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/C20H21ClN8O2/c1-12-6-5-7-15(28-20(30)27(4)25-26-28)14(12)11-31-17-10-16(21)29(24-17)18-13(2)8-9-23-19(18)22-3/h5-10H,11H2,1-4H3,(H,22,23) | ACGXQVDFJNMXGF-UHFFFAOYSA-N | CNC1=C(N2N=C(OCC3=C(C=CC=C3C)N3N=NN(C)C3=O)C=C2Cl)C(C)=CC=N1 | C20H21ClN8O2 | null | null | 1-{2-[({5-chloro-1-[4-methyl-2-(methylamino)pyridin-3-yl]-1H-pyrazol-3-yl}oxy)methyl]-3-methylphenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C31H37F2N3O2/c1-2-22-10-9-11-24(16-22)31(14-7-4-8-15-31)34-21-29(37)28(19-23-17-25(32)20-26(33)18-23)36-30(38)35-27-12-5-3-6-13-27/h3,5-6,9-13,16-18,20,28-29,34,37H,2,4,7-8,14-15,19,21H2,1H3,(H2,35,36,38)/t28-,29+/m0/s1 | ACHDSVCZPPNEQM-URLMMPGGSA-N | CCC1=CC=CC(=C1)C1(CCCCC1)NC[C@@H](O)[C@H](CC1=CC(F)=CC(F)=C1)NC(=O)NC1=CC=CC=C1 | C31H37F2N3O2 | CCC1=CC=CC(=C1)C1(CCCCC1)NCC(O)C(CC1=CC(F)=CC(F)=C1)NC(=O)NC1=CC=CC=C1 | null | 3-[(2S,3R)-1-(3,5-difluorophenyl)-4-{[1-(3-ethylphenyl)cyclohexyl]amino}-3-hydroxybutan-2-yl]-1-phenylurea | null | null | null |
InChI=1S/C23H19ClO2/c24-15-8-9-17-16(11-15)22(25)21-19-14-7-6-13(10-14)18(19)20(23(21)26-17)12-4-2-1-3-5-12/h1-5,8-9,11,13-14,18-20H,6-7,10H2/t13-,14+,18+,19-,20-/m0/s1 | ACHFLKJMBBJFNG-KIOIWYEESA-N | [H][C@]12CC[C@]([H])(C1)[C@]1([H])C3=C(OC4=CC=C(Cl)C=C4C3=O)[C@@H](C3=CC=CC=C3)[C@]21[H] | C23H19ClO2 | null | null | (1R,2S,13R,14R,15S)-7-chloro-13-phenyl-11-oxapentacyclo[13.2.1.0²,¹⁴.0³,¹².0⁵,¹⁰]octadeca-3(12),5,7,9-tetraen-4-one | null | null | null |
InChI=1S/C23H34O9/c1-12-8-9-18(29-14(3)25)22(11-28-13(2)24)20(31-16(5)27)19(30-15(4)26)17-10-23(12,22)32-21(17,6)7/h12,17-20H,8-11H2,1-7H3 | ACHKCISAMNBHLI-UHFFFAOYSA-N | CC1CCC(OC(C)=O)C2(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C3CC12OC3(C)C | C23H34O9 | null | null | [5,7,8-tris(acetyloxy)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-6-yl]methyl acetate | null | null | null |
InChI=1S/C22H20F3N3O/c23-22(24,25)19-10-12-20(13-11-19)27-28-21(29)18-8-6-17(7-9-18)15-26-14-16-4-2-1-3-5-16/h1-13,26-27H,14-15H2,(H,28,29) | ACHKJYJKZRJKMU-UHFFFAOYSA-N | C1=CC=C(C=C1)CNCC2=CC=C(C=C2)C(=O)NNC3=CC=C(C=C3)C(F)(F)F | C22H20F3N3O | C1=CC=C(C=C1)CNCC2=CC=C(C=C2)C(=O)NNC3=CC=C(C=C3)C(F)(F)F | 4-[(benzylamino)methyl]-N'-[4-(trifluoromethyl)phenyl]benzohydrazide | 4-[(benzylamino)methyl]-N'-[4-(trifluoromethyl)phenyl]benzohydrazide | {"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000176","CHEMONTID:0000185","CHEMONTID:0000113","CHEMONTID:0002673","CHEMONTID:0000321","CHEMONTID:0003899","CHEMONTID:0001165","CHEMONTID:0000347","CHEMONTID:0002228","CHEMONTID:0000323","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:000... | {"wo":1,"us":1} | null |
InChI=1S/C22H22ClFN6O4/c1-28-13-14(12-26-28)18-9-15(3-4-25-18)34-20-11-17(24)19(10-16(20)23)27-21(31)30-6-5-29(22(30)32)7-8-33-2/h3-4,9-13H,5-8H2,1-2H3,(H,27,31) | ACHONYPSDDPPOS-UHFFFAOYSA-N | CN1C=C(C=N1)C2=NC=CC(=C2)OC3=C(C=C(C(=C3)F)NC(=O)N4CCN(C4=O)CCOC)Cl | C22H22ClFN6O4 | CN1C=C(C=N1)C2=NC=CC(=C2)OC3=C(C=C(C(=C3)F)NC(=O)N4CCN(C4=O)CCOC)Cl | N-[5-chloro-2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(2-methoxyethyl)-2-oxoimidazolidine-1-carboxamide | N-(5-chloro-2-fluoro-4-{[2-(1-methyl-1H-pyrazol-4-yl)pyridin-4-yl]oxy}phenyl)-3-(2-methoxyethyl)-2-oxoimidazolidine-1-carboxamide | {"alternativeParents":["CHEMONTID:0002463","CHEMONTID:0001935","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0001099","CHEMONTID:0001100","CHEMONTID:0001030","CHEMONTID:0001031","CHEMONTID:0001149","CHEMONTID:0000087","CHEMONTID:0004144","CHEMONTID:0000517","CHEMONTID:0004139","CHEMONTID:0001167","CHEMONTID:000151... | {"us":3,"wo":2} | null |
InChI=1S/C15H30N2O3/c1-5-13(4)14(10-17-6-8-19-9-7-17)16-15(18)20-11-12(2)3/h12-14H,5-11H2,1-4H3,(H,16,18)/t13-,14+/m0/s1 | ACHOYCZITRJCDL-UONOGXRCSA-N | CC[C@H](C)[C@@H](CN1CCOCC1)NC(=O)OCC(C)C | C15H30N2O3 | CCC(C)C(CN1CCOCC1)NC(=O)OCC(C)C | 2-methylpropyl N-[(2S,3S)-3-methyl-1-morpholin-4-ylpentan-2-yl]carbamate | 2-methylpropyl N-[(2S,3S)-3-methyl-1-(morpholin-4-yl)pentan-2-yl]carbamate | {"alternativeParents":["CHEMONTID:0001162","CHEMONTID:0002239","CHEMONTID:0004140","CHEMONTID:0001167","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0000392","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic heteromonocyclic... | null | null |
InChI=1S/C17H20ClF2N3OS/c1-10-7-8-25-12(10)9-23(11-5-3-4-6-11)17(24)13-14(16(19)20)21-22(2)15(13)18/h7-8,11,16H,3-6,9H2,1-2H3 | ACHPVUHLGKWXBG-UHFFFAOYSA-N | CN1N=C(C(F)F)C(C(=O)N(CC2=C(C)C=CS2)C2CCCC2)=C1Cl | C17H20ClF2N3OS | null | null | 5-chloro-N-cyclopentyl-3-(difluoromethyl)-1-methyl-N-[(3-methylthiophen-2-yl)methyl]-1H-pyrazole-4-carboxamide | null | null | null |
InChI=1S/C17H16F2N4O2S/c1-11-5-6-12(9-20-25-14-4-3-7-26-14)8-13(11)10-23-16(15(18)19)21-22(2)17(23)24/h3-9,15H,10H2,1-2H3/b20-9+ | ACHRIZUWCRKKID-AWQFTUOYSA-N | CN1N=C(C(F)F)N(CC2=CC(\C=N\OC3=CC=CS3)=CC=C2C)C1=O | C17H16F2N4O2S | null | null | 3-(difluoromethyl)-1-methyl-4-({2-methyl-5-[(1E)-[(thiophen-2-yloxy)imino]methyl]phenyl}methyl)-4,5-dihydro-1H-1,2,4-triazol-5-one | null | null | null |
InChI=1S/C35H40N2O7/c1-4-15-42-27-10-8-24(9-11-27)34-33(35(39)40)29(25-7-6-23-14-17-44-31(23)19-25)21-37(34)22-32(38)36-20-26-18-28(41-3)12-13-30(26)43-16-5-2/h6-14,17-19,29,33-34H,4-5,15-16,20-22H2,1-3H3,(H,36,38)(H,39,40)/t29-,33-,34+/m1/s1 | ACHXFUBXXTZHBY-SJZCYFJVSA-N | CCCOC1=CC=C(C=C1)[C@H]1[C@@H]([C@H](CN1CC(=O)NCC1=C(OCCC)C=CC(OC)=C1)C1=CC=C2C=COC2=C1)C(O)=O | C35H40N2O7 | null | null | (2R,3R,4S)-4-(1-benzofuran-6-yl)-1-({[(5-methoxy-2-propoxyphenyl)methyl]carbamoyl}methyl)-2-(4-propoxyphenyl)pyrrolidine-3-carboxylic acid | null | null | null |
InChI=1S/C9H13N.2C4H7N2O2.3C4H9.Co.Sn/c1-9(2,3)8-4-6-10-7-5-8;2*1-3(5-7)4(2)6-8;3*1-3-4-2;;/h4-7H,1-3H3;2*1-2H3,(H-,7,8);3*1,3-4H2,2H3;;/q;2*-1;;;;+2; | ACHYBJJXOAMZMI-UHFFFAOYSA-N | CCCC[Sn](CCCC)(CCCC)[Co++]12([N](O)=C(C)C(C)=[N]1[O-])([N](O)=C(C)C(C)=[N]2[O-])[N]1=CC=C(C=C1)C(C)(C)C |c:19,28,34,36,t:15,24,32,(,15.07,;1.33,15.84,;2.67,15.07,;4,15.84,;5.33,15.07,;6.66,15.84,;8,15.07,;9.33,15.84,;10.66,15.07,;5.33,16.61,;4,17.38,;2.67,16.61,;1.33,17.38,;5.33,10.52,;6.46,8.97,;5.99,7.5,;8.3,9.56,;9.... | C29H54CoN5O4Sn | null | null | null | null | null | null |
InChI=1S/C21H16ClF9N6O2/c1-9-13(17(22)35(2)32-9)18(38)36(11-6-7-11)8-10-4-3-5-12(14(10)39-21(29,30)31)37-33-15(19(23,24)25)16(34-37)20(26,27)28/h3-5,11H,6-8H2,1-2H3 | ACIFQBQSRKVMFG-UHFFFAOYSA-N | CN1N=C(C)C(C(=O)N(CC2=CC=CC(N3N=C(C(=N3)C(F)(F)F)C(F)(F)F)=C2OC(F)(F)F)C2CC2)=C1Cl | C21H16ClF9N6O2 | null | null | N-({3-[4,5-bis(trifluoromethyl)-2H-1,2,3-triazol-2-yl]-2-(trifluoromethoxy)phenyl}methyl)-5-chloro-N-cyclopropyl-1,3-dimethyl-1H-pyrazole-4-carboxamide | null | null | null |
InChI=1S/C22H28N4O4S/c1-29-19-8-17(9-19)24-22(27)30-18-5-3-13(7-18)20-10-21(26-25-20)23-16-4-2-14-11-31(28)12-15(14)6-16/h2,4,6,10,13,17-19H,3,5,7-9,11-12H2,1H3,(H,24,27)(H2,23,25,26)/t13-,17?,18+,19?,31?/m1/s1 | ACIIIWLQDJAJEI-GVXMXEHHSA-N | COC1CC(C1)NC(=O)O[C@H]1CC[C@H](C1)C1=NNC(NC2=CC=C3C[S](=O)CC3=C2)=C1 | C22H28N4O4S | COC1CC(C1)NC(=O)OC1CCC(C1)C1=NNC(NC2=CC=C3CS(=O)CC3=C2)=C1 | null | (1S,3R)-3-{5-[(2-oxo-1,3-dihydro-2λ⁴-benzothiophen-5-yl)amino]-1H-pyrazol-3-yl}cyclopentyl N-(3-methoxycyclobutyl)carbamate | null | null | null |
InChI=1S/C27H28FN5O5/c1-37-23-8-5-18(14-24(23)38-2)22(13-17-3-6-20(28)7-4-17)26(35)31-21-9-11-33(12-10-21)27-29-15-19(16-30-27)25(34)32-36/h3-8,13-16,21,36H,9-12H2,1-2H3,(H,31,35)(H,32,34) | ACILYFAFDDONEU-UHFFFAOYSA-N | COC1=C(C=C(C=C1)C(=CC2=CC=C(C=C2)F)C(=O)NC3CCN(CC3)C4=NC=C(C=N4)C(=O)NO)OC | C27H28FN5O5 | COC1=C(C=C(C=C1)C(=CC2=CC=C(C=C2)F)C(=O)NC3CCN(CC3)C4=NC=C(C=N4)C(=O)NO)OC | 2-[4-[[2-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)prop-2-enoyl]amino]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide | 2-{4-[2-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)prop-2-enamido]piperidin-1-yl}-N-hydroxypyrimidine-5-carboxamide | {"alternativeParents":["CHEMONTID:0002810","CHEMONTID:0002363","CHEMONTID:0004111","CHEMONTID:0001321","CHEMONTID:0000037","CHEMONTID:0004742","CHEMONTID:0000138","CHEMONTID:0003901","CHEMONTID:0000128","CHEMONTID:0001262","CHEMONTID:0001100","CHEMONTID:0000195","CHEMONTID:0001031","CHEMONTID:0004144","CHEMONTID:000037... | {"wo":1} | null |
InChI=1S/C16H12FNO2/c1-20-18-16(19)15-8-3-2-6-13(15)10-9-12-5-4-7-14(17)11-12/h2-8,11H,1H3,(H,18,19) | ACIMCOXGAZDKOY-UHFFFAOYSA-N | CONC(=O)C1=C(C=CC=C1)C#CC1=CC(F)=CC=C1 | C16H12FNO2 | null | null | 2-[2-(3-fluorophenyl)ethynyl]-N-methoxybenzamide | null | null | null |
InChI=1S/C4H4S.ClH2P/c1-2-4-5-3-1;1-2/h1-4H;2H2 | ACIMLBQIBNQEMD-UHFFFAOYSA-N | PCl.S1C=CC=C1 | C4H6ClPS | null | null | chlorophosphane; thiophene | null | null | null |
InChI=1S/C51H81N15O20/c1-9-24(6)41(66-48(82)32(17-38(74)75)64-43(77)26(8)58-45(79)29(11-14-36(70)71)63-49(83)39(53)22(2)3)50(84)59-25(7)42(76)55-19-35(69)61-31(16-27-18-54-21-57-27)44(78)56-20-34(68)60-28(10-13-33(52)67)46(80)62-30(12-15-37(72)73)47(81)65-40(23(4)5)51(85)86/h18,21-26,28-32,39-41H,9-17,19-20,53H2,1-8H3,... | ACINTFZFIZZJNO-AZNJXAHRSA-N | CC[C@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC1=CN=CN1)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(O)=O | C51H81N15O20 | null | null | (4S)-4-[(2S)-2-{2-[(2S)-2-{2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-methylbutanamido]-4-carboxybutanamido]propanamido]-3-carboxypropanamido]-3-methylpentanamido]propanamido]acetamido}-3-(1H-imidazol-5-yl)propanamido]acetamido}-4-carbamoylbutanamido]-4-{[(1S)-1-carboxy-2-methylpropyl]carbamoyl}butano... | null | null | null |
InChI=1S/C25H31N7O5S/c1-7-31-22(34)18(13-27-24(31)37-15-25(2,3)14-26)20-23(38(35,36)29(4)5)32-11-10-17(12-19(32)28-20)30(6)21(33)16-8-9-16/h10-13,16H,7-9,15H2,1-6H3 | ACIOFULSPZNMIH-UHFFFAOYSA-N | CCN1C(OCC(C)(C)C#N)=NC=C(C2=C(N3C=CC(=CC3=N2)N(C)C(=O)C2CC2)[S](=O)(=O)N(C)C)C1=O | C25H31N7O5S | null | null | N-{2-[2-(2-cyano-2,2-dimethylethoxy)-1-ethyl-6-oxo-1,6-dihydropyrimidin-5-yl]-3-(dimethylsulfamoyl)imidazo[1,2-a]pyridin-7-yl}-N-methylcyclopropanecarboxamide | null | null | null |
InChI=1S/C19H17N5O/c1-23(18-9-8-16(25-2)12-21-18)17-7-3-5-14-13-24(22-19(14)17)15-6-4-10-20-11-15/h3-13H,1-2H3 | ACIYKIMPTQWEPB-UHFFFAOYSA-N | COC1=CC=C(N=C1)N(C)C1=CC=CC2=CN(N=C12)C1=CN=CC=C1 | C19H17N5O | null | null | N-(5-methoxypyridin-2-yl)-N-methyl-2-(pyridin-3-yl)-2H-indazol-7-amine | null | null | null |
InChI=1S/C30H24N8O2/c31-17-22-14-20-8-3-4-9-21(20)15-25(22)38-30(35-29(36-38)24-10-5-6-12-32-24)26(39)16-27-33-18-23(19-34-27)37-13-7-1-2-11-28(37)40/h3-6,8-10,12,14-15,18-19H,1-2,7,11,13,16H2 | ACJCVJQBIRLDAI-UHFFFAOYSA-N | O=C(CC1=NC=C(C=N1)N1CCCCCC1=O)C1=NC(=NN1C1=CC2=C(C=CC=C2)C=C1C#N)C1=CC=CC=N1 | C30H24N8O2 | O=C(CC1=NC=C(C=N1)N1CCCCCC1=O)C1=NC(=NN1C1=CC2=C(C=CC=C2)C=C1C#N)C1=CC=CC=N1 | null | 3-(5-{2-[5-(2-oxoazepan-1-yl)pyrimidin-2-yl]acetyl}-3-(pyridin-2-yl)-1H-1,2,4-triazol-1-yl)naphthalene-2-carbonitrile | null | null | null |
InChI=1S/C23H22F2N6O2/c1-14-11-27-13-30(14)18-8-19(24)22(20(25)9-18)28-23(32)21-7-16(12-33-2)29-31(21)17-5-3-4-15(6-17)10-26/h3-9,11,13H,10,12,26H2,1-2H3,(H,28,32) | ACJDSLYKVWJNFF-UHFFFAOYSA-N | COCC1=NN(C(=C1)C(=O)NC1=C(F)C=C(C=C1F)N1C=NC=C1C)C1=CC(CN)=CC=C1 | C23H22F2N6O2 | null | null | 1-[3-(aminomethyl)phenyl]-N-[2,6-difluoro-4-(5-methyl-1H-imidazol-1-yl)phenyl]-3-(methoxymethyl)-1H-pyrazole-5-carboxamide | null | null | null |
InChI=1S/C19H17F3N2O4/c1-10-8-23-17(24-9-10)27-14-3-2-13(20)15-12(14)7-18(26,28-16(15)25)5-4-11-6-19(11,21)22/h2-3,8-9,11,26H,4-7H2,1H3 | ACJGBFQLGPFMIT-UHFFFAOYSA-N | CC1=CN=C(OC2=C3CC(O)(CCC4CC4(F)F)OC(=O)C3=C(F)C=C2)N=C1 | C19H17F3N2O4 | null | null | 3-[2-(2,2-difluorocyclopropyl)ethyl]-8-fluoro-3-hydroxy-5-[(5-methylpyrimidin-2-yl)oxy]-3,4-dihydro-1H-2-benzopyran-1-one | null | null | null |
InChI=1S/C24H26N4O5/c1-17-4-5-19(14-18(17)16-26-24(29)31-3)28-10-8-22(27-28)21-7-6-20(32-11-9-25)15-23(21)33-13-12-30-2/h4-8,10,14-15H,11-13,16H2,1-3H3,(H,26,29) | ACJKCMZHUSOUOG-UHFFFAOYSA-N | COCCOC1=C(C=CC(OCC#N)=C1)C1=NN(C=C1)C1=CC(CNC(=O)OC)=C(C)C=C1 | C24H26N4O5 | null | null | methyl N-[(5-{3-[4-(cyanomethoxy)-2-(2-methoxyethoxy)phenyl]-1H-pyrazol-1-yl}-2-methylphenyl)methyl]carbamate | null | null | null |
InChI=1S/C19H27NO/c1-14(2)20(15(3)4)19(21)13-17-11-7-8-12-18(17)16-9-5-6-10-16/h7-9,11-12,14-15H,5-6,10,13H2,1-4H3 | ACJKPYSKQSYAGC-UHFFFAOYSA-N | CC(C)N(C(C)C)C(=O)CC1=C(C=CC=C1)C1=CCCC1 | C19H27NO | null | null | 2-[2-(cyclopent-1-en-1-yl)phenyl]-N,N-bis(propan-2-yl)acetamide | null | null | null |
InChI=1S/C13H24O3/c1-16-13(15)11-9-7-5-3-2-4-6-8-10-12-14/h8,10,14H,2-7,9,11-12H2,1H3/b10-8+ | ACJLXGJKPSSTMV-CSKARUKUSA-N | COC(=O)CCCCCCCC/C=C/CO | C13H24O3 | COC(=O)CCCCCCCCC=CCO | methyl (E)-12-hydroxydodec-10-enoate | methyl (10E)-12-hydroxydodec-10-enoate | null | null | null |
