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/C21H17F4NO2/c22-19-15(6-3-7-16(19)20(27)28)18-10-12-8-9-13(21(23,24)25)11-17(12)26(18)14-4-1-2-5-14/h3,6-11,14H,1-2,4-5H2,(H,27,28) | ABBXHPYLJBXWJO-UHFFFAOYSA-N | OC(=O)C1=CC=CC(C2=CC3=CC=C(C=C3N2C2CCCC2)C(F)(F)F)=C1F | C21H17F4NO2 | null | null | 3-[1-cyclopentyl-6-(trifluoromethyl)-1H-indol-2-yl]-2-fluorobenzoic acid | null | null | null |
InChI=1S/C16H39NO2Si3/c1-20(2,3)18-22(7,19-21(4,5)6)15-11-14-17-16-12-9-8-10-13-16/h16-17H,8-15H2,1-7H3 | ABBXXPURBXETAK-UHFFFAOYSA-N | C[Si](C)(C)O[Si](C)(CCCNC1CCCCC1)O[Si](C)(C)C | C16H39NO2Si3 | C[Si](C)(C)O[Si](C)(CCCNC1CCCCC1)O[Si](C)(C)C | N-[3-[methyl-bis(trimethylsilyloxy)silyl]propyl]cyclohexanamine | {5,7,7-trimethyl-5-[(trimethylsilyl)oxy]-6-oxa-1-aza-5,7-disilaoctan-1-yl}cyclohexane | {"alternativeParents":["CHEMONTID:0002674","CHEMONTID:0004479","CHEMONTID:0003998","CHEMONTID:0002228","CHEMONTID:0004557","CHEMONTID:0004603","CHEMONTID:0004150"],"directParent":"CHEMONTID:0004446","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic homomonocyclic compounds","subclass"... | null | null |
InChI=1S/C23H20O2S2/c24-20(14-12-18-8-3-1-4-9-18)22(23-26-16-7-17-27-23)21(25)15-13-19-10-5-2-6-11-19/h1-6,8-15H,7,16-17H2/b14-12+,15-13+ | ABBZAJLJAZYUMK-QUMQEAAQSA-N | C1CSC(=C(C(=O)/C=C/C2=CC=CC=C2)C(=O)/C=C/C3=CC=CC=C3)SC1 | C23H20O2S2 | C1CSC(=C(C(=O)C=CC2=CC=CC=C2)C(=O)C=CC3=CC=CC=C3)SC1 | (1E,6E)-4-(1,3-dithian-2-ylidene)-1,7-diphenylhepta-1,6-diene-3,5-dione | null | {"alternativeParents":["CHEMONTID:0000476","CHEMONTID:0000037","CHEMONTID:0004020","CHEMONTID:0001863","CHEMONTID:0001363","CHEMONTID:0000275","CHEMONTID:0000118","CHEMONTID:0001168","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002651","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul... | null | null |
InChI=1S/C21H14ClF6N3O2/c1-29-19(33)17-12(5-4-6-13(17)22)18(32)30-16-9-11(20(24,25)21(26,27)28)10-31(16)15-8-3-2-7-14(15)23/h2-10H,1H3,(H,29,33)(H,30,32) | ABCBUFUSDSIYQF-UHFFFAOYSA-N | CNC(=O)C1=C(C=CC=C1Cl)C(=O)NC1=CC(=CN1C1=C(F)C=CC=C1)C(F)(F)C(F)(F)F | C21H14ClF6N3O2 | CNC(=O)C1=C(C=CC=C1Cl)C(=O)NC1=CC(=CN1C1=C(F)C=CC=C1)C(F)(F)C(F)(F)F | null | 3-chloro-N1-[1-(2-fluorophenyl)-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrrol-2-yl]-N2-methylbenzene-1,2-dicarboxamide | null | null | null |
InChI=1S/C22H15F3O2/c1-15(26)19-13-10-17-6-2-3-7-20(17)21(19)27-14-4-5-16-8-11-18(12-9-16)22(23,24)25/h2-3,6-13H,14H2,1H3 | ABCHHLBCUBXVBU-UHFFFAOYSA-N | CC(=O)C1=C(OCC#CC2=CC=C(C=C2)C(F)(F)F)C2=C(C=CC=C2)C=C1 | C22H15F3O2 | null | null | 1-[1-({3-[4-(trifluoromethyl)phenyl]prop-2-yn-1-yl}oxy)naphthalen-2-yl]ethan-1-one | null | null | null |
InChI=1S/C47H76N12O12S2/c1-7-25(4)39(59-44(67)35(23-72)58-43(66)33(20-36(49)61)55-42(65)32(18-24(2)3)56-45(68)38(50)26(5)60)46(69)52-22-37(62)53-31(15-17-73-6)41(64)54-30(14-10-11-16-48)40(63)57-34(47(70)71)19-27-21-51-29-13-9-8-12-28(27)29/h8-9,12-13,21,24-26,30-35,38-39,51,60,72H,7,10-11,14-20,22-23,48,50H2,1-6H3,(H2... | ABCLJHHDHJHVPM-VLLJFCAGSA-N | CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O | C47H76N12O12S2 | null | null | (2S)-2-[(2S)-6-amino-2-[(2S)-2-{2-[(2S,3S)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-4-methylpentanamido]-3-carbamoylpropanamido]-3-sulfanylpropanamido]-3-methylpentanamido]acetamido}-4-(methylsulfanyl)butanamido]hexanamido]-3-(1H-indol-3-yl)propanoic acid | null | null | null |
InChI=1S/C19H19BrN2O2/c20-14-10-21-19(22-11-14)24-17-6-2-5-15-16(23)9-13(18(15)17)4-1-3-12-7-8-12/h2,5-6,10-13H,1,3-4,7-9H2 | ABCNICUEGISQFV-UHFFFAOYSA-N | BrC1=CN=C(OC2=C3C(CCCC4CC4)CC(=O)C3=CC=C2)N=C1 | C19H19BrN2O2 | null | null | 4-[(5-bromopyrimidin-2-yl)oxy]-3-(3-cyclopropylpropyl)-2,3-dihydro-1H-inden-1-one | null | null | null |
InChI=1S/C12H8N2O5/c15-10(12(18)19)14-8-7-4-2-1-3-6(7)5-13-9(8)11(16)17/h1-5H,(H,14,15)(H,16,17)(H,18,19) | ABCRDMOCPVCVGI-UHFFFAOYSA-N | OC(=O)C(=O)NC1=C(N=CC2=C1C=CC=C2)C(O)=O | C12H8N2O5 | OC(=O)C(=O)NC1=C(N=CC2=C1C=CC=C2)C(O)=O | 4-(oxaloamino)isoquinoline-3-carboxylic acid | 4-(carboxyformamido)isoquinoline-3-carboxylic acid | {"alternativeParents":["CHEMONTID:0000060","CHEMONTID:0002414","CHEMONTID:0003282","CHEMONTID:0002448","CHEMONTID:0003890","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0001137","CHEMONTID:0001205","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0002566","... | {"ep":1,"jp":1,"us":1,"wo":1} | null |
InChI=1S/C14H8F2N6O/c1-8-7-22(21-20-8)13-11(16)2-10(15)3-12(13)23-14-18-5-9(4-17)6-19-14/h2-3,5-7H,1H3 | ABCRQOHTAOVDSV-UHFFFAOYSA-N | CC1=CN(N=N1)C1=C(OC2=NC=C(C=N2)C#N)C=C(F)C=C1F | C14H8F2N6O | null | null | 2-[3,5-difluoro-2-(4-methyl-1H-1,2,3-triazol-1-yl)phenoxy]pyrimidine-5-carbonitrile | null | null | null |
InChI=1S/C34H38ClN3O7/c1-37(2)28-22-13-19-12-21-25(29(40)24(19)31(42)34(22,45)32(43)26(30(28)41)33(36)44)23(39)14-20(27(21)35)16-38(15-18-8-9-18)11-10-17-6-4-3-5-7-17/h3-7,14,18-19,22,28,39,41-42,45H,8-13,15-16H2,1-2H3,(H2,36,44)/t19-,22-,28-,34-/m0/s1 | ABCUFHLODYYVBM-LZRHTIAZSA-N | [H][C@@]12CC3=C(Cl)C(CN(CCC4=CC=CC=C4)CC4CC4)=CC(O)=C3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2 | C34H38ClN3O7 | null | null | (4S,4aS,5aR,12aS)-7-chloro-8-{[(cyclopropylmethyl)(2-phenylethyl)amino]methyl}-4-(dimethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide | null | {"us":2} | null |
InChI=1S/C20H25NO5/c1-6-25-19(23)16-12(4)21-13(5)17(20(24)26-7-2)18(16)14-8-9-15(22)11(3)10-14/h8-10,18,21-22H,6-7H2,1-5H3 | ABCUKHMZBDLEAF-UHFFFAOYSA-N | CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(C)=C(O)C=C1)C(=O)OCC | C20H25NO5 | null | null | 3,5-diethyl 4-(4-hydroxy-3-methylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate | null | null | null |
InChI=1S/C11H13Cl3O4/c1-4-17-7(15)10-5(9(10,2)3)6(11(12,13)14)18-8(10)16/h5-6H,4H2,1-3H3/t5-,6-,10-/m1/s1 | ABCUPIFJNBDJMS-DSCNWMQBSA-N | [H][C@]12[C@@H](OC(=O)[C@@]1(C(=O)OCC)C2(C)C)C(Cl)(Cl)Cl | C11H13Cl3O4 | [H]C12C(OC(=O)C1(C(=O)OCC)C2(C)C)C(Cl)(Cl)Cl | ethyl (1R,4R,5R)-6,6-dimethyl-2-oxo-4-(trichloromethyl)-3-oxabicyclo[3.1.0]hexane-1-carboxylate | ethyl (1R,4R,5R)-6,6-dimethyl-2-oxo-4-(trichloromethyl)-3-oxabicyclo[3.1.0]hexane-1-carboxylate | {"alternativeParents":["CHEMONTID:0002012","CHEMONTID:0001245","CHEMONTID:0000346","CHEMONTID:0002524","CHEMONTID:0001967","CHEMONTID:0001238","CHEMONTID:0004140","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:0001026"],"directParent":"CHEMONTID:0001244","intermediateNodes":[... | null | null |
