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/C27H31F2N5O6S/c1-38-10-11-40-20-2-3-22(25(15-20)30-19-5-8-39-9-6-19)27(35)31-26-23-16-34(7-4-24(23)32-33-26)41(36,37)21-13-17(28)12-18(29)14-21/h2-3,12-15,19,30H,4-11,16H2,1H3,(H2,31,32,33,35) | ADUTZKKAFAHSNK-UHFFFAