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/C11H16O8/c1-2-11(9(16)17,10(18)19)5-3-4-6(7(12)13)8(14)15/h6H,2-5H2,1H3,(H,12,13)(H,14,15)(H,16,17)(H,18,19) | ARFQIYOQIXFCJM-UHFFFAOYSA-N | CCC(CCCC(C(=O)O)C(=O)O)(C(=O)O)C(=O)O | C11H16O8 | CCC(CCCC(C(=O)O)C(=O)O)(C(=O)O)C(=O)O | heptane-1,1,5,5-tetracarboxylic acid | 1-ethylpentane-1,1,5,5-tetracarboxylic acid | null | {"jp":1} | null |
InChI=1S/C13H13NO2/c14-13(16)8-6-11-10-4-2-1-3-9(10)5-7-12(11)15/h1-5,7,15H,6,8H2,(H2,14,16) | ARFRNBQNIMKECT-UHFFFAOYSA-N | C1=CC=C2C(=C1)C=CC(=C2CCC(=O)N)O | C13H13NO2 | NC(=O)CCc1c(O)ccc2ccccc12 | 3-(2-hydroxynaphthalen-1-yl)propanamide | 3-(2-hydroxynaphthalen-1-yl)propanamide | {"alternativeParents":["CHEMONTID:0004646","CHEMONTID:0000331","CHEMONTID:0001662","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0002441","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homopolycyclic compounds","subclass":... | {"ep":1} | null |
InChI=1S/C14H21NO2Si/c1-5-13(15-10-11-17-14(15)16)9-7-6-8-12-18(2,3)4/h1,6-7,9-11H2,2-4H3 | ARFWISJUBLBFKQ-UHFFFAOYSA-N | C[Si](C)(C)C#CCCCC(=C=C)N1CCOC1=O | C14H21NO2Si | C[Si](C)(C)C#CCCCC(=C=C)N1CCOC1=O | 3-(8-trimethylsilylocta-1,2-dien-7-yn-3-yl)-1,3-oxazolidin-2-one | 3-[8-(trimethylsilyl)octa-1,2-dien-7-yn-3-yl]-1,3-oxazolidin-2-one | {"alternativeParents":["CHEMONTID:0001162","CHEMONTID:0003867","CHEMONTID:0004140","CHEMONTID:0003998","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0000196","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Alipha... | null | null |
InChI=1S/C16H14F4N6O5S/c1-30-10-5-24-26(6-10)9-2-11(32(21,28)29)14(22-4-9)25-8-23-12(3-13(25)27)31-7-16(19,20)15(17)18/h2-6,8,15H,7H2,1H3,(H2,21,28,29) | ARFXMMWLKPXZAG-UHFFFAOYSA-N | COC1=CN(N=C1)C1=CC(=C(N=C1)N1C=NC(OCC(F)(F)C(F)F)=CC1=O)[S](N)(=O)=O | C16H14F4N6O5S | null | null | 5-(4-methoxy-1H-pyrazol-1-yl)-2-[6-oxo-4-(2,2,3,3-tetrafluoropropoxy)-1,6-dihydropyrimidin-1-yl]pyridine-3-sulfonamide | null | null | null |
InChI=1S/C49H31N7/c1-30-15-22-45-40(25-30)41-26-31(2)16-23-46(41)55(45)42-24-21-34(27-36(42)29-51)48-52-47(33-19-17-32(18-20-33)37-10-4-3-9-35(37)28-50)53-49(54-48)56-43-13-7-5-11-38(43)39-12-6-8-14-44(39)56/h3-27H,1-2H3 | ARGHMAZPYSJWBI-UHFFFAOYSA-N | CC1=CC2=C(C=C1)N(C3=C2C=C(C=C3)C)C4=C(C=C(C=C4)C5=NC(=NC(=N5)C6=CC=C(C=C6)C7=CC=CC=C7C#N)N8C9=CC=CC=C9C1=CC=CC=C18)C#N | C49H31N7 | CC1=CC2=C(C=C1)N(C3=C2C=C(C=C3)C)C4=C(C=C(C=C4)C5=NC(=NC(=N5)C6=CC=C(C=C6)C7=CC=CC=C7C#N)N8C9=CC=CC=C9C1=CC=CC=C18)C#N | 5-[4-carbazol-9-yl-6-[4-(2-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]-2-(3,6-dimethylcarbazol-9-yl)benzonitrile | 4'-[4-(9H-carbazol-9-yl)-6-[3-cyano-4-(3,6-dimethyl-9H-carbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]-[1,1'-biphenyl]-2-carbonitrile | null | null | null |
InChI=1S/C26H45N3O3/c1-7-18-28(19-8-2)20-24(30)29(23-12-10-9-11-13-23)27-25(31)26(32,16-14-21(3)4)17-15-22(5)6/h9-13,21-22,32H,7-8,14-20H2,1-6H3,(H,27,31) | ARGINOJYZUMMEH-UHFFFAOYSA-N | CCCN(CCC)CC(=O)N(NC(=O)C(O)(CCC(C)C)CCC(C)C)C1=CC=CC=C1 | C26H45N3O3 | null | null | 2-(dipropylamino)-N'-[2-hydroxy-5-methyl-2-(3-methylbutyl)hexanoyl]-N-phenylacetohydrazide | null | null | null |
InChI=1S/C25H30FN5O6/c1-15(16-8-6-7-9-17(16)26)14-30-19-18(28(4)20(27-19)22(33)36-5)21(32)31(24(30)35)25(2,3)23(34)29-10-12-37-13-11-29/h6-9,15H,10-14H2,1-5H3 | ARGINXUDTJMISZ-UHFFFAOYSA-N | COC(=O)C1=NC2=C(N1C)C(=O)N(C(=O)N2CC(C)C1=C(F)C=CC=C1)C(C)(C)C(=O)N1CCOCC1 | C25H30FN5O6 | COC(=O)C1=NC2=C(N1C)C(=O)N(C(=O)N2CC(C)C1=C(F)C=CC=C1)C(C)(C)C(=O)N1CCOCC1 | null | methyl 3-[2-(2-fluorophenyl)propyl]-7-methyl-1-[2-methyl-1-(morpholin-4-yl)-1-oxopropan-2-yl]-2,6-dioxo-2,3,6,7-tetrahydro-1H-purine-8-carboxylate | null | null | null |
InChI=1S/C18H15F2N3O/c1-2-16(12-6-4-3-5-7-12)23-18(24)13(11-21)10-14-8-9-15(19)17(20)22-14/h3-10,16H,2H2,1H3,(H,23,24)/b13-10+ | ARGIOVGVZLFRIH-JLHYYAGUSA-N | CCC(NC(=O)C(=C\C1=CC=C(F)C(F)=N1)\C#N)C1=CC=CC=C1 | C18H15F2N3O | null | null | (2E)-2-cyano-3-(5,6-difluoropyridin-2-yl)-N-(1-phenylpropyl)prop-2-enamide | null | null | null |
InChI=1S/C18H12F7NO3S/c1-29-14(27)10-2-4-11(5-3-10)16(17(22,23)18(16,24)25)12-6-7-26-8-13(12)30(28)9-15(19,20)21/h2-8H,9H2,1H3 | ARGJEMJRCFQOFL-UHFFFAOYSA-N | COC(=O)C1=CC=C(C=C1)C1(C2=CC=NC=C2[S](=O)CC(F)(F)F)C(F)(F)C1(F)F | C18H12F7NO3S | null | null | methyl 4-{2,2,3,3-tetrafluoro-1-[3-(2,2,2-trifluoroethanesulfinyl)pyridin-4-yl]cyclopropyl}benzoate | null | null | null |
InChI=1S/C21H20ClF2N3O/c1-12-19(15-9-8-14(10-16(15)22)28-11-13-6-7-13)21(27(2)26-12)25-20-17(23)4-3-5-18(20)24/h3-5,8-10,13,25H,6-7,11H2,1-2H3 | ARGNOEBMHNJGTF-UHFFFAOYSA-N | CN1N=C(C)C(=C1NC1=C(F)C=CC=C1F)C1=C(Cl)C=C(OCC2CC2)C=C1 | C21H20ClF2N3O | null | null | 4-[2-chloro-4-(cyclopropylmethoxy)phenyl]-N-(2,6-difluorophenyl)-1,3-dimethyl-1H-pyrazol-5-amine | null | null | null |
InChI=1S/C13H9ClN2O/c14-10-4-2-1-3-9(10)13-15-11-6-5-8(17)7-12(11)16-13/h1-7,17H,(H,15,16) | ARGNXZRRGHTOSE-UHFFFAOYSA-N | C1=CC=C(C(=C1)C2=NC3=C(N2)C=C(C=C3)O)Cl | C13H9ClN2O | C1=CC=C(C(=C1)C2=NC3=C(N2)C=C(C=C3)O)Cl | 2-(2-chlorophenyl)-3H-benzimidazol-5-ol | 2-(2-chlorophenyl)-1H-1,3-benzodiazol-6-ol | {"alternativeParents":["CHEMONTID:0002327","CHEMONTID:0001099","CHEMONTID:0004646","CHEMONTID:0001030","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0001516","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000330","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul... | null | null |
InChI=1S/C24H26O5/c1-24(2,3)29-22(23(25)26)18-14-28-20-9-5-4-8-17(20)21(18)16-10-11-19-15(13-16)7-6-12-27-19/h4-5,8-11,13,22H,6-7,12,14H2,1-3H3,(H,25,26) | ARGPLFGJYPMVNV-UHFFFAOYSA-N | CC(C)(C)OC(C(O)=O)C1=C(C2=CC=C3OCCCC3=C2)C2=CC=CC=C2OC1 | C24H26O5 | CC(C)(C)OC(C1=C(C2=CC=CC=C2OC1)C3=CC4=C(C=C3)OCCC4)C(=O)O | 2-[4-(3,4-dihydro-2H-chromen-6-yl)-2H-chromen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid | 2-(tert-butoxy)-2-[4-(3,4-dihydro-2H-1-benzopyran-6-yl)-2H-chromen-3-yl]acetic acid | {"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000128","CHEMONTID:0002448","CHEMONTID:0004140","CHEMONTID:0001137","CHEMONTID:0001167","CHEMONTID:0001205","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"substituents":["1-benzopyran","Alkyl aryl ether","Benzenoid","Oxacycle","Monocarboxylic acid... | {"jp":1,"us":1} | null |
