,21-22,24-26H,7,13-15H2,1-6H3,(H,29,34)/t21-,22+,24+,25+,26+,28+/m0/s1 | AMWDYMKSYUTHJY-JMNPVCETSA-N | [H][C@]1(O[C@@](C[C@H](OC(C)=O)[C@H]1NC(=O)CC)(OCC1=CC=CC=C1)C(=O)OC)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O | C28H37NO13 | [H]C1(OC(CC(OC(C)=O)C1NC(=O)CC)(OCC1=CC=CC=C1)C(=O)OC)C(OC(C)=O)C(COC(C)=O)OC(C)=O | null | methyl (2R,4S,5R,6R)-4-(acetyloxy)-2-(benzyloxy)-5-propanamido-6-[(1S,2R)-1,2,3-tris(acetyloxy)propyl]oxane-2-carboxylate | null | null | null |
InChI=1S/C21H32N4O3.ClH/c1-13-9-15(5-7-22-13)11-20(26)25-8-6-17(10-14(25)2)23-21(27)18-12-19(28-24-18)16-3-4-16;/h12-17,22H,3-11H2,1-2H3,(H,23,27);1H/t13?,14-,15?,17?;/m1./s1 | AMWHFZSBMFQEBB-LQOTXADLSA-N | Cl.CC1CC(CC(=O)N2CCC(C[C@H]2C)NC(=O)C2=NOC(=C2)C2CC2)CCN1 | C21H33ClN4O3 | null | null | 5-cyclopropyl-N-[(2R)-2-methyl-1-[2-(2-methylpiperidin-4-yl)acetyl]piperidin-4-yl]-1,2-oxazole-3-carboxamide hydrochloride | null | null | null |
InChI=1S/C27H24O2Si/c1-18-15-20-10-6-8-12-24(20)27(26(18)28)17-23-22-11-7-5-9-19(22)16-21(25(23)29-27)13-14-30(2,3)4/h5-12,15-16H,17H2,1-4H3 | AMWQZULHIVPUFA-UHFFFAOYSA-N | CC1=CC2=CC=CC=C2C2(CC3=C4C=CC=CC4=CC(C#C[Si](C)(C)C)=C3O2)C1=O | C27H24O2Si | null | null | 3-methyl-4'-[2-(trimethylsilyl)ethynyl]-1'H,2H-spiro[naphthalene-1,2'-naphtho[2,1-b]furan]-2-one | null | null | null |
InChI=1S/C17H23N3O.ClH/c1-3-4-7-10-20(2)17(21)15(18)11-13-12-19-16-9-6-5-8-14(13)16;/h3,5-6,8-9,12,15,19H,1,4,7,10-11,18H2,2H3;1H/t15-;/m0./s1 | AMWRCNYCLXSYQG-RSAXXLAASA-N | Cl.CN(CCCC=C)C(=O)[C@@H](N)CC1=CNC2=CC=CC=C12 | C17H24ClN3O | null | null | (2S)-2-amino-3-(1H-indol-3-yl)-N-methyl-N-(pent-4-en-1-yl)propanamide hydrochloride | null | null | null |
InChI=1S/C45H75N15O15/c1-10-21(6)34(48)44(74)58-28(13-31(46)62)41(71)53-24(9)38(68)60-35(20(4)5)45(75)59-30(17-61)43(73)54-23(8)36(66)55-26(11-19(2)3)40(70)52-22(7)37(67)56-29(14-32(47)63)42(72)57-27(12-25-15-49-18-51-25)39(69)50-16-33(64)65/h15,18-24,26-30,34-35,61H,10-14,16-17,48H2,1-9H3,(H2,46,62)(H2,47,63)(H,49,51)... | AMWSPGQTWYRUBX-KUBFOLMGSA-N | CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC1=CN=CN1)C(=O)NCC(O)=O | C45H75N15O15 | null | null | 2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-amino-3-methylpentanamido]-3-carbamoylpropanamido]propanamido]-3-methylbutanamido]-3-hydroxypropanamido]propanamido]-4-methylpentanamido]propanamido]-3-carbamoylpropanamido]-3-(1H-imidazol-5-yl)propanamido]acetic acid | null | null | null |
InChI=1S/C18H20F2N8O2S2/c1-10-6-5-7-13(28-18(29)27(2)25-26-28)11(10)9-30-15(14(19)20)23-24-16(31-3)12-8-21-17(22-12)32-4/h5-8,14H,9H2,1-4H3,(H,21,22) | AMWYEGWHTDEKLE-UHFFFAOYSA-N | CSC(=NN=C(OCC1=C(C=CC=C1C)N1N=NN(C)C1=O)C(F)F)C1=CN=C(N1)SC | C18H20F2N8O2S2 | CSC(=NN=C(OCC1=C(C=CC=C1C)N1N=NN(C)C1=O)C(F)F)C1=CN=C(N1)SC | null | [2-methyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methyl 2,2-difluoro-N-[(methylsulfanyl)[2-(methylsulfanyl)-1H-imidazol-5-yl]methylidene]ethanehydrazonate | null | null | null |
InChI=1S/C18H19ClF3N5O4S/c1-4-7-26(32(30,31)11(2)3)14-12(18(20,21)22)10-13(19)15(23-14)27-16(28)24-8-5-6-9-25(24)17(27)29/h1,10-11H,5-9H2,2-3H3 | AMWYYVIZRGVDNG-UHFFFAOYSA-N | CC(C)[S](=O)(=O)N(CC#C)C1=NC(N2C(=O)N3CCCCN3C2=O)=C(Cl)C=C1C(F)(F)F | C18H19ClF3N5O4S | null | null | N-(5-chloro-6-{1,3-dioxo-hexahydro-1H-[1,2,4]triazolo[1,2-a]pyridazin-2-yl}-3-(trifluoromethyl)pyridin-2-yl)-N-(prop-2-yn-1-yl)propane-2-sulfonamide | null | null | null |
InChI=1S/C32H39ClN4O7/c1-32(2,3)26-28(39)37-16-19(15-24(37)29(40)42-4)43-30-34-23-14-18(33)9-10-21(23)27(38)36(30)11-7-5-6-8-20-22-12-17(22)13-25(20)44-31(41)35-26/h5,7,9-10,14,17,19-20,22,24-26H,6,8,11-13,15-16H2,1-4H3,(H,35,41)/t17-,19+,20+,22-,24-,25+,26+/m0/s1 | AMWZIBOQZRJFNI-DIWNSRRUSA-N | [H][C@@]12C[C@]1([H])[C@@]1([H])CCC=CCN3C(=O)C4=CC=C(Cl)C=C4N=C3O[C@]3([H])C[C@H](N(C3)C(=O)[C@@H](NC(=O)O[C@]1([H])C2)C(C)(C)C)C(=O)OC | C32H39ClN4O7 | null | null | methyl (1R,18R,19S,21S,23R,27S,30S)-27-tert-butyl-7-chloro-11,25,28-trioxo-2,24-dioxa-4,12,26,29-tetraazahexacyclo[27.2.1.0³,¹².0⁵,¹⁰.0¹⁸,²³.0¹⁹,²¹]dotriaconta-3,5,7,9,14-pentaene-30-carboxylate | null | null | null |
InChI=1S/C23H25N/c1-17(2)16-24-22-10-6-9-20(22)21-15-19(13-14-23(21)24)12-11-18-7-4-3-5-8-18/h3-5,7-8,11-16,20,22H,6,9-10H2,1-2H3 | AMWZJYCJXTWXGP-UHFFFAOYSA-N | CC(C)=CN1C2CCCC2C2=CC(C=CC3=CC=CC=C3)=CC=C12 | C23H25N | null | null | 4-(2-methylprop-1-en-1-yl)-7-(2-phenylethenyl)-1H,2H,3H,3aH,4H,8bH-cyclopenta[b]indole | null | null | null |