InChI=1S/C23H24F2O3S/c1-5-14-11-15(16-8-6-7-9-18(16)28-22(24)25)10-13(2)19(14)20-17(26)12-29-23(3,4)21(20)27/h6-11,22,27H,5,12H2,1-4H3 | ABCWAVOEJPOWAG-UHFFFAOYSA-N | CCC1=C(C(C)=CC(=C1)C1=C(OC(F)F)C=CC=C1)C1=C(O)C(C)(C)SCC1=O | C23H24F2O3S | null | null | 4-[2'-(difluoromethoxy)-3-ethyl-5-methyl-[1,1'-biphenyl]-4-yl]-5-hydroxy-6,6-dimethyl-3,6-dihydro-2H-thiopyran-3-one | null | null | null |
InChI=1S/C14H15N2OS.HI/c1-17-13-8-6-12(7-9-13)14(18-2)15-16-10-4-3-5-11-16;/h3-11H,1-2H3;1H/q+1;/p-1/b15-14+; | ABCWSTGURVPDMN-WPDLWGESSA-M | [I-].COC1=CC=C(C=C1)C(\SC)=N/[N+]1=CC=CC=C1 | C14H15IN2OS | null | null | 1-[(E)-[(4-methoxyphenyl)(methylsulfanyl)methylidene]amino]pyridin-1-ium iodide | null | null | null |
InChI=1S/C47H71N13O11S/c1-26(2)16-33(55-40(63)31(49)13-14-39(61)62)42(65)57-35(18-28-10-6-5-7-11-28)44(67)54-32(12-8-9-15-48)41(64)58-36(19-29-21-50-24-52-29)46(69)59-37(20-30-22-51-25-53-30)45(68)56-34(17-27(3)4)43(66)60-38(23-72)47(70)71/h5-7,10-11,21-22,24-27,31-38,72H,8-9,12-20,23,48-49H2,1-4H3,(H,50,52)(H,51,53)(H... | ABCXAWFLMHOXHK-QSVFAHTRSA-N | CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC2=CN=CN2)C(=O)N[C@@H](CC3=CN=CN3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)O)NC(=O)[C@H](CCC(=O)O)N | C47H71N13O11S | CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCCCN)C(=O)NC(CC2=CN=CN2)C(=O)NC(CC3=CN=CN3)C(=O)NC(CC(C)C)C(=O)NC(CS)C(=O)O)NC(=O)C(CCC(=O)O)N | (4S)-4-amino-5-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-y... | null | {"alternativeParents":["CHEMONTID:0004321","CHEMONTID:0004311","CHEMONTID:0004323","CHEMONTID:0004329","CHEMONTID:0004148","CHEMONTID:0002309","CHEMONTID:0004313","CHEMONTID:0000188","CHEMONTID:0001227","CHEMONTID:0000489","CHEMONTID:0001096","CHEMONTID:0000346","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:000417... | null | null |
InChI=1S/C17H18BrN3O2S/c1-5-9-7-6-8-10-11(9)12(17(24-4)20(10)2)13-14(22)15(18)19-21(3)16(13)23/h6-8,22H,5H2,1-4H3 | ABCYTUSPWGMNRS-UHFFFAOYSA-N | CCC1=C2C(=CC=C1)N(C)C(SC)=C2C1=C(O)C(Br)=NN(C)C1=O | C17H18BrN3O2S | null | null | 6-bromo-4-[4-ethyl-1-methyl-2-(methylsulfanyl)-1H-indol-3-yl]-5-hydroxy-2-methyl-2,3-dihydropyridazin-3-one | null | null | null |
InChI=1S/C33H23BrF2N6O2S2/c1-17-27(30(43)41(39-17)32-37-25(15-45-32)21-7-3-5-9-23(21)35)29(19-11-13-20(34)14-12-19)28-18(2)40-42(31(28)44)33-38-26(16-46-33)22-8-4-6-10-24(22)36/h3-16,29,43-44H,1-2H3 | ABDBALUKCYNCFD-UHFFFAOYSA-N | CC1=NN(C2=NC(=CS2)C2=C(F)C=CC=C2)C(O)=C1C(C1=C(O)N(N=C1C)C1=NC(=CS1)C1=C(F)C=CC=C1)C1=CC=C(Br)C=C1 | C33H23BrF2N6O2S2 | null | null | 4-[(4-bromophenyl)({1-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]-5-hydroxy-3-methyl-1H-pyrazol-4-yl})methyl]-1-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]-3-methyl-1H-pyrazol-5-ol | null | null | null |
InChI=1S/C50H86N12O11S2/c1-8-30(4)41(62-48(70)39(28-40(54)63)59-43(65)33(53)20-24-74-6)49(71)61-37(26-29(2)3)46(68)56-34(18-12-14-22-51)45(67)60-38(27-32-16-10-9-11-17-32)47(69)57-35(21-25-75-7)44(66)55-31(5)42(64)58-36(50(72)73)19-13-15-23-52/h9-11,16-17,29-31,33-39,41H,8,12-15,18-28,51-53H2,1-7H3,(H2,54,63)(H,55,66)(... | ABDBNCUZPJRXBQ-XWDFYABPSA-N | CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CCSC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(O)=O | C50H86N12O11S2 | null | null | (2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-amino-4-(methylsulfanyl)butanamido]-3-carbamoylpropanamido]-3-methylpentanamido]-4-methylpentanamido]hexanamido]-3-phenylpropanamido]-4-(methylsulfanyl)butanamido]propanamido]hexanoic acid | null | null | null |
InChI=1S/C30H24Cl2F3N5O6S2/c1-14(41)39-13-17(42)11-22(39)26(43)45-27(28(47)48-18-5-3-2-4-6-18)46-29(44)37-25-23(15-7-8-15)21(12-36)38-40(25)24-19(31)9-16(10-20(24)32)30(33,34)35/h2-6,9-10,15,17,22,27,42H,7-8,11,13H2,1H3,(H,37,44)/t17-,22+,27?/m1/s1 | ABDDYKZSIJIQHT-VZUMSWISSA-N | CC(=O)N1C[C@H](O)C[C@H]1C(=O)OC(OC(=O)NC1=C(C2CC2)C(=NN1C1=C(Cl)C=C(C=C1Cl)C(F)(F)F)C#N)C(=S)SC1=CC=CC=C1 | C30H24Cl2F3N5O6S2 | null | null | 1-[({3-cyano-4-cyclopropyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl}carbamoyl)oxy]-2-(phenylsulfanyl)-2-sulfanylideneethyl (2S,4R)-1-acetyl-4-hydroxypyrrolidine-2-carboxylate | null | null | null |
InChI=1S/C10H10O4/c1-7(12)14-6-8-2-3-10(13)9(4-8)5-11/h2-5,13H,6H2,1H3 | ABDFNKIESMYSDT-UHFFFAOYSA-N | CC(=O)OCC1=CC(C=O)=C(O)C=C1 | C10H10O4 | CC(=O)OCc1ccc(O)c(C=O)c1 | (3-formyl-4-hydroxyphenyl)methyl acetate | (3-formyl-4-hydroxyphenyl)methyl acetate | {"alternativeParents":["CHEMONTID:0003978","CHEMONTID:0000321","CHEMONTID:0004646","CHEMONTID:0003889","CHEMONTID:0001238","CHEMONTID:0001137","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001097","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic co... | null | null |
InChI=1S/C9H24PSi2.Li/c1-10(2)9(11(3,4)5)12(6,7)8;/h1-8H3; | ABDHUGZBRNZDQH-UHFFFAOYSA-N | [Li]C(P(C)C)([Si](C)(C)C)[Si](C)(C)C | C9H24LiPSi2 | [Li]C(P(C)C)([Si](C)(C)C)[Si](C)(C)C | null | [lithiobis(trimethylsilyl)methyl]dimethylphosphane | null | null | null |
InChI=1S/C46H65N11O13/c1-24(2)37(45(69)51-25(3)39(63)53-31(40(64)50-23-36(61)62)20-27-12-7-5-8-13-27)56-46(70)38(26(4)58)57-44(68)32(21-28-14-9-6-10-15-28)54-43(67)33(22-35(48)60)55-42(66)30(17-18-34(47)59)52-41(65)29-16-11-19-49-29/h5-10,12-15,24-26,29-33,37-38,49,58H,11,16-23H2,1-4H3,(H2,47,59)(H2,48,60)(H,50,64)(H,5... | ABDJNOLFFJPTNT-YVIOIPOTSA-N | CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NCC(O)=O | C46H65N11O13 | null | null | 2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-3-carbamoyl-2-[(2S)-4-carbamoyl-2-{[(2S)-pyrrolidin-2-yl]formamido}butanamido]propanamido]-3-phenylpropanamido]-3-hydroxybutanamido]-3-methylbutanamido]propanamido]-3-phenylpropanamido]acetic acid | null | null | null |