InChI=1S/C14H14F5N3O2/c1-2-4-8-7-9(11(23)21-6-3-5-20)12(24)22-10(8)13(15,16)14(17,18)19/h7H,2-4,6H2,1H3,(H,21,23)(H,22,24) | ARGVAODZJYWIJN-UHFFFAOYSA-N | CCCC1=C(NC(=O)C(=C1)C(=O)NCCC#N)C(F)(F)C(F)(F)F | C14H14F5N3O2 | null | null | N-(2-cyanoethyl)-2-oxo-6-(1,1,2,2,2-pentafluoroethyl)-5-propyl-1,2-dihydropyridine-3-carboxamide | null | null | null |
InChI=1S/C56H32N4S/c1-5-17-38-33(12-1)16-11-22-45(38)59-46-29-27-37(32-44(46)42-28-24-36-15-4-8-20-41(36)54(42)59)52-55-53(43-21-9-10-23-49(43)61-55)58-56(57-52)60-47-30-25-34-13-2-6-18-39(34)50(47)51-40-19-7-3-14-35(40)26-31-48(51)60/h1-32H | ARGVDCHNVXDBCT-UHFFFAOYSA-N | S1C2=CC=CC=C2C2=NC(=NC(=C12)C1=CC=C2N(C3=C4C=CC=CC4=CC=C3C2=C1)C1=CC=CC2=C1C=CC=C2)N1C2=C(C3=C1C=CC1=CC=CC=C31)C1=CC=CC=C1C=C2 | C56H32N4S | null | null | 12-{6-[11-(naphthalen-1-yl)-11H-benzo[a]carbazol-8-yl]-8-thia-3,5-diazatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-4-yl}-12-azapentacyclo[11.8.0.0²,¹¹.0³,⁸.0¹⁶,²¹]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene | null | null | null |
InChI=1S/C28H33Ge2Si2.2C18H15P.Pt.H/c1-31(2,29(25-17-9-5-10-18-25)26-19-11-6-12-20-26)32(3,4)30(27-21-13-7-14-22-27)28-23-15-8-16-24-28;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;;/h5-24,29H,1-4H3;2*1-15H;; | ARGVJTZYUHAHHN-UHFFFAOYSA-N | [H-][Pt+]([P](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)([P](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)[Ge](C1=CC=CC=C1)(C1=CC=CC=C1)[Si](C)(C)[Si](C)(C)[GeH](C1=CC=CC=C1)C1=CC=CC=C1 | C64H64Ge2P2PtSi2 | null | null | null | null | null | null |
InChI=1S/C27H17F3O2/c1-32-19-12-8-17(9-13-19)24-20(16-6-10-18(11-7-16)27(28,29)30)14-15-23-25(24)21-4-2-3-5-22(21)26(23)31/h2-15H,1H3 | ARGXFULCWOVNFH-UHFFFAOYSA-N | COC1=CC=C(C=C1)C1=C2C(=CC=C1C1=CC=C(C=C1)C(F)(F)F)C(=O)C1=CC=CC=C21 | C27H17F3O2 | null | null | 4-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]-9H-fluoren-9-one | null | null | null |
InChI=1S/C28H18N4/c1-3-7-19(8-4-1)24-16-13-22-17-23(18-29-27(22)30-24)26-15-12-21-11-14-25(31-28(21)32-26)20-9-5-2-6-10-20/h1-18H | ARHBQZWTLJTXAI-UHFFFAOYSA-N | C1=CC=C(C=C1)C2=NC3=C(C=C2)C=CC(=N3)C4=CN=C5C(=C4)C=CC(=N5)C6=CC=CC=C6 | C28H18N4 | C1=CC=C(C=C1)C2=NC3=C(C=C2)C=CC(=N3)C4=CN=C5C(=C4)C=CC(=N5)C6=CC=CC=C6 | 2-phenyl-6-(7-phenyl-1,8-naphthyridin-2-yl)-1,8-naphthyridine | 7,7'-diphenyl-2,3'-bi1,8-naphthyridine | null | null | null |
InChI=1S/C16H9BrF5N3O3/c17-11-7-26-15(25-11)28-12-9(13(18)19)2-1-3-10(12)27-14-23-5-8(6-24-14)4-16(20,21)22/h1-3,5-7,13H,4H2 | ARHDQHSLAJUNMW-UHFFFAOYSA-N | FC(F)C1=CC=CC(OC2=NC=C(CC(F)(F)F)C=N2)=C1OC1=NC(Br)=CO1 | C16H9BrF5N3O3 | FC(F)C1=CC=CC(OC2=NC=C(CC(F)(F)F)C=N2)=C1OC1=NC(Br)=CO1 | null | 2-{2-[(4-bromo-1,3-oxazol-2-yl)oxy]-3-(difluoromethyl)phenoxy}-5-(2,2,2-trifluoroethyl)pyrimidine | null | null | null |
InChI=1S/C24H21ClF2IN7O5/c1-11(2)30-23(38)18-19-12(9-34(33-19)10-17(36)39-3)7-14(28)20(18)31-22(37)15-8-16(40-24(26)27)32-35(15)21-13(25)5-4-6-29-21/h4-9,11,24H,10H2,1-3H3,(H,30,38)(H,31,37) | ARHGZIVWPVADPA-UHFFFAOYSA-N | COC(=O)CN1C=C2C=C(I)C(NC(=O)C3=CC(OC(F)F)=NN3C3=C(Cl)C=CC=N3)=C(C(=O)NC(C)C)C2=N1 | C24H21ClF2IN7O5 | null | null | methyl 2-{6-[1-(3-chloropyridin-2-yl)-3-(difluoromethoxy)-1H-pyrazole-5-amido]-5-iodo-7-[(propan-2-yl)carbamoyl]-2H-indazol-2-yl}acetate | null | null | null |
InChI=1S/C7H11NO7P2/c1-5-3-2-4-6(8-5)15-7(16(9,10)11)17(12,13)14/h2-4,7H,1H3,(H2,9,10,11)(H2,12,13,14) | ARHHWACWSFCGPG-UHFFFAOYSA-N | CC1=NC(OC([P](O)(O)=O)[P](O)(O)=O)=CC=C1 | C7H11NO7P2 | null | null | {[(6-methylpyridin-2-yl)oxy](phosphono)methyl}phosphonic acid | null | null | null |
InChI=1S/C39H48N2O6SSi/c1-26(2)49(27(3)4,28(5)6)47-37-25-40(48(43,44)33-19-15-29(7)16-20-33)24-36(30-13-11-10-12-14-30)41-34-22-18-32(45-8)23-31(34)17-21-35(41)38(37)39(42)46-9/h10-24,26-28,35H,25H2,1-9H3/b36-24-,38-37-/t35-/m0/s1 | ARHIKJWTORTLBN-OPUURXEFSA-N | [H][C@@]12C=CC3=CC(OC)=CC=C3N1\C(=C/N(C\C(O[Si](C(C)C)(C(C)C)C(C)C)=C2\C(=O)OC)[S](=O)(=O)C1=CC=C(C)C=C1)C1=CC=CC=C1 | C39H48N2O6SSi | [H]C12C=CC3=CC(OC)=CC=C3N1C(=CN(CC(O[Si](C(C)C)(C(C)C)C(C)C)=C2C(=O)OC)S(=O)(=O)C1=CC=C(C)C=C1)C1=CC=CC=C1 | null | methyl (6aS)-10-methoxy-3-(4-methylbenzenesulfonyl)-1-phenyl-5-{[tris(propan-2-yl)silyl]oxy}-3H,4H,6aH-[1,4]diazocino[1,8-a]quinoline-6-carboxylate | null | null | null |
InChI=1S/C17H18F6N4O2/c1-10-9-11(13(24)26-28-8-4-2-3-7-16(18,19)20)5-6-12(10)14-25-15(29-27-14)17(21,22)23/h5-6,9H,2-4,7-8H2,1H3,(H2,24,26) | ARHMEEHWWTYNOY-UHFFFAOYSA-N | CC1=C(C=CC(=C1)C(=N)NOCCCCCC(F)(F)F)C1=NOC(=N1)C(F)(F)F | C17H18F6N4O2 | null | null | 3-methyl-N-[(6,6,6-trifluorohexyl)oxy]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzene-1-carboximidamide | null | null | null |
InChI=1S/C26H32N2O3/c1-5-18-15-21(20-9-7-8-17(3)14-20)16-19(6-2)22(18)23-24(29)26(27-25(23)30)10-12-28(31-4)13-11-26/h7-9,14-16,29H,5-6,10-13H2,1-4H3,(H,27,30) | ARHOQQBVNXELKB-UHFFFAOYSA-N | CCC1=CC(=CC(CC)=C1C1=C(O)C2(CCN(CC2)OC)NC1=O)C1=CC(C)=CC=C1 | C26H32N2O3 | null | null | 3-{3,5-diethyl-3'-methyl-[1,1'-biphenyl]-4-yl}-4-hydroxy-8-methoxy-1,8-diazaspiro[4.5]dec-3-en-2-one | null | null | null |
InChI=1S/C23H23ClF2N6O2S/c1-5-13-7-6-8-17(32-23(33)31(3)28-29-32)15(13)12-35-18-10-9-14(11-16(18)24)19-21(34-4)20(22(25)26)30(2)27-19/h6-11,22H,5,12H2,1-4H3 | ARHTZQOFMMSQOP-UHFFFAOYSA-N | CCC1=CC=CC(N2N=NN(C)C2=O)=C1CSC1=C(Cl)C=C(C=C1)C1=NN(C)C(C(F)F)=C1OC | C23H23ClF2N6O2S | null | null | 1-{2-[({2-chloro-4-[5-(difluoromethyl)-4-methoxy-1-methyl-1H-pyrazol-3-yl]phenyl}sulfanyl)methyl]-3-ethylphenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C26H24F3N7O4S/c1-4-11-34-20(19-13-16(8-10-30-19)26(27,28)29)7-6-18(23(34)37)22-24(41(38,39)5-2)35-12-9-21(32-25(35)33-22)36-15-17(40-3)14-31-36/h6-10,12-15H,4-5,11H2,1-3H3 | ARHUQWYRPYZPQM-UHFFFAOYSA-N | CCCN1C(=O)C(=CC=C1C1=CC(=CC=N1)C(F)(F)F)C1=C(N2C=CC(=NC2=N1)N1C=C(OC)C=N1)[S](=O)(=O)CC | C26H24F3N7O4S | null | null | 5-[3-(ethanesulfonyl)-7-(4-methoxy-1H-pyrazol-1-yl)imidazo[1,2-a]pyrimidin-2-yl]-1-propyl-4'-(trifluoromethyl)-1,6-dihydro-[2,2'-bipyridin]-6-one | null | null | null |
InChI=1S/C17H24O6S/c1-14-6-8-15(9-7-14)24(19,20)22-13-17(10-4-5-11-18)12-21-16(2,3)23-17/h6-9,11H,4-5,10,12-13H2,1-3H3/t17-/m0/s1 | ARHYIXMKLQQDEE-KRWDZBQOSA-N | CC1=CC=C(C=C1)[S](=O)(=O)OC[C@]1(CCCC=O)COC(C)(C)O1 | C17H24O6S | CC1=CC=C(C=C1)S(=O)(=O)OCC1(CCCC=O)COC(C)(C)O1 | null | [(4S)-2,2-dimethyl-4-(4-oxobutyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzene-1-sulfonate | null | null | null |