InChI=1S/C27H27F3N4O4S/c1-33(2)39(37,38)23-6-3-5-19(17-23)18-8-14-22(15-9-18)34-16-4-7-24(25(34)35)32-26(36)31-21-12-10-20(11-13-21)27(28,29)30/h3,5-6,8-15,17,24H,4,7,16H2,1-2H3,(H2,31,32,36)/t24-/m1/s1 | ACJNXJUIVLAXQR-XMMPIXPASA-N | CN(C)S(=O)(=O)C1=CC=CC(=C1)C2=CC=C(C=C2)N3CCC[C@H](C3=O)NC(=O)NC4=CC=C(C=C4)C(F)(F)F | C27H27F3N4O4S | CN(C)S(=O)(=O)C1=CC=CC(=C1)C2=CC=C(C=C2)N3CCCC(C3=O)NC(=O)NC4=CC=C(C=C4)C(F)(F)F | 1-[(3R)-1-[4-[3-(dimethylsulfamoyl)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea | 3-[(3R)-1-[3'-(dimethylsulfamoyl)-[1,1'-biphenyl]-4-yl]-2-oxopiperidin-3-yl]-1-[4-(trifluoromethyl)phenyl]urea | null | null | null |
InChI=1S/C28H29N9OS2/c1-2-23-34-24(17-6-5-7-18(14-17)27-35-36-28(29)40-27)25(39-23)26(38)33-20-10-11-21(32-15-20)37-13-12-30-22(37)16-31-19-8-3-4-9-19/h5-7,10-15,19,31H,2-4,8-9,16H2,1H3,(H2,29,36)(H,33,38) | ACJUGNIGNCQJLV-UHFFFAOYSA-N | CCC1=NC(=C(S1)C(=O)NC1=CN=C(C=C1)N1C=CN=C1CNC1CCCC1)C1=CC(=CC=C1)C1=NN=C(N)S1 | C28H29N9OS2 | null | null | 4-[3-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]-N-(6-{2-[(cyclopentylamino)methyl]-1H-imidazol-1-yl}pyridin-3-yl)-2-ethyl-1,3-thiazole-5-carboxamide | null | null | null |
InChI=1S/C18H13NS2/c19-12-9-10-16-14(11-12)13-5-1-2-6-15(13)20-17-7-3-4-8-18(17)21-16/h1-11H,19H2 | ACJVFYOIQJSACF-UHFFFAOYSA-N | C1=CC=C2C(=C1)C3=C(C=CC(=C3)N)SC4=CC=CC=C4S2 | C18H13NS2 | C1=CC=C2C(=C1)C3=C(C=CC(=C3)N)SC4=CC=CC=C4S2 | 8,15-dithiatetracyclo[14.4.0.02,7.09,14]icosa-1(20),2(7),3,5,9,11,13,16,18-nonaen-4-amine | 8,15-dithiatetracyclo[14.4.0.0²,⁷.0⁹,¹⁴]icosa-1(20),2,4,6,9,11,13,16,18-nonaen-4-amine | null | null | null |
InChI=1S/C17H26O5/c1-3-4-10-19-14-22-17(13-21-15(2)18)12-20-11-16-8-6-5-7-9-16/h5-9,17H,3-4,10-14H2,1-2H3 | ACJVQVSFGZVMNQ-UHFFFAOYSA-N | CCCCOCOC(COCC1=CC=CC=C1)COC(C)=O | C17H26O5 | null | null | 3-(benzyloxy)-2-(butoxymethoxy)propyl acetate | null | null | null |
InChI=1S/C31H56N6O5/c1-18(2)23(32-10)27(39)33-24(19(3)4)29(41)35(11)25(20(5)6)30(42)37-17-13-15-22(37)28(40)36-16-12-14-21(36)26(38)34-31(7,8)9/h18-25,32H,12-17H2,1-11H3,(H,33,39)(H,34,38)/t21-,22-,23-,24-,25-/m0/s1 | ACJXCTCRMUKDNN-KEOOTSPTSA-N | CN[C@@H](C(C)C)C(O)=N[C@@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(O)=NC(C)(C)C | C31H56N6O5 | CC(C)C(C(=O)NC(C(C)C)C(=O)N(C)C(C(C)C)C(=O)N1CCCC1C(=O)N2CCCC2C(=O)NC(C)(C)C)NC | (2S)-N-tert-butyl-1-[(2S)-1-[(2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide | null | null | {"us":1} | null |
InChI=1S/C18H13ClF3N3O4/c19-18-14(7-24-8-15(18)20)13(6-23)12(5-17(26)29-9-16(21)22)10-1-3-11(4-2-10)25(27)28/h1-4,7-8,12-13,16H,5,9H2/t12-,13-/m1/s1 | ACKGGXHTJXVQSE-CHWSQXEVSA-N | FC(F)COC(=O)C[C@@H]([C@@H](C#N)C1=CN=CC(F)=C1Cl)C1=CC=C(C=C1)[N](=O)=O | C18H13ClF3N3O4 | null | null | 2,2-difluoroethyl (3S,4R)-4-(4-chloro-5-fluoropyridin-3-yl)-4-cyano-3-(4-nitrophenyl)butanoate | null | null | null |
InChI=1S/C20H17F3N6O4S2/c1-28-9-15(25-10-28)11-3-6-16-26-17(19(34(2)31)29(16)8-11)27-18(30)13-7-12(4-5-14(13)24)35(32,33)20(21,22)23/h3-10H,24H2,1-2H3,(H,27,30) | ACKGPAZIOGGSMY-UHFFFAOYSA-N | CN1C=NC(=C1)C1=CN2C(C=C1)=NC(NC(=O)C1=CC(=CC=C1N)[S](=O)(=O)C(F)(F)F)=C2[S](C)=O | C20H17F3N6O4S2 | null | null | 2-amino-N-[3-methanesulfinyl-6-(1-methyl-1H-imidazol-4-yl)imidazo[1,2-a]pyridin-2-yl]-5-trifluoromethanesulfonylbenzamide | null | null | null |
InChI=1S/C25H21Cl2FN2O/c1-15-14-30(16(2)31)25(22-11-10-21(28)13-23(22)27)29-24(15)18-8-6-17(7-9-18)19-4-3-5-20(26)12-19/h3-13,15,24H,14H2,1-2H3 | ACKGTNSWWNAQEB-UHFFFAOYSA-N | CC1CN(C(C)=O)C(=NC1C1=CC=C(C=C1)C1=CC(Cl)=CC=C1)C1=C(Cl)C=C(F)C=C1 | C25H21Cl2FN2O | null | null | 1-[2-(2-chloro-4-fluorophenyl)-4-{3'-chloro-[1,1'-biphenyl]-4-yl}-5-methyl-1,4,5,6-tetrahydropyrimidin-1-yl]ethan-1-one | null | null | null |
InChI=1S/C20H15F7IN3O3S/c1-3-10-8-29-9-11(4-2)15(10)31-17(32)34-16(30-31)12-5-13(28)7-14(6-12)35(33)20(26,27)18(21,22)19(23,24)25/h5-9H,3-4H2,1-2H3 | ACKIONJOVADDBN-UHFFFAOYSA-N | CCC1=CN=CC(CC)=C1N1N=C(OC1=O)C1=CC(=CC(I)=C1)[S](=O)C(F)(F)C(F)(F)C(F)(F)F | C20H15F7IN3O3S | null | null | 3-(3,5-diethylpyridin-4-yl)-5-[3-(1,1,2,2,3,3,3-heptafluoropropanesulfinyl)-5-iodophenyl]-2,3-dihydro-1,3,4-oxadiazol-2-one | null | null | null |
InChI=1S/C17H10BrCl3F2N2O2/c18-12-4-8(7-25-16(12)21)11(6-24)10(5-14(26)27-17(22)23)9-2-1-3-13(19)15(9)20/h1-4,7,10-11,17H,5H2/t10-,11-/m1/s1 | ACKJILGYDMCWRJ-DUJBIPCPSA-N | FC(F)OC(=O)C[C@@H]([C@H](C#N)C1=CN=C(Cl)C(Br)=C1)C1=C(Cl)C(Cl)=CC=C1 | C17H10BrCl3F2N2O2 | null | null | difluoromethyl (3S,4S)-4-(5-bromo-6-chloropyridin-3-yl)-4-cyano-3-(2,3-dichlorophenyl)butanoate | null | null | null |
InChI=1S/C35H35ClF2N4O4/c36-31-24(37)15-27-22(16-35(46-27,28-7-4-14-40-28)20-5-2-1-3-6-20)29(31)30-23(33(44)42-21-10-8-19(17-39)9-11-21)18-41-34(32(30)38)45-26-13-12-25(26)43/h1-3,5-6,15,18-19,21,25-26,28,40,43H,4,7-14,16H2,(H,42,44) | ACKJORONGBUMPQ-UHFFFAOYSA-N | OC1CCC1OC1=NC=C(C(=O)NC2CCC(CC2)C#N)C(=C1F)C1=C2CC(OC2=CC(F)=C1Cl)(C1CCCN1)C1=CC=CC=C1 | C35H35ClF2N4O4 | OC1CCC1OC1=NC=C(C(=O)NC2CCC(CC2)C#N)C(=C1F)C1=C2CC(OC2=CC(F)=C1Cl)(C1CCCN1)C1=CC=CC=C1 | null | 4-[5-chloro-6-fluoro-2-phenyl-2-(pyrrolidin-2-yl)-2,3-dihydro-1-benzofuran-4-yl]-N-(4-cyanocyclohexyl)-5-fluoro-6-(2-hydroxycyclobutoxy)pyridine-3-carboxamide | null | null | null |
InChI=1S/C25H21Cl2F6N5O6/c1-11(39)16-17(19-34-22(44-37-19)25(31,32)33)36-38(18-14(26)8-13(9-15(18)27)24(28,29)30)20(16)35-23(41)43-10-42-21(40)12-6-4-2-3-5-7-12/h8-9,12H,2-7,10H2,1H3,(H,35,41) | ACKMFIAZXJJLQW-UHFFFAOYSA-N | CC(=O)C1=C(NC(=O)OCOC(=O)C2CCCCCC2)N(N=C1C1=NOC(=N1)C(F)(F)F)C1=C(Cl)C=C(C=C1Cl)C(F)(F)F | C25H21Cl2F6N5O6 | null | null | [({4-acetyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-pyrazol-5-yl}carbamoyl)oxy]methyl cycloheptanecarboxylate | null | null | null |
InChI=1S/C18H18N4S/c1-5-15-7-6-8-16(23-18-19-9-12(2)10-20-18)17(15)22-11-13(3)14(4)21-22/h5-11H,1H2,2-4H3 | ACKMVQMFRBGCEE-UHFFFAOYSA-N | CC1=CN(N=C1C)C1=C(SC2=NC=C(C)C=N2)C=CC=C1C=C | C18H18N4S | CC1=CN(N=C1C)C1=C(SC2=NC=C(C)C=N2)C=CC=C1C=C | null | 2-{[2-(3,4-dimethyl-1H-pyrazol-1-yl)-3-ethenylphenyl]sulfanyl}-5-methylpyrimidine | null | null | null |
InChI=1S/C10H7N3O7/c14-9-6-2-1-3-7(12(16)17)8(6)10(15)11(9)4-5-20-13(18)19/h1-3H,4-5H2 | ACKPDEZCSWXISV-UHFFFAOYSA-N | O=C1N(CCO[N](=O)=O)C(=O)C2=C(C=CC=C12)[N](=O)=O | C10H7N3O7 | O=C1N(CCON(=O)=O)C(=O)C2=C(C=CC=C12)N(=O)=O | 2-(4-nitro-1,3-dioxoisoindol-2-yl)ethyl nitrate | 2-(4-nitro-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)ethyl nitrate | {"alternativeParents":["CHEMONTID:0000127","CHEMONTID:0004612","CHEMONTID:0001658","CHEMONTID:0002448","CHEMONTID:0004091","CHEMONTID:0000488","CHEMONTID:0003633","CHEMONTID:0001508","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0003865","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:000360... | {"ep":1} | null |