InChI=1S/C17H28O7/c1-2-3-4-5-6-7-8-9-10-13(19)23-11-12(18)16-14(20)15(21)17(22)24-16/h12,16,18,20-21H,2-11H2,1H3/t12-,16+/m0/s1 | ABDLOLPBDSNQHY-BLLLJJGKSA-N | [H][C@@]1(OC(=O)C(O)=C1O)[C@@H](O)COC(=O)CCCCCCCCCC | C17H28O7 | CCCCCCCCCCC(=O)OC[C@H](O)[C@H]1OC(=O)C(O)=C1O | [(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] undecanoate | (2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2,5-dihydrofuran-2-yl]-2-hydroxyethyl undecanoate | {"alternativeParents":["CHEMONTID:0000346","CHEMONTID:0002223","CHEMONTID:0003889","CHEMONTID:0003626","CHEMONTID:0001661","CHEMONTID:0000050","CHEMONTID:0000131","CHEMONTID:0004140","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0000324","intermediateNodes":[],"kingdom":"CHEMONT... | null | null |
InChI=1S/C17H9ClF3N5O3/c18-11-1-9(4-22)2-12(3-11)29-13-14(17(19,20)21)25-8-26(16(13)28)6-10-5-23-7-24-15(10)27/h1-3,5,7-8H,6H2,(H,23,24,27) | ABDQVKBQTNMHEA-UHFFFAOYSA-N | C1=C(C=C(C=C1OC2=C(N=CN(C2=O)CC3=CN=CNC3=O)C(F)(F)F)Cl)C#N | C17H9ClF3N5O3 | C1=C(C=C(C=C1OC2=C(N=CN(C2=O)CC3=CN=CNC3=O)C(F)(F)F)Cl)C#N | 3-chloro-5-[6-oxo-1-[(6-oxo-1H-pyrimidin-5-yl)methyl]-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile | 3-chloro-5-({6-oxo-1-[(6-oxo-1,6-dihydropyrimidin-5-yl)methyl]-4-(trifluoromethyl)-1,6-dihydropyrimidin-5-yl}oxy)benzonitrile | {"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0001530","CHEMONTID:0000291","CHEMONTID:0001099","CHEMONTID:0001030","CHEMONTID:0002202","CHEMONTID:0004144","CHEMONTID:0000160","CHEMONTID:0000362","CHEMONTID:0004139","CHEMONTID:0004150","CHEMONTID:0003940","CHEMONTID:000... | {"jp":3,"wo":1,"cn":1,"us":3} | null |
InChI=1S/C15H10N6O2/c1-10-5-17-15(18-6-10)23-13-3-2-11(4-16)20-14(13)21-7-12(8-22)19-9-21/h2-3,5-9H,1H3 | ABDSUCGYDDYVJG-UHFFFAOYSA-N | CC1=CN=C(OC2=C(N=C(C=C2)C#N)N2C=NC(C=O)=C2)N=C1 | C15H10N6O2 | null | null | 6-(4-formyl-1H-imidazol-1-yl)-5-[(5-methylpyrimidin-2-yl)oxy]pyridine-2-carbonitrile | null | null | null |
InChI=1S/C28H28N4O/c1-17-14-20(12-13-29-17)27-31-24(19-8-5-4-6-9-19)22-10-7-11-23-18(2)25-21(16-30-33-25)15-28(23,3)26(22)32-27/h4-6,8-9,12-14,16,18,23H,7,10-11,15H2,1-3H3/t18-,23-,28-/m1/s1 | ABDWNMMJOZMHME-GSDGAUQMSA-N | [H][C@]12CCCC3=C(N=C(N=C3[C@]1(C)CC1=C(ON=C1)[C@@H]2C)C1=CC=NC(C)=C1)C1=CC=CC=C1 | C28H28N4O | null | null | (1R,11R,12R)-1,12-dimethyl-4-(2-methylpyridin-4-yl)-6-phenyl-14-oxa-3,5,15-triazatetracyclo[9.7.0.0²,⁷.0¹³,¹⁷]octadeca-2,4,6,13(17),15-pentaene | null | null | null |
InChI=1S/C14H12Br2N6O/c1-7-4-18-14(19-5-7)23-10-9(3)8(2)6-17-11(10)22-13(16)20-12(15)21-22/h4-6H,1-3H3 | ABDWVDFOWTXCJW-UHFFFAOYSA-N | CC1=CN=C(OC2=C(N=CC(C)=C2C)N2N=C(Br)N=C2Br)N=C1 | C14H12Br2N6O | null | null | 2-{[2-(3,5-dibromo-1H-1,2,4-triazol-1-yl)-4,5-dimethylpyridin-3-yl]oxy}-5-methylpyrimidine | null | null | null |
InChI=1S/C13H20FNO4S/c1-4-18-13(19-5-2)10-15(20(3,16)17)12-9-7-6-8-11(12)14/h6-9,13H,4-5,10H2,1-3H3 | ABDYAYLETDTZQU-UHFFFAOYSA-N | CCOC(CN(C1=C(F)C=CC=C1)[S](C)(=O)=O)OCC | C13H20FNO4S | CCOC(CN(C1=CC=CC=C1F)S(=O)(=O)C)OCC | N-(2,2-diethoxyethyl)-N-(2-fluorophenyl)methanesulfonamide | N-(2,2-diethoxyethyl)-N-(2-fluorophenyl)methanesulfonamide | {"alternativeParents":["CHEMONTID:0001100","CHEMONTID:0001585","CHEMONTID:0004439","CHEMONTID:0001031","CHEMONTID:0003137","CHEMONTID:0001656","CHEMONTID:0004557","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000038","intermediateNodes":[],"kingdom":"CHEMONT... | null | null |
InChI=1S/C21H21F3N8OS2/c1-12-5-4-6-16(32-20(33)31(2)29-30-32)15(12)11-35-19(21(22,23)24)28-27-18(34-3)17-14(13-7-8-13)9-10-25-26-17/h4-6,9-10,13H,7-8,11H2,1-3H3 | ABDYKRCZHRWJKG-UHFFFAOYSA-N | CSC(=NN=C(SCC1=C(C=CC=C1C)N1N=NN(C)C1=O)C(F)(F)F)C1=C(C=CN=N1)C1CC1 | C21H21F3N8OS2 | null | null | 1-(2-{[(1-{2-[(4-cyclopropylpyridazin-3-yl)(methylsulfanyl)methylidene]hydrazin-1-ylidene}-2,2,2-trifluoroethyl)sulfanyl]methyl}-3-methylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C30H37F3N6O3S/c1-3-5-13-39(43(40,41)20-30(32,33)19-31)15-14-38-18-25(23-10-11-26-24(17-23)12-16-42-26)27(29-34-36-37-35-29)28(38)22-8-6-21(4-2)7-9-22/h6-12,16-17,25,27-28H,3-5,13-15,18-20H2,1-2H3,(H,34,35,36,37)/t25-,27-,28+/m1/s1 | ABDYYPJSBYUIPR-KZQOYIJHSA-N | CCCCN(CCN1C[C@@H]([C@H]([C@@H]1C1=CC=C(CC)C=C1)C1=NN=NN1)C1=CC=C2OC=CC2=C1)[S](=O)(=O)CC(F)(F)CF | C30H37F3N6O3S | null | null | N-{2-[(2R,3R,4S)-4-(1-benzofuran-5-yl)-2-(4-ethylphenyl)-3-(1H-1,2,3,4-tetrazol-5-yl)pyrrolidin-1-yl]ethyl}-N-butyl-2,2,3-trifluoropropane-1-sulfonamide | null | null | null |
InChI=1S/C17H16N4O2/c1-22-15-5-3-4-12(16(15)23-2)14-10-13(20-17(18)21-14)11-6-8-19-9-7-11/h3-10H,1-2H3,(H2,18,20,21) | ABDZCIURSYUBEJ-UHFFFAOYSA-N | COC1=CC=CC(=C1OC)C2=NC(=NC(=C2)C3=CC=NC=C3)N | C17H16N4O2 | COC1=CC=CC(=C1OC)C2=NC(=NC(=C2)C3=CC=NC=C3)N | 4-(2,3-dimethoxyphenyl)-6-pyridin-4-ylpyrimidin-2-amine | 4-(2,3-dimethoxyphenyl)-6-(pyridin-4-yl)pyrimidin-2-amine | {"alternativeParents":["CHEMONTID:0004111","CHEMONTID:0004742","CHEMONTID:0000138","CHEMONTID:0001262","CHEMONTID:0000128","CHEMONTID:0000089","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0002450","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002308","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul... | null | null |
InChI=1S/C14H21N7/c1-9-7-17-20-12(9)10-6-11(19-13(15)18-10)21-5-4-14(2,8-21)16-3/h6-7,16H,4-5,8H2,1-3H3,(H,17,20)(H2,15,18,19) | ABDZFXKMRLQXSX-UHFFFAOYSA-N | CC1=C(NN=C1)C2=CC(=NC(=N2)N)N3CCC(C3)(C)NC | C14H21N7 | CC1=C(NN=C1)C2=CC(=NC(=N2)N)N3CCC(C3)(C)NC | 4-[3-methyl-3-(methylamino)pyrrolidin-1-yl]-6-(4-methyl-1H-pyrazol-5-yl)pyrimidin-2-amine | 4-(4-methyl-1H-pyrazol-3-yl)-6-[3-methyl-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-amine | null | null | null |
InChI=1S/C19H15Cl2N5O4S/c1-22-19(28)14-15(10(21)6-12-16(14)30-8-31-12)24-18(27)11-7-13(29-2)25-26(11)17-9(20)4-3-5-23-17/h3-7H,8H2,1-2H3,(H,22,28)(H,24,27) | ABEAATJZESMYKE-UHFFFAOYSA-N | CNC(=O)C1=C2OCSC2=CC(Cl)=C1NC(=O)C1=CC(OC)=NN1C1=C(Cl)C=CC=N1 | C19H15Cl2N5O4S | null | null | N-[5-chloro-7-(methylcarbamoyl)-2H-1,3-benzoxathiol-6-yl]-1-(3-chloropyridin-2-yl)-3-methoxy-1H-pyrazole-5-carboxamide | null | null | null |