InChI=1S/C10H13NO3/c1-6(2)3-7-4-8(12)9(13)5-10(14)11-7/h4-6H,3H2,1-2H3,(H,11,14)(H,12,13) | ARHYVVCXBZZNIF-UHFFFAOYSA-N | CC(C)CC1=CC(=O)C(O)=CC(=O)N1 | C10H13NO3 | null | null | 4-hydroxy-7-(2-methylpropyl)-2,5-dihydro-1H-azepine-2,5-dione | null | null | null |
InChI=1S/C46H29NS/c1-2-11-35(12-3-1)47(37-25-22-32-27-43-40-15-8-9-17-44(40)48-45(43)29-34(32)26-37)36-23-20-31(21-24-36)42-28-33-19-18-30-10-4-5-13-38(30)46(33)41-16-7-6-14-39(41)42/h1-29H | ARHZAJSFDRFPFK-UHFFFAOYSA-N | C1=CC=C(C=C1)N(C2=CC=C(C=C2)C3=CC4=C(C5=CC=CC=C5C=C4)C6=CC=CC=C63)C7=CC8=CC9=C(C=C8C=C7)C1=CC=CC=C1S9 | C46H29NS | C1=CC=C(C=C1)N(C2=CC=C(C=C2)C3=CC4=C(C5=CC=CC=C5C=C4)C6=CC=CC=C63)C7=CC8=CC9=C(C=C8C=C7)C1=CC=CC=C1S9 | N-(4-benzo[c]phenanthren-5-ylphenyl)-N-phenylnaphtho[3,2-b][1]benzothiol-8-amine | N-(4-{benzo[c]phenanthren-5-yl}phenyl)-N-phenyl-17-thiatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁶]heptadeca-1,3,5,7,9,11,13,15-octaen-5-amine | null | null | null |
InChI=1S/C36H63N9O12S/c1-16(2)15-24(32(52)40-19(5)29(49)38-17(3)28(48)39-18(4)30(50)41-20(6)36(56)57)42-34(54)26(21(7)46)43-33(53)25-11-10-13-45(25)35(55)27(22(8)47)44-31(51)23(37)12-14-58-9/h16-27,46-47H,10-15,37H2,1-9H3,(H,38,49)(H,39,48)(H,40,52)(H,41,50)(H,42,54)(H,43,53)(H,44,51)(H,56,57)/t17-,18-,19-,20-,21+,22+,... | ARHZBDXTCXPHQA-BCJRPOAZSA-N | CSCC[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(O)=O | C36H63N9O12S | null | null | (2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-{[(2S)-1-[(2S,3R)-2-[(2S)-2-amino-4-(methylsulfanyl)butanamido]-3-hydroxybutanoyl]pyrrolidin-2-yl]formamido}-3-hydroxybutanamido]-4-methylpentanamido]propanamido]propanamido]propanamido]propanoic acid | null | null | null |
InChI=1S/C17H13FN6O/c1-2-13-3-4-14(24-23-13)16-15(5-11(6-18)8-20-16)25-17-21-9-12(7-19)10-22-17/h3-5,8-10H,2,6H2,1H3 | ARIAOUJNENSHTF-UHFFFAOYSA-N | CCC1=CC=C(N=N1)C1=C(OC2=NC=C(C=N2)C#N)C=C(CF)C=N1 | C17H13FN6O | null | null | 2-{[2-(6-ethylpyridazin-3-yl)-5-(fluoromethyl)pyridin-3-yl]oxy}pyrimidine-5-carbonitrile | null | null | null |
InChI=1S/C15H20O2/c1-15(12-7-3-2-4-8-12)10-6-5-9-13(15)11-14(16)17/h2-4,7-8,13H,5-6,9-11H2,1H3,(H,16,17)/t13-,15-/m1/s1 | ARICQTULAMMFRI-UKRRQHHQSA-N | C[C@@]1(CCCC[C@@H]1CC(O)=O)C1=CC=CC=C1 | C15H20O2 | CC1(CCCCC1CC(O)=O)C1=CC=CC=C1 | null | 2-[(1R,2S)-2-methyl-2-phenylcyclohexyl]acetic acid | null | null | null |
InChI=1S/C21H13N3O/c1-3-9-16-14(6-1)8-5-10-17(16)20-23-24-21(25-20)19-13-12-15-7-2-4-11-18(15)22-19/h1-13H | ARIFIJCTRLYZNX-UHFFFAOYSA-N | C1=CC=C2C(=C1)C=CC=C2C3=NN=C(O3)C4=NC5=CC=CC=C5C=C4 | C21H13N3O | C1=CC=C2C(=C1)C=CC=C2C3=NN=C(O3)C4=NC5=CC=CC=C5C=C4 | 2-naphthalen-1-yl-5-quinolin-2-yl-1,3,4-oxadiazole | 2-[5-(naphthalen-1-yl)-1,3,4-oxadiazol-2-yl]quinoline | {"alternativeParents":["CHEMONTID:0000023","CHEMONTID:0000089","CHEMONTID:0004144","CHEMONTID:0002925","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001253","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul... | null | null |
InChI=1S/C25H24O4S/c1-13(2)16-11-18-21-22(27)17(14-6-8-15(26)9-7-14)12-25(21,19-5-4-10-30-19)20(16)23(28)24(18,3)29/h4-13,18,20-21,26,29H,1-3H3/t18-,20-,21-,24+,25+/m0/s1 | ARIHUNQRYBCLSR-AVCAWGDKSA-N | [H][C@]12C(=O)C(=C[C@@]1(C1=CC=CS1)[C@@]1([H])C(=C[C@]2([H])[C@@](C)(O)C1=O)C(C)C)C1=CC=C(O)C=C1 | C25H24O4S | null | null | (1S,2R,6S,7R,9R)-9-hydroxy-4-(4-hydroxyphenyl)-9-methyl-11-(propan-2-yl)-6-(thiophen-2-yl)tricyclo[5.2.2.0²,⁶]undeca-4,10-diene-3,8-dione | null | null | null |
InChI=1S/C32H35F2N9OS/c33-32(34)12-30(32)11-31(22-5-17(22)8-43(31)15-30)16-44-28-39-26(41-9-18-1-2-19(10-41)38-18)21(7-36)27(40-28)42-13-29(14-42)4-3-23-24(29)20(6-35)25(37)45-23/h17-19,22,38H,1-5,8-16,37H2 | ARIITXHFIGDCNC-UHFFFAOYSA-N | NC1=C(C#N)C2=C(CCC22CN(C2)C2=NC(OCC34CC5(CC5(F)F)CN3CC3CC43)=NC(N3CC4CCC(C3)N4)=C2C#N)S1 | C32H35F2N9OS | NC1=C(C#N)C2=C(CCC22CN(C2)C2=NC(OCC34CC5(CC5(F)F)CN3CC3CC43)=NC(N3CC4CCC(C3)N4)=C2C#N)S1 | null | 2'-amino-1-(5-cyano-6-{3,8-diazabicyclo[3.2.1]octan-3-yl}-2-({2',2'-difluoro-hexahydro-1H-spiro[cyclopropa[a]pyrrolizine-5,1'-cyclopropan]-6a-yl}methoxy)pyrimidin-4-yl)-5',6'-dihydrospiro[azetidine-3,4'-cyclopenta[b]thiophene]-3'-carbonitrile | null | null | null |
InChI=1S/C22H28Cl2N2O4/c1-12(2)15(5)16(6)19-20(22(24)26-25-21(19)23)18-13(3)7-17(8-14(18)4)30-11-29-10-28-9-27/h7-8,12,15,27H,6,9-11H2,1-5H3 | ARILSKGUGPLQFW-UHFFFAOYSA-N | CC(C)C(C)C(=C)C1=C(Cl)N=NC(Cl)=C1C1=C(C)C=C(OCOCOCO)C=C1C | C22H28Cl2N2O4 | CC(C)C(C)C(=C)C1=C(Cl)N=NC(Cl)=C1C1=C(C)C=C(OCOCOCO)C=C1C | null | [({4-[3,6-dichloro-5-(3,4-dimethylpent-1-en-2-yl)pyridazin-4-yl]-3,5-dimethylphenoxy}methoxy)methoxy]methanol | null | null | null |
InChI=1S/H5IO6.Na.H2O/c2-1(3,4,5,6)7;;/h(H5,2,3,4,5,6,7);;1H2 | ARIQRRNLMSMMFP-UHFFFAOYSA-N | O.[Na].O[I](O)(O)(O)(O)=O | H7INaO7 | null | null | tetrahydroxyiodous acid hydrate sodium | null | null | null |
InChI=1S/C20H18F6N6O/c1-11-14(8-30(2)29-11)18(33)31(13-4-5-13)7-12-3-6-15(19(21,22)23)17(16(12)20(24,25)26)32-10-27-9-28-32/h3,6,8-10,13H,4-5,7H2,1-2H3 | ARIUJSVZHLAXDJ-UHFFFAOYSA-N | CN1C=C(C(=O)N(CC2=CC=C(C(N3C=NC=N3)=C2C(F)(F)F)C(F)(F)F)C2CC2)C(C)=N1 | C20H18F6N6O | null | null | N-cyclopropyl-1,3-dimethyl-N-{[3-(1H-1,2,4-triazol-1-yl)-2,4-bis(trifluoromethyl)phenyl]methyl}-1H-pyrazole-4-carboxamide | null | null | null |
InChI=1S/C26H30N6O2/c1-7-19-15-31(25(8-2)27-19)20-12-13-24(18(5)14-20)34-16-22-21(17(3)4)10-9-11-23(22)32-26(33)30(6)28-29-32/h9-15H,3,7-8,16H2,1-2,4-6H3 | ARJBIVUKKSEWMW-UHFFFAOYSA-N | CCC1=CN(C(CC)=N1)C1=CC(C)=C(OCC2=C(C=CC=C2C(C)=C)N2N=NN(C)C2=O)C=C1 | C26H30N6O2 | null | null | 1-(2-{[4-(2,4-diethyl-1H-imidazol-1-yl)-2-methylphenoxy]methyl}-3-(prop-1-en-2-yl)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/3CHF3O3S.CH5N.4H3N.Os/c3*2-1(3,4)8(5,6)7;1-2;;;;;/h3*(H,5,6,7);2H2,1H3;4*1H3;/q;;;;;;;;+3/p-3 | ARJBNRMTKMKCIH-UHFFFAOYSA-K | [O-][S](=O)(=O)C(F)(F)F.[O-][S](=O)(=O)C(F)(F)F.C[NH2][Os+3]([NH3])([NH3])([NH3])([NH3])[O-][S](=O)(=O)C(F)(F)F | C4H17F9N5O9OsS3 | null | null | null | null | null | null |