InChI=1S/C23H22BrN7O3S/c1-14(2)34-19-7-5-6-18(31-23(32)29(3)27-28-31)16(19)13-33-20-9-8-15(10-17(20)24)30-12-22(35-4)26-21(30)11-25/h5-10,12,14H,13H2,1-4H3 | AMXCCVOHYMBNBC-UHFFFAOYSA-N | CSC1=CN(C(=N1)C#N)C1=CC(Br)=C(OCC2=C(C=CC=C2OC(C)C)N2N=NN(C)C2=O)C=C1 | C23H22BrN7O3S | null | null | 1-(3-bromo-4-{[2-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)-6-(propan-2-yloxy)phenyl]methoxy}phenyl)-4-(methylsulfanyl)-1H-imidazole-2-carbonitrile | null | null | null |
InChI=1S/C14H18FN3/c1-10(2)18(11(3)4)17-14(9-16)12-7-5-6-8-13(12)15/h5-8,10-11H,1-4H3/b17-14+ | AMXCFCSAMJVNRY-SAPNQHFASA-N | CC(C)N(\N=C(/C#N)C1=C(F)C=CC=C1)C(C)C | C14H18FN3 | null | null | (Z)-2-fluorobenzene-1-carbohydrazonoyl cyanide | null | null | null |
InChI=1S/4C49H70O8.C16H10N4O9/c4*1-7-13-18-24-51-43-31-37-38-32-44(52-25-19-14-8-2)46(54-27-21-16-10-4)34-40(38)42-36-48(56-29-23-30-57-49(50)12-6)47(55-28-22-17-11-5)35-41(42)39(37)33-45(43)53-26-20-15-9-3;21-14(22)3-4-29-17-16-11-5-8(18(23)24)1-2-10(11)15-12(16)6-9(19(25)26)7-13(15)20(27)28/h4*12,31-36H,6-11,13-30H2,... | AMXDLUFKLSFDJV-UHFFFAOYSA-N | CCCCCOC1=CC2=C3C=C(OCCCCC)C(OCCCCC)=CC3=C3C=C(OCCCOC(=O)C=C)C(OCCCCC)=CC3=C2C=C1OCCCCC.CCCCCOC1=CC2=C3C=C(OCCCCC)C(OCCCCC)=CC3=C3C=C(OCCCOC(=O)C=C)C(OCCCCC)=CC3=C2C=C1OCCCCC.CCCCCOC1=CC2=C3C=C(OCCCCC)C(OCCCCC)=CC3=C3C=C(OCCCOC(=O)C=C)C(OCCCCC)=CC3=C2C=C1OCCCCC.CCCCCOC1=CC2=C3C=C(OCCCCC)C(OCCCCC)=CC3=C3C=C(OCCCOC(=O)C=C... | C212H290N4O41 | null | null | 3-{[(2,4,7-trinitro-9H-fluoren-9-ylidene)amino]oxy}propanoic acid; tetrakis(3-{[3,6,7,10,11-pentakis(pentyloxy)triphenylen-2-yl]oxy}propyl prop-2-enoate) | null | null | null |
InChI=1S/C27H27FN6O3/c1-19(26(35)32-13-15-33(16-14-32)27(36)37-18-20-5-3-2-4-6-20)30-25-24(21-7-9-22(28)10-8-21)31-23-17-29-11-12-34(23)25/h2-12,17,19,30H,13-16,18H2,1H3 | AMXGZTXVJAABEI-UHFFFAOYSA-N | CC(NC1=C(N=C2C=NC=CN12)C1=CC=C(F)C=C1)C(=O)N1CCN(CC1)C(=O)OCC1=CC=CC=C1 | C27H27FN6O3 | CC(C(=O)N1CCN(CC1)C(=O)OCC2=CC=CC=C2)NC3=C(N=C4N3C=CN=C4)C5=CC=C(C=C5)F | benzyl 4-[2-[[2-(4-fluorophenyl)imidazo[1,2-a]pyrazin-3-yl]amino]propanoyl]piperazine-1-carboxylate | benzyl 4-(2-{[2-(4-fluorophenyl)imidazo[1,2-a]pyrazin-3-yl]amino}propanoyl)piperazine-1-carboxylate | {"intermediateNodes":["CHEMONTID:0000347","CHEMONTID:0000060"],"alternativeParents":["CHEMONTID:0002327","CHEMONTID:0001097","CHEMONTID:0002410","CHEMONTID:0003589","CHEMONTID:0001100","CHEMONTID:0000067","CHEMONTID:0001225","CHEMONTID:0001031","CHEMONTID:0002311","CHEMONTID:0001664","CHEMONTID:0004144","CHEMONTID:0001... | {"us":1} | null |
InChI=1S/C27H27F3N4O/c1-15(2)25-32-13-19(14-33-25)26(35)34-24-21(20-5-3-4-6-22(20)28)7-8-31-23(24)16-9-17-11-27(29,30)12-18(17)10-16/h3-8,13-18H,9-12H2,1-2H3,(H,34,35) | AMXKHCNCQOHFDW-UHFFFAOYSA-N | CC(C)C1=NC=C(C=N1)C(=O)NC2=C(C=CN=C2C3CC4CC(CC4C3)(F)F)C5=CC=CC=C5F | C27H27F3N4O | CC(C)C1=NC=C(C=N1)C(=O)NC2=C(C=CN=C2C3CC4CC(CC4C3)(F)F)C5=CC=CC=C5F | N-[2-(5,5-difluoro-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)-4-(2-fluorophenyl)-3-pyridinyl]-2-propan-2-ylpyrimidine-5-carboxamide | N-[2-(5,5-difluoro-octahydropentalen-2-yl)-4-(2-fluorophenyl)pyridin-3-yl]-2-(propan-2-yl)pyrimidine-5-carboxamide | null | null | null |
InChI=1S/C26H29Cl4N3O4/c1-2-3-4-5-12-37-26-31-18-32-33(26)19-7-9-20(10-8-19)34-13-6-14-36-25-22(27)16-21(17-23(25)28)35-15-11-24(29)30/h7-11,16-18H,2-6,12-15H2,1H3 | AMXNHKBGOFXYBI-UHFFFAOYSA-N | CCCCCCOC1=NC=NN1C1=CC=C(OCCCOC2=C(Cl)C=C(OCC=C(Cl)Cl)C=C2Cl)C=C1 | C26H29Cl4N3O4 | null | null | 1-[4-(3-{2,6-dichloro-4-[(3,3-dichloroprop-2-en-1-yl)oxy]phenoxy}propoxy)phenyl]-5-(hexyloxy)-1H-1,2,4-triazole | null | null | null |
InChI=1S/C18H13F5N4O4/c1-10-3-2-4-13(27(28)29)11(10)9-30-15-5-6-26(25-15)14-8-24-7-12(18(21,22)23)16(14)31-17(19)20/h2-8,17H,9H2,1H3 | AMXNHWQGYHCUAC-UHFFFAOYSA-N | CC1=CC=CC(=C1COC1=NN(C=C1)C1=CN=CC(=C1OC(F)F)C(F)(F)F)[N](=O)=O | C18H13F5N4O4 | null | null | 4-(difluoromethoxy)-3-{3-[(2-methyl-6-nitrophenyl)methoxy]-1H-pyrazol-1-yl}-5-(trifluoromethyl)pyridine | null | null | null |
InChI=1S/C15H16N2O4S/c1-10-3-5-11(6-4-10)15(18)17-12-7-8-14(22(16,19)20)13(9-12)21-2/h3-9H,1-2H3,(H,17,18)(H2,16,19,20) | AMXOQQXVGHFCCF-UHFFFAOYSA-N | CC1=CC=C(C=C1)C(=O)NC2=CC(=C(C=C2)S(=O)(=O)N)OC | C15H16N2O4S | CC1=CC=C(C=C1)C(=O)NC2=CC(=C(C=C2)S(=O)(=O)N)OC | N-(3-methoxy-4-sulfamoylphenyl)-4-methylbenzamide | N-(3-methoxy-4-sulfamoylphenyl)-4-methylbenzamide | null | null | null |