InChI=1S/C33H52N8O10/c1-5-17(3)26(31(48)37-21(15-25(36)44)29(46)38-22(33(50)51)14-19-10-8-7-9-11-19)41-32(49)27(18(4)6-2)40-30(47)23(16-42)39-28(45)20(34)12-13-24(35)43/h7-11,17-18,20-23,26-27,42H,5-6,12-16,34H2,1-4H3,(H2,35,43)(H2,36,44)(H,37,48)(H,38,46)(H,39,45)(H,40,47)(H,41,49)(H,50,51)/t17-,18-,20-,21-,22-,23-,26... | ABEAGBWQHIAAKF-ZQRSZFRMSA-N | CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O | C33H52N8O10 | null | null | (2S)-2-[(2S)-2-[(2S,3S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-amino-4-carbamoylbutanamido]-3-hydroxypropanamido]-3-methylpentanamido]-3-methylpentanamido]-3-carbamoylpropanamido]-3-phenylpropanoic acid | null | null | null |
InChI=1S/C39H39Cl2N5O4/c1-45(22-35(48)49)34-10-3-5-25-18-29(11-12-30(25)34)50-23-27-6-2-7-31(36(27)40)32-8-4-9-33(37(32)41)44-39-38-26(13-15-42-39)17-24(19-43-38)20-46-16-14-28(47)21-46/h2,4,6-9,11-13,15,17-19,28,34,47H,3,5,10,14,16,20-23H2,1H3,(H,42,44)(H,48,49)/t28-,34?/m1/s1 | ABEKDQSTDFLQGH-JSAORFSISA-N | CN(CC(O)=O)C1CCCC2=CC(OCC3=CC=CC(=C3Cl)C3=CC=CC(NC4=NC=CC5=C4N=CC(CN4CC[C@@H](O)C4)=C5)=C3Cl)=CC=C12 | C39H39Cl2N5O4 | null | null | 2-{[6-({2,2'-dichloro-3'-[(3-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}-1,7-naphthyridin-8-yl)amino]-[1,1'-biphenyl]-3-yl}methoxy)-1,2,3,4-tetrahydronaphthalen-1-yl](methyl)amino}acetic acid | null | null | null |
InChI=1S/C26H27ClFN5O4S/c1-3-16-13-17(19-7-4-5-8-21(19)32-38(2,36)37)10-11-23(16)33-12-6-9-22(25(33)34)30-26(35)31-24-20(28)14-18(27)15-29-24/h4-5,7-8,10-11,13-15,22,32H,3,6,9,12H2,1-2H3,(H2,29,30,31,35)/t22-/m1/s1 | ABEKKYCPBMXXNN-JOCHJYFZSA-N | CCC1=C(C=CC(=C1)C2=CC=CC=C2NS(=O)(=O)C)N3CCC[C@H](C3=O)NC(=O)NC4=C(C=C(C=N4)Cl)F | C26H27ClFN5O4S | CCC1=C(C=CC(=C1)C2=CC=CC=C2NS(=O)(=O)C)N3CCCC(C3=O)NC(=O)NC4=C(C=C(C=N4)Cl)F | 1-(5-chloro-3-fluoro-2-pyridinyl)-3-[(3R)-1-[2-ethyl-4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]urea | 1-(5-chloro-3-fluoropyridin-2-yl)-3-[(3R)-1-{3-ethyl-2'-methanesulfonamido-[1,1'-biphenyl]-4-yl}-2-oxopiperidin-3-yl]urea | null | null | null |
InChI=1S/C30H50N2/c1-19(2)25-10-9-11-26(20(3)4)28(25)32-27(29(6,7)8)18-31-21(5)30-15-22-12-23(16-30)14-24(13-22)17-30/h9-11,19-24,27,31-32H,12-18H2,1-8H3/t21-,22?,23?,24?,27-,30?/m0/s1 | ABELLXNCKKDEAU-XBLZOSMKSA-N | CC(C)C1=CC=CC(C(C)C)=C1N[C@@H](CN[C@@H](C)C12CC3CC(CC(C3)C1)C2)C(C)(C)C | C30H50N2 | null | null | N-[(2R)-1-{[(1S)-1-(adamantan-1-yl)ethyl]amino}-3,3-dimethylbutan-2-yl]-2,6-bis(propan-2-yl)aniline | null | null | null |
InChI=1S/C28H24ClF3N8OS/c1-3-39(2)15-18-7-4-5-10-20(18)16-11-12-22(21(29)14-16)34-25(41)23-24(28(30,31)32)35-38-40(23)19-9-6-8-17(13-19)26-36-37-27(33)42-26/h4-14H,3,15H2,1-2H3,(H2,33,37)(H,34,41) | ABEOOUMOXDZXFB-UHFFFAOYSA-N | CCN(C)CC1=C(C=CC=C1)C1=CC(Cl)=C(NC(=O)C2=C(N=NN2C2=CC(=CC=C2)C2=NN=C(N)S2)C(F)(F)F)C=C1 | C28H24ClF3N8OS | null | null | 1-[3-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]-N-(3-chloro-2'-{[ethyl(methyl)amino]methyl}-[1,1'-biphenyl]-4-yl)-4-(trifluoromethyl)-1H-1,2,3-triazole-5-carboxamide | null | null | null |
InChI=1S/C17H12F2N2O3S/c18-11-4-1-5-12(19)15(11)16-20-14(8-23-16)21-9-24-13(17(21)25)7-10-3-2-6-22-10/h1-7,14H,8-9H2 | ABEOXPIZECWBBI-UHFFFAOYSA-N | FC1=CC=CC(F)=C1C1=NC(CO1)N1COC(=CC2=CC=CO2)C1=S | C17H12F2N2O3S | null | null | 3-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]-5-[(furan-2-yl)methylidene]-1,3-oxazolidine-4-thione | null | null | null |
InChI=1S/C19H18FN3O2/c1-10(2)17-16-14(19(24)25)9-15(11-3-4-11)21-18(16)23(22-17)13-7-5-12(20)6-8-13/h5-11H,3-4H2,1-2H3,(H,24,25) | ABERBUFWYGONOA-UHFFFAOYSA-N | CC(C)C1=NN(C2=NC(=CC(C(O)=O)=C12)C1CC1)C1=CC=C(F)C=C1 | C19H18FN3O2 | CC(C)c1nn(-c2ccc(F)cc2)c2nc(C3CC3)cc(C(=O)O)c12 | 6-cyclopropyl-1-(4-fluorophenyl)-3-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxylic acid | 6-cyclopropyl-1-(4-fluorophenyl)-3-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid | {"alternativeParents":["CHEMONTID:0002414","CHEMONTID:0000304","CHEMONTID:0001100","CHEMONTID:0001031","CHEMONTID:0004144","CHEMONTID:0001205","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002019","intermediateNodes":[... | null | null |
InChI=1S/C49H76N14O11S2/c1-3-28(2)40(63-45(70)35(24-30-15-8-5-9-16-30)59-41(66)31(51)19-20-38(52)64)47(72)62-37(27-76)46(71)58-32(17-10-11-21-50)43(68)60-34(23-29-13-6-4-7-14-29)44(69)61-36(26-75)42(67)56-25-39(65)57-33(48(73)74)18-12-22-55-49(53)54/h4-9,13-16,28,31-37,40,75-76H,3,10-12,17-27,50-51H2,1-2H3,(H2,52,64)(H... | ABEWUZAVPSOYJP-QMTXDJFOSA-N | CC[C@H](C)[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(O)=O | C49H76N14O11S2 | null | null | (2S)-2-{2-[(2R)-2-[(2S)-2-[(2S)-6-amino-2-[(2R)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-amino-4-carbamoylbutanamido]-3-phenylpropanamido]-3-methylpentanamido]-3-sulfanylpropanamido]hexanamido]-3-phenylpropanamido]-3-sulfanylpropanamido]acetamido}-5-carbamimidamidopentanoic acid | null | null | null |
InChI=1S/C19H20O4/c1-12-5-10-17(23-4)16(11-12)19(21)13(2)18(20)14-6-8-15(22-3)9-7-14/h5-11,13H,1-4H3 | ABEXMIDAZMSMFV-UHFFFAOYSA-N | COC1=CC=C(C=C1)C(=O)C(C)C(=O)C1=C(OC)C=CC(C)=C1 | C19H20O4 | null | null | 1-(2-methoxy-5-methylphenyl)-3-(4-methoxyphenyl)-2-methylpropane-1,3-dione | null | null | null |
InChI=1S/C20H19ClN2O7S2/c1-29-16-10-17(30-2)23-20(22-16)31(26)14-6-4-5-13(24)18(14)19(25)12-8-7-11(21)9-15(12)32(3,27)28/h7-10H,4-6H2,1-3H3 | ABEXUCNAGKRRRL-UHFFFAOYSA-N | COC1=CC(OC)=NC(=N1)[S](=O)C1=C(C(=O)C2=C(C=C(Cl)C=C2)[S](C)(=O)=O)C(=O)CCC1 | C20H19ClN2O7S2 | null | null | 2-(4-chloro-2-methanesulfonylbenzoyl)-3-[(4,6-dimethoxypyrimidin-2-yl)sulfinyl]cyclohex-2-en-1-one | null | null | null |
InChI=1S/C16H11Br2N3O7/c17-13-3-1-9(20(25)26)5-11(13)15(22)7-19(24)8-16(23)12-6-10(21(27)28)2-4-14(12)18/h1-6,24H,7-8H2 | ABFAPGWTMWGIIF-UHFFFAOYSA-N | ON(CC(=O)C1=CC(=CC=C1Br)[N](=O)=O)CC(=O)C1=CC(=CC=C1Br)[N](=O)=O | C16H11Br2N3O7 | null | null | 1-(2-bromo-5-nitrophenyl)-2-{N-[2-(2-bromo-5-nitrophenyl)-2-oxoethyl]-N-hydroxyamino}ethan-1-one | null | null | null |
InChI=1S/2K.7H2O.2O.2Sb.2Se/h;;7*1H2;;;;;; | ABFBHJLORLWFHW-UHFFFAOYSA-N | [Se].[Se].O.O.O.O.O.O.O.[K].[K].[O].[O].[Sb].[Sb] | H14K2O9Sb2Se2 | null | null | null | null | null | null |