InChI=1S/C25H32ClNOS2/c1-5-19(6-2)18-21(7-3)30-25(27-23-10-8-9-11-24(23)28-4)16-17-29-22-14-12-20(26)13-15-22/h8-17,19,21H,5-7,18H2,1-4H3/b17-16+,27-25? | ARJHWHAFVKHXHL-AVDMPCRDSA-N | CCC(CC)CC(CC)SC(\C=C\SC1=CC=C(Cl)C=C1)=NC1=C(OC)C=CC=C1 | C25H32ClNOS2 | null | null | (2E)-3-[(4-chlorophenyl)sulfanyl]-1-[(5-ethylheptan-3-yl)sulfanyl]-N-(2-methoxyphenyl)prop-2-en-1-imine | null | null | null |
InChI=1S/C16H13F2N3O3/c17-15(18)10-9(3-4-21-6-19-20-16(10)21)14(24)11-12(22)7-1-2-8(5-7)13(11)23/h3-4,6-8,11,15H,1-2,5H2 | ARJIQMYIUIHSAJ-UHFFFAOYSA-N | FC(F)C1=C(C=CN2C=NN=C12)C(=O)C1C(=O)C2CCC(C2)C1=O | C16H13F2N3O3 | null | null | 3-[8-(difluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-7-carbonyl]bicyclo[3.2.1]octane-2,4-dione | null | null | null |
InChI=1S/C17H13ClF4N4OS/c1-9(25-16(27)15-12(2-3-28-15)17(20,21)22)4-14-13(18)5-11(7-23-14)26-8-10(19)6-24-26/h2-3,5-9H,4H2,1H3,(H,25,27) | ARJLDRFQEIKOJL-UHFFFAOYSA-N | CC(CC1=NC=C(C=C1Cl)N1C=C(F)C=N1)NC(=O)C1=C(C=CS1)C(F)(F)F | C17H13ClF4N4OS | null | null | N-{1-[3-chloro-5-(4-fluoro-1H-pyrazol-1-yl)pyridin-2-yl]propan-2-yl}-3-(trifluoromethyl)thiophene-2-carboxamide | null | null | null |
InChI=1S/C20H28N5O10P/c1-10-7-25(20(30)23-18(10)28)16-5-11(27)14(34-16)9-32-36(31-2)35-12-6-17(33-13(12)8-26)24-4-3-15(21)22-19(24)29/h3-4,7,11-14,16-17,26-27H,5-6,8-9H2,1-2H3,(H2,21,22,29)(H,23,28,30)/t11-,12-,13+,14+,16+,17+,36?/m0/s1 | ARKARRKWBMZRDX-KODUNHMHSA-N | COP(OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C(=O)NC1=O)O[C@H]1C[C@@H](O[C@@H]1CO)N1C=CC(N)=NC1=O | C20H28N5O10P | COP(OCC1OC(CC1O)N1C=C(C)C(=O)NC1=O)OC1CC(OC1CO)N1C=CC(N)=NC1=O | null | (2R,3S,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methyl methyl phosphite | null | null | null |
InChI=1S/C23H21NO4/c25-23-21(13-15-3-7-19(8-4-15)27-20-11-12-20)24-22(28-23)17-5-9-18(10-6-17)26-14-16-1-2-16/h3-10,13,16,20H,1-2,11-12,14H2 | ARKBNJQTMDBLDB-UHFFFAOYSA-N | O=C1OC(=NC1=CC1=CC=C(OC2CC2)C=C1)C1=CC=C(OCC2CC2)C=C1 | C23H21NO4 | O=C1OC(=NC1=CC1=CC=C(OC2CC2)C=C1)C1=CC=C(OCC2CC2)C=C1 | null | 4-[(4-cyclopropoxyphenyl)methylidene]-2-[4-(cyclopropylmethoxy)phenyl]-4,5-dihydro-1,3-oxazol-5-one | null | null | null |
InChI=1S/C32H42N2O4/c1-5-7-15-28-33-32(20-11-8-12-21-32)29(35)34(28)23-25-18-16-24(17-19-25)22-26-13-9-10-14-27(26)38-31(3,4)30(36)37-6-2/h9-10,13-14,16-19H,5-8,11-12,15,20-23H2,1-4H3 | ARKFLLLPJDUWIJ-UHFFFAOYSA-N | CCCCC1=NC2(CCCCC2)C(=O)N1CC3=CC=C(C=C3)CC4=CC=CC=C4OC(C)(C)C(=O)OCC | C32H42N2O4 | CCCCC1=NC2(CCCCC2)C(=O)N1CC3=CC=C(C=C3)CC4=CC=CC=C4OC(C)(C)C(=O)OCC | ethyl 2-[2-[[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]methyl]phenoxy]-2-methylpropanoate | ethyl 2-(2-{[4-({2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl}methyl)phenyl]methyl}phenoxy)-2-methylpropanoate | {"alternativeParents":["CHEMONTID:0000417","CHEMONTID:0000060","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0000128","CHEMONTID:0001402","CHEMONTID:0002452","CHEMONTID:0001238","CHEMONTID:0001137","CHEMONTID:0003152","CHEMONTID:0001045","CHEMONTID:0004139","CHEMONTID:0003633","CHEMONTID:0004150","CHEMONTID:000183... | {"us":1,"wo":1} | null |
InChI=1S/C20H21N3O2/c1-5-23-20(25)18(19(24)16(10-21)22-23)17-13(4)12(3)9-14-8-11(2)6-7-15(14)17/h6-8,12,24H,5,9H2,1-4H3 | ARKGIIGBCUFUTH-UHFFFAOYSA-N | CCN1N=C(C#N)C(O)=C(C1=O)C1=C(C)C(C)CC2=CC(C)=CC=C12 | C20H21N3O2 | null | null | 1-ethyl-4-hydroxy-6-oxo-5-(2,3,6-trimethyl-3,4-dihydronaphthalen-1-yl)-1,6-dihydropyridazine-3-carbonitrile | null | null | null |
InChI=1S/C22H20Cl2F3NS2/c1-14(13-15-5-6-15)30-20(28-17-9-7-16(23)8-10-17)11-12-29-21-18(22(25,26)27)3-2-4-19(21)24/h2-4,7-12,14-15H,5-6,13H2,1H3/b12-11+,28-20? | ARKIOBPJYVNUAO-QATMTMCISA-N | CC(CC1CC1)SC(\C=C\SC1=C(C=CC=C1Cl)C(F)(F)F)=NC1=CC=C(Cl)C=C1 | C22H20Cl2F3NS2 | null | null | (2E)-3-{[2-chloro-6-(trifluoromethyl)phenyl]sulfanyl}-N-(4-chlorophenyl)-1-[(1-cyclopropylpropan-2-yl)sulfanyl]prop-2-en-1-imine | null | null | null |
InChI=1S/C21H21Br2ClF2N6O/c1-10(2)14-8-13(32-21(23)27-20(22)29-32)5-4-11(14)9-31(12-6-7-12)19(33)15-16(18(25)26)28-30(3)17(15)24/h4-5,8,10,12,18H,6-7,9H2,1-3H3 | ARKOPYZGRFOABH-UHFFFAOYSA-N | CC(C)C1=C(CN(C2CC2)C(=O)C2=C(Cl)N(C)N=C2C(F)F)C=CC(=C1)N1N=C(Br)N=C1Br | C21H21Br2ClF2N6O | null | null | 5-chloro-N-cyclopropyl-N-{[4-(3,5-dibromo-1H-1,2,4-triazol-1-yl)-2-(propan-2-yl)phenyl]methyl}-3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxamide | null | null | null |
InChI=1S/C25H28ClF3N2O3/c1-8-31-21(32)18(19(20(30-31)25(27,28)29)34-22(33)23(3,4)5)17-12-24(6,7)11-16-13(2)9-14(26)10-15(16)17/h9-10,12H,8,11H2,1-7H3 | ARKRFWXHZVMFBZ-UHFFFAOYSA-N | CCN1N=C(C(OC(=O)C(C)(C)C)=C(C1=O)C1=CC(C)(C)CC2=C(C)C=C(Cl)C=C12)C(F)(F)F | C25H28ClF3N2O3 | null | null | 5-(7-chloro-3,3,5-trimethyl-3,4-dihydronaphthalen-1-yl)-1-ethyl-6-oxo-3-(trifluoromethyl)-1,6-dihydropyridazin-4-yl 2,2-dimethylpropanoate | null | null | null |
InChI=1S/C29H26F2N4OS/c1-3-35-29(37-24-13-5-4-6-14-24)27(19-33-35)28(34-36-2)17-25(20-9-7-11-22(30)15-20)26(18-32)21-10-8-12-23(31)16-21/h4-16,19,25-26H,3,17H2,1-2H3 | ARKSHPVLUQPHSB-UHFFFAOYSA-N | CCN1N=CC(C(CC(C(C#N)C2=CC(F)=CC=C2)C2=CC(F)=CC=C2)=NOC)=C1SC1=CC=CC=C1 | C29H26F2N4OS | null | null | 5-[1-ethyl-5-(phenylsulfanyl)-1H-pyrazol-4-yl]-2,3-bis(3-fluorophenyl)-5-(methoxyimino)pentanenitrile | null | null | null |
InChI=1S/C30H39FN4O4/c31-21-15-29(9-3-12-35(29)17-21)19-38-28-32-26-16-30(10-1-4-20-6-7-23(37)14-25(20)30)39-18-24(26)27(33-28)34-11-2-5-22(36)8-13-34/h6-7,14,21-22,36-37H,1-5,8-13,15-19H2/t21-,22?,29+,30?/m1/s1 | ARKTYQKOBAMJPF-QLVFFQCOSA-N | C1CC(CCN(C1)C2=NC(=NC3=C2COC4(C3)CCCC5=C4C=C(C=C5)O)OC[C@@]67CCCN6C[C@@H](C7)F)O | C30H39FN4O4 | C1CC(CCN(C1)C2=NC(=NC3=C2COC4(C3)CCCC5=C4C=C(C=C5)O)OCC67CCCN6CC(C7)F)O | 2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(4-hydroxyazepan-1-yl)spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2'-ol | 2'-{[(2R,7aS)-2-fluoro-hexahydro-1H-pyrrolizin-7a-yl]methoxy}-4'-(4-hydroxyazepan-1-yl)-3,4,5',8'-tetrahydro-2H-spiro[naphthalene-1,7'-pyrano[4,3-d]pyrimidin]-7-ol | null | null | null |
InChI=1S/C17H14ClFN2O2/c1-8-7-13(23-10(8)3)14-9(2)20-21-17(22)15(14)11-5-4-6-12(18)16(11)19/h4-7H,1-3H3,(H,21,22) | ARKXCZPCKUOQGB-UHFFFAOYSA-N | CC1=C(C)C=C(O1)C1=C(C(=O)NN=C1C)C1=C(F)C(Cl)=CC=C1 | C17H14ClFN2O2 | null | null | 4-(3-chloro-2-fluorophenyl)-5-(4,5-dimethylfuran-2-yl)-6-methyl-2,3-dihydropyridazin-3-one | null | null | null |