InChI=1S/C60H101N17O26/c1-25(2)17-30(61)48(91)74-38(23-79)56(99)76-45(27(5)6)58(101)72-34(18-26(3)4)53(96)69-32(12-14-41(82)83)50(93)66-29(9)47(90)73-37(22-78)55(98)70-35(19-43(86)87)49(92)65-21-40(81)67-31(11-10-16-64-60(62)63)51(94)68-33(13-15-42(84)85)52(95)71-36(20-44(88)89)54(97)75-39(24-80)57(100)77-46(28(7)8)59(... | AMXQZCHHSLBDLB-UBFHXNIBSA-N | CC(C)C[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(O)=O | C60H101N17O26 | null | null | (4S)-4-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-methylpentanamido]-3-hydroxypropanamido]-3-methylbutanamido]-4-methylpentanamido]-4-carboxybutanamido]propanamido]-3-hydroxypropanamido]-3-carboxypropanamido]acetamido}-5-carbamimidamidopentanamido]-4-{[(1S)-2-carboxy-1-{[(1S)-1-{... | null | null | null |
InChI=1S/C42H57N9O10/c1-4-51-30-15-9-8-13-26(30)27-20-25(16-17-31(27)51)47-38(58)28(14-10-18-45-42(43)44)48-39(59)29(19-24-11-6-5-7-12-24)49-40(60)34(23(2)3)50-33(54)21-46-41(61)37(57)36(56)35(55)32(53)22-52/h5-9,11-13,15-17,20,23,28-29,32,34-37,52-53,55-57H,4,10,14,18-19,21-22H2,1-3H3,(H,46,61)(H,47,58)(H,48,59)(H,49,... | AMXVVIHMQCHTFC-UHFFFAOYSA-N | CCN1C2=CC=CC=C2C2=CC(NC(=O)C(CCCNC(N)=N)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(NC(=O)CNC(=O)C(O)C(O)C(O)C(O)CO)C(C)C)=CC=C12 | C42H57N9O10 | null | null | N-{[(1-{[1-({4-carbamimidamido-1-[(9-ethyl-9H-carbazol-3-yl)carbamoyl]butyl}carbamoyl)-2-phenylethyl]carbamoyl}-2-methylpropyl)carbamoyl]methyl}-2,3,4,5,6-pentahydroxyhexanamide | null | null | null |
InChI=1S/C10H25NO3Si/c1-4-13-15(3,14-5-2)10-6-7-11-8-9-12/h11-12H,4-10H2,1-3H3 | AMXWICWVIIZQHR-UHFFFAOYSA-N | CCO[Si](C)(CCCNCCO)OCC | C10H25NO3Si | CCO[Si](C)(CCCNCCO)OCC | 2-[3-[diethoxy(methyl)silyl]propylamino]ethanol | 2-({3-[diethoxy(methyl)silyl]propyl}amino)ethan-1-ol | {"alternativeparents":["CHEMONTID:0003200","CHEMONTID:0001897","CHEMONTID:0004445","CHEMONTID:0003998","CHEMONTID:0002228","CHEMONTID:0000286","CHEMONTID:0004150"],"class":"CHEMONTID:0001370","directparent":"CHEMONTID:0003265","intermediatenodes":[],"kingdom":"CHEMONTID:0000000","molecularframework":"Aliphatic acyclic ... | {"cn":11,"ep":7,"jp":54,"us":13,"wo":2} | null |
InChI=1S/3C6H5BrO2Se.Fe/c3*7-5-2-1-3-6(4-5)10(8)9;/h3*1-4H,(H,8,9); | AMXZWYHRBWMCSU-UHFFFAOYSA-N | O[Se](=O)C1=CC(Br)=CC=C1.O[Se](=O)C1=CC(Br)=CC=C1.O[Se](=O)C1=CC(Br)=CC=C1.[Fe] | C18H15Br3FeO6Se3 | null | null | tris(3-bromobenzene-1-seleninic acid) iron | null | null | null |
InChI=1S/C25H26N4O3/c1-4-9-18-10-5-6-13-21(18)19-11-7-12-20(16-19)32-17-22-23(14-8-15-24(22)31-3)29-25(30)28(2)26-27-29/h5-8,10-16H,4,9,17H2,1-3H3 | AMYFHNQDBXZCNN-UHFFFAOYSA-N | CCCC1=C(C=CC=C1)C1=CC=CC(OCC2=C(C=CC=C2OC)N2N=NN(C)C2=O)=C1 | C25H26N4O3 | null | null | 1-{3-methoxy-2-[({2'-propyl-[1,1'-biphenyl]-3-yl}oxy)methyl]phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C21H17NO2/c1-2-6-15-14(5-1)9-10-17-16-7-3-4-8-18(16)22-21(20(15)17)19-13-23-11-12-24-19/h1-10,19H,11-13H2 | AMYJHAKHPCOPNF-UHFFFAOYSA-N | C1COC(CO1)C1=NC2=CC=CC=C2C2=C1C1=CC=CC=C1C=C2 | C21H17NO2 | null | null | 5-(1,4-dioxan-2-yl)benzo[i]phenanthridine | null | null | null |
InChI=1S/C22H27ClN2O/c1-6-9-13-18-14(4)24-15(5)19(20(18)23)22(26)25-21-16(7-2)11-10-12-17(21)8-3/h6,9-12H,7-8,13H2,1-5H3,(H,25,26) | AMYMPAVYZFSSSH-UHFFFAOYSA-N | CCC1=CC=CC(CC)=C1NC(=O)C1=C(C)N=C(C)C(CC=CC)=C1Cl | C22H27ClN2O | CCC1=C(C(=CC=C1)CC)NC(=O)C2=C(C(=C(N=C2C)C)CC=CC)Cl | 5-but-2-enyl-4-chloro-N-(2,6-diethylphenyl)-2,6-dimethylpyridine-3-carboxamide | 5-(but-2-en-1-yl)-4-chloro-N-(2,6-diethylphenyl)-2,6-dimethylpyridine-3-carboxamide | {"alternativeParents":["CHEMONTID:0002253","CHEMONTID:0004152","CHEMONTID:0001030","CHEMONTID:0003888","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0004712","intermediateNodes":[... | null | null |
InChI=1S/C16H14ClFN2O3/c1-20-16(22)13(14(21)15(17)19-20)12-9-4-3-5-10(18)8(9)6-7-11(12)23-2/h3-5,21H,6-7H2,1-2H3 | AMYNHWWERMYMNV-UHFFFAOYSA-N | COC1=C(C2=CC=CC(F)=C2CC1)C1=C(O)C(Cl)=NN(C)C1=O | C16H14ClFN2O3 | null | null | 6-chloro-4-(5-fluoro-2-methoxy-3,4-dihydronaphthalen-1-yl)-5-hydroxy-2-methyl-2,3-dihydropyridazin-3-one | null | null | null |
InChI=1S/C33H33ClFN7O3/c1-23(43)37-11-3-6-30(41-45-17-16-42-14-12-36-13-15-42)25-7-9-31-28(19-25)33(39-22-38-31)40-27-8-10-32(29(34)20-27)44-21-24-4-2-5-26(35)18-24/h2,4-5,7-10,18-20,22,36H,11-17,21H2,1H3,(H,37,43)(H,38,39,40)/b41-30+ | AMYNRPOKSMOHCQ-AETRBLLXSA-N | CC(=O)NCC#C\C(=N/OCCN1CCNCC1)C1=CC2=C(C=C1)N=CN=C2NC1=CC(Cl)=C(OCC2=CC(F)=CC=C2)C=C1 | C33H33ClFN7O3 | null | null | N-[(4Z)-4-[4-({3-chloro-4-[(3-fluorophenyl)methoxy]phenyl}amino)quinazolin-6-yl]-4-{[2-(piperazin-1-yl)ethoxy]imino}but-2-yn-1-yl]acetamide | null | null | null |
InChI=1S/C16H14BrF4NOS/c1-3-24-13-8-22-7-11(17)14(13)15(18)10-4-5-12(9(2)6-10)23-16(19,20)21/h4-8,15H,3H2,1-2H3 | AMYROHYBJOPJAQ-UHFFFAOYSA-N | CCSC1=CN=CC(Br)=C1C(F)C1=CC(C)=C(OC(F)(F)F)C=C1 | C16H14BrF4NOS | null | null | 3-bromo-5-(ethylsulfanyl)-4-{fluoro[3-methyl-4-(trifluoromethoxy)phenyl]methyl}pyridine | null | null | null |