InChI=1S/C22H18F6N6O2S2/c1-3-37-17-6-4-5-16(34-20(35)33(2)31-32-34)13(17)10-36-19-30-15(11-38-19)18-12(7-21(23,24)25)8-29-9-14(18)22(26,27)28/h4-6,8-9,11H,3,7,10H2,1-2H3 | ABFGCGLWAOXJCE-UHFFFAOYSA-N | CCSC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=NC(=CS1)C1=C(C=NC=C1CC(F)(F)F)C(F)(F)F | C22H18F6N6O2S2 | null | null | 1-[3-(ethylsulfanyl)-2-[({4-[3-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)pyridin-4-yl]-1,3-thiazol-2-yl}oxy)methyl]phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C21H27ClN8O2S/c1-6-15-12-29(22)25-19(15)17(7-2)23-24-20(33-8-3)32-13-16-14(4)10-9-11-18(16)30-21(31)28(5)26-27-30/h9-12H,6-8,13H2,1-5H3 | ABFGMOZWKXRFJZ-UHFFFAOYSA-N | CCSC(OCC1=C(C=CC=C1C)N1N=NN(C)C1=O)=NN=C(CC)C1=NN(Cl)C=C1CC | C21H27ClN8O2S | null | null | 1-{2-[({2-[1-(1-chloro-4-ethyl-1H-pyrazol-3-yl)propylidene]hydrazin-1-ylidene}(ethylsulfanyl)methoxy)methyl]-3-methylphenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C30H10/c1-2-4-5-3(1)13-11(1)12(2)14(4)15(5,13)26-23(13)21(11)22(12)25(14,26)29-19-9-7-6-8-10(9)20(19)18(8)16(6)17(7,19)27(22,29)24(16,21)28(18,23)30(20,26)29/h1-10H | ABFIGADVDVAREZ-UHFFFAOYSA-N | C12C3C4C5C1C16C22C33C44C51C15C66C22C33C78C9%10C%11C%12C%13C%14C%11C99C%14%11C%13%13C%10%12C27C6%13C1%11C89C453 | C30H10 | null | null | hexacosacyclo[6.5.15.2⁴,⁷.0¹,²⁶.0²,¹⁵.0²,¹⁷.0³,¹¹.0³,¹³.0⁴,¹⁷.0⁵,¹⁸.0⁵,²⁷.0⁶,²⁸.0⁹,¹².0¹²,²⁸.0¹³,²⁷.0¹⁴,²³.0¹⁴,²⁵.0¹⁵,²².0¹⁶,¹⁹.0¹⁶,²¹.0¹⁸,²⁶.0¹⁹,²⁵.0²⁰,²⁴.0⁶,³⁰.0¹⁰,²⁹.0¹¹,³⁰]triacontane | null | null | null |
InChI=1S/C25H20ClN5O2S2/c26-21-12-11-18(15-28-21)16-30-13-14-31(25(30)29-17-27)22(24(33)34-20-9-5-2-6-10-20)35-23(32)19-7-3-1-4-8-19/h1-12,15,22H,13-14,16H2/b29-25+ | ABFPFFJOAZAKFS-XLVZBRSZSA-N | ClC1=NC=C(CN2CCN(C(SC(=O)C3=CC=CC=C3)C(=O)SC3=CC=CC=C3)\C2=N\C#N)C=C1 | C25H20ClN5O2S2 | null | null | {[(2E)-1-[1-(benzoylsulfanyl)-2-oxo-2-(phenylsulfanyl)ethyl]-3-[(6-chloropyridin-3-yl)methyl]imidazolidin-2-ylidene]amino}formonitrile | null | null | null |
InChI=1S/C14H16N6O3S/c15-11(21)9-5-10(24-12(9)19-13(16)22)8-6-17-14(18-7-8)20-1-3-23-4-2-20/h5-7H,1-4H2,(H2,15,21)(H3,16,19,22) | ABFPIEMLOGSQTB-UHFFFAOYSA-N | C1COCCN1C2=NC=C(C=N2)C3=CC(=C(S3)NC(=O)N)C(=O)N | C14H16N6O3S | C1COCCN1C2=NC=C(C=N2)C3=CC(=C(S3)NC(=O)N)C(=O)N | 2-(carbamoylamino)-5-(2-morpholin-4-ylpyrimidin-5-yl)thiophene-3-carboxamide | 2-(carbamoylamino)-5-[2-(morpholin-4-yl)pyrimidin-5-yl]thiophene-3-carboxamide | {"alternativeParents":["CHEMONTID:0003901","CHEMONTID:0003482","CHEMONTID:0001262","CHEMONTID:0000392","CHEMONTID:0003890","CHEMONTID:0004144","CHEMONTID:0000517","CHEMONTID:0001662","CHEMONTID:0004140","CHEMONTID:0001167","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"... | null | null |
InChI=1S/C17H21F5N2O2/c1-10-6-13(12(25-5)7-11(10)23-9-24(3)4)26-14(17(20,21)22)15(2)8-16(15,18)19/h6-7,9,14H,8H2,1-5H3 | ABFRQMCIJFBZMB-UHFFFAOYSA-N | COC1=C(OC(C(F)(F)F)C2(C)CC2(F)F)C=C(C)C(=C1)N=CN(C)C | C17H21F5N2O2 | null | null | N'-{4-[1-(2,2-difluoro-1-methylcyclopropyl)-2,2,2-trifluoroethoxy]-5-methoxy-2-methylphenyl}-N,N-dimethylmethanimidamide | null | null | null |
InChI=1S/C23H25F3N8O2S/c1-6-14-19(32(4)29-21(14)37-7-2)17-11-13(3)20(28-27-17)36-12-15-16(23(24,25)26)9-8-10-18(15)34-22(35)33(5)30-31-34/h8-11H,6-7,12H2,1-5H3 | ABFWXQIFNKVCAN-UHFFFAOYSA-N | CCSC1=NN(C)C(=C1CC)C1=CC(C)=C(OCC2=C(C=CC=C2C(F)(F)F)N2N=NN(C)C2=O)N=N1 | C23H25F3N8O2S | null | null | 1-{2-[({6-[4-ethyl-3-(ethylsulfanyl)-1-methyl-1H-pyrazol-5-yl]-4-methylpyridazin-3-yl}oxy)methyl]-3-(trifluoromethyl)phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C18H17N5O2S/c1-11-7-9-13(10-8-11)23-16(14(15(19)24)26-17(23)20)22-18(25)21-12-5-3-2-4-6-12/h2-10,20H,1H3,(H2,19,24)(H2,21,22,25) | ABFZLUZJGREAKU-UHFFFAOYSA-N | CC1=CC=C(C=C1)N1C(=N)SC(C(N)=O)=C1NC(=O)NC1=CC=CC=C1 | C18H17N5O2S | null | null | 2-imino-3-(4-methylphenyl)-4-[(phenylcarbamoyl)amino]-2,3-dihydro-1,3-thiazole-5-carboxamide | null | null | null |
InChI=1S/C17H14NO4S.I.Zn/c1-2-22-17(19)15-12-18(16-11-7-6-10-14(15)16)23(20,21)13-8-4-3-5-9-13;;/h3-11H,2H2,1H3;;/q2*-1;+2 | ABGAKAZCSVQQCS-UHFFFAOYSA-N | CCOC1=[O][Zn++]2([I-])[O]=[S](=O)(N3C4=CC=CC=C4C1=[C-]23)C1=CC=CC=C1 | C17H14INO4SZn | null | null | {9-ethoxy-13-oxo-13-phenyl-10λ³,12λ³-dioxa-13λ⁶-thia-1-aza-11-zincatetracyclo[6.5.1.0²,⁷.0¹¹,¹⁴]tetradeca-2,4,6,8(14),9,12-hexaene-11,11-bis(ylium)-14-uid-11-yl}-λ³-iodanidyl | null | null | null |
InChI=1S/C21H15Br2N3O5/c22-17-10-15(25-19(27)12-24-14-4-2-1-3-5-14)11-18(23)20(17)31-21(28)13-6-8-16(9-7-13)26(29)30/h1-11,24H,12H2,(H,25,27) | ABGBOFCPWZASRZ-UHFFFAOYSA-N | BrC1=CC(NC(=O)CNC2=CC=CC=C2)=CC(Br)=C1OC(=O)C1=CC=C(C=C1)[N](=O)=O | C21H15Br2N3O5 | null | null | 2,6-dibromo-4-[2-(phenylamino)acetamido]phenyl 4-nitrobenzoate | null | null | null |
InChI=1S/C17H11BrClF4N3O/c1-8-14(13-9(18)4-3-5-10(13)20)26(25(2)16(8)27)11-6-7-12(17(21,22)23)24-15(11)19/h3-7H,1-2H3 | ABGLARJHJLVWHI-UHFFFAOYSA-N | CN1N(C(=C(C)C1=O)C1=C(Br)C=CC=C1F)C1=C(Cl)N=C(C=C1)C(F)(F)F | C17H11BrClF4N3O | null | null | 5-(2-bromo-6-fluorophenyl)-1-[2-chloro-6-(trifluoromethyl)pyridin-3-yl]-2,4-dimethyl-2,3-dihydro-1H-pyrazol-3-one | null | null | null |
InChI=1S/C19H21NO5/c1-14(12-21)17(11-20(22)23)16-8-9-18(24-2)19(10-16)25-13-15-6-4-3-5-7-15/h3-10,12,14,17H,11,13H2,1-2H3/t14-,17+/m0/s1 | ABGMJHWVHXWUKB-WMLDXEAASA-N | COC1=C(OCC2=CC=CC=C2)C=C(C=C1)[C@H](C[N](=O)=O)[C@@H](C)C=O | C19H21NO5 | COC1=C(OCC2=CC=CC=C2)C=C(C=C1)C(CN(=O)=O)C(C)C=O | null | (2R,3R)-3-[3-(benzyloxy)-4-methoxyphenyl]-2-methyl-4-nitrobutanal | null | null | null |
InChI=1S/C9H8BrN7/c1-16-7-5(10)2-12-3-6(7)15-9(16)17-8(11)13-4-14-17/h2-4H,1H3,(H2,11,13,14) | ABGOGPNIWZRGTQ-UHFFFAOYSA-N | CN1C2=C(C=NC=C2N=C1N3C(=NC=N3)N)Br | C9H8BrN7 | CN1C2=C(C=NC=C2N=C1N3C(=NC=N3)N)Br | 2-(7-bromo-1-methylimidazo[4,5-c]pyridin-2-yl)-1,2,4-triazol-3-amine | 1-{7-bromo-1-methyl-1H-imidazo[4,5-c]pyridin-2-yl}-1H-1,2,4-triazol-5-amine | null | {"us":2} | null |