InChI=1S/C50H30N4S/c1-3-15-32(16-4-1)46-49-47(39-21-10-12-25-44(39)55-49)52-50(51-46)54-42-24-13-22-35(45(42)40-29-26-31-14-7-8-19-36(31)48(40)54)33-27-28-38-37-20-9-11-23-41(37)53(43(38)30-33)34-17-5-2-6-18-34/h1-30H | ARKZFLSXPUDCAB-UHFFFAOYSA-N | S1C2=CC=CC=C2C2=NC(=NC(=C12)C1=CC=CC=C1)N1C2=CC=CC(=C2C2=CC=C3C=CC=CC3=C12)C1=CC=C2C(=C1)N(C1=CC=CC=C21)C1=CC=CC=C1 | C50H30N4S | S1C2=CC=CC=C2C2=NC(=NC(=C12)C1=CC=CC=C1)N1C2=CC=CC(=C2C2=CC=C3C=CC=CC3=C12)C1=CC=C2C(=C1)N(C1=CC=CC=C21)C1=CC=CC=C1 | null | 6-phenyl-4-[7-(9-phenyl-9H-carbazol-2-yl)-11H-benzo[a]carbazol-11-yl]-8-thia-3,5-diazatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene | null | null | null |
InChI=1S/C30H44N8O2/c1-5-35(22(3)4)19-23-10-12-24(13-11-23)30(39)37-16-14-36(15-17-37)28-26-18-33-38(29(26)32-21-31-28)20-25-8-7-9-27(34-25)40-6-2/h7-9,18,21-24H,5-6,10-17,19-20H2,1-4H3/t23-,24- | ARKZUIUERXYAQV-RQNOJGIXSA-N | CCOC1=NC(CN2N=CC3=C(N=CN=C23)N2CCN(CC2)C(=O)[C@H]2CC[C@H](CN(CC)C(C)C)CC2)=CC=C1 | C30H44N8O2 | CCOC1=NC(CN2N=CC3=C(N=CN=C23)N2CCN(CC2)C(=O)C2CCC(CN(CC)C(C)C)CC2)=CC=C1 | null | ethyl(propan-2-yl){[(1r,4r)-4-(4-{1-[(6-ethoxypyridin-2-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperazine-1-carbonyl)cyclohexyl]methyl}amine | null | null | null |
InChI=1S/C17H16F2N4O4S/c18-17(19)7-10(17)8-27-11-3-4-13-12(6-11)16(24)23(9-22-13)15-14(28(20,25)26)2-1-5-21-15/h1-6,10,22H,7-9H2,(H2,20,25,26) | ARKZURZVNXIOEF-UHFFFAOYSA-N | N[S](=O)(=O)C1=C(N=CC=C1)N1CNC2=CC=C(OCC3CC3(F)F)C=C2C1=O | C17H16F2N4O4S | null | null | 2-{6-[(2,2-difluorocyclopropyl)methoxy]-4-oxo-1,2,3,4-tetrahydroquinazolin-3-yl}pyridine-3-sulfonamide | null | null | null |
InChI=1S/C14H13F2N3O6S2/c1-26(22,23)19-10-4-11(9(16)2-7(10)6-27(19,24)25)18-13(20)12-3-8(15)5-17(12)14(18)21/h2,4,8,12H,3,5-6H2,1H3 | ARLCGSHEUQFLQF-UHFFFAOYSA-N | C[S](=O)(=O)N1C2=CC(N3C(=O)C4CC(F)CN4C3=O)=C(F)C=C2C[S]1(=O)=O | C14H13F2N3O6S2 | null | null | 5-fluoro-6-{6-fluoro-1,3-dioxo-hexahydro-1H-pyrrolo[1,2-c]imidazol-2-yl}-1-methanesulfonyl-1,3-dihydro-2λ⁶,1-benzothiazole-2,2-dione | null | null | null |
InChI=1S/C19H18F7N3O4S/c1-3-34(31,32)11-4-5-12(17(6-7-17)19(24,25)26)28-13(11)29-9-27-14(10(2)15(29)30)33-8-18(22,23)16(20)21/h4-5,9,16H,3,6-8H2,1-2H3 | ARLDVNKOOJXWGL-UHFFFAOYSA-N | CC[S](=O)(=O)C1=CC=C(N=C1N1C=NC(OCC(F)(F)C(F)F)=C(C)C1=O)C1(CC1)C(F)(F)F | C19H18F7N3O4S | null | null | 3-[3-(ethanesulfonyl)-6-[1-(trifluoromethyl)cyclopropyl]pyridin-2-yl]-5-methyl-6-(2,2,3,3-tetrafluoropropoxy)-3,4-dihydropyrimidin-4-one | null | null | null |
InChI=1S/C24H24F5NS2/c25-19-9-12-22(21(26)16-19)30-23(32-14-3-6-17-4-1-2-5-17)13-15-31-20-10-7-18(8-11-20)24(27,28)29/h7-13,15-17H,1-6,14H2/b15-13-,30-23? | ARLFIRJJKANDMI-MNIJNBHSSA-N | FC1=CC(F)=C(C=C1)N=C(SCCCC1CCCC1)\C=C/SC1=CC=C(C=C1)C(F)(F)F | C24H24F5NS2 | null | null | (2Z)-1-[(3-cyclopentylpropyl)sulfanyl]-N-(2,4-difluorophenyl)-3-{[4-(trifluoromethyl)phenyl]sulfanyl}prop-2-en-1-imine | null | null | null |
InChI=1S/C28H33NO8/c1-17(35-25-15-14-23(36-19(3)31)24(37-25)16-34-18(2)30)26-27(20-8-6-5-7-9-20)29(28(26)32)21-10-12-22(33-4)13-11-21/h5-13,17,23-27H,14-16H2,1-4H3/t17-,23+,24-,25+,26-,27+/m1/s1 | ARLFLBGVYLNDNE-MGUBUYNESA-N | [H][C@@]1([C@@H](C)O[C@@H]2CC[C@H](OC(C)=O)[C@@H](COC(C)=O)O2)[C@@H](N(C1=O)C1=CC=C(OC)C=C1)C1=CC=CC=C1 | C28H33NO8 | null | null | [(2R,3S,6S)-3-(acetyloxy)-6-[(1R)-1-[(3S,4R)-1-(4-methoxyphenyl)-2-oxo-4-phenylazetidin-3-yl]ethoxy]oxan-2-yl]methyl acetate | null | null | null |
InChI=1S/C26H28BrPS/c1-2-3-4-11-16-26(29-25-19-17-22(27)18-20-25)21-28(23-12-7-5-8-13-23)24-14-9-6-10-15-24/h5-10,12-15,17-21H,2-4,11,16H2,1H3/b26-21- | ARLLMVBUKBUOOB-QLYXXIJNSA-N | CCCCCC\C(SC1=CC=C(Br)C=C1)=C\P(C1=CC=CC=C1)C1=CC=CC=C1 | C26H28BrPS | CCCCCCC(SC1=CC=C(Br)C=C1)=CP(C1=CC=CC=C1)C1=CC=CC=C1 | [(Z)-2-(4-bromophenyl)sulfanyloct-1-enyl]-diphenylphosphane | [(1Z)-2-[(4-bromophenyl)sulfanyl]oct-1-en-1-yl]diphenylphosphane | {"alternativeParents":["CHEMONTID:0001098","CHEMONTID:0001029","CHEMONTID:0002352","CHEMONTID:0000401","CHEMONTID:0003260","CHEMONTID:0001515","CHEMONTID:0004150"],"directParent":"CHEMONTID:0004631","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic compounds","subclass":... | null | null |
InChI=1S/C25H21F3O3/c1-11-7-13(14-9-16(27)17(28)10-15(14)26)8-12(2)18(11)19-22(29)20-21(23(19)30)25(4)6-5-24(20,3)31-25/h5-10,20-21,29H,1-4H3 | ARLMOTFQCBYQQL-UHFFFAOYSA-N | CC1=CC(=CC(C)=C1C1=C(O)C2C(C1=O)C1(C)OC2(C)C=C1)C1=C(F)C=C(F)C(F)=C1 | C25H21F3O3 | CC1=CC(=CC(C)=C1C1=C(O)C2C(C1=O)C1(C)OC2(C)C=C1)C1=C(F)C=C(F)C(F)=C1 | null | 5-hydroxy-1,7-dimethyl-4-{2',4',5'-trifluoro-3,5-dimethyl-[1,1'-biphenyl]-4-yl}-10-oxatricyclo[5.2.1.0²,⁶]deca-4,8-dien-3-one | null | null | null |
InChI=1S/C30H30N3.2C11H8N3.Ir/c1-3-9-20(10-4-1)22-16-17-26-25(19-22)32-30-24-14-8-18-31-29(24)28-23(21-11-5-2-6-12-21)13-7-15-27(28)33(26)30;2*1-13-6-7-14(9-13)11-4-2-10(8-12)3-5-11;/h7-8,13,15-21H,1-6,9-12H2;2*2-4,6-7H,1H3;/q-1;2*-3;+7 | ARLOMZOFVSXKPG-UHFFFAOYSA-N | C1(C2=C3C(N4C5=CC=C(C=C5[N]5=C4C4=C3N=CC=[C-]4[Ir+7]53=45=[C--]6N(C)C=CN6C6=CC=C(C=[C-]36)C#N)C3CCCCC3)=CC=C2)CCCCC1.N1([C--]=4N(C2=CC=C(C=[C-]52)C#N)C=C1)C | C52H46IrN9 | null | null | 10',10''-dicyano-4,13-dicyclohexyl-5',5''-dimethyl-1λ⁵-spiro[1λ⁵,8,16-triaza-22-iridahexacyclo[17.2.1.0²,⁷.0⁸,²¹.0⁹,¹⁴.0¹⁵,²⁰]docosane-22,7':3,7''-bis([2,5]diaza-[7]iridatricyclo[6.4.0.0²,⁶]dodecane]-1(21),1'(12'),1''(12''),2,3',3'',4,6,6'(22),6''(22),8',8'',9,10',10'',11,13,15(20),16,18-icosaene-22,22,22,22,22,22,22-h... | null | null | null |
InChI=1S/C36H51N9O4Si/c1-36(2,3)49-35(46)40-28-8-7-15-44(23-28)32-14-13-31(41-42-32)39-27-11-9-26(10-12-27)30-22-29-33(43-16-18-47-19-17-43)37-24-38-34(29)45(30)25-48-20-21-50(4,5)6/h9-14,22,24,28H,7-8,15-21,23,25H2,1-6H3,(H,39,41)(H,40,46)/t28-/m1/s1 | ARLOUDTWCCQIJL-MUUNZHRXSA-N | CC(C)(C)OC(=O)N[C@@H]1CCCN(C1)C1=CC=C(NC2=CC=C(C=C2)C2=CC3=C(N=CN=C3N2COCC[Si](C)(C)C)N2CCOCC2)N=N1 | C36H51N9O4Si | CC(C)(C)OC(=O)NC1CCCN(C1)C1=CC=C(NC2=CC=C(C=C2)C2=CC3=C(N=CN=C3N2COCC[Si](C)(C)C)N2CCOCC2)N=N1 | tert-butyl N-[(3R)-1-[6-[4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]anilino]pyridazin-3-yl]piperidin-3-yl]carbamate | tert-butyl N-[(3R)-1-[6-({4-[4-(morpholin-4-yl)-7-{[2-(trimethylsilyl)ethoxy]methyl}-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl}amino)pyridazin-3-yl]piperidin-3-yl]carbamate | null | null | null |
InChI=1S/C23H23F3N6O/c1-3-22(14-6-5-7-15(10-14)23(24,25)26)17-12-27-30-20(17)29-18-8-9-32(21(33)19(18)22)16-11-28-31(4-2)13-16/h5-7,10-13H,3-4,8-9H2,1-2H3,(H2,27,29,30)/t22-/m1/s1 | ARLPWANBKQCSRW-JOCHJYFZSA-N | CCN1C=C(C=N1)N1CCC2=C(C1=O)[C@@](CC)(C1=CNN=C1N2)C1=CC(=CC=C1)C(F)(F)F | C23H23F3N6O | null | null | (4R)-4-ethyl-6-(1-ethyl-1H-pyrazol-4-yl)-4-[3-(trifluoromethyl)phenyl]-2H,4H,5H,6H,7H,8H,9H-pyrazolo[3,4-b]1,6-naphthyridin-5-one | null | null | null |
InChI=1S/C60H42N2/c1-4-14-43(15-5-1)47-18-12-23-55(41-47)61(51-19-6-2-7-20-51)53-33-28-44(29-34-53)45-30-35-54(36-31-45)62(52-21-8-3-9-22-52)56-37-39-60-50(42-56)27-26-48-40-49(32-38-59(48)60)58-25-13-17-46-16-10-11-24-57(46)58/h1-42H/i12D,18D,23D,41D | ARLRYMQGLGZCOW-YLESQPTBSA-N | [2H]C1=C([2H])C(=C([2H])C(=C1[2H])C1=CC=CC=C1)N(C1=CC=CC=C1)C1=CC=C(C=C1)C1=CC=C(C=C1)N(C1=CC=CC=C1)C1=CC2=CC=C3C=C(C=CC3=C2C=C1)C1=CC=CC2=C1C=CC=C2 | C60H42N2 | null | null | N4-[(2,4,5,6-²H₄)-[1,1'-biphenyl]-3-yl]-N4'-[7-(naphthalen-1-yl)phenanthren-2-yl]-N4,N4'-diphenyl-[1,1'-biphenyl]-4,4'-diamine | null | null | null |
InChI=1S/C14H14F2N4O/c1-19(2)20(14(21)10-6-17-9-18-7-10)8-11-12(15)4-3-5-13(11)16/h3-7,9H,8H2,1-2H3 | ARLSKPVRWRFPTQ-UHFFFAOYSA-N | CN(C)N(CC1=C(F)C=CC=C1F)C(=O)C1=CN=CN=C1 | C14H14F2N4O | null | null | N-[(2,6-difluorophenyl)methyl]-N',N'-dimethylpyrimidine-5-carbohydrazide | null | null | null |
InChI=1S/C23H20Cl2F3N3O2/c1-2-7-29-21(32)30-19-6-4-13-8-14(3-5-18(13)19)20-12-22(33-31-20,23(26,27)28)15-9-16(24)11-17(25)10-15/h3,5-6,8-11H,2,4,7,12H2,1H3,(H2,29,30,32) | ARLULSRPOWUCDA-UHFFFAOYSA-N | CCCNC(=O)NC1=CCC2=CC(=CC=C12)C1=NOC(C1)(C1=CC(Cl)=CC(Cl)=C1)C(F)(F)F | C23H20Cl2F3N3O2 | null | null | 1-{6-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-1H-inden-3-yl}-3-propylurea | null | null | null |
InChI=1S/C23H22F3N3O5S/c1-4-29-13-17(21(30)28-20(29)15-8-10-19(27-12-15)23(24,25)26)16-9-7-14(22(31)34-5-2)11-18(16)35(32,33)6-3/h7-13H,4-6H2,1-3H3 | ARLVJBJIALCLEU-UHFFFAOYSA-N | CCOC(=O)C1=CC(=C(C=C1)C1=CN(CC)C(=NC1=O)C1=CN=C(C=C1)C(F)(F)F)[S](=O)(=O)CC | C23H22F3N3O5S | null | null | ethyl 3-(ethanesulfonyl)-4-{1-ethyl-4-oxo-2-[6-(trifluoromethyl)pyridin-3-yl]-1,4-dihydropyrimidin-5-yl}benzoate | null | null | null |
InChI=1S/C18H24N2O3/c1-14-5-7-17(13-16(14)6-8-18(21)22-3)23-12-4-10-20-11-9-15(2)19-20/h5,7,9,11,13H,4,6,8,10,12H2,1-3H3 | ARLXNRKJAYOZHN-UHFFFAOYSA-N | COC(=O)CCC1=CC(OCCCN2C=CC(C)=N2)=CC=C1C | C18H24N2O3 | null | null | methyl 3-{2-methyl-5-[3-(3-methyl-1H-pyrazol-1-yl)propoxy]phenyl}propanoate | null | null | null |
InChI=1S/C15H21F3N2O3S/c1-4-13(10-20(5-2)24(3,22)23)19-14(21)11-6-8-12(9-7-11)15(16,17)18/h6-9,13H,4-5,10H2,1-3H3,(H,19,21)/t13-/m0/s1 | ARLXWWYSJDNZOV-ZDUSSCGKSA-N | CC[C@@H](CN(CC)[S](C)(=O)=O)NC(=O)C1=CC=C(C=C1)C(F)(F)F | C15H21F3N2O3S | null | null | N-[(2S)-1-(N-ethylmethanesulfonamido)butan-2-yl]-4-(trifluoromethyl)benzamide | null | null | null |
InChI=1S/C19H24N4O4/c1-19(2,3)16(17(20)25)21-18(26)15-12-6-4-5-7-13(12)23(22-15)10-11-8-9-14(24)27-11/h4-7,11,16H,8-10H2,1-3H3,(H2,20,25)(H,21,26)/t11-,16-/m1/s1 | ARMAHTUAZZFAHB-BDJLRTHQSA-N | CC(C)(C)[C@H](NC(=O)C1=NN(C[C@H]2CCC(=O)O2)C2=CC=CC=C12)C(N)=O | C19H24N4O4 | CC(C)(C)C(C(=O)N)NC(=O)C1=NN(C2=CC=CC=C21)CC3CCC(=O)O3 | N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-1-[[(2R)-5-oxooxolan-2-yl]methyl]indazole-3-carboxamide | (2S)-3,3-dimethyl-2-[(1-{[(2R)-5-oxooxolan-2-yl]methyl}-1H-indazol-3-yl)formamido]butanamide | {"alternativeParents":["CHEMONTID:0004310","CHEMONTID:0004552","CHEMONTID:0004817","CHEMONTID:0004207","CHEMONTID:0002448","CHEMONTID:0000331","CHEMONTID:0001245","CHEMONTID:0001967","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0001662","CHEMONTID:0001238","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:000113... | {"wo":2} | null |
InChI=1S/C16H19ClN4O4/c1-4-11-10(8-18)13(19-25-11)21-12(7-9(2)20(3)15(21)23)24-14(22)16(17)5-6-16/h9,12H,4-7H2,1-3H3 | ARMBAOXRBVCDBV-UHFFFAOYSA-N | CCC1=C(C#N)C(=NO1)N1C(CC(C)N(C)C1=O)OC(=O)C1(Cl)CC1 | C16H19ClN4O4 | null | null | 3-(4-cyano-5-ethyl-1,2-oxazol-3-yl)-1,6-dimethyl-2-oxo-1,3-diazinan-4-yl 1-chlorocyclopropane-1-carboxylate | null | null | null |
InChI=1S/C28H33ClO3S/c1-2-21-7-8-23(22-9-11-24(29)12-10-22)17-25(21)28-26(30)15-20(16-27(28)31)13-14-33(32)18-19-5-3-4-6-19/h7-12,17,19-20,28H,2-6,13-16,18H2,1H3 | ARMCYBXCAOIMAR-UHFFFAOYSA-N | CCC1=C(C=C(C=C1)C1=CC=C(Cl)C=C1)C1C(=O)CC(CC[S](=O)CC2CCCC2)CC1=O | C28H33ClO3S | null | null | 2-{4'-chloro-4-ethyl-[1,1'-biphenyl]-3-yl}-5-(2-cyclopentylmethanesulfinylethyl)cyclohexane-1,3-dione | null | null | null |
InChI=1S/C23H18BrN3O5/c1-31-21-10-6-5-9-17(21)18(12-22(28)32-16-7-3-2-4-8-16)19(13-25)15-11-20(27(29)30)23(24)26-14-15/h2-11,14,18-19H,12H2,1H3/t18-,19+/m0/s1 | ARMIEZLPNRDBOD-RBUKOAKNSA-N | COC1=C(C=CC=C1)[C@H](CC(=O)OC1=CC=CC=C1)[C@H](C#N)C1=CN=C(Br)C(=C1)[N](=O)=O | C23H18BrN3O5 | null | null | phenyl (3R,4S)-4-(6-bromo-5-nitropyridin-3-yl)-4-cyano-3-(2-methoxyphenyl)butanoate | null | null | null |
InChI=1S/C15H24O2Si/c1-12(11-18(3,4)5)10-14(16)13-8-6-7-9-15(13)17-2/h6-9,14,16H,1,10-11H2,2-5H3/t14-/m0/s1 | ARMISXLVZNQVSC-AWEZNQCLSA-N | COC1=C(C=CC=C1)[C@@H](O)CC(=C)C[Si](C)(C)C | C15H24O2Si | null | null | (1S)-1-(2-methoxyphenyl)-3-[(trimethylsilyl)methyl]but-3-en-1-ol | null | null | null |
InChI=1S/C18H13F5N4O3S/c1-2-31(29,30)17-15(24-13-6-3-10(9-27(13)17)18(21,22)23)26-8-7-25-11(14(19)20)4-5-12(25)16(26)28/h3-9,14H,2H2,1H3 | ARMJJHVJGNSOFC-UHFFFAOYSA-N | CC[S](=O)(=O)C1=C(N=C2C=CC(=CN12)C(F)(F)F)N1C=CN2C(=CC=C2C1=O)C(F)F | C18H13F5N4O3S | null | null | 6-(difluoromethyl)-2-[3-(ethanesulfonyl)-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1H,2H-pyrrolo[1,2-a]pyrazin-1-one | null | null | null |
InChI=1S/C26H22Cl2F4N2O8/c1-13(2)10-39-22(36)11-40-23(37)12-41-24-14(27)5-4-6-18(24)42-19-8-17(16(29)7-15(19)28)34-21(35)9-20(26(30,31)32)33(3)25(34)38/h4-9,13H,10-12H2,1-3H3 | ARMKNWFCRFBBAN-UHFFFAOYSA-N | CC(C)COC(=O)COC(=O)COC1=C(OC2=C(Cl)C=C(F)C(=C2)N2C(=O)C=C(N(C)C2=O)C(F)(F)F)C=CC=C1Cl | C26H22Cl2F4N2O8 | null | null | 2-(2-methylpropoxy)-2-oxoethyl 2-(2-chloro-6-{2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,2,3,6-tetrahydropyrimidin-1-yl]phenoxy}phenoxy)acetate | null | null | null |