InChI=1S/C24H28F2N6O4/c1-14(15-10-11-20(34-6)21-16(15)12-30(4)24(21,2)3)27-35-13-17-18(32-23(33)31(5)28-29-32)8-7-9-19(17)36-22(25)26/h7-11,22H,12-13H2,1-6H3 | AMYSFMQXZKCVAA-UHFFFAOYSA-N | COC1=C2C(CN(C)C2(C)C)=C(C=C1)C(C)=NOCC1=C(C=CC=C1OC(F)F)N1N=NN(C)C1=O | C24H28F2N6O4 | null | null | 1-[3-(difluoromethoxy)-2-[({[1-(7-methoxy-1,1,2-trimethyl-2,3-dihydro-1H-isoindol-4-yl)ethylidene]amino}oxy)methyl]phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C26H20F5NS2/c27-18-8-10-19(11-9-18)32-25(34-24-7-3-5-17-4-1-2-6-21(17)24)14-15-33-20-12-13-22(23(28)16-20)26(29,30)31/h1-2,4,6,8-16,24H,3,5,7H2/b15-14+,32-25? | AMYUIJGNXYNPED-JUHDVWMMSA-N | FC1=CC=C(C=C1)N=C(SC1CCCC2=CC=CC=C12)\C=C\SC1=CC(F)=C(C=C1)C(F)(F)F | C26H20F5NS2 | null | null | (2E)-3-{[3-fluoro-4-(trifluoromethyl)phenyl]sulfanyl}-N-(4-fluorophenyl)-1-(1,2,3,4-tetrahydronaphthalen-1-ylsulfanyl)prop-2-en-1-imine | null | null | null |
InChI=1S/C38H48N4O2Si/c1-36(2,3)45(9,10)43-21-20-42(8)32-18-16-28(17-19-32)14-15-30-22-29(23-37(4,5)24-30)12-11-13-34-33(27-41)35(31(25-39)26-40)44-38(34,6)7/h11-19,22H,20-21,23-24H2,1-10H3 | AMYUXKDKTMSQCO-UHFFFAOYSA-N | CN(CCO[Si](C)(C)C(C)(C)C)C1=CC=C(C=CC2=CC(CC(C)(C)C2)=CC=CC2=C(C#N)C(OC2(C)C)=C(C#N)C#N)C=C1 | C38H48N4O2Si | null | null | 2-{4-[3-(3-{2-[4-({2-[(tert-butyldimethylsilyl)oxy]ethyl}(methyl)amino)phenyl]ethenyl}-5,5-dimethylcyclohex-2-en-1-ylidene)prop-1-en-1-yl]-3-cyano-5,5-dimethyl-2,5-dihydrofuran-2-ylidene}propanedinitrile | null | null | null |
InChI=1S/C39H68N10O14S/c1-10-18(4)29(48-31(54)19(5)40)37(60)45-24(13-14-64-9)34(57)44-23(11-12-27(41)51)35(58)49-30(22(8)50)38(61)43-21(7)32(55)46-25(15-17(2)3)36(59)42-20(6)33(56)47-26(39(62)63)16-28(52)53/h17-26,29-30,50H,10-16,40H2,1-9H3,(H2,41,51)(H,42,59)(H,43,61)(H,44,57)(H,45,60)(H,46,55)(H,47,56)(H,48,54)(H,49,... | AMYVLZHHYMSKEL-YSSGHRLWSA-N | CC[C@H](C)[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(O)=O | C39H68N10O14S | null | null | (2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-aminopropanamido]-3-methylpentanamido]-4-(methylsulfanyl)butanamido]-4-carbamoylbutanamido]-3-hydroxybutanamido]propanamido]-4-methylpentanamido]propanamido]butanedioic acid | null | null | null |
InChI=1S/C23H19ClF3IN4O4/c1-4-12-8-19(36-21(12)28)13-9-15(23(25,26)27)20(10-16(13)24)35-11-14-17(6-5-7-18(14)34-3)32-22(33)31(2)29-30-32/h5-10H,4,11H2,1-3H3 | AMYYTMQLVABYEJ-UHFFFAOYSA-N | CCC1=C(I)OC(=C1)C1=CC(=C(OCC2=C(C=CC=C2OC)N2N=NN(C)C2=O)C=C1Cl)C(F)(F)F | C23H19ClF3IN4O4 | null | null | 1-(2-{[5-chloro-4-(4-ethyl-5-iodofuran-2-yl)-2-(trifluoromethyl)phenoxy]methyl}-3-methoxyphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C25H18F2N2O2/c26-20-10-8-17(9-11-20)24(16-29)23(22-7-2-1-4-19(22)15-28)12-13-31-25(30)18-5-3-6-21(27)14-18/h1-11,14,23-24H,12-13H2/t23-,24+/m1/s1 | AMYZBAOBNFLPJK-UIYJTSPESA-N | FC1=CC=C(C=C1)[C@H](C#N)[C@H](CCOC(=O)C1=CC(F)=CC=C1)C1=C(C=CC=C1)C#N | C25H18F2N2O2 | null | null | (3S,4R)-4-cyano-3-(2-cyanophenyl)-4-(4-fluorophenyl)butyl 3-fluorobenzoate | null | null | null |
InChI=1S/C34H39FN2O4/c1-4-6-17-36(28-9-7-8-23(5-2)19-28)33(38)22(3)37-21-29(26-11-10-24-16-18-41-30(24)20-26)31(34(39)40)32(37)25-12-14-27(35)15-13-25/h7-15,19-20,22,29,31-32H,4-6,16-18,21H2,1-3H3,(H,39,40)/t22?,29-,31-,32+/m1/s1 | AMZBQZATCTTYGY-MATGAUMBSA-N | CCCCN(C(=O)C(C)N1C[C@@H]([C@H]([C@@H]1C1=CC=C(F)C=C1)C(O)=O)C1=CC=C2CCOC2=C1)C1=CC(CC)=CC=C1 | C34H39FN2O4 | CCCCN(C(=O)C(C)N1CC(C(C1C1=CC=C(F)C=C1)C(O)=O)C1=CC=C2CCOC2=C1)C1=CC(CC)=CC=C1 | null | (2R,3R,4S)-1-{1-[butyl(3-ethylphenyl)carbamoyl]ethyl}-4-(2,3-dihydro-1-benzofuran-6-yl)-2-(4-fluorophenyl)pyrrolidine-3-carboxylic acid | null | null | null |
InChI=1S/C16H14N4O4S/c1-11-6-17-16(18-7-11)24-15-5-12(10-21)3-4-14(15)20-9-13(8-19-20)25(2,22)23/h3-10H,1-2H3 | AMZBRQWYCIOBFH-UHFFFAOYSA-N | CC1=CN=C(OC2=C(C=CC(C=O)=C2)N2C=C(C=N2)[S](C)(=O)=O)N=C1 | C16H14N4O4S | null | null | 4-(4-methanesulfonyl-1H-pyrazol-1-yl)-3-[(5-methylpyrimidin-2-yl)oxy]benzaldehyde | null | null | null |
InChI=1S/C9H7Cl2NO3/c1-15-9-6(4-5-12(13)14)7(10)2-3-8(9)11/h2-5H,1H3 | AMZCHAPNWGEKCK-UHFFFAOYSA-N | COC1=C(C=C[N](=O)=O)C(Cl)=CC=C1Cl | C9H7Cl2NO3 | null | null | 1,4-dichloro-2-methoxy-3-(2-nitroethenyl)benzene | null | null | null |