InChI=1S/C21H16ClF4N3O/c1-13(2)8-11-29-18-16(6-5-15(23)17(18)22)28-19(30)20(29,21(24,25)26)9-7-14-4-3-10-27-12-14/h3-6,8,10,12H,11H2,1-2H3,(H,28,30) | ABGPPEPZMCYMOZ-UHFFFAOYSA-N | CC(C)=CCN1C2=C(Cl)C(F)=CC=C2NC(=O)C1(C#CC1=CN=CC=C1)C(F)(F)F | C21H16ClF4N3O | null | null | 5-chloro-6-fluoro-4-(3-methylbut-2-en-1-yl)-3-[2-(pyridin-3-yl)ethynyl]-3-(trifluoromethyl)-1,2,3,4-tetrahydroquinoxalin-2-one | null | null | null |
InChI=1S/C20H20BNO3/c1-2-25-20-14-12-19(13-15-20)22(17-6-4-3-5-7-17)18-10-8-16(9-11-18)21(23)24/h3-15,23-24H,2H2,1H3 | ABGQURMXJOXUBP-UHFFFAOYSA-N | CCOC1=CC=C(C=C1)N(C1=CC=CC=C1)C1=CC=C(C=C1)B(O)O | C20H20BNO3 | null | null | {4-[(4-ethoxyphenyl)(phenyl)amino]phenyl}boronic acid | null | null | null |
InChI=1S/C26H35N3O3.3ClH/c1-20-17-26(22-7-5-4-6-8-22,32-24(30)21-9-11-23(27)12-10-21)25(2,18-28(20)3)19-29-13-15-31-16-14-29;;;/h4-12,20H,13-19,27H2,1-3H3;3*1H | ABGSVFFRQIRTHV-UHFFFAOYSA-N | CC1CC(OC(=O)C2=CC=C(N)C=C2)(C2=CC=CC=C2)C(C)(CN2CCOCC2)CN1C.Cl.Cl.Cl | C26H38Cl3N3O3 | null | null | 1,2,5-trimethyl-5-[(morpholin-4-yl)methyl]-4-phenylpiperidin-4-yl 4-aminobenzoate trihydrochloride | null | null | null |
InChI=1S/C20H14F5NO4/c1-29-19(27)20(28)30-6-5-11(17-15(24)7-10(21)8-16(17)25)12(9-26)18-13(22)3-2-4-14(18)23/h2-4,7-8,11-12H,5-6H2,1H3/t11-,12-/m1/s1 | ABGWEJJWCYQSLO-VXGBXAGGSA-N | COC(=O)C(=O)OCC[C@H]([C@@H](C#N)C1=C(F)C=CC=C1F)C1=C(F)C=C(F)C=C1F | C20H14F5NO4 | null | null | (2R,3R)-2-(2,6-difluorophenyl)-5-[(2-methoxy-2-oxoacetyl)oxy]-3-(2,4,6-trifluorophenyl)pentanenitrile | null | null | null |
InChI=1S/C17H12FNO4S/c1-24(21,22)16-5-4-15(13-2-3-14(20)17(13)16)23-12-7-10(9-19)6-11(18)8-12/h2-8,14,20H,1H3/t14-/m1/s1 | ABGWLMHKVDSDBT-CQSZACIVSA-N | C[S](=O)(=O)C1=C2[C@H](O)C=CC2=C(OC2=CC(=CC(F)=C2)C#N)C=C1 | C17H12FNO4S | null | null | 3-fluoro-5-{[(1R)-1-hydroxy-7-methanesulfonyl-1H-inden-4-yl]oxy}benzonitrile | null | null | null |
InChI=1S/C23H25FN6O8S/c1-13(28(4)23(32)15-9-16(24)12-17(10-15)38-39(6,35)36)19-20(30(33)34)21(37-5)26-29(19)18-11-14(7-8-25-18)22(31)27(2)3/h7-13H,1-6H3/t13-/m1/s1 | ABGZSWLHHXRDGP-CYBMUJFWSA-N | COC1=NN(C([C@@H](C)N(C)C(=O)C2=CC(O[S](C)(=O)=O)=CC(F)=C2)=C1[N](=O)=O)C1=CC(=CC=N1)C(=O)N(C)C | C23H25FN6O8S | null | null | 3-{[(1R)-1-{1-[4-(dimethylcarbamoyl)pyridin-2-yl]-3-methoxy-4-nitro-1H-pyrazol-5-yl}ethyl](methyl)carbamoyl}-5-fluorophenyl methanesulfonate | null | null | null |
InChI=1S/C21H18N4O4S/c1-13-9-22-19(18-17(12-28-25-18)15-7-5-4-6-8-15)20(14(13)2)29-21-23-10-16(11-24-21)30(3,26)27/h4-12H,1-3H3 | ABHAMQCPMHHVKB-UHFFFAOYSA-N | CC1=C(C)C(OC2=NC=C(C=N2)[S](C)(=O)=O)=C(N=C1)C1=NOC=C1C1=CC=CC=C1 | C21H18N4O4S | null | null | 2-{[4,5-dimethyl-2-(4-phenyl-1,2-oxazol-3-yl)pyridin-3-yl]oxy}-5-methanesulfonylpyrimidine | null | null | null |
InChI=1S/C24H18F3N9O3S/c1-40(38,39)17-11-29-8-7-16(17)14-5-6-18(30-10-14)32-22(37)19-20(24(25,26)27)31-12-36(19)15-4-2-3-13(9-15)21-33-23(28)35-34-21/h2-12H,1H3,(H,30,32,37)(H3,28,33,34,35) | ABHFGCDBHFZYOL-UHFFFAOYSA-N | C[S](=O)(=O)C1=CN=CC=C1C1=CC=C(NC(=O)C2=C(N=CN2C2=CC(=CC=C2)C2=NN=C(N)N2)C(F)(F)F)N=C1 | C24H18F3N9O3S | null | null | 1-[3-(5-amino-4H-1,2,4-triazol-3-yl)phenyl]-N-{3'-methanesulfonyl-[3,4'-bipyridin]-6-yl}-4-(trifluoromethyl)-1H-imidazole-5-carboxamide | null | null | null |
InChI=1S/C14H13N3OS/c1-8-4-9(2)6-11(5-8)13-16-17-12(18)7-10(3)15-14(17)19-13/h4-7H,1-3H3 | ABHGRWWKVVJIRU-UHFFFAOYSA-N | CC1=CC(=CC(C)=C1)C1=NN2C(S1)=NC(C)=CC2=O | C14H13N3OS | null | null | 2-(3,5-dimethylphenyl)-7-methyl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one | null | null | null |
InChI=1S/C42H30/c1-5-17-29(18-6-1)37-33-25-13-15-27-35(33)41(39(37)31-21-9-3-10-22-31)42-36-28-16-14-26-34(36)38(30-19-7-2-8-20-30)40(42)32-23-11-4-12-24-32/h1-28,37-38H | ABHIKLBXDWWNRO-UHFFFAOYSA-N | C1=CC=C(C=C1)C1C2=CC=CC=C2C(C2=C(C(C3=CC=CC=C23)C2=CC=CC=C2)C2=CC=CC=C2)=C1C1=CC=CC=C1 | C42H30 | null | null | 2,2',3,3'-tetraphenyl-3H,3'H-1,1'-biindene | null | null | null |
InChI=1S/C16H21N5O3/c1-3-12-8-14(19(2)17-12)16(23)21-6-4-5-20-9-11(15(22)18-24)7-13(20)10-21/h7-9,24H,3-6,10H2,1-2H3,(H,18,22) | ABHLWSPIEPVIID-UHFFFAOYSA-N | CCC1=NN(C(=C1)C(=O)N2CCCN3C=C(C=C3C2)C(=O)NO)C | C16H21N5O3 | CCC1=NN(C(=C1)C(=O)N2CCCN3C=C(C=C3C2)C(=O)NO)C | 2-(5-ethyl-2-methylpyrazole-3-carbonyl)-N-hydroxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-8-carboxamide | 2-(3-ethyl-1-methyl-1H-pyrazole-5-carbonyl)-N-hydroxy-1H,2H,3H,4H,5H-pyrrolo[1,2-a][1,4]diazepine-8-carboxamide | null | {"us":2} | null |
InChI=1S/C15H12FNOS/c16-11-5-3-4-10(8-11)13(18)9-15-17-12-6-1-2-7-14(12)19-15/h1-8,13,18H,9H2/t13-/m0/s1 | ABHLZSMYOPZYFF-ZDUSSCGKSA-N | O[C@@H](CC1=NC2=CC=CC=C2S1)C1=CC(F)=CC=C1 | C15H12FNOS | OC(CC1=NC2=CC=CC=C2S1)C1=CC(F)=CC=C1 | null | (1S)-2-(1,3-benzothiazol-2-yl)-1-(3-fluorophenyl)ethan-1-ol | null | null | null |
InChI=1S/C15H21N3O/c1-2-4-12(5-3-1)14-13(10-18-9-8-16-11-18)15(6-7-15)19-17-14/h8-9,11-13H,1-7,10H2 | ABHRBUVKKFHGRO-UHFFFAOYSA-N | C(C1C(=NOC11CC1)C1CCCCC1)N1C=CN=C1 | C15H21N3O | null | null | 6-cyclohexyl-7-[(1H-imidazol-1-yl)methyl]-4-oxa-5-azaspiro[2.4]hept-5-ene | null | null | null |
InChI=1S/C21H18O4/c1-13-17-11-7-8-12-18(17)21(25-15(3)23)19(20(13)24-14(2)22)16-9-5-4-6-10-16/h4-12H,1-3H3 | ABHRRCOWZKYVFV-UHFFFAOYSA-N | CC(=O)OC1=C(C)C2=C(C=CC=C2)C(OC(C)=O)=C1C1=CC=CC=C1 | C21H18O4 | null | null | 3-(acetyloxy)-4-methyl-2-phenylnaphthalen-1-yl acetate | null | null | null |
InChI=1S/C15H15ClFN3O3S2.C10H5Cl2NO2/c1-23-13(21)8-24-12-7-11(10(17)6-9(12)16)18-14-19-4-2-3-5-20(19)15(22)25-14;11-6-3-5-1-2-7(12)8(10(14)15)9(5)13-4-6/h6-7H,2-5,8H2,1H3;1-4H,(H,14,15) | ABHUGOYLQMEPPA-UHFFFAOYSA-N | OC(=O)C1=C(Cl)C=CC2=C1N=CC(Cl)=C2.COC(=O)CSC1=C(Cl)C=C(F)C(=C1)N=C1SC(=O)N2CCCCN12 | C25H20Cl3FN4O5S2 | null | null | 3,7-dichloroquinoline-8-carboxylic acid; methyl 2-{[2-chloro-4-fluoro-5-({3-oxo-hexahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene}amino)phenyl]sulfanyl}acetate | null | null | null |
InChI=1S/C18H19F3N4S/c1-17(2,3)25-15-14-12(23-16(22-4)24-15)9-13(26-14)10-5-7-11(8-6-10)18(19,20)21/h5-9H,1-4H3,(H2,22,23,24,25) | ABHUIQADPNIVON-UHFFFAOYSA-N | CNC1=NC(NC(C)(C)C)=C2SC(=CC2=N1)C1=CC=C(C=C1)C(F)(F)F | C18H19F3N4S | CNc1nc(NC(C)(C)C)c2sc(-c3ccc(C(F)(F)F)cc3)cc2n1 | 4-N-tert-butyl-2-N-methyl-6-[4-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine | N4-tert-butyl-N2-methyl-6-[4-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine | {"alternativeParents":["CHEMONTID:0002020","CHEMONTID:0003482","CHEMONTID:0002458","CHEMONTID:0001262","CHEMONTID:0003886","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0001517","CHEMONTID:0004150","CHEMONTID:0001027"],"directParent":"CHEMONTID:0004551","intermediateNodes":[],"kingdom":"CHEMONT... | null | null |
InChI=1S/C14H24OSi/c1-8-9-12-10-11(2)13(15-12)16(6,7)14(3,4)5/h8-10H,1-7H3/b9-8+ | ABHUPEXUYZGDRW-CMDGGOBGSA-N | C\C=C\C1=CC(C)=C(O1)[Si](C)(C)C(C)(C)C | C14H24OSi | null | null | tert-butyldimethyl{3-methyl-5-[(1E)-prop-1-en-1-yl]furan-2-yl}silane | null | null | null |
InChI=1S/C26H27F3N6O2S/c1-34-9-5-15(6-10-34)12-30-22-20-21(37-14-25(7-8-25)13-36-20)24-32-31-23(35(24)33-22)19-11-16-17(26(27,28)29)3-2-4-18(16)38-19/h2-4,11,15H,5-10,12-14H2,1H3,(H,30,33) | ABIGTUINOKFFEA-UHFFFAOYSA-N | CN1CCC(CNC2=NN3C(=NN=C3C3=C2OCC2(CC2)CO3)C2=CC3=C(C=CC=C3S2)C(F)(F)F)CC1 | C26H27F3N6O2S | CN1CCC(CC1)CNC2=NN3C(=NN=C3C4=C2OCC5(CC5)CO4)C6=CC7=C(C=CC=C7S6)C(F)(F)F | null | N-[(1-methylpiperidin-4-yl)methyl]-5'-[4-(trifluoromethyl)-1-benzothiophen-2-yl]-10',14'-dioxa-3',4',6',7'-tetraazaspiro[cyclopropane-1,12'-tricyclo[7.5.0.0²,⁶]tetradecane]-1'(9'),2',4',7'-tetraen-8'-amine | null | null | null |
InChI=1S/C23H20F2N2O2/c1-4-16-8-9-17(29-11-10-26)12-20(16)27-13-14(2)23(28)15(3)22(27)21-18(24)6-5-7-19(21)25/h5-9,12-13H,4,11H2,1-3H3 | ABIIQEVTALHIAG-UHFFFAOYSA-N | CCC1=C(C=C(OCC#N)C=C1)N1C=C(C)C(=O)C(C)=C1C1=C(F)C=CC=C1F | C23H20F2N2O2 | null | null | 2-{3-[2-(2,6-difluorophenyl)-3,5-dimethyl-4-oxo-1,4-dihydropyridin-1-yl]-4-ethylphenoxy}acetonitrile | null | null | null |
InChI=1S/C14H17N5/c1-14(11-15)13(18-9-5-6-10-18)19(17-16-14)12-7-3-2-4-8-12/h2-4,7-8,13H,5-6,9-10H2,1H3/t13-,14-/m0/s1 | ABIMRGYOOBFMEL-KBPBESRZSA-N | C[C@]1(N=NN([C@@H]1N1CCCC1)C1=CC=CC=C1)C#N | C14H17N5 | CC1(N=NN(C1N1CCCC1)C1=CC=CC=C1)C#N | null | (4R,5S)-4-methyl-1-phenyl-5-(pyrrolidin-1-yl)-4,5-dihydro-1H-1,2,3-triazole-4-carbonitrile | null | null | null |
InChI=1S/C21H23N3O2.C8H8O3/c1-15-18(19-4-2-3-5-20(19)23-15)12-13-22-14-17-8-6-16(7-9-17)10-11-21(25)24-26;9-7(8(10)11)6-4-2-1-3-5-6/h2-11,22-23,26H,12-14H2,1H3,(H,24,25);1-5,7,9H,(H,10,11)/b11-10+;/t;7-/m.0/s1 | ABIMSAAXTYBJMO-HZMRSHOISA-N | O[C@H](C(O)=O)C1=CC=CC=C1.CC1=C(CCNCC2=CC=C(\C=C\C(=O)NO)C=C2)C2=CC=CC=C2N1 | C29H31N3O5 | null | null | (2E)-N-hydroxy-3-[4-({[2-(2-methyl-1H-indol-3-yl)ethyl]amino}methyl)phenyl]prop-2-enamide; (2S)-2-hydroxy-2-phenylacetic acid | null | null | null |
InChI=1S/C16H14F4N4OS2/c17-12-9-10(22-15(26)27-8-4-2-1-3-7-21)5-6-11(12)13-23-14(25-24-13)16(18,19)20/h5-6,9H,1-4,8H2,(H,22,26) | ABIQLGFEGGNNMU-UHFFFAOYSA-N | FC1=C(C=CC(NC(=S)SCCCCCC#N)=C1)C1=NOC(=N1)C(F)(F)F | C16H14F4N4OS2 | null | null | 6-[({3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl}carbamothioyl)sulfanyl]hexanenitrile | null | null | null |
InChI=1S/C16H12S2/c1-17-11-9-13-5-3-4-6-15-14(10-12-18-2)7-8-16(13)15/h3-8H,1-2H3 | ABIWJQBVQMDFRF-UHFFFAOYSA-N | CSC#CC1=CC=CC=C2C1=CC=C2C#CSC | C16H12S2 | CSC#CC1=CC=CC=C2C1=CC=C2C#CSC | 1,4-bis(2-methylsulfanylethynyl)azulene | 1,4-bis[2-(methylsulfanyl)ethynyl]azulene | null | null | null |
InChI=1S/C17H20N2O4S/c1-5-19-16(21)12(8-18-19)15(20)11-6-7-13-14(10(11)2)17(3,4)9-24(13,22)23/h6-8,21H,5,9H2,1-4H3 | ABJBIBCZFZUKNL-UHFFFAOYSA-N | CCN1N=CC(C(=O)C2=CC=C3C(=C2C)C(C)(C)C[S]3(=O)=O)=C1O | C17H20N2O4S | null | null | 5-(1-ethyl-5-hydroxy-1H-pyrazole-4-carbonyl)-3,3,4-trimethyl-2,3-dihydro-1λ⁶-benzothiophene-1,1-dione | null | null | null |
InChI=1S/C19H11ClF2N4.ClH/c20-13-9-12(6-7-14(13)21)24-19-17-15(22)4-1-5-16(17)25-18(26-19)11-3-2-8-23-10-11;/h1-10H,(H,24,25,26);1H | ABJBIHZHSDZSRS-UHFFFAOYSA-N | Cl.FC1=CC=CC2=C1C(NC1=CC(Cl)=C(F)C=C1)=NC(=N2)C1=CN=CC=C1 | C19H12Cl2F2N4 | null | null | N-(3-chloro-4-fluorophenyl)-5-fluoro-2-(pyridin-3-yl)quinazolin-4-amine hydrochloride | null | null | null |
InChI=1S/C10H14O3/c11-9(6-7-10(12)13)8-4-2-1-3-5-8/h6-8H,1-5H2,(H,12,13) | ABJCYVMJDBOCBF-UHFFFAOYSA-N | C1CCC(CC1)C(=O)C=CC(=O)O | C10H14O3 | C1CCC(CC1)C(=O)C=CC(=O)O | 4-cyclohexyl-4-oxobut-2-enoic acid | 4-cyclohexyl-4-oxobut-2-enoic acid | null | {"jp":1} | null |
InChI=1S/C21H27N2O2P/c1-5-23-20-10-9-19(13-18(20)8-11-21(23)24)22-26(4,25)14-17-7-6-15(2)16(3)12-17/h6-7,9-10,12-13H,5,8,11,14H2,1-4H3,(H,22,25) | ABJDVWSPGMTNEO-UHFFFAOYSA-N | CCN1C(=O)CCC2=CC(N[P](C)(=O)CC3=CC(C)=C(C)C=C3)=CC=C12 | C21H27N2O2P | null | null | 6-({[(3,4-dimethylphenyl)methyl](methyl)phosphoryl}amino)-1-ethyl-1,2,3,4-tetrahydroquinolin-2-one | null | null | null |
InChI=1S/C17H18N4O4/c1-11-3-4-12(7-18-11)15-6-5-13(8-19-15)21-10-14(25-17(21)23)9-20-16(22)24-2/h3-8,14H,9-10H2,1-2H3,(H,20,22)/t14-/m0/s1 | ABJJLRZQWUMFKC-AWEZNQCLSA-N | COC(=O)NC[C@H]1CN(C(=O)O1)C1=CN=C(C=C1)C1=CN=C(C)C=C1 | C17H18N4O4 | COC(=O)NCC1CN(C(=O)O1)C1=CN=C(C=C1)C1=CN=C(C)C=C1 | null | methyl N-{[(5S)-3-{6'-methyl-[2,3'-bipyridin]-5-yl}-2-oxo-1,3-oxazolidin-5-yl]methyl}carbamate | null | null | null |
InChI=1S/C39H59N11O16/c1-4-18(2)31(50-35(61)24(14-30(56)57)44-29(55)15-40)38(64)47-23(13-28(42)54)34(60)49-26(17-52)37(63)46-22(12-20-8-6-5-7-9-20)33(59)48-25(16-51)36(62)45-21(10-11-27(41)53)32(58)43-19(3)39(65)66/h5-9,18-19,21-26,31,51-52H,4,10-17,40H2,1-3H3,(H2,41,53)(H2,42,54)(H,43,58)(H,44,55)(H,45,62)(H,46,63)(H,... | ABJJRISHKKEFBL-POBUQCFFSA-N | CC[C@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)CN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(O)=O | C39H59N11O16 | null | null | (3S)-3-(2-aminoacetamido)-3-{[(1S,2S)-1-{[(1S)-2-carbamoyl-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-3-carbamoyl-1-{[(1S)-1-carboxyethyl]carbamoyl}propyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-phenylethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}ethyl]carbamoyl}-2-methylbutyl]carbamoyl}propanoic acid | null | null | null |