InChI=1S/C21H24N2O2/c1-21-10-11-23(14-15-6-4-3-5-7-15)19(21)12-16-8-9-17(13-18(16)21)25-20(24)22-2/h3-9,13,19H,10-12,14H2,1-2H3,(H,22,24)/t19-,21+/m0/s1 | ACKPRWDXEAFCQD-LMPOMZQGSA-N | [H][C@]12CC3=CC=C(OC(=O)NC)C=C3[C@@]1(C)CCN2CC1=CC=CC=C1 | C21H24N2O2 | null | null | (3aR,8aS)-1-benzyl-3a-methyl-1H,2H,3H,3aH,8H,8aH-indeno[2,1-b]pyrrol-5-yl N-methylcarbamate | null | null | null |
InChI=1S/C38H59N3O2.ClH/c1-13-41(12,14-2)25-28-21-29(36(3,4)5)19-26(34(28)42)23-39-32-17-15-16-18-33(32)40-24-27-20-30(37(6,7)8)22-31(35(27)43)38(9,10)11;/h19-24,32-33H,13-18,25H2,1-12H3,(H-,39,40,42,43);1H/t32-,33-;/m0./s1 | ACKVTSCNGZBOST-MLGYITDRSA-N | [Cl-].CC[N+](C)(CC)CC1=C(O)C(\C=N\[C@H]2CCCC[C@@H]2\N=C\C2=C(O)C(=CC(=C2)C(C)(C)C)C(C)(C)C)=CC(=C1)C(C)(C)C | C38H60ClN3O2 | null | null | ({5-tert-butyl-3-[(1E)-{[(1S,2S)-2-[(E)-[(3,5-di-tert-butyl-2-hydroxyphenyl)methylidene]amino]cyclohexyl]imino}methyl]-2-hydroxyphenyl}methyl)diethylmethylazanium chloride | null | null | null |
InChI=1S/C23H26N6O4S/c1-26-20-14-28(34(31,32)22-25-18-4-2-3-5-19(18)33-22)15-21(30)29(20)16-23(26)8-12-27(13-9-23)17-6-10-24-11-7-17/h2-7,10-11,20H,8-9,12-16H2,1H3 | ACKVYDIORQVTNV-UHFFFAOYSA-N | CN1C2CN(CC(=O)N2CC11CCN(CC1)C1=CC=NC=C1)[S](=O)(=O)C1=NC2=CC=CC=C2O1 | C23H26N6O4S | null | null | 7-(1,3-benzoxazole-2-sulfonyl)-1-methyl-1'-(pyridin-4-yl)-hexahydro-1H-spiro[imidazo[1,2-a]pyrazine-2,4'-piperidin]-5-one | null | null | null |
InChI=1S/C20H16F3N5O5S2/c1-35(32,33)15-6-12(19(10-24)4-2-3-5-19)9-28(30)17(15)27-11-26-16-14(18(27)29)7-13(8-25-16)34(31)20(21,22)23/h6-9,11H,2-5H2,1H3 | ACKXTZMJLUPRJK-UHFFFAOYSA-N | C[S](=O)(=O)C1=CC(=C[N](=O)=C1N1C=NC2=NC=C(C=C2C1=O)[S](=O)C(F)(F)F)C1(CCCC1)C#N | C20H16F3N5O5S2 | null | null | 1-(5-methanesulfonyl-1-oxo-6-{4-oxo-6-trifluoromethanesulfinyl-3H,4H-pyrido[2,3-d]pyrimidin-3-yl}-1λ⁵-pyridin-3-yl)cyclopentane-1-carbonitrile | null | null | null |
InChI=1S/C13H21F2NO4/c1-5-19-10(17)13(9(14)15)6-7-16(8-13)11(18)20-12(2,3)4/h9H,5-8H2,1-4H3 | ACKXXUMXNFWSEU-UHFFFAOYSA-N | CCOC(=O)C1(CCN(C1)C(=O)OC(C)(C)C)C(F)F | C13H21F2NO4 | CCOC(=O)C1(CCN(C1)C(=O)OC(C)(C)C)C(F)F | 1-O-tert-butyl 3-O-ethyl 3-(difluoromethyl)pyrrolidine-1,3-dicarboxylate | 1-tert-butyl 3-ethyl 3-(difluoromethyl)pyrrolidine-1,3-dicarboxylate | {"intermediateNodes":[],"alternativeParents":["CHEMONTID:0001162","CHEMONTID:0002452","CHEMONTID:0001238","CHEMONTID:0001137","CHEMONTID:0004139","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:0001027"],"substituents":["Pyrrolidine carboxylic acid","Carbamic acid ester","Amin... | {"ep":1,"us":3} | null |
InChI=1S/C8H20N.Hg.3I/c1-5-9(6-2,7-3)8-4;;;;/h5-8H2,1-4H3;;;;/q+1;+2;3*-1 | ACKZAOAPMPPVSX-UHFFFAOYSA-N | [I-][Hg++]([I-])[I-].CC[N+](CC)(CC)CC | C8H20HgI3N | null | null | null | null | null | null |
InChI=1S/C16H17N5/c1-2-4-12(5-3-1)10-15-20-14-7-9-17-8-6-13(14)16-18-11-19-21(15)16/h1-5,11,17H,6-10H2 | ACLCPBWFKBZYJS-UHFFFAOYSA-N | C1CNCCC2=C1C3=NC=NN3C(=N2)CC4=CC=CC=C4 | C16H17N5 | C1CNCCC2=C1C3=NC=NN3C(=N2)CC4=CC=CC=C4 | 7-benzyl-3,5,6,8,12-pentazatricyclo[7.5.0.02,6]tetradeca-1(9),2,4,7-tetraene | 7-benzyl-3,5,6,8,12-pentaazatricyclo[7.5.0.0²,⁶]tetradeca-1(9),2,4,7-tetraene | {"alternativeParents":["CHEMONTID:0000069","CHEMONTID:0003899","CHEMONTID:0000075","CHEMONTID:0002279","CHEMONTID:0000099","CHEMONTID:0004144","CHEMONTID:0002228","CHEMONTID:0004139","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001443","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromat... | null | null |
InChI=1S/C21H18F3N3O4/c1-12-18(9-14(10-25-12)31-21(22,23)24)27-8-7-19(26-27)30-11-17-15(13-5-6-13)3-2-4-16(17)20(28)29/h2-4,7-10,13H,5-6,11H2,1H3,(H,28,29) | ACLJUDHNLKERID-UHFFFAOYSA-N | CC1=C(C=C(OC(F)(F)F)C=N1)N1C=CC(OCC2=C(C=CC=C2C(O)=O)C2CC2)=N1 | C21H18F3N3O4 | null | null | 3-cyclopropyl-2-[({1-[2-methyl-5-(trifluoromethoxy)pyridin-3-yl]-1H-pyrazol-3-yl}oxy)methyl]benzoic acid | null | null | null |
InChI=1S/C4H9NO.CH3O.4Cl.Sb/c1-4(6)5(2)3;1-2;;;;;/h1-3H3;1H3;;;;;/q;5*-1;+5 | ACLLZOQPEQCKMX-UHFFFAOYSA-N | C[O-][Sb+5]([Cl-])([Cl-])([Cl-])([Cl-])[O]=C(C)N(C)C | C5H12Cl4NO2Sb | null | null | null | null | null | null |
InChI=1S/C41H54FN3O9/c1-2-3-4-5-6-16-23-48-41-39(51-27-31-21-14-9-15-22-31)38(50-26-30-19-12-8-13-20-30)37(49-25-29-17-10-7-11-18-29)33(54-41)28-52-40-34(44-45-43)36(47)35(46)32(24-42)53-40/h7-15,17-22,32-41,46-47H,2-6,16,23-28H2,1H3/t32-,33-,34+,35-,36-,37-,38+,39+,40+,41+/m1/s1 | ACLQUAWSSBXXPA-SKFGSRDESA-N | CCCCCCCCO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CF)O)O)N=[N+]=[N-])OCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5 | C41H54FN3O9 | CCCCCCCCOC1C(C(C(C(O1)COC2C(C(C(C(O2)CF)O)O)N=[N+]=[N-])OCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5 | (2S,3S,4R,5S,6S)-5-azido-2-(fluoromethyl)-6-[[(2R,3R,4S,5S,6S)-6-octoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxane-3,4-diol | (2S,3S,4R,5S,6S)-5-azido-2-(fluoromethyl)-6-{[(2R,3R,4S,5S,6S)-3,4,5-tris(benzyloxy)-6-(octyloxy)oxan-2-yl]methoxy}oxane-3,4-diol | {"alternativeParents":["CHEMONTID:0002125","CHEMONTID:0002207","CHEMONTID:0001542","CHEMONTID:0002542","CHEMONTID:0002012","CHEMONTID:0001661","CHEMONTID:0002467","CHEMONTID:0000410","CHEMONTID:0002036","CHEMONTID:0004140","CHEMONTID:0001656","CHEMONTID:0001167","CHEMONTID:0004150","CHEMONTID:0003865","CHEMONTID:000361... | null | null |
InChI=1S/C21H16F3N7O2S/c1-4-13-6-5-7-15(31-20(32)29(2)27-28-31)14(13)12-33-19-8-9-30(26-19)16-11-25-18(21(22,23)24)10-17(16)34-3/h1,5-11H,12H2,2-3H3 | ACLRDLBXLJAMQB-UHFFFAOYSA-N | CSC1=CC(=NC=C1N1C=CC(OCC2=C(C=CC=C2C#C)N2N=NN(C)C2=O)=N1)C(F)(F)F | C21H16F3N7O2S | null | null | 1-{3-ethynyl-2-[({1-[4-(methylsulfanyl)-6-(trifluoromethyl)pyridin-3-yl]-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/C22H16F7N7O/c1-10-16(36-15(19(25)26)7-14(33-36)18(23)24)8-30-20(31-10)11-5-3-4-6-13(11)32-21(37)12-9-35(2)34-17(12)22(27,28)29/h3-9,18-19H,1-2H3,(H,32,37) | ACLRGSHQVVEJKA-UHFFFAOYSA-N | CN1C=C(C(=O)NC2=C(C=CC=C2)C2=NC=C(N3N=C(C=C3C(F)F)C(F)F)C(C)=N2)C(=N1)C(F)(F)F | C22H16F7N7O | null | null | N-(2-{5-[3,5-bis(difluoromethyl)-1H-pyrazol-1-yl]-4-methylpyrimidin-2-yl}phenyl)-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide | null | null | null |