InChI=1S/C21H19ClF2N6O3/c1-4-32-19-10-25-20(22)29(19)17-8-12(2)18(9-15(17)24)33-11-13-14(23)6-5-7-16(13)30-21(31)28(3)26-27-30/h5-10H,4,11H2,1-3H3 | AMZDQCCFXYWBRP-UHFFFAOYSA-N | CCOC1=CN=C(Cl)N1C1=CC(C)=C(OCC2=C(C=CC=C2F)N2N=NN(C)C2=O)C=C1F | C21H19ClF2N6O3 | null | null | 1-(2-{[4-(2-chloro-5-ethoxy-1H-imidazol-1-yl)-5-fluoro-2-methylphenoxy]methyl}-3-fluorophenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C16H18O5/c1-16(2)20-14(17)13(15(18)21-16)6-4-5-11-7-9-12(19-3)10-8-11/h4-5,7-10,13H,6H2,1-3H3/b5-4+ | AMZFJXVOXDIURQ-SNAWJCMRSA-N | COC1=CC=C(\C=C\CC2C(=O)OC(C)(C)OC2=O)C=C1 | C16H18O5 | null | null | 5-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-2,2-dimethyl-1,3-dioxane-4,6-dione | null | null | null |
InChI=1S/C15H14N4O2/c20-14-10-5-1-2-6-12(10)19-13(17-14)11(9-16-19)15(21)18-7-3-4-8-18/h1-2,5-6,9H,3-4,7-8H2,(H,17,20) | AMZHLMCPLKBQEZ-UHFFFAOYSA-N | C1CCN(C1)C(=O)C2=C3NC(=O)C4=CC=CC=C4N3N=C2 | C15H14N4O2 | C1CCN(C1)C(=O)C2=C3NC(=O)C4=CC=CC=C4N3N=C2 | 3-(pyrrolidine-1-carbonyl)-4H-pyrazolo[1,5-a]quinazolin-5-one | 3-(pyrrolidine-1-carbonyl)-4H,5H-pyrazolo[1,5-a]quinazolin-5-one | null | {"ca":2,"cn":1,"ep":2,"jp":2,"us":3,"wo":2} | null |
InChI=1S/C36H60Cl2P2Si/c1-31(2,3)23-19-25(33(7,8)9)29(26(20-23)34(10,11)12)39-41(37,38)40-30-27(35(13,14)15)21-24(32(4,5)6)22-28(30)36(16,17)18/h19-22,39-40H,1-18H3 | AMZIMAUWULHMML-UHFFFAOYSA-N | CC(C)(C)C1=CC(=C(P[Si](Cl)(Cl)PC2=C(C=C(C=C2C(C)(C)C)C(C)(C)C)C(C)(C)C)C(=C1)C(C)(C)C)C(C)(C)C | C36H60Cl2P2Si | CC(C)(C)C1=CC(=C(P[Si](Cl)(Cl)PC2=C(C=C(C=C2C(C)(C)C)C(C)(C)C)C(C)(C)C)C(=C1)C(C)(C)C)C(C)(C)C | null | {dichloro[(2,4,6-tri-tert-butylphenyl)phosphanyl]silyl}(2,4,6-tri-tert-butylphenyl)phosphane | null | null | null |
InChI=1S/C21H14BrClFN3O/c1-11-9-12(24)10-15-18(11)26-20(27(2)21(15)28)14-7-8-17(22)25-19(14)13-5-3-4-6-16(13)23/h3-10H,1-2H3 | AMZNTEWMSHOAGS-UHFFFAOYSA-N | CN1C(=O)C2=CC(F)=CC(C)=C2N=C1C1=C(N=C(Br)C=C1)C1=C(Cl)C=CC=C1 | C21H14BrClFN3O | null | null | 2-[6-bromo-2-(2-chlorophenyl)pyridin-3-yl]-6-fluoro-3,8-dimethyl-3,4-dihydroquinazolin-4-one | null | null | null |
InChI=1S/C22H22ClF3N2O3S/c1-5-8-12-9-7-10-13-14(12)15(19(23)32-13)16-17(31-21(30)11(3)4)18(22(24,25)26)27-28(6-2)20(16)29/h7,9-11H,5-6,8H2,1-4H3 | AMZPUNSNONYXFQ-UHFFFAOYSA-N | CCCC1=C2C(SC(Cl)=C2C2=C(OC(=O)C(C)C)C(=NN(CC)C2=O)C(F)(F)F)=CC=C1 | C22H22ClF3N2O3S | null | null | 5-(2-chloro-4-propyl-1-benzothiophen-3-yl)-1-ethyl-6-oxo-3-(trifluoromethyl)-1,6-dihydropyridazin-4-yl 2-methylpropanoate | null | null | null |
InChI=1S/C48H57ClN2O8S/c1-31-11-13-39(14-12-31)60(53,54)58-24-17-38-16-23-56-43-27-34-26-35(25-32(2)30-57-42-15-22-50-41-10-5-7-33(3)45(41)42)47(40(34)29-44(43)59-38)18-20-48(21-19-47,46(52)55-4)51-37-9-6-8-36(49)28-37/h6,8-9,11-15,22,27-29,32-33,35,38,51H,5,7,10,16-21,23-26,30H2,1-4H3/t32-,33-,35+,38-,47-,48-/m1/s1 | AMZPXCJDDQBKRC-SDOYFNGLSA-N | COC(=O)[C@]1(CC[C@@]2(CC1)[C@@H](C[C@@H](C)COC1=C3[C@H](C)CCCC3=NC=C1)CC1=CC3=C(O[C@@H](CCO[S](=O)(=O)C4=CC=C(C)C=C4)CCO3)C=C21)NC1=CC(Cl)=CC=C1 | C48H57ClN2O8S | null | null | methyl (1s,4S,4'R,8'S)-4-[(3-chlorophenyl)amino]-8'-[(2R)-2-methyl-3-{[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy}propyl]-4'-{2-[(4-methylbenzenesulfonyl)oxy]ethyl}-3',4',8',9'-tetrahydro-2'H-spiro[cyclohexane-1,7'-indeno[5,6-b][1,4]dioxepine]-4-carboxylate | null | null | null |
InChI=1S/C21H26BrN/c1-2-3-4-5-6-7-10-18-13-15-19(16-14-18)17-23-21-12-9-8-11-20(21)22/h8-9,11-17H,2-7,10H2,1H3 | AMZXVAUWDMXYFU-UHFFFAOYSA-N | CCCCCCCCC1=CC=C(C=NC2=C(Br)C=CC=C2)C=C1 | C21H26BrN | CCCCCCCCC1=CC=C(C=C1)C=NC2=CC=CC=C2Br | N-(2-bromophenyl)-1-(4-octylphenyl)methanimine | N-(2-bromophenyl)-1-(4-octylphenyl)methanimine | null | null | null |
InChI=1S/C14H20BFO3/c1-10(11-6-8-12(16)9-7-11)17-15-18-13(2,3)14(4,5)19-15/h6-10H,1-5H3 | ANABQKWDTSWVDR-UHFFFAOYSA-N | B1(OC(C(O1)(C)C)(C)C)OC(C)C2=CC=C(C=C2)F | C14H20BFO3 | B1(OC(C(O1)(C)C)(C)C)OC(C)C2=CC=C(C=C2)F | 2-[1-(4-fluorophenyl)ethoxy]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane | 2-[1-(4-fluorophenyl)ethoxy]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane | null | null | null |
InChI=1S/C22H21ClN2O4/c1-2-10-24-20(19-7-4-11-29-19)14-5-3-6-15(12-14)21(26)25-18-9-8-16(23)13-17(18)22(27)28/h3-9,11-13,20,24H,2,10H2,1H3,(H,25,26)(H,27,28) | ANABUKVMOPGDLG-UHFFFAOYSA-N | CCCNC(C1=CC=CO1)C1=CC(=CC=C1)C(=O)NC1=C(C=C(Cl)C=C1)C(O)=O | C22H21ClN2O4 | CCCNC(C1=CC=CC(=C1)C(=O)NC2=C(C=C(C=C2)Cl)C(=O)O)C3=CC=CO3 | 5-chloro-2-[[3-[furan-2-yl(propylamino)methyl]benzoyl]amino]benzoic acid | 5-chloro-2-{3-[(furan-2-yl)(propylamino)methyl]benzamido}benzoic acid | null | {"wo":1} | null |