InChI=1S/C22H17ClN6O3S/c23-19-6-3-17(4-7-19)22-11-20(8-5-18(22)12-24)29(28-14-26-27-15-28)13-16-1-9-21(10-2-16)32-33(25,30)31/h1-11,14-15H,13H2,(H2,25,30,31) | ABJJXKKJQZTXNP-UHFFFAOYSA-N | C1=CC(=CC=C1CN(C2=CC(=C(C=C2)C#N)C3=CC=C(C=C3)Cl)N4C=NN=C4)OS(=O)(=O)N | C22H17ClN6O3S | C1=CC(=CC=C1CN(C2=CC(=C(C=C2)C#N)C3=CC=C(C=C3)Cl)N4C=NN=C4)OS(=O)(=O)N | [4-[[3-(4-chlorophenyl)-4-cyano-N-(1,2,4-triazol-4-yl)anilino]methyl]phenyl] sulfamate | 4-[({4'-chloro-6-cyano-[1,1'-biphenyl]-3-yl}(4H-1,2,4-triazol-4-yl)amino)methyl]phenyl sulfamate | null | null | null |
InChI=1S/C33H28ClF2N7O3/c1-20(44)41-24-13-25(38-16-24)18-46-43-28(6-3-11-35)26-8-9-29-31(32(26)36)33(40-19-39-29)42-23-7-10-30(27(34)14-23)45-17-22-5-2-4-21(12-22)15-37/h2,4-5,7-10,12,14,19,24-25,38H,11,13,16-18H2,1H3,(H,41,44)(H,39,40,42)/b43-28+/t24-,25+/m1/s1 | ABJODECDRYJIMQ-FVHCQLLRSA-N | CC(=O)N[C@H]1CN[C@H](CO\N=C(/C#CCF)C2=C(F)C3=C(C=C2)N=CN=C3NC2=CC(Cl)=C(OCC3=CC(=CC=C3)C#N)C=C2)C1 | C33H28ClF2N7O3 | CC(=O)NC1CNC(CON=C(C#CCF)C2=C(F)C3=C(C=C2)N=CN=C3NC2=CC(Cl)=C(OCC3=CC(=CC=C3)C#N)C=C2)C1 | null | N-[(3R,5S)-5-({[(E)-{1-[4-({3-chloro-4-[(3-cyanophenyl)methoxy]phenyl}amino)-5-fluoroquinazolin-6-yl]-4-fluorobut-2-yn-1-ylidene}amino]oxy}methyl)pyrrolidin-3-yl]acetamide | null | null | null |
InChI=1S/C19H14N2O/c22-19-16-7-3-4-8-17(16)21-18(12-20-19)15-10-9-13-5-1-2-6-14(13)11-15/h1-11H,12H2,(H,20,22) | ABJPMCPOFFTLHT-UHFFFAOYSA-N | O=C1NCC(=NC2=CC=CC=C12)C1=CC2=C(C=CC=C2)C=C1 | C19H14N2O | null | null | 2-(naphthalen-2-yl)-4,5-dihydro-3H-1,4-benzodiazepin-5-one | null | null | null |
InChI=1S/C56H34N4/c1-4-16-40-37(13-1)38-14-2-5-17-41(38)50-32-36(60-53-23-9-7-19-45(53)46-20-8-10-24-54(46)60)26-28-44(50)43-27-25-35(31-49(40)43)59-33-51-42-18-6-3-15-39(42)47-21-11-29-57-55(47)56-48(52(51)34-59)22-12-30-58-56/h1-34H/b38-37-,44-43-,49-40-,50-41- | ABJPQDIWATWUGI-CIHQMHCFSA-N | C1=C2C(=CN1C1=C/C3=C4\C=CC=C\C\4=C4/C=CC=C/C/4=C4\C=C(C=C\C\4=C\3/C=C1)N1C3=CC=CC=C3C3=CC=CC=C13)C1=CC=CN=C1C1=NC=CC=C1C1=CC=CC=C21 | C56H34N4 | null | null | 4-[7-(9H-carbazol-9-yl)tetraphenylen-2-yl]-4,11,14-triazapentacyclo[17.4.0.0²,⁶.0⁷,¹².0¹³,¹⁸]tricosa-1(23),2,5,7,9,11,13,15,17,19,21-undecaene | null | null | null |
InChI=1S/C10H16ClO11P3/c11-24(13,18-1-9-2-20-25(14,21-3-9)22-4-9)19-6-10-5-17-23(12,7-15-10)8-16-10/h1-8H2 | ABJWSGIFPAVXFK-UHFFFAOYSA-N | Cl[P](=O)(OCC12CO[P](=O)(OC1)OC2)OCC12CO[P](=O)(CO1)CO2 | C10H16ClO11P3 | null | null | {1-oxo-2,5,8-trioxa-1λ⁵-phosphabicyclo[2.2.2]octan-4-yl}methyl {1-oxo-2,6,7-trioxa-1λ⁵-phosphabicyclo[2.2.2]octan-4-yl}methyl phosphorochloridate | null | null | null |
InChI=1S/C21H28N4O/c22-20(26)8-10-23-12-15-4-6-18(7-5-15)25-11-9-17-14-24-13-16-2-1-3-19(25)21(16)17/h1-3,13-15,18,23H,4-12H2,(H2,22,26) | ABJYHXQPEKZBDU-UHFFFAOYSA-N | NC(=O)CCNCC1CCC(CC1)N1CCC2=C3C(C=CC=C13)=CN=C2 | C21H28N4O | null | null | 3-{[(4-{2,7-diazatricyclo[7.3.1.0⁵,¹³]trideca-1(12),5(13),6,8,10-pentaen-2-yl}cyclohexyl)methyl]amino}propanamide | null | null | null |
InChI=1S/C14H10FN3O3S/c1-2-10-6-14(7-16,8-17)13-11-5-9(15)3-4-12(11)21-22(19,20)18(10)13/h2-5,10,13H,1,6H2/t10-,13-/m0/s1 | ABJYIEXXBPLRHJ-RLQDDWLSSA-N | [H][C@@]12N([C@H](CC1(C#N)C#N)C=C)[S](=O)(=O)OC1=CC=C(F)C=C21 | C14H10FN3O3S | null | null | (2R,5R)-5-ethenyl-12-fluoro-7,7-dioxo-8-oxa-7λ⁶-thia-6-azatricyclo[7.4.0.0²,⁶]trideca-1(13),9,11-triene-3,3-dicarbonitrile | null | null | null |
InChI=1S/C15H9F6N5O2/c1-26-6-10(28-15(19,20)21)12(25-26)11-9(2-8(16)5-22-11)27-14-23-3-7(4-24-14)13(17)18/h2-6,13H,1H3 | ABJYLBOJFLKSRW-UHFFFAOYSA-N | CN1C=C(OC(F)(F)F)C(=N1)C1=C(OC2=NC=C(C=N2)C(F)F)C=C(F)C=N1 | C15H9F6N5O2 | null | null | 5-(difluoromethyl)-2-({5-fluoro-2-[1-methyl-4-(trifluoromethoxy)-1H-pyrazol-3-yl]pyridin-3-yl}oxy)pyrimidine | null | null | null |
InChI=1S/C21H15ClFN3O/c1-12-4-3-5-15(19(12)22)20-16-10-14(27-2)7-9-17(16)25-21(26-20)18-8-6-13(23)11-24-18/h3-11H,1-2H3 | ABKAKNLDZDZHES-UHFFFAOYSA-N | COC1=CC2=C(C=C1)N=C(N=C2C1=C(Cl)C(C)=CC=C1)C1=CC=C(F)C=N1 | C21H15ClFN3O | null | null | 4-(2-chloro-3-methylphenyl)-2-(5-fluoropyridin-2-yl)-6-methoxyquinazoline | null | null | null |
InChI=1S/C28H33NO6S/c1-27(2,3)34-24(31)12-13-29(16-18-14-23(36-17-18)26(33)35-28(4,5)6)25(32)22-9-7-8-19-15-20(30)10-11-21(19)22/h7-11,14-15,17,30H,12-13,16H2,1-6H3 | ABKGFZOJVKMDNO-UHFFFAOYSA-N | CC(C)(C)OC(=O)CCN(CC1=CSC(=C1)C(=O)OC(C)(C)C)C(=O)C1=CC=CC2=C1C=CC(O)=C2 | C28H33NO6S | null | null | tert-butyl 4-({N-[3-(tert-butoxy)-3-oxopropyl]-1-(6-hydroxynaphthalen-1-yl)formamido}methyl)thiophene-2-carboxylate | null | null | null |
InChI=1S/C24H24N2O6.C11H11Cl2NO2/c27-20-15-6-7-16(12-15)21(28)19(20)22(29)17-13-25-23(14-4-2-1-3-5-14)26(24(17)30)9-8-18-31-10-11-32-18;1-7-6-16-9-5-3-2-4-8(9)14(7)11(15)10(12)13/h1-5,13,15-16,18,27H,6-12H2;2-5,7,10H,6H2,1H3 | ABKIYIBTTIGYHL-UHFFFAOYSA-N | CC1COC2=CC=CC=C2N1C(=O)C(Cl)Cl.OC1=C(C(=O)C2=CN=C(N(CCC3OCCO3)C2=O)C2=CC=CC=C2)C(=O)C2CCC1C2 | C35H35Cl2N3O8 | null | null | 2,2-dichloro-1-(3-methyl-3,4-dihydro-2H-1,4-benzoxazin-4-yl)ethan-1-one; 3-[2-(1,3-dioxolan-2-yl)ethyl]-5-{2-hydroxy-4-oxobicyclo[3.2.1]oct-2-ene-3-carbonyl}-2-phenyl-3,4-dihydropyrimidin-4-one | null | null | null |
InChI=1S/C23H21N7/c1-2-19-22(28-17(1)14-3-8-24-9-4-14)23(30-29-19)20-13-16-18(27-20)7-12-26-21(16)15-5-10-25-11-6-15/h1-2,5-7,10-14,24,27H,3-4,8-9H2,(H,29,30) | ABKJDGSRVPGWSJ-UHFFFAOYSA-N | C1CNCCC1C2=NC3=C(C=C2)NN=C3C4=CC5=C(N4)C=CN=C5C6=CC=NC=C6 | C23H21N7 | C1CNCCC1C2=NC3=C(C=C2)NN=C3C4=CC5=C(N4)C=CN=C5C6=CC=NC=C6 | 5-piperidin-4-yl-3-(4-pyridin-4-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridine | 4-{2-[5-(piperidin-4-yl)-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl}pyridine | null | null | null |
InChI=1S/C5H10NO6P/c7-3-6(8)4-1-2-5(12-4)13(9,10)11/h3-5,8H,1-2H2,(H2,9,10,11) | ABKJSYSCDUTRKK-UHFFFAOYSA-N | ON(C=O)C1CCC(O1)[P](O)(O)=O | C5H10NO6P | C1CC(OC1N(C=O)O)P(=O)(O)O | [5-[formyl(hydroxy)amino]oxolan-2-yl]phosphonic acid | [5-(N-hydroxyformamido)oxolan-2-yl]phosphonic acid | {"alternativeparents":["CHEMONTID:0001302","CHEMONTID:0000376","CHEMONTID:0004140","CHEMONTID:0000400","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"class":"CHEMONTID:0001967","directparent":"CHEMONTID:0001967","intermediatenodes":[],"kingdom":"CHEMONTID:0000000","molecularframework"... | null | null |
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