InChI=1S/C15H26N6O2/c1-2-15(8-4-3-5-9-15)17-13(22)21-14(23)20(16)12(18-21)19-10-6-7-11-19/h2-11,16H2,1H3,(H,17,22) | ACLWTTMECKJSJQ-UHFFFAOYSA-N | CCC1(CCCCC1)NC(=O)N1N=C(N2CCCC2)N(N)C1=O | C15H26N6O2 | null | null | 4-amino-N-(1-ethylcyclohexyl)-5-oxo-3-(pyrrolidin-1-yl)-4,5-dihydro-1H-1,2,4-triazole-1-carboxamide | null | null | null |
InChI=1S/C20H11F6N7O3S2/c1-32-18(34)33(31-30-32)14-3-2-4-15(36-19(21,22)23)11(14)8-35-17-29-13(9-37-17)12-5-16(38-20(24,25)26)10(6-27)7-28-12/h2-5,7,9H,8H2,1H3 | ACLZSKCKFGIGTO-UHFFFAOYSA-N | CN1N=NN(C1=O)C1=C(COC2=NC(=CS2)C2=CC(SC(F)(F)F)=C(C=N2)C#N)C(OC(F)(F)F)=CC=C1 | C20H11F6N7O3S2 | null | null | 6-(2-{[2-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)-6-(trifluoromethoxy)phenyl]methoxy}-1,3-thiazol-4-yl)-4-[(trifluoromethyl)sulfanyl]pyridine-3-carbonitrile | null | null | null |
InChI=1S/C6H8N2O5.C4H8O2/c9-3-1-6(13,2-4(10)11)5(12)8-7-3;1-3-6-4(2)5/h13H,1-2H2,(H,7,9)(H,8,12)(H,10,11);3H2,1-2H3 | ACMADMSLLLIIBV-UHFFFAOYSA-N | CCOC(C)=O.OC(=O)CC1(O)CC(=O)NNC1=O | C10H16N2O7 | null | null | 2-(4-hydroxy-3,6-dioxo-1,2-diazinan-4-yl)acetic acid; ethyl acetate | null | null | null |
InChI=1S/C12H8Cl3F3N4/c1-5(12(16,17)18)4-6-9(11(15)22-21-10(6)14)7-2-3-8(13)20-19-7/h2-3,5H,4H2,1H3/t5-/m1/s1 | ACMFPRWBORYJCO-RXMQYKEDSA-N | C[C@H](CC1=C(Cl)N=NC(Cl)=C1C1=CC=C(Cl)N=N1)C(F)(F)F | C12H8Cl3F3N4 | CC(CC1=C(Cl)N=NC(Cl)=C1C1=CC=C(Cl)N=N1)C(F)(F)F | null | 3',6,6'-trichloro-5'-[(2R)-3,3,3-trifluoro-2-methylpropyl]-3,4'-bipyridazine | null | null | null |
InChI=1S/C58H35N3O/c1-3-15-37(16-4-1)55-59-56(38-17-5-2-6-18-38)61-57(60-55)39-29-27-36(28-30-39)40-31-32-54-52(33-40)58(50-25-13-14-26-53(50)62-54)49-24-12-11-23-45(49)48-34-46-43-21-9-7-19-41(43)42-20-8-10-22-44(42)47(46)35-51(48)58/h1-35H | ACMFVHCQERYASH-UHFFFAOYSA-N | O1C2=CC=CC=C2C2(C3=CC=CC=C3C3=CC4=C5C=CC=CC5=C5C=CC=CC5=C4C=C23)C2=CC(=CC=C12)C1=CC=C(C=C1)C1=NC(=NC(=N1)C1=CC=CC=C1)C1=CC=CC=C1 | C58H35N3O | null | null | 2,4-diphenyl-6-(4-{spiro[hexacyclo[12.11.0.0²,⁷.0⁸,¹³.0¹⁶,²⁴.0¹⁷,²²]pentacosane-23,9'-xanthene]-1,3,5,7,9,11,13,15,17,19,21,24-dodecaen-2'-yl}phenyl)-1,3,5-triazine | null | null | null |
InChI=1S/C20H12F8N2/c21-16-9-13(4-5-15(16)19(24,25)20(26,27)28)18(22,23)10-12-6-8-29-11-14(12)17-3-1-2-7-30-17/h1-9,11H,10H2 | ACMHCDFSMJTZLY-UHFFFAOYSA-N | FC1=C(C=CC(=C1)C(F)(F)CC1=CC=NC=C1C1=CC=CC=N1)C(F)(F)C(F)(F)F | C20H12F8N2 | null | null | 4'-{2,2-difluoro-2-[3-fluoro-4-(1,1,2,2,2-pentafluoroethyl)phenyl]ethyl}-2,3'-bipyridine | null | null | null |
InChI=1S/C25H23F3INO3/c1-11-8-12(2)17(14(29)9-11)18-21(31)19-20(22(18)32)24(4)13(10-23(19,3)33-24)15-6-5-7-16(30-15)25(26,27)28/h5-9,13,19-20,32H,10H2,1-4H3 | ACMMDQSDIWAQRC-UHFFFAOYSA-N | CC1=CC(C)=C(C2=C(O)C3C(C2=O)C2(C)CC(C4=CC=CC(=N4)C(F)(F)F)C3(C)O2)C(I)=C1 | C25H23F3INO3 | CC1=CC(C)=C(C2=C(O)C3C(C2=O)C2(C)CC(C4=CC=CC(=N4)C(F)(F)F)C3(C)O2)C(I)=C1 | null | 5-hydroxy-4-(2-iodo-4,6-dimethylphenyl)-1,7-dimethyl-8-[6-(trifluoromethyl)pyridin-2-yl]-10-oxatricyclo[5.2.1.0²,⁶]dec-4-en-3-one | null | null | null |
InChI=1S/C24H23Cl4N5O/c1-4-33-24(34)18(13-30-33)23(31-32(2)3)11-16(14-5-7-19(25)21(27)9-14)17(12-29)15-6-8-20(26)22(28)10-15/h5-10,13,16-17,34H,4,11H2,1-3H3 | ACMQVMVZLBHOGZ-UHFFFAOYSA-N | CCN1N=CC(C(CC(C(C#N)C2=CC(Cl)=C(Cl)C=C2)C2=CC(Cl)=C(Cl)C=C2)=NN(C)C)=C1O | C24H23Cl4N5O | CCN1N=CC(C(CC(C(C#N)C2=CC(Cl)=C(Cl)C=C2)C2=CC(Cl)=C(Cl)C=C2)=NN(C)C)=C1O | null | 2,3-bis(3,4-dichlorophenyl)-5-(2,2-dimethylhydrazin-1-ylidene)-5-(1-ethyl-5-hydroxy-1H-pyrazol-4-yl)pentanenitrile | null | null | null |
InChI=1S/C14H14O/c1-9-6-4-5-7-12-10(2)8-13(11(3)15)14(9)12/h4-8H,1-3H3 | ACMRMOYIMNVKEJ-UHFFFAOYSA-N | CC(=O)C1=CC(C)=C2C=CC=CC(C)=C12 | C14H14O | null | null | 1-(3,8-dimethylazulen-1-yl)ethan-1-one | null | null | null |
InChI=1S/C21H27NO7/c1-12-15(19(24)26-5)22(20(25)27-11-13-9-7-6-8-10-13)16-14(17(16)28-12)18(23)29-21(2,3)4/h6-10,12,14-17H,11H2,1-5H3/t12-,14+,15+,16+,17-/m1/s1 | ACMSPFIBJMZZGA-YYESSZKYSA-N | C[C@@H]1[C@H](N([C@H]2[C@@H]([C@H]2O1)C(=O)OC(C)(C)C)C(=O)OCC3=CC=CC=C3)C(=O)OC | C21H27NO7 | CC1C(N(C2C(C2O1)C(=O)OC(C)(C)C)C(=O)OCC3=CC=CC=C3)C(=O)OC | 5-O-benzyl 7-O-tert-butyl 4-O-methyl (1R,3R,4S,6S,7S)-3-methyl-2-oxa-5-azabicyclo[4.1.0]heptane-4,5,7-tricarboxylate | 5-benzyl 7-tert-butyl 4-methyl (1R,3R,4S,6S,7S)-3-methyl-2-oxa-5-azabicyclo[4.1.0]heptane-4,5,7-tricarboxylate | null | {"ep":1,"us":1,"wo":1} | null |
InChI=1S/C20H17N7O4S/c1-26-20(28)27(25-24-26)17-5-4-6-18(30-3)14(17)10-31-19-23-16(11-32-19)15-8-13(29-2)7-12(9-21)22-15/h4-8,11H,10H2,1-3H3 | ACMXHGREFQACMG-UHFFFAOYSA-N | COC1=CC(=NC(=C1)C1=CSC(OCC2=C(C=CC=C2OC)N2N=NN(C)C2=O)=N1)C#N | C20H17N7O4S | null | null | 4-methoxy-6-(2-{[2-methoxy-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy}-1,3-thiazol-4-yl)pyridine-2-carbonitrile | null | null | null |
InChI=1S/C52H32N4/c1-3-14-33(15-4-1)36-19-13-20-37(32-36)55-46-24-11-9-22-39(46)41-27-30-44-43(50(41)55)29-28-42-40-23-10-12-25-47(40)56(51(42)44)52-48(35-17-5-2-6-18-35)53-45-31-26-34-16-7-8-21-38(34)49(45)54-52/h1-32H | ACNBYMXLXZFMKT-UHFFFAOYSA-N | C1=CC=C(C=C1)C1=CC=CC(=C1)N1C2=CC=CC=C2C2=CC=C3C4=C(C=CC3=C12)C1=CC=CC=C1N4C1=NC2=C3C=CC=CC3=CC=C2N=C1C1=CC=CC=C1 | C52H32N4 | null | null | 3-{[1,1'-biphenyl]-3-yl}-15-{3-phenylbenzo[f]quinoxalin-2-yl}-3,15-diazahexacyclo[11.11.0.0²,¹⁰.0⁴,⁹.0¹⁴,²².0¹⁶,²¹]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaene | null | null | null |
InChI=1S/C17H22FN3S/c1-12(2)21-16(14-6-4-7-14)19-20-17(21)22-10-9-13-5-3-8-15(18)11-13/h3,5,8,11-12,14H,4,6-7,9-10H2,1-2H3 | ACNCNTIPFDNKSM-UHFFFAOYSA-N | CC(C)N1C(SCCC2=CC(F)=CC=C2)=NN=C1C1CCC1 | C17H22FN3S | null | null | 3-cyclobutyl-5-{[2-(3-fluorophenyl)ethyl]sulfanyl}-4-(propan-2-yl)-4H-1,2,4-triazole | null | null | null |
InChI=1S/C18H32F3NO2/c1-6-22(7-2)11-15(18(19,20)21)17(23)24-16-10-13(5)8-9-14(16)12(3)4/h12-16H,6-11H2,1-5H3/t13-,14+,15+,16-/m0/s1 | ACNDBMUZDLNDAC-JJXSEGSLSA-N | CCN(CC)C[C@H](C(=O)O[C@H]1C[C@@H](C)CC[C@@H]1C(C)C)C(F)(F)F | C18H32F3NO2 | null | null | (1S,2R,5S)-5-methyl-2-(propan-2-yl)cyclohexyl (2R)-3-(diethylamino)-2-(trifluoromethyl)propanoate | null | null | null |
InChI=1S/C20H18F3N7O4/c1-11-4-5-13(21)17(30-20(31)28(2)26-27-30)12(11)10-33-16-8-9-29(25-16)14-6-7-15(32-3)24-18(14)34-19(22)23/h4-9,19H,10H2,1-3H3 | ACNDRKILNCZAPD-UHFFFAOYSA-N | COC1=NC(OC(F)F)=C(C=C1)N1C=CC(OCC2=C(N3N=NN(C)C3=O)C(F)=CC=C2C)=N1 | C20H18F3N7O4 | null | null | 1-{2-[({1-[2-(difluoromethoxy)-6-methoxypyridin-3-yl]-1H-pyrazol-3-yl}oxy)methyl]-6-fluoro-3-methylphenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C16H19PS2.5CO.W/c1-17(16(18-2)19-3,14-10-6-4-7-11-14)15-12-8-5-9-13-15;5*1-2;/h4-13H,1-3H3;;;;;; | ACNDSCCFCYMJNF-UHFFFAOYSA-N | CSC([S](C)[W](C#[O])(C#[O])(C#[O])(C#[O])C#[O])=[P](C)(C1=CC=CC=C1)C1=CC=CC=C1 |c:20,22,27,29,t:18,25,(3.25,4.75,;4.91,3.79,;6.14,4.5,;6.14,8.64,;7.37,9.35,;3.68,10.06,;2.26,7.6,;1.04,8.31,;5.1,12.51,;5.1,13.93,;1.23,11.47,;,10.77,;6.14,11.47,;7.56,11.47,;3.68,7.22,;2.46,6.51,;8.71,3.02,;8.71,4.44,;9.94,2.31,;9.94,.77,... | C21H19O5PS2W | null | null | 3,3,3,3-tetrakis(hydroxymethyl)-4-methyl-5-(methylsulfanyl)-6,6-diphenyl-1λ³-oxa-4λ⁴-thia-6λ⁵-phospha-3-tungstahept-5-en-1-yn-4-yl | null | null | null |
InChI=1S/C27H49N9O11/c1-4-13(2)21(30)26(45)34-16(9-18(29)39)25(44)35-17(12-37)23(42)32-10-19(40)31-11-20(41)33-15(7-5-6-8-28)24(43)36-22(14(3)38)27(46)47/h13-17,21-22,37-38H,4-12,28,30H2,1-3H3,(H2,29,39)(H,31,40)(H,32,42)(H,33,41)(H,34,45)(H,35,44)(H,36,43)(H,46,47)/t13-,14+,15-,16-,17-,21-,22-/m0/s1 | ACNKRSQIHUAGSQ-WNHSZGEQSA-N | [H]N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(O)=O | C27H49N9O11 | null | null | (2S,3R)-2-[(2S)-6-amino-2-(2-{2-[(2S)-2-[(2S)-2-[(2S,3S)-2-amino-3-methylpentanamido]-3-carbamoylpropanamido]-3-hydroxypropanamido]acetamido}acetamido)hexanamido]-3-hydroxybutanoic acid | null | null | null |
InChI=1S/C46H72N7O22P3S/c1-44(2,15-10-6-5-9-13-28-27(22-29(54)34(57)33(28)56)12-8-7-11-16-46(17-18-46)42(61)62)43(63)79-21-20-48-31(55)14-19-49-40(60)37(59)45(3,4)24-72-78(69,70)75-77(67,68)71-23-30-36(74-76(64,65)66)35(58)41(73-30)53-26-52-32-38(47)50-25-51-39(32)53/h22,25-26,30,35-37,41,54,56-59H,5-21,23-24H2,1-4H3,(... | ACNQEZKPRGAUFT-CPAHZWKYSA-N | CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)N1C=NC2=C(N)N=CN=C12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(C)(C)CCCCCCC1=C(CCCCCC2(CC2)C(O)=O)C=C(O)C(O)=C1O | C46H72N7O22P3S | null | null | 1-[5-(2-{8-[(2-{3-[(2R)-3-[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido]propanamido}ethyl)sulfanyl]-7,7-dimethyl-8-oxooctyl}-3,4,5-trihydroxyphenyl)pentyl]cyclopropane-1-carboxylic acid | null | null | null |
InChI=1S/C43H80N14O13/c1-22(2)19-29(55-39(66)30(20-23(3)4)54-36(63)26(11-6-8-16-44)51-35(62)25(46)14-15-33(60)61)38(65)52-27(13-10-18-50-43(48)49)37(64)57-34(24(5)58)41(68)56-31(21-32(47)59)40(67)53-28(42(69)70)12-7-9-17-45/h22-31,34,58H,6-21,44-46H2,1-5H3,(H2,47,59)(H,51,62)(H,52,65)(H,53,67)(H,54,63)(H,55,66)(H,56,68... | ACNRBQRNTZJDMA-WQUWUMCESA-N | CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(O)=O | C43H80N14O13 | null | null | (2S)-6-amino-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-amino-4-carboxybutanamido]hexanamido]-4-methylpentanamido]-4-methylpentanamido]-5-carbamimidamidopentanamido]-3-hydroxybutanamido]-3-carbamoylpropanamido]hexanoic acid | null | null | null |
InChI=1S/C33H39N7O4/c34-32(37-15-9-23-7-13-35-14-8-23)27-5-3-26(4-6-27)29-20-28(44-39-29)18-24-10-16-40(17-11-24)22-30(33(42)43)38-31(41)19-25-2-1-12-36-21-25/h1-8,12-14,21,24,28,30H,9-11,15-20,22H2,(H2,34,37)(H,38,41)(H,42,43) | ACNYLNYGPNSYJM-UHFFFAOYSA-N | OC(=O)C(CN1CCC(CC2CC(=NO2)C2=CC=C(C=C2)C(=N)NCCC2=CC=NC=C2)CC1)NC(=O)CC1=CN=CC=C1 | C33H39N7O4 | OC(=O)C(CN1CCC(CC2CC(=NO2)C2=CC=C(C=C2)C(=N)NCCC2=CC=NC=C2)CC1)NC(=O)CC1=CN=CC=C1 | null | 2-[2-(pyridin-3-yl)acetamido]-3-(4-{[3-(4-{N-[2-(pyridin-4-yl)ethyl]carbamimidoyl}phenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl}piperidin-1-yl)propanoic acid | null | null | null |
InChI=1S/C15H6ClF7N4O3S/c16-7-4-10(15(21,22)23)25-27-5-8(24-12(7)27)13(28)26-31(29,30)9-3-1-2-6(11(9)17)14(18,19)20/h1-5H,(H,26,28) | ACNYPTKDFWRZCL-UHFFFAOYSA-N | FC1=C(C=CC=C1C(F)(F)F)[S](=O)(=O)NC(=O)C1=CN2N=C(C=C(Cl)C2=N1)C(F)(F)F | C15H6ClF7N4O3S | null | null | 8-chloro-N-[2-fluoro-3-(trifluoromethyl)benzenesulfonyl]-6-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carboxamide | null | null | null |
InChI=1S/C18H19ClF2N4O3/c1-9-2-13(16(26)24-22)14(3-9)23-17(27)18(8-19)7-15(25-28-18)10-4-11(20)6-12(21)5-10/h3-6,13-14H,2,7-8,22H2,1H3,(H,23,27)(H,24,26) | ACOAGZFHVKJLKV-UHFFFAOYSA-N | CC1=CC(NC(=O)C2(CCl)CC(=NO2)C2=CC(F)=CC(F)=C2)C(C1)C(=O)NN | C18H19ClF2N4O3 | null | null | 5-(chloromethyl)-3-(3,5-difluorophenyl)-N-[5-(hydrazinecarbonyl)-3-methylcyclopent-2-en-1-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide | null | null | null |
InChI=1S/C53H30N2O3/c1-2-13-31(14-3-1)43-30-44(55-52(54-43)32-25-26-36-35-17-7-11-23-45(35)56-48(36)29-32)38-19-12-24-46-50(38)57-47-28-27-42-49(51(47)58-46)37-18-6-10-22-41(37)53(42)39-20-8-4-15-33(39)34-16-5-9-21-40(34)53/h1-30H | ACOAUEVKGVZEDU-UHFFFAOYSA-N | O1C2=CC=CC=C2C2=CC=C(C=C12)C1=NC(=CC(=N1)C1=C2OC3=CC=C4C(C5=CC=CC=C5C44C5=CC=CC=C5C5=CC=CC=C45)=C3OC2=CC=C1)C1=CC=CC=C1 | C53H30N2O3 | null | null | 2-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-5-yl}-4-phenyl-6-{spiro[fluorene-9,8'-indeno[1,2-a]oxanthren]-4'-yl}pyrimidine | null | null | null |
InChI=1S/C20H17ClFN5O2/c21-13-1-4-19(23-10-13)29-18-8-12-7-17(18)26(11-12)20(28)15-9-14(22)2-3-16(15)27-24-5-6-25-27/h1-6,9-10,12,17-18H,7-8,11H2/t12-,17+,18-/m1/s1 | ACOGCBSETDFIIN-OCBCSQNSSA-N | [H][C@]12C[C@@H](OC3=CC=C(Cl)C=N3)[C@]([H])(C1)N(C2)C(=O)C1=C(C=CC(F)=C1)N1N=CC=N1 | C20H17ClFN5O2 | [H]C12CC(OC3=CC=C(Cl)C=N3)C([H])(C1)N(C2)C(=O)C1=C(C=CC(F)=C1)N1N=CC=N1 | [(1R,4S,5R)-5-(5-chloropyridin-2-yl)oxy-3-azabicyclo[2.2.1]heptan-3-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone | (1S,4R,6R)-6-[(5-chloropyridin-2-yl)oxy]-2-[5-fluoro-2-(2H-1,2,3-triazol-2-yl)benzoyl]-2-azabicyclo[2.2.1]heptane | null | {"us":1,"wo":1} | null |
InChI=1S/C14H22O4/c1-16-14(15)13-9-5-6-10(13)11(8-9)18-12-4-2-3-7-17-12/h9-13H,2-8H2,1H3/t9-,10+,11+,12?,13-/m0/s1 | ACOHFEBAYVCRJP-NMTWMMCCSA-N | [H][C@]12CC[C@]([H])([C@@H](C1)OC1CCCCO1)[C@H]2C(=O)OC | C14H22O4 | [H]C12CCC([H])(C(C1)OC1CCCCO1)C2C(=O)OC | null | methyl (1S,2R,4S,7S)-2-(oxan-2-yloxy)bicyclo[2.2.1]heptane-7-carboxylate | null | null | null |