InChI=1S/C27H28O5/c1-3-30-27(28)26(29-2)18-19-12-14-20(15-13-19)31-17-16-21-22-8-4-6-10-24(22)32-25-11-7-5-9-23(21)25/h4-15,21,26H,3,16-18H2,1-2H3 | ARMQHQFTDKLCEU-UHFFFAOYSA-N | CCOC(=O)C(CC1=CC=C(OCCC2C3=CC=CC=C3OC3=CC=CC=C23)C=C1)OC | C27H28O5 | CCOC(=O)C(CC1=CC=C(C=C1)OCCC2C3=CC=CC=C3OC4=CC=CC=C24)OC | ethyl 2-methoxy-3-[4-[2-(9H-xanthen-9-yl)ethoxy]phenyl]propanoate | ethyl 2-methoxy-3-{4-[2-(9H-xanthen-9-yl)ethoxy]phenyl}propanoate | {"alternativeParents":["CHEMONTID:0002463","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0000324","CHEMONTID:0000128","CHEMONTID:0001238","CHEMONTID:0004140","CHEMONTID:0001137","CHEMONTID:0001167","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0000200","intermediateNodes":[... | {"us":3,"wo":1} | null |
InChI=1S/C10H14BrNO/c1-7(2)12-6-8-5-9(11)3-4-10(8)13/h3-5,7,12-13H,6H2,1-2H3 | ARMQLWCCAHFKCF-UHFFFAOYSA-N | CC(C)NCC1=C(O)C=CC(Br)=C1 | C10H14BrNO | CC(C)NCC1=C(C=CC(=C1)Br)O | 4-bromo-2-[(propan-2-ylamino)methyl]phenol | 4-bromo-2-{[(propan-2-yl)amino]methyl}phenol | {"alternativeparents":["CHEMONTID:0002769","CHEMONTID:0002673","CHEMONTID:0001098","CHEMONTID:0003899","CHEMONTID:0004646","CHEMONTID:0001029","CHEMONTID:0002228","CHEMONTID:0000323","CHEMONTID:0001515","CHEMONTID:0004150"],"class":"CHEMONTID:0002279","directparent":"CHEMONTID:0000185","intermediatenodes":[],"kingdom":... | null | null |
InChI=1S/C21H18ClF3N6O3S/c1-4-12-6-5-7-15(31-20(32)30(3)28-29-31)14(12)10-33-19-27-17(18(22)35-19)13-9-26-11(2)8-16(13)34-21(23,24)25/h5-9H,4,10H2,1-3H3 | ARMSGZWUOHJPFZ-UHFFFAOYSA-N | CCC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=NC(=C(Cl)S1)C1=CN=C(C)C=C1OC(F)(F)F | C21H18ClF3N6O3S | null | null | 1-{2-[({5-chloro-4-[6-methyl-4-(trifluoromethoxy)pyridin-3-yl]-1,3-thiazol-2-yl}oxy)methyl]-3-ethylphenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C28H20Cl4N2O2S/c29-16-7-5-15(20(31)11-16)6-10-24(35)26-25(18-9-8-17(30)12-21(18)32)23-13-37-14-34(23)28(26)19-3-1-2-4-22(19)33-27(28)36/h1-12,23,25-26H,13-14H2,(H,33,36)/b10-6+/t23-,25-,26+,28?/m0/s1 | ARMYWBPEGFHSMO-LLAQAXQRSA-N | C1[C@H]2[C@@H]([C@H](C3(N2CS1)C4=CC=CC=C4NC3=O)C(=O)/C=C/C5=C(C=C(C=C5)Cl)Cl)C6=C(C=C(C=C6)Cl)Cl | C28H20Cl4N2O2S | O=C(/C=C/c1ccc(Cl)cc1Cl)[C@@H]1[C@@H](c2ccc(Cl)cc2Cl)[C@@H]2CSCN2C12C(=O)Nc1ccccc12 | (6'R,7'S,7'aR)-7'-(2,4-dichlorophenyl)-6'-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one | (6'R,7'S,7'aR)-7'-(2,4-dichlorophenyl)-6'-[(2E)-3-(2,4-dichlorophenyl)prop-2-enoyl]-1,2,3',6',7',7'a-hexahydro-1'H-spiro[indole-3,5'-pyrrolo[1,2-c][1,3]thiazol]-2-one | null | null | null |
InChI=1S/C20H21ClN4O/c1-25-8-2-3-14(11-25)12-4-6-13(7-5-12)20-23-17-10-15(21)9-16(19(22)26)18(17)24-20/h4-7,9-10,14H,2-3,8,11H2,1H3,(H2,22,26)(H,23,24) | ARNAGHWUMKONDG-UHFFFAOYSA-N | CN1CCCC(C1)C1=CC=C(C=C1)C1=NC2=CC(Cl)=CC(C(N)=O)=C2N1 | C20H21ClN4O | null | null | 5-chloro-2-[4-(1-methylpiperidin-3-yl)phenyl]-1H-1,3-benzodiazole-7-carboxamide | null | null | null |
InChI=1S/2C31H37N2.C9H15O2.Ir/c2*1-19-26-24(31(8,9)10)18-32-28(20-11-13-21(14-12-20)29(2,3)4)27(26)23-16-15-22(30(5,6)7)17-25(23)33-19;1-6(2)8(10)5-9(11)7(3)4;/h2*11,13-18H,1-10H3;5-7H,1-4H3;/q3*-1;+3 | ARNBAJKZHWIZQD-UHFFFAOYSA-N | CC(C)C1=[O][Ir+3]234([O]=C([CH-]1)C(C)C)[C-]1=CC(=CC=C1C1=C5C6=CC=C(C=C6N=C(C)C5=C(C=[N]21)C(C)(C)C)C(C)(C)C)C(C)(C)C.CC1=NC2=CC(=CC=C2C2=C(C5=CC=C(C=[C-]35)C(C)(C)C)[N]4=CC(=C12)C(C)(C)C)C(C)(C)C | C71H89IrN4O2 | null | null | null | null | null | null |
InChI=1S/C18H23NO3/c1-5-22-18(21)16(20)10-14(11(2)3)17-12(4)19-15-9-7-6-8-13(15)17/h6-9,11,14,19H,5,10H2,1-4H3/t14-/m0/s1 | ARNBQJCTCXCDBW-AWEZNQCLSA-N | CCOC(=O)C(=O)C[C@@H](C(C)C)C1=C(C)NC2=CC=CC=C12 | C18H23NO3 | null | null | ethyl (4S)-5-methyl-4-(2-methyl-1H-indol-3-yl)-2-oxohexanoate | null | null | null |
InChI=1S/C22H14BrClF8N6O2S/c1-9-18(40-22(30,31)32)17(19(25)26)37(33-9)15-6-11(21(27,28)29)16(7-13(15)24)41-8-10-12(23)4-3-5-14(10)38-20(39)36(2)34-35-38/h3-7,19H,8H2,1-2H3 | ARNBRLBYYKVOQL-UHFFFAOYSA-N | CN1N=NN(C1=O)C1=C(CSC2=C(C=C(N3N=C(C)C(OC(F)(F)F)=C3C(F)F)C(Cl)=C2)C(F)(F)F)C(Br)=CC=C1 | C22H14BrClF8N6O2S | null | null | 1-{3-bromo-2-[({5-chloro-4-[5-(difluoromethyl)-3-methyl-4-(trifluoromethoxy)-1H-pyrazol-1-yl]-2-(trifluoromethyl)phenyl}sulfanyl)methyl]phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C20H20F7N3O3S/c1-32-16-13(20(25,26)27)7-6-12(15(16)21)17(31)30(34-10-11-4-2-3-5-11)18-29-28-14(33-18)8-9-19(22,23)24/h6-7,11H,2-5,8-10H2,1H3 | ARNDRTLYKSKASD-UHFFFAOYSA-N | COC1=C(C=CC(C(=O)N(SCC2CCCC2)C2=NN=C(CCC(F)(F)F)O2)=C1F)C(F)(F)F | C20H20F7N3O3S | COC1=C(C=CC(C(=O)N(SCC2CCCC2)C2=NN=C(CCC(F)(F)F)O2)=C1F)C(F)(F)F | null | N-[(cyclopentylmethyl)sulfanyl]-2-fluoro-3-methoxy-4-(trifluoromethyl)-N-[5-(3,3,3-trifluoropropyl)-1,3,4-oxadiazol-2-yl]benzamide | null | null | null |
InChI=1S/C54H86O3/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-38-46-55-53(47-56-49(3)39-31-26-24-22-20-17-15-13-11-9-7-5-2)48-57-54(50-40-32-28-33-41-50,51-42-34-29-35-43-51)52-44-36-30-37-45-52/h28-30,32-37,40-45,49,53H,4-27,31,38-39,46-48H2,1-3H3/t49-,53-/m1/s1 | ARNLPENGYJJWRS-CTUJVVAHSA-N | CCCCCCCCCCCCCCCCO[C@H](CO[C@H](C)CCCCCCCCCCCCCC)COC(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 | C54H86O3 | CCCCCCCCCCCCCCCCOC(COC(C)CCCCCCCCCCCCCC)COC(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 | null | {[(2R)-3-[(2R)-hexadecan-2-yloxy]-2-(hexadecyloxy)propoxy]diphenylmethyl}benzene | null | null | null |
InChI=1S/C25H30O3/c1-7-27-23(26)19-10-8-18(9-11-19)14-17(2)20-12-13-22-21(15-20)24(3,4)16-25(5,6)28-22/h8-15H,7,16H2,1-6H3/b17-14+ | ARNQWBMNWVAXTH-SAPNQHFASA-N | CCOC(=O)C1=CC=C(C=C1)/C=C(\C)/C2=CC3=C(C=C2)OC(CC3(C)C)(C)C | C25H30O3 | CCOC(=O)C1=CC=C(C=C1)C=C(C)C2=CC3=C(C=C2)OC(CC3(C)C)(C)C | ethyl 4-[(E)-2-(2,2,4,4-tetramethyl-3H-chromen-6-yl)prop-1-enyl]benzoate | ethyl 4-[(1E)-2-(2,2,4,4-tetramethyl-3,4-dihydro-2H-1-benzopyran-6-yl)prop-1-en-1-yl]benzoate | null | null | null |
InChI=1S/C24H29N3O6S/c1-26-22(24(32-4)16-33-17-24)13-23(25-26)34(28,29)27(14-18-5-9-20(30-2)10-6-18)15-19-7-11-21(31-3)12-8-19/h5-13H,14-17H2,1-4H3 | ARNRMOXKKVMJPS-UHFFFAOYSA-N | CN1C(=CC(=N1)S(=O)(=O)N(CC2=CC=C(C=C2)OC)CC3=CC=C(C=C3)OC)C4(COC4)OC | C24H29N3O6S | CN1C(=CC(=N1)S(=O)(=O)N(CC2=CC=C(C=C2)OC)CC3=CC=C(C=C3)OC)C4(COC4)OC | 5-(3-methoxyoxetan-3-yl)-N,N-bis[(4-methoxyphenyl)methyl]-1-methylpyrazole-3-sulfonamide | 5-(3-methoxyoxetan-3-yl)-N,N-bis[(4-methoxyphenyl)methyl]-1-methyl-1H-pyrazole-3-sulfonamide | null | null | null |