InChI=1S/C34H49BN2O8S/c1-31(2,3)42-28(38)26-23(40-22-18-37(19-22)29-36-14-15-46-29)11-10-20(27(26)41-30(39)43-32(4,5)6)12-13-35-44-25-17-21-16-24(33(21,7)8)34(25,9)45-35/h10-11,21-22,24-25H,12-19H2,1-9H3/t21-,24-,25+,34-/m0/s1 | ANAHIZACMJWTMD-XOWXHGTASA-N | [H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(CCC3=C(OC(=O)OC(C)(C)C)C(C(=O)OC(C)(C)C)=C(OC4CN(C4)C4=NCCS4)C=C3)O[C@]1([H])C2 | C34H49BN2O8S | null | null | tert-butyl 2-{[(tert-butoxy)carbonyl]oxy}-6-{[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]oxy}-3-{2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.0²,⁶]decan-4-yl]ethyl}benzoate | null | null | null |
InChI=1S/C10H12N2O3/c1-10(2,13)7-4-6-5-11-9(14-3)12-8(6)15-7/h4-5,13H,1-3H3 | ANAIIDOPSQBUNW-UHFFFAOYSA-N | COC1=NC=C2C=C(OC2=N1)C(C)(C)O | C10H12N2O3 | null | null | 2-{2-methoxyfuro[2,3-d]pyrimidin-6-yl}propan-2-ol | null | null | null |
InChI=1S/C17H20BrF5N2O/c1-5-25(4)9-24-12-7-11(18)13(6-10(12)2)26-14(17(21,22)23)15(3)8-16(15,19)20/h6-7,9,14H,5,8H2,1-4H3 | ANAKASWZTUWHKL-UHFFFAOYSA-N | CCN(C)C=NC1=CC(Br)=C(OC(C(F)(F)F)C2(C)CC2(F)F)C=C1C | C17H20BrF5N2O | null | null | N'-{5-bromo-4-[1-(2,2-difluoro-1-methylcyclopropyl)-2,2,2-trifluoroethoxy]-2-methylphenyl}-N-ethyl-N-methylmethanimidamide | null | null | null |
InChI=1S/C25H25N3O5/c1-16-21(25(30)31-2)10-19(14-28-16)23(13-27)22(18-7-5-17(12-26)6-8-18)11-24(29)33-15-20-4-3-9-32-20/h5-8,10,14,20,22-23H,3-4,9,11,15H2,1-2H3/t20?,22-,23+/m1/s1 | ANAMXDKUMFMGSI-ZKVWGXEMSA-N | COC(=O)C1=CC(=CN=C1C)[C@H](C#N)[C@H](CC(=O)OCC1CCCO1)C1=CC=C(C=C1)C#N | C25H25N3O5 | null | null | methyl 5-[(1R,2S)-1-cyano-2-(4-cyanophenyl)-4-oxo-4-[(oxolan-2-yl)methoxy]butyl]-2-methylpyridine-3-carboxylate | null | null | null |
InChI=1S/C55H40N2S/c1-55(2)51-34-38(27-29-47(51)49-30-26-37-16-12-13-23-46(37)54(49)55)39-32-44(56(40-17-6-3-7-18-40)41-19-8-4-9-20-41)35-45(33-39)57(42-21-10-5-11-22-42)43-28-31-53-50(36-43)48-24-14-15-25-52(48)58-53/h3-36H,1-2H3 | ANANEPKYMZFDGU-UHFFFAOYSA-N | CC1(C2=C(C=CC(=C2)C3=CC(=CC(=C3)N(C4=CC=CC=C4)C5=CC6=C(C=C5)SC7=CC=CC=C76)N(C8=CC=CC=C8)C9=CC=CC=C9)C2=C1C1=CC=CC=C1C=C2)C | C55H40N2S | CC1(C2=C(C=CC(=C2)C3=CC(=CC(=C3)N(C4=CC=CC=C4)C5=CC6=C(C=C5)SC7=CC=CC=C76)N(C8=CC=CC=C8)C9=CC=CC=C9)C2=C1C1=CC=CC=C1C=C2)C | 3-N-dibenzothiophen-2-yl-5-(11,11-dimethylbenzo[a]fluoren-9-yl)-1-N,1-N,3-N-triphenylbenzene-1,3-diamine | 5-{11,11-dimethyl-11H-benzo[a]fluoren-9-yl}-N1,N1,N3-triphenyl-N3-{8-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-4-yl}benzene-1,3-diamine | null | null | null |
InChI=1S/C28H33ClN6O2/c1-16(2)27-19(5)26(30-34(27)14-20-10-11-20)21-12-18(4)25(13-23(21)29)37-15-22-17(3)8-7-9-24(22)35-28(36)33(6)31-32-35/h7-9,12-13,16,20H,10-11,14-15H2,1-6H3 | ANANTYBSEFFQDQ-UHFFFAOYSA-N | CC(C)C1=C(C)C(=NN1CC1CC1)C1=C(Cl)C=C(OCC2=C(C=CC=C2C)N2N=NN(C)C2=O)C(C)=C1 | C28H33ClN6O2 | null | null | 1-[2-({5-chloro-4-[1-(cyclopropylmethyl)-4-methyl-5-(propan-2-yl)-1H-pyrazol-3-yl]-2-methylphenoxy}methyl)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C27H46O10/c1-3-5-7-23(4-2)22-36-19-18-34-15-14-32-11-10-31-12-13-33-16-17-35-20-21-37-27(30)26-24(28)8-6-9-25(26)29/h6,8-9,23,28-29H,3-5,7,10-22H2,1-2H3 | ANAQFRDFGRFZTA-UHFFFAOYSA-N | CCCCC(CC)COCCOCCOCCOCCOCCOCCOC(=O)C1=C(O)C=CC=C1O | C27H46O10 | null | null | 20-ethyl-3,6,9,12,15,18-hexaoxatetracosan-1-yl 2,6-dihydroxybenzoate | null | null | null |
InChI=1S/C8H20BN/c1-10(2,3)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3 | ANASANLTJGLGPG-UHFFFAOYSA-N | [H-][B+3]1([CH2-]CCC[CH2-]1)[N](C)(C)C | C8H20BN | null | null | (1-hydrogeniuide-1λ¹-borinane-1,1,1-triium-2,6-diuid-1-yl)trimethylaminyl | null | null | null |
InChI=1S/C52H35N5O.Cl.2Cu.H2O/c1-33-17-18-38(48(58)31-33)32-53-39-21-19-37(20-22-39)52-46-29-27-44(56-46)50(35-13-7-3-8-14-35)42-25-23-40(54-42)49(34-11-5-2-6-12-34)41-24-26-43(55-41)51(36-15-9-4-10-16-36)45-28-30-47(52)57-45;;;;/h2-32,58H,1H3;;;;1H2/q-2;-1;2*+2;/p-1/b50-44-;;;; | ANASBVIHDUHBAN-JSANESGHSA-M | CC1=CC=C2C=[N](C3=CC=C(C=C3)C3=C4C=CC5=C(C6=[N]7C(C=C6)=C(C6=CC=C8[N-]6[Cu++]7([N-]45)[N]4=C3C=CC4=C8C3=CC=CC=C3)C3=CC=CC=C3)C3=CC=CC=C3)[Cu++]([OH2])([Cl-])[O-]C2=C1 | C52H36ClCu2N5O2 | null | null | null | null | null | null |
InChI=1S/C19H17ClF3N3O9/c1-5-25-15(27)11(13(14(24-25)31-2)34-18(30)33-4)16(28)26(17(29)32-3)9-7-6-8-10(12(9)20)35-19(21,22)23/h6-8H,5H2,1-4H3 | ANAXLHPBSWLTIK-UHFFFAOYSA-N | CCN1N=C(OC)C(OC(=O)OC)=C(C(=O)N(C(=O)OC)C2=C(Cl)C(OC(F)(F)F)=CC=C2)C1=O | C19H17ClF3N3O9 | null | null | 5-({[2-chloro-3-(trifluoromethoxy)phenyl](methoxycarbonyl)amino}carbonyl)-1-ethyl-3-methoxy-6-oxo-1,6-dihydropyridazin-4-yl methyl carbonate | null | null | null |