InChI=1S/C41H38ClF4N7O5/c1-21-26(4-2-5-27(21)39-50-30-15-24(32(58-41(45)46)16-33(30)57-39)19-52-11-8-23(9-12-52)40(55)56)28-6-3-7-29(34(28)42)48-37-35-31(49-38(51-37)36(43)44)14-22(17-47-35)18-53-13-10-25(54)20-53/h2-7,14-17,23,25,36,41,54H,8-13,18-20H2,1H3,(H,55,56)(H,48,49,51)/t25-/m1/s1 | ACOJIMSQBNACLL-RUZDIDTESA-N | CC1=C(C=CC=C1C2=NC3=C(O2)C=C(C(=C3)CN4CCC(CC4)C(=O)O)OC(F)F)C5=C(C(=CC=C5)NC6=NC(=NC7=C6N=CC(=C7)CN8CC[C@H](C8)O)C(F)F)Cl | C41H38ClF4N7O5 | CC1=C(C=CC=C1C2=NC3=C(O2)C=C(C(=C3)CN4CCC(CC4)C(=O)O)OC(F)F)C5=C(C(=CC=C5)NC6=NC(=NC7=C6N=CC(=C7)CN8CCC(C8)O)C(F)F)Cl | 1-[[2-[3-[2-chloro-3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid | 1-{[2-(2'-chloro-3'-{[2-(difluoromethyl)-7-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}pyrido[3,2-d]pyrimidin-4-yl]amino}-2-methyl-[1,1'-biphenyl]-3-yl)-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl}piperidine-4-carboxylic acid | null | null | null |
InChI=1S/C34H47N11O11/c1-16(2)28(45-29(50)20(35)8-18-11-37-15-40-18)33(54)39-12-27(49)41-22(7-17-10-38-21-6-4-3-5-19(17)21)30(51)43-25(14-47)32(53)44-24(13-46)31(52)42-23(34(55)56)9-26(36)48/h3-6,10-11,15-16,20,22-25,28,38,46-47H,7-9,12-14,35H2,1-2H3,(H2,36,48)(H,37,40)(H,39,54)(H,41,49)(H,42,52)(H,43,51)(H,44,53)(H,45... | ACOLWUFEXNSMDI-YWSWAUPDSA-N | CC(C)[C@H](NC(=O)[C@@H](N)CC1=CN=CN1)C(=O)NCC(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(O)=O | C34H47N11O11 | null | null | (2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanamido]-3-methylbutanamido]acetamido}-3-(1H-indol-3-yl)propanamido]-3-hydroxypropanamido]-3-hydroxypropanamido]-3-carbamoylpropanoic acid | null | null | null |
InChI=1S/C12H13ClN2O4S/c13-10-5-11(15-6-9-2-1-3-19-9)8(7-16)4-12(10)20(14,17)18/h1-5,15-16H,6-7H2,(H2,14,17,18) | ACONHCRBRJAJCT-UHFFFAOYSA-N | N[S](=O)(=O)C1=CC(CO)=C(NCC2=CC=CO2)C=C1Cl | C12H13ClN2O4S | C1=COC(=C1)CNC2=CC(=C(C=C2CO)S(=O)(=O)N)Cl | 2-chloro-4-(furan-2-ylmethylamino)-5-(hydroxymethyl)benzenesulfonamide | 2-chloro-4-{[(furan-2-yl)methyl]amino}-5-(hydroxymethyl)benzene-1-sulfonamide | null | null | null |
InChI=1S/C22H23F4N5O4S/c1-29(2)36(33,34)20-18(16-7-6-15(11-27-16)35-12-22(25,26)21(23)24)28-17-10-14(8-9-31(17)20)30(3)19(32)13-4-5-13/h6-11,13,21H,4-5,12H2,1-3H3 | ACONRZMHNUVZMA-UHFFFAOYSA-N | CN(C)[S](=O)(=O)C1=C(N=C2C=C(C=CN12)N(C)C(=O)C1CC1)C1=CC=C(OCC(F)(F)C(F)F)C=N1 | C22H23F4N5O4S | null | null | N-[3-(dimethylsulfamoyl)-2-[5-(2,2,3,3-tetrafluoropropoxy)pyridin-2-yl]imidazo[1,2-a]pyridin-7-yl]-N-methylcyclopropanecarboxamide | null | null | null |
InChI=1S/C50H28O2S2/c1-3-14-35-33(12-1)45(30-25-23-29(24-26-30)31-16-9-20-42-49(31)54-44-22-8-6-18-39(44)51-42)34-13-2-4-15-36(34)46(35)38-17-10-19-40-47(38)48-41(52-40)28-27-37-32-11-5-7-21-43(32)53-50(37)48/h1-28H | ACOPKKXWRWZAJW-UHFFFAOYSA-N | O1C2=CC=CC(=C2C2=C1C=CC1=C2SC2=CC=CC=C12)C1=C2C=CC=CC2=C(C2=CC=C(C=C2)C2=C3SC4=CC=CC=C4OC3=CC=C2)C2=C1C=CC=C2 | C50H28O2S2 | O1C2=CC=CC(=C2C2=C1C=CC1=C2SC2=CC=CC=C12)C1=C2C=CC=CC2=C(C2=CC=C(C=C2)C2=C3SC4=CC=CC=C4OC3=CC=C2)C2=C1C=CC=C2 | null | 4-{10-[4-(phenoxathiin-1-yl)phenyl]anthracen-9-yl}-9-oxa-20-thiapentacyclo[11.7.0.0²,¹⁰.0³,⁸.0¹⁴,¹⁹]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene | null | null | null |
InChI=1S/C19H23BrN2.C4H4O4/c1-4-8-19-10-12(2)11-22(3)16(19)9-13-17-14(19)6-5-7-15(17)21-18(13)20;5-3(6)1-2-4(7)8/h5-7,10,16,21H,4,8-9,11H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t16-,19-;/m1./s1 | ACOPVTHZGARMAC-UIXXXISESA-N | OC(=O)\C=C/C(O)=O.[H][C@@]12CC3=C(Br)NC4=C3C(=CC=C4)[C@@]1(CCC)C=C(C)CN2C | C23H27BrN2O4 | null | null | (2R,7R)-10-bromo-4,6-dimethyl-2-propyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(15),3,9,12(16),13-pentaene; (2Z)-but-2-enedioic acid | null | null | null |
InChI=1S/C25H23BrN4O4/c1-15-6-5-11-29-22(15)30(14-16-7-10-20(26)27-13-16)25(33)21(24(29)32)18-9-8-17(12-19(18)34-4)23(31)28(2)3/h5-13H,14H2,1-4H3 | ACORFLYDVBFMLK-UHFFFAOYSA-N | COC1=C(C=CC(=C1)C(=O)N(C)C)[C-]1C(=O)N2C=CC=C(C)C2=[N+](CC2=CN=C(Br)C=C2)C1=O | C25H23BrN4O4 | null | null | 1-[(6-bromopyridin-3-yl)methyl]-3-[4-(dimethylcarbamoyl)-2-methoxyphenyl]-9-methyl-2,4-dioxo-2H,3H,4H-pyrido[1,2-a]pyrimidin-1-ium-3-ide | null | null | null |
InChI=1S/C24H20B.C10H13N/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-9(2)11-8-10-6-4-3-5-7-10/h1-20H;3-7H,8H2,1-2H3/q-1;/p+1 | ACOVGBFUKJCUHA-UHFFFAOYSA-O | [H+].CC(C)=NCC1=CC=CC=C1.C1=CC=[C-](C=C1)[B+3]([C-]1=CC=CC=C1)([C-]1=CC=CC=C1)[C-]1=CC=CC=C1 | C34H34BN | [B-](C1=CC=CC=C1)(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4.CC(=[NH+]CC1=CC=CC=C1)C | benzyl(propan-2-ylidene)azanium;tetraphenylboranuide | hydrogen 1-[tris(benzen-1-uid-1-yl)-λ¹-boranetriiumyl]benzen-1-uide benzyl(propan-2-ylidene)amine | {"alternativeParents":["CHEMONTID:0002375","CHEMONTID:0002393","CHEMONTID:0003633","CHEMONTID:0004557","CHEMONTID:0001370","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:0003609"],"directParent":"CHEMONTID:0002279","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","substituents":["Monocyclic benzene moiety","Sec... | null | null |
InChI=1S/C14H20O2/c1-3-16-14(15)11-7-8-12(2)13-9-5-4-6-10-13/h7,9H,3-6,10-11H2,1-2H3 | ACOYXTHTUJSYDO-UHFFFAOYSA-N | CCOC(=O)CC=C=C(C)C1=CCCCC1 | C14H20O2 | CCOC(=O)CC=C=C(C)C1=CCCCC1 | ethyl 5-(cyclohexen-1-yl)hexa-3,4-dienoate | ethyl 5-(cyclohex-1-en-1-yl)hexa-3,4-dienoate | {"alternativeParents":["CHEMONTID:0001238","CHEMONTID:0001137","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0000324","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic homomonocyclic compounds","subclass":"CHEMONTID:0000324","substituents":["Fa... | null | null |
InChI=1S/C12H17NO3/c1-10(2)13-16-9-11(14)8-15-12-6-4-3-5-7-12/h3-7,11,14H,8-9H2,1-2H3 | ACPATYIZAKDTKQ-UHFFFAOYSA-N | CC(C)=NOCC(O)COC1=CC=CC=C1 | C12H17NO3 | CC(=NOCC(COC1=CC=CC=C1)O)C | 1-phenoxy-3-(propan-2-ylideneamino)oxypropan-2-ol | 1-phenoxy-3-{[(propan-2-ylidene)amino]oxy}propan-2-ol | {"alternativeparents":["CHEMONTID:0004742","CHEMONTID:0000128","CHEMONTID:0001661","CHEMONTID:0001010","CHEMONTID:0004557","CHEMONTID:0004150"],"class":"CHEMONTID:0002341","directparent":"CHEMONTID:0002341","intermediatenodes":[],"kingdom":"CHEMONTID:0000000","molecularframework":"Aromatic homomonocyclic compounds","su... | {"ep":1} | null |
InChI=1S/C23H17BrF3N3O3S2/c1-2-35(32,33)21-15-9-13(24)4-8-18(15)34-20(21)19-22(31)30(14-5-6-14)17(11-29-19)16-7-3-12(10-28-16)23(25,26)27/h3-4,7-11,14H,2,5-6H2,1H3 | ACPBERDTEKHXHZ-UHFFFAOYSA-N | CC[S](=O)(=O)C1=C(SC2=CC=C(Br)C=C12)C1=NC=C(N(C2CC2)C1=O)C1=CC=C(C=N1)C(F)(F)F | C23H17BrF3N3O3S2 | null | null | 3-[5-bromo-3-(ethanesulfonyl)-1-benzothiophen-2-yl]-1-cyclopropyl-6-[5-(trifluoromethyl)pyridin-2-yl]-1,2-dihydropyrazin-2-one | null | null | null |