InChI=1S/C85H127N19O20S/c1-12-48(10)69(86)82(121)101-64(42-105)79(118)103-70(47(8)9)83(122)99-60(38-51-26-28-53(106)29-27-51)72(111)91-41-67(107)104-33-19-25-66(104)81(120)98-59(35-45(4)5)76(115)95-58(34-44(2)3)75(114)93-56(24-18-32-89-85(87)88)73(112)97-62(39-52-40-90-55-23-17-16-22-54(52)55)78(117)94-57(30-31-68(108)... | AIVZMVTYCVZCLA-BYTIXTAVSA-N | CC[C@H](C)[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(O)=O | C85H127N19O20S | null | null | (2S)-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-amino-3-methylpentanamido]-3-hydroxypropanamido]-3-methylbutanamido]-3-(4-hydroxyphenyl)propanamido]acetyl}pyrrolidin-2-yl]formamido}-4-methylpentanamido]-4-methylpentanamido]-5-carbamimidamidopentanami... | null | null | null |
InChI=1S/C28H24N2O4S2/c1-20-13-15-23(16-14-20)36(33,34)30(22-11-7-4-8-12-22)28-27(21-9-5-3-6-10-21)25-19-24(35(2,31)32)17-18-26(25)29-28/h3-19,29H,1-2H3 | AIWAXAAPYLQOJS-UHFFFAOYSA-N | CC1=CC=C(C=C1)[S](=O)(=O)N(C1=C(C2=CC(=CC=C2N1)[S](C)(=O)=O)C1=CC=CC=C1)C1=CC=CC=C1 | C28H24N2O4S2 | null | null | N-(5-methanesulfonyl-3-phenyl-1H-indol-2-yl)-4-methyl-N-phenylbenzene-1-sulfonamide | null | null | null |
InChI=1S/4C3H9N.2Cl.Ni/c4*1-2-3-4;;;/h4*2-4H2,1H3;;;/q;;;;2*-1;+2 | AIWDLHAQHJWJKW-UHFFFAOYSA-N | CCC[NH2][Ni++]([Cl-])([Cl-])([NH2]CCC)([NH2]CCC)[NH2]CCC | C12H36Cl2N4Ni | null | null | null | null | null | null |
InChI=1S/C15H18Cl2N2O.HNO3/c1-2-3-8-20-15(10-19-7-6-18-11-19)13-9-12(16)4-5-14(13)17;2-1(3)4/h4-7,9,11,15H,2-3,8,10H2,1H3;(H,2,3,4) | AIWIFLXKOOBFKP-UHFFFAOYSA-N | O[N](=O)=O.CCCCOC(CN1C=CN=C1)C1=C(Cl)C=CC(Cl)=C1 | C15H19Cl2N3O4 | null | null | 1-[2-butoxy-2-(2,5-dichlorophenyl)ethyl]-1H-imidazole; nitric acid | null | null | null |
InChI=1S/C19H10Cl2N2O3/c20-12-6-5-9(7-13(12)21)15-11(8-22)18(23)26-17-10-3-1-2-4-14(10)25-19(24)16(15)17/h1-7,15H,23H2 | AIWKGPDVGPWXCW-UHFFFAOYSA-N | C1=CC=C2C(=C1)C3=C(C(C(=C(O3)N)C#N)C4=CC(=C(C=C4)Cl)Cl)C(=O)O2 | C19H10Cl2N2O3 | C1=CC=C2C(=C1)C3=C(C(C(=C(O3)N)C#N)C4=CC(=C(C=C4)Cl)Cl)C(=O)O2 | 2-amino-4-(3,4-dichlorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile | 2-amino-4-(3,4-dichlorophenyl)-5-oxo-4H,5H-pyrano[3,2-c]chromene-3-carbonitrile | {"alternativeParents":["CHEMONTID:0003410","CHEMONTID:0002564","CHEMONTID:0000481","CHEMONTID:0001030","CHEMONTID:0003891","CHEMONTID:0004144","CHEMONTID:0000050","CHEMONTID:0001168","CHEMONTID:0004140","CHEMONTID:0000362","CHEMONTID:0004557","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0000469","CHEMONTID:000415... | null | null |
InChI=1S/C91H156N30O23/c1-13-50(10)71(87(142)120-68(44-123)86(141)112-60(29-31-70(125)126)78(133)109-57(25-19-33-102-89(95)96)76(131)108-58(26-20-34-103-90(97)98)77(132)119-67(41-54-42-101-45-105-54)84(139)113-61(88(143)144)27-21-35-104-91(99)100)121-85(140)65(39-49(8)9)115-72(127)51(11)106-75(130)56(24-17-18-32-92)110... | AIWMLOIWLDDYGR-RYNDZDGSSA-N | CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C... | C91H156N30O23 | null | null | (2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-4-methylpentanamido]-4-carbamoylbutanamido]-3-phenylpropanamido]-4-methylpentanamido]propanamido]-4-methylpentanamido]hexanamido]propanamido]-4-me... | null | null | null |
InChI=1S/C22H16Cl2F3N5O3/c1-12-4-3-5-17(32-21(33)31(2)29-30-32)15(12)11-34-19-8-13(6-7-28-19)20-16(24)9-14(23)10-18(20)35-22(25,26)27/h3-10H,11H2,1-2H3 | AIWOMRPAMIWZKL-UHFFFAOYSA-N | CN1N=NN(C1=O)C1=C(COC2=CC(=CC=N2)C2=C(OC(F)(F)F)C=C(Cl)C=C2Cl)C(C)=CC=C1 | C22H16Cl2F3N5O3 | null | null | 1-{2-[({4-[2,4-dichloro-6-(trifluoromethoxy)phenyl]pyridin-2-yl}oxy)methyl]-3-methylphenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C16H15FN2O6S2/c1-19-15(20)11(12(14(18-19)23-2)25-27(4,21)22)10-8-6-5-7-9(17)13(8)26-16(10)24-3/h5-7H,1-4H3 | AIWQAZYWPZUPGH-UHFFFAOYSA-N | COC1=C(C2=CC=CC(F)=C2S1)C1=C(O[S](C)(=O)=O)C(OC)=NN(C)C1=O | C16H15FN2O6S2 | null | null | 5-(7-fluoro-2-methoxy-1-benzothiophen-3-yl)-3-methoxy-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl methanesulfonate | null | null | null |
InChI=1S/C45H85N19O16/c1-22(56-41(77)30(20-66)63-42(78)33(48)24(3)68)34(70)55-18-32(69)58-25(12-8-16-53-44(49)50)36(72)59-26(10-4-6-14-46)37(73)61-28(13-9-17-54-45(51)52)38(74)60-27(11-5-7-15-47)39(75)62-29(19-65)40(76)57-23(2)35(71)64-31(21-67)43(79)80/h22-31,33,65-68H,4-21,46-48H2,1-3H3,(H,55,70)(H,56,77)(H,57,76)(H,... | AIWRTUMWSIEVBM-CKHVTFLBSA-N | C[C@@H](O)[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(O)=O | C45H85N19O16 | null | null | (2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-3-hydroxypropanamido]propanamido]acetamido}-5-carbamimidamidopentanamido]hexanamido]-5-carbamimidamidopentanamido]hexanamido]-3-hydroxypropanamido]propanamido]-3-hydroxypropanoic acid | null | null | null |
InChI=1S/C8H17NO2/c1-11-7-6-9-4-2-8(10)3-5-9/h8,10H,2-7H2,1H3 | AIWUZVDERRAYFV-UHFFFAOYSA-N | COCCN1CCC(O)CC1 | C8H17NO2 | COCCN1CCC(CC1)O | 1-(2-methoxyethyl)piperidin-4-ol | 1-(2-methoxyethyl)piperidin-4-ol | {"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002239","CHEMONTID:0001661","CHEMONTID:0001167","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0004150"],"substituents":["Piperidine","Secondary alcohol","Tertiary amine","Tertiary aliphatic amine","Dialkyl ether","Ether","Azacycle","Organic oxygen compound"... | {"jp":1,"us":6} | null |
InChI=1S/C18H23F6N5O5S/c1-16(3-5-27(6-4-16)15(31)34-14(17(19,20)21)18(22,23)24)26-13(30)11-9-28-7-8-29(35(2,32)33)10-12(28)25-11/h9,14H,3-8,10H2,1-2H3,(H,26,30) | AIWWKHGMNCNFSX-UHFFFAOYSA-N | CC1(CCN(CC1)C(=O)OC(C(F)(F)F)C(F)(F)F)NC(=O)C1=CN2CCN(CC2=N1)[S](C)(=O)=O | C18H23F6N5O5S | CC1(CCN(CC1)C(=O)OC(C(F)(F)F)C(F)(F)F)NC(=O)C1=CN2CCN(CC2=N1)S(C)(=O)=O | 1,1,1,3,3,3-hexafluoropropan-2-yl 4-methyl-4-[(7-methylsulfonyl-6,8-dihydro-5~{H}-imidazo[1,2-a]pyrazine-2-carbonyl)amino]piperidine-1-carboxylate | 1,1,1,3,3,3-hexafluoropropan-2-yl 4-{7-methanesulfonyl-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-amido}-4-methylpiperidine-1-carboxylate | null | null | null |
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