InChI=1S/C19H11NO4.3C6H5.Sn/c21-17-14-8-2-4-11-5-3-9-15(16(11)14)18(22)20(17)13-7-1-6-12(10-13)19(23)24;3*1-2-4-6-5-3-1;/h1-10H,(H,23,24);3*1-5H;/q;;;;+1/p-1 | ANAZPQMEWTYSAE-UHFFFAOYSA-M | O=C(O[Sn](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)C1=CC(=CC=C1)N1C(=O)C2=CC=CC3=C2C(=CC=C3)C1=O |c:6,8,13,15,20,22,27,29,37,42,44,t:4,11,18,25,35,(6.67,5.54,;6.67,4,;5.33,3.23,;4,4,;2.67,4.77,;1.33,4,;,4.77,;,6.31,;1.33,7.08,;2.67,6.31,;3.23,2.67,;1.69,2.67,;.92,1.33,;1.69,,;3.23,,;4,1.33,;4.4,5.49,;3.31,6.58,;3.71,8.07,;... | C37H25NO4Sn | null | null | triphenylstannyl 3-{2,4-dioxo-3-azatricyclo[7.3.1.0⁵,¹³]trideca-1(12),5,7,9(13),10-pentaen-3-yl}benzoate | null | null | null |
InChI=1S/C26H28F2N4O3S/c1-5-8-16-9-7-10-20(32-26(33)31(3)29-30-32)19(16)15-35-21-12-11-17(13-22(21)34-4)18-14-24(25(27)28)36-23(18)6-2/h7,9-14,25H,5-6,8,15H2,1-4H3 | ANBGAURODBPJJT-UHFFFAOYSA-N | CCCC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(OC)C=C(C=C1)C1=C(CC)SC(=C1)C(F)F | C26H28F2N4O3S | null | null | 1-[2-({4-[5-(difluoromethyl)-2-ethylthiophen-3-yl]-2-methoxyphenoxy}methyl)-3-propylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C50H32O/c1-3-15-33(16-4-1)35-19-13-20-36(31-35)37-21-14-22-38(32-37)47-40-23-7-9-25-42(40)48(43-26-10-8-24-41(43)47)50-39(34-17-5-2-6-18-34)29-30-46-49(50)44-27-11-12-28-45(44)51-46/h1-32H/i1D,3D,4D,7D,8D,9D,10D,13D,15D,16D,19D,20D,23D,24D,25D,26D,31D | ANBICSYRIQLLHD-VIEDBEFQSA-N | [2H]C1=C([2H])C([2H])=C(C([2H])=C1[2H])C1=C([2H])C([2H])=C([2H])C(=C1[2H])C1=CC=CC(=C1)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=CC=CC=C1 | C50H32O | [2H]C1=C([2H])C([2H])=C(C([2H])=C1[2H])C1=C([2H])C([2H])=C([2H])C(=C1[2H])C1=CC=CC(=C1)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=CC=CC=C1 | null | 4-phenyl-3-(10-{3'-[(2,3,4,5,6-²H₅)phenyl](2',4',5',6'-²H₄)-[1,1'-biphenyl]-3-yl}(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/C16H19BrF4N2O/c1-9-5-11(22-8-23(3)4)10(17)6-12(9)24-14(16(19,20)21)15(2)7-13(15)18/h5-6,8,13-14H,7H2,1-4H3 | ANBRFSNOTDSRCR-UHFFFAOYSA-N | CN(C)C=NC1=CC(C)=C(OC(C(F)(F)F)C2(C)CC2F)C=C1Br | C16H19BrF4N2O | null | null | N'-{2-bromo-5-methyl-4-[2,2,2-trifluoro-1-(2-fluoro-1-methylcyclopropyl)ethoxy]phenyl}-N,N-dimethylmethanimidamide | null | null | null |
InChI=1S/C18H13F3N6S/c19-18(20,21)13-8-12(2-3-14(13)27-6-1-4-25-27)16-10-24-17(28-16)15(9-22)26-7-5-23-11-26/h1-8,11,16,24H,10H2 | ANBWDFCECOSHQE-UHFFFAOYSA-N | FC(F)(F)C1=C(C=CC(=C1)C1CNC(S1)=C(C#N)N1C=CN=C1)N1C=CC=N1 | C18H13F3N6S | null | null | 2-(1H-imidazol-1-yl)-2-{5-[4-(1H-pyrazol-1-yl)-3-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-ylidene}acetonitrile | null | null | null |
InChI=1S/C21H25NO2/c1-17-5-2-3-8-20(17)19-7-4-6-18(15-19)16-22-11-9-21(10-12-22)23-13-14-24-21/h2-8,15H,9-14,16H2,1H3 | ANBWRSFEGVQEMS-UHFFFAOYSA-N | CC1=C(C=CC=C1)C1=CC=CC(CN2CCC3(CC2)OCCO3)=C1 | C21H25NO2 | null | null | 8-({2'-methyl-[1,1'-biphenyl]-3-yl}methyl)-1,4-dioxa-8-azaspiro[4.5]decane | null | null | null |
InChI=1S/C23H26Cl2N4/c1-5-16(22-18(24)8-15(9-19(22)25)23(2,3)4)21-17(14-6-7-14)10-26-11-20(21)29-13-27-12-28-29/h8-14,16H,5-7H2,1-4H3 | ANCADHXRFKRCQU-UHFFFAOYSA-N | CCC(C1=C(Cl)C=C(C=C1Cl)C(C)(C)C)C1=C(C=NC=C1C1CC1)N1C=NC=N1 | C23H26Cl2N4 | CCC(C1=C(Cl)C=C(C=C1Cl)C(C)(C)C)C1=C(C=NC=C1C1CC1)N1C=NC=N1 | null | 4-[1-(4-tert-butyl-2,6-dichlorophenyl)propyl]-3-cyclopropyl-5-(1H-1,2,4-triazol-1-yl)pyridine | null | null | null |
InChI=1S/C26H29N9O3S/c1-16(2)33-15-22(20-13-29-34(8-9-36)17(20)3)21-12-28-25(10-23(21)33)31-24-6-7-27-26(32-24)18-11-30-35(14-18)39(37,38)19-4-5-19/h6-7,10-16,19,36H,4-5,8-9H2,1-3H3,(H,27,28,31,32) | ANCBJRJPRVTARV-UHFFFAOYSA-N | CC(C)N1C=C(C2=C(C)N(CCO)N=C2)C2=CN=C(NC3=NC(=NC=C3)C3=CN(N=C3)[S](=O)(=O)C3CC3)C=C12 | C26H29N9O3S | CC1=C(C=NN1CCO)C2=CN(C3=CC(=NC=C32)NC4=NC(=NC=C4)C5=CN(N=C5)S(=O)(=O)C6CC6)C(C)C | 2-[4-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrrolo[3,2-c]pyridin-3-yl]-5-methylpyrazol-1-yl]ethanol | 2-{4-[6-({2-[1-(cyclopropanesulfonyl)-1H-pyrazol-4-yl]pyrimidin-4-yl}amino)-1-(propan-2-yl)-1H-pyrrolo[3,2-c]pyridin-3-yl]-5-methyl-1H-pyrazol-1-yl}ethan-1-ol | {"intermediateNodes":[],"alternativeParents":["CHEMONTID:0001262","CHEMONTID:0000283","CHEMONTID:0002257","CHEMONTID:0003886","CHEMONTID:0001157","CHEMONTID:0000087","CHEMONTID:0000270","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0002460","CHEMONTID:0000286","CHEMONTID:0003940","CHEMONTID:0004150"],"substituents... | {"us":1} | null |
InChI=1S/C11H10N4O/c12-7-4-9(13)15-11-10(7)6-3-5(16)1-2-8(6)14-11/h1-4,16H,(H5,12,13,14,15) | ANCBKGHVVMLXKB-UHFFFAOYSA-N | C1=CC2=C(C=C1O)C3=C(N2)N=C(C=C3N)N | C11H10N4O | C1=CC2=C(C=C1O)C3=C(N2)N=C(C=C3N)N | 2,4-diamino-9H-pyrido[2,3-b]indol-6-ol | 2,4-diamino-9H-pyrido[2,3-b]indol-6-ol | {"alternativeParents":["CHEMONTID:0004162","CHEMONTID:0000213","CHEMONTID:0002497","CHEMONTID:0000283","CHEMONTID:0004646","CHEMONTID:0003886","CHEMONTID:0000090","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0002450","CHEMONTID:0000323","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001913","intermediateNodes":[... | null | null |
InChI=1S/C37H49N5O7/c1-26-8-5-11-29-32(26)47-23-20-42(22-25-49-34-28(3)10-7-13-31(34)37(45)46-4)21-24-48-33-27(2)9-6-12-30(33)36(44)40-16-19-41(17-14-38)18-15-39-35(29)43/h5-13H,14-25,38H2,1-4H3,(H,39,43)(H,40,44) | ANCBPNMOESSWRQ-UHFFFAOYSA-N | COC(=O)C1=C(OCCN2CCOC3=C(C)C=CC=C3C(=O)NCCN(CCN)CCNC(=O)C3=CC=CC(C)=C3OCC2)C(C)=CC=C1 | C37H49N5O7 | null | null | methyl 2-{2-[19-(2-aminoethyl)-10,28-dimethyl-15,23-dioxo-2,8-dioxa-5,16,19,22-tetraazatricyclo[22.4.0.0⁹,¹⁴]octacosa-1(28),9,11,13,24,26-hexaen-5-yl]ethoxy}-3-methylbenzoate | null | null | null |
InChI=1S/C26H19ClFN3O2S/c1-15-6-7-17(21-12-18(27)8-9-22(21)28)11-20(15)24-25(32)30-10-4-3-5-23(30)31(26(24)33)14-19-13-29-16(2)34-19/h3-13H,14H2,1-2H3 | ANCCSZBEMXCDPP-UHFFFAOYSA-N | CC1=NC=C(C[N+]2=C3C=CC=CN3C(=O)[C-](C2=O)C2=CC(=CC=C2C)C2=C(F)C=CC(Cl)=C2)S1 | C26H19ClFN3O2S | null | null | 3-{5'-chloro-2'-fluoro-4-methyl-[1,1'-biphenyl]-3-yl}-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxo-2H,3H,4H-pyrido[1,2-a]pyrimidin-1-ium-3-ide | null | null | null |
InChI=1S/C23H22ClNO2/c1-3-14-11-17(18-8-9-25-12-19(18)24)10-13(2)20(14)21-22(26)15-4-5-16(7-6-15)23(21)27/h4-5,8-12,15-16,26H,3,6-7H2,1-2H3 | ANCCXVFSQLSMKF-UHFFFAOYSA-N | CCC1=C(C(C)=CC(=C1)C1=CC=NC=C1Cl)C1=C(O)C2CCC(C=C2)C1=O | C23H22ClNO2 | CCC1=C(C(C)=CC(=C1)C1=CC=NC=C1Cl)C1=C(O)C2CCC(C=C2)C1=O | null | 3-[4-(3-chloropyridin-4-yl)-2-ethyl-6-methylphenyl]-4-hydroxybicyclo[3.2.2]nona-3,6-dien-2-one | null | null | null |
InChI=1S/C18H16N4O5S/c1-11-15(19-20(2)16(11)22(25)26)14-9-8-13(18(23)24)17(28)21(14)27-10-12-6-4-3-5-7-12/h3-9H,10H2,1-2H3,(H,23,24) | ANCGJQMMZKAGLF-UHFFFAOYSA-N | CN1N=C(C(C)=C1[N](=O)=O)C1=CC=C(C(O)=O)C(=S)N1OCC1=CC=CC=C1 | C18H16N4O5S | null | null | 1-(benzyloxy)-6-(1,4-dimethyl-5-nitro-1H-pyrazol-3-yl)-2-sulfanylidene-1,2-dihydropyridine-3-carboxylic acid | null | null | null |
InChI=1S/C30H42F4O2/c1-3-5-6-7-21-8-10-22(11-9-21)23-12-14-24(15-13-23)27-18-16-25(20-36-27)26-17-19-28(35-4-2)30(33,34)29(26,31)32/h8-11,19,23-27H,3-7,12-18,20H2,1-2H3/t23-,24-,25-,26?,27+/m0/s1 | ANCHMTYMVUEKNW-KEAFNDTKSA-N | [H][C@@]1(CC[C@@H](CC1)C1=CC=C(CCCCC)C=C1)[C@@]1([H])CC[C@@H](CO1)C1([H])CC=C(OCC)C(F)(F)C1(F)F | C30H42F4O2 | null | null | (2R,5R)-5-(4-ethoxy-5,5,6,6-tetrafluorocyclohex-3-en-1-yl)-2-[(1r,4R)-4-(4-pentylphenyl)cyclohexyl]oxane | null | null | null |
InChI=1S/C14H12ClF3IN3O2/c1-3-24-13(23)11-10(19)12(20)22(21-11)9-5-7(14(16,17)18)6(2)4-8(9)15/h4-5H,3,20H2,1-2H3 | ANCIXFYEKTUYOR-UHFFFAOYSA-N | CCOC(=O)C1=NN(C(N)=C1I)C1=CC(=C(C)C=C1Cl)C(F)(F)F | C14H12ClF3IN3O2 | null | null | ethyl 5-amino-1-[2-chloro-4-methyl-5-(trifluoromethyl)phenyl]-4-iodo-1H-pyrazole-3-carboxylate | null | null | null |
InChI=1S/C24H25ClN2O6/c1-3-33-16-8-6-15(7-9-16)27-17(10-11-32-2)23(25)26-19(24(27)31)22(30)18-20(28)13-4-5-14(12-13)21(18)29/h6-9,13-14,28H,3-5,10-12H2,1-2H3 | ANCNBTKJWCEBPC-UHFFFAOYSA-N | CCOC1=CC=C(C=C1)N1C(=O)C(=NC(Cl)=C1CCOC)C(=O)C1=C(O)C2CCC(C2)C1=O | C24H25ClN2O6 | null | null | 5-chloro-1-(4-ethoxyphenyl)-3-{2-hydroxy-4-oxobicyclo[3.2.1]oct-2-ene-3-carbonyl}-6-(2-methoxyethyl)-1,2-dihydropyrazin-2-one | null | null | null |
InChI=1S/C13H12N2O/c1-8-6-14-12-9-4-3-5-11(16-2)13(9)15-7-10(8)12/h3-7,14H,1-2H3 | ANCOVQMLXLMPRK-UHFFFAOYSA-N | CC1=CNC2=C3C=CC=C(C3=NC=C12)OC | C13H12N2O | CC1=CNC2=C3C=CC=C(C3=NC=C12)OC | 6-methoxy-3-methyl-1H-pyrrolo[3,2-c]quinoline | 6-methoxy-3-methyl-1H-pyrrolo[3,2-c]quinoline | {"alternativeParents":["CHEMONTID:0000213","CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0002257","CHEMONTID:0000089","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0004150"],"directParent":"CHEMONTID:0004424","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromat... | null | null |
InChI=1S/C21H21NO3/c1-4-16-10-12-17(13-11-16)20(23)22-19(15(2)3)14-25-21(24)18-8-6-5-7-9-18/h1,5-13,15,19H,14H2,2-3H3,(H,22,23)/t19-/m1/s1 | ANCPMZPAIFDSFB-LJQANCHMSA-N | CC(C)[C@@H](COC(=O)C1=CC=CC=C1)NC(=O)C1=CC=C(C=C1)C#C | C21H21NO3 | null | null | (2S)-2-[(4-ethynylphenyl)formamido]-3-methylbutyl benzoate | null | null | null |
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