InChI=1S/C14H6ClF6N5O2/c15-10-6-24-26(25-10)8-2-1-3-9(28-14(19,20)21)11(8)27-12-22-4-7(5-23-12)13(16,17)18/h1-6H | ACPFQMBXAIVVFD-UHFFFAOYSA-N | FC(F)(F)OC1=CC=CC(N2N=CC(Cl)=N2)=C1OC1=NC=C(C=N1)C(F)(F)F | C14H6ClF6N5O2 | null | null | 2-[2-(4-chloro-2H-1,2,3-triazol-2-yl)-6-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyrimidine | null | null | null |
InChI=1S/C20H19BrF8N2OS/c1-11(15-13-7-5-4-6-12(13)14(10-30-15)19(24,25)26)18(21,16(32)31(2)3)33-9-8-17(22,23)20(27,28)29/h4-7,10-11H,8-9H2,1-3H3 | ACPHMBRRYWSZEP-UHFFFAOYSA-N | CC(C1=NC=C(C2=C1C=CC=C2)C(F)(F)F)C(Br)(SCCC(F)(F)C(F)(F)F)C(=O)N(C)C | C20H19BrF8N2OS | null | null | 2-bromo-N,N-dimethyl-2-[(3,3,4,4,4-pentafluorobutyl)sulfanyl]-3-[4-(trifluoromethyl)isoquinolin-1-yl]butanamide | null | null | null |
InChI=1S/C15H13BrN2O4S3/c1-18-14(19)13(10(7-17-18)22-25(3,20)21)12-9-5-4-8(16)6-11(9)24-15(12)23-2/h4-7H,1-3H3 | ACPJXPYHFAPAMS-UHFFFAOYSA-N | CSC1=C(C2=CC=C(Br)C=C2S1)C1=C(O[S](C)(=O)=O)C=NN(C)C1=O | C15H13BrN2O4S3 | null | null | 5-[6-bromo-2-(methylsulfanyl)-1-benzothiophen-3-yl]-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl methanesulfonate | null | null | null |
InChI=1S/C21H17N5O3S/c1-26-21-17(12-23-26)20(29-15-4-6-16(7-5-15)30(2,27)28)10-19(24-21)13-3-8-18-14(9-13)11-22-25-18/h3-12H,1-2H3,(H,22,25) | ACPLVXARGYFZLG-UHFFFAOYSA-N | CN1N=CC2=C(OC3=CC=C(C=C3)[S](C)(=O)=O)C=C(N=C12)C1=CC=C2NN=CC2=C1 | C21H17N5O3S | CN1N=CC2=C(OC3=CC=C(C=C3)S(C)(=O)=O)C=C(N=C12)C1=CC=C2NN=CC2=C1 | 6-(1H-indazol-5-yl)-1-methyl-4-(4-methylsulfonylphenoxy)pyrazolo[3,4-b]pyridine | 5-[4-(4-methanesulfonylphenoxy)-1-methyl-1H-pyrazolo[3,4-b]pyridin-6-yl]-1H-indazole | {"alternativeParents":["CHEMONTID:0000304","CHEMONTID:0000080","CHEMONTID:0004233","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0000089","CHEMONTID:0000505","CHEMONTID:0000087","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002463","... | {"ca":1,"cn":1,"ep":2,"jp":2,"us":1,"wo":2} | null |
InChI=1S/C23H17ClF6N4O4/c1-3-37-19-6-4-5-18(34-21(35)33(2)31-32-34)14(19)10-38-20-8-17(24)12(7-15(20)22(25,26)27)13-9-36-11-16(13)23(28,29)30/h4-9,11H,3,10H2,1-2H3 | ACPORDRYHOLKSY-UHFFFAOYSA-N | CCOC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(C=C(C2=COC=C2C(F)(F)F)C(Cl)=C1)C(F)(F)F | C23H17ClF6N4O4 | null | null | 1-(2-{[5-chloro-2-(trifluoromethyl)-4-[4-(trifluoromethyl)furan-3-yl]phenoxy]methyl}-3-ethoxyphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C18H16N4O/c1-12(14-11-19-15-7-3-2-6-13(14)15)10-18(23)22-17-9-5-4-8-16(17)20-21-22/h2-9,11-12,19H,10H2,1H3 | ACPPXTRKMQLHMI-UHFFFAOYSA-N | CC(CC(=O)N1C2=CC=CC=C2N=N1)C3=CNC4=CC=CC=C43 | C18H16N4O | CC(CC(=O)N1C2=CC=CC=C2N=N1)C3=CNC4=CC=CC=C43 | 1-(benzotriazol-1-yl)-3-(1H-indol-3-yl)butan-1-one | 1-(1H-1,2,3-benzotriazol-1-yl)-3-(1H-indol-3-yl)butan-1-one | {"alternativeParents":["CHEMONTID:0004196","CHEMONTID:0000315","CHEMONTID:0002257","CHEMONTID:0002448","CHEMONTID:0000099","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000183","intermediateNodes":[],"kingdom":"CHEMONT... | null | null |
InChI=1S/C27H24NOS2.ClHO4/c1-27(2)20-10-4-5-11-21(20)28(3)26(27)14-6-9-19-17-22(24-12-7-15-30-24)29-23(18-19)25-13-8-16-31-25;2-1(3,4)5/h4-18H,1-3H3;(H,2,3,4,5)/q+1;/p-1 | ACPVSAMDPJMPGY-UHFFFAOYSA-M | [O-][Cl](=O)(=O)=O.C[N+]1=C(C=CC=C2C=C(OC(=C2)C2=CC=CS2)C2=CC=CS2)C(C)(C)C2=CC=CC=C12 | C27H24ClNO5S2 | null | null | 2-{3-[2,6-bis(thiophen-2-yl)-4H-pyran-4-ylidene]prop-1-en-1-yl}-1,3,3-trimethyl-3H-indol-1-ium perchlorate | null | null | null |
InChI=1S/C16H17N5/c1-3-5-13-11(8-17)15(12-9-18-21-16(12)20-13)14-7-4-6-10(2)19-14/h4,6-7,9,15H,3,5H2,1-2H3,(H2,18,20,21) | ACPXUTFEEAMOQP-UHFFFAOYSA-N | CCCC1=C(C(C2=C(N1)NN=C2)C3=CC=CC(=N3)C)C#N | C16H17N5 | CCCC1=C(C(C2=C(N1)NN=C2)C3=CC=CC(=N3)C)C#N | 4-(6-methylpyridin-2-yl)-6-propyl-4,7-dihydro-1H-pyrazolo[3,4-b]pyridine-5-carbonitrile | 4-(6-methylpyridin-2-yl)-6-propyl-1H,2H,4H-pyrazolo[3,4-b]pyridine-5-carbonitrile | {"intermediateNodes":[],"alternativeParents":["CHEMONTID:0003886","CHEMONTID:0000088","CHEMONTID:0004144","CHEMONTID:0001164","CHEMONTID:0003633","CHEMONTID:0000362","CHEMONTID:0004139","CHEMONTID:0000007","CHEMONTID:0004150"],"substituents":["Methylpyridine","Imidolactam","Pyrazoline","Heteroaromatic compound","Carbox... | {"wo":2,"ep":1,"us":1} | null |
InChI=1S/C20H14N3O.2C19H15N2O.Ir/c1-2-22-13-23(17-10-4-3-9-16(17)22)18-11-5-7-14-15-8-6-12-21-20(15)24-19(14)18;2*1-12(2)13-8-10-20-17(11-13)16-6-3-5-14-15-7-4-9-21-19(15)22-18(14)16;/h3-10,12H,2H2,1H3;2*3-5,7-12H,1-2H3;/q-3;2*-1;+5/i1D3,2D2;;; | ACPXZUKTIONZQU-RMKRHIIGSA-N | C12=CC=CN=C1OC1=C3[C-]([Ir+5]45([C-]6=CC=C7C8=CC=CN=C8OC7=C6C6=CC(=CC=[N]46)C(C)C)([C-]4=CC=C6C7=CC=CN=C7OC6=C4C4=CC(=CC=[N]54)C(C)C)=[C--]4N3C3=CC=CC=C3N4C(C([2H])([2H])[2H])([2H])[2H])=CC=C21 | C58H44IrN7O3 | null | null | null | null | null | null |
InChI=1S/C22H12F5N5OS2/c1-34-21-19(29-16-6-2-11(9-31(16)21)13-4-3-12(23)8-15(13)24)32-10-28-18-14(20(32)33)5-7-17(30-18)35-22(25,26)27/h2-10H,1H3 | ACPYOVSFCLBMDG-UHFFFAOYSA-N | CSC1=C(N=C2C=CC(=CN12)C1=C(F)C=C(F)C=C1)N1C=NC2=NC(SC(F)(F)F)=CC=C2C1=O | C22H12F5N5OS2 | null | null | 3-[6-(2,4-difluorophenyl)-3-(methylsulfanyl)imidazo[1,2-a]pyridin-2-yl]-7-[(trifluoromethyl)sulfanyl]-3H,4H-pyrido[2,3-d]pyrimidin-4-one | null | null | null |
InChI=1S/C18H18ClFN2O2/c1-4-22-17(24)15(13(23)9-21-22)14-10-6-5-7-12(20)16(10)18(2,3)8-11(14)19/h5-7,9,23H,4,8H2,1-3H3 | ACQDGJXRZHYLJB-UHFFFAOYSA-N | CCN1N=CC(O)=C(C1=O)C1=C(Cl)CC(C)(C)C2=C(F)C=CC=C12 | C18H18ClFN2O2 | null | null | 4-(2-chloro-5-fluoro-4,4-dimethyl-3,4-dihydronaphthalen-1-yl)-2-ethyl-5-hydroxy-2,3-dihydropyridazin-3-one | null | null | null |
InChI=1S/C22H18ClN5O3S/c1-26-18-12-24-22(23)25-20(18)27(2)19(21(26)29)16-13-28(17-11-7-6-10-15(16)17)32(30,31)14-8-4-3-5-9-14/h3-13,19H,1-2H3 | ACQDRHCWRSCSMJ-UHFFFAOYSA-N | CN1C(C2=CN(C3=CC=CC=C23)[S](=O)(=O)C2=CC=CC=C2)C(=O)N(C)C2=CN=C(Cl)N=C12 | C22H18ClN5O3S | CN1C(C2=CN(C3=CC=CC=C23)S(=O)(=O)C2=CC=CC=C2)C(=O)N(C)C2=CN=C(Cl)N=C12 | null | 7-[1-(benzenesulfonyl)-1H-indol-3-yl]-2-chloro-5,8-dimethyl-5,6,7,8-tetrahydropteridin-6-one | null | null | null |
InChI=1S/C19H19N3S/c1-22(2)18-16(14-10-6-4-7-11-14)20-19(23-3)21-17(18)15-12-8-5-9-13-15/h4-13H,1-3H3 | ACQJESDMGZIETM-UHFFFAOYSA-N | CN(C)C1=C(N=C(N=C1C2=CC=CC=C2)SC)C3=CC=CC=C3 | C19H19N3S | CN(C)C1=C(N=C(N=C1C2=CC=CC=C2)SC)C3=CC=CC=C3 | N,N-dimethyl-2-methylsulfanyl-4,6-diphenylpyrimidin-5-amine | N,N-dimethyl-2-(methylsulfanyl)-4,6-diphenylpyrimidin-5-amine | null | null | null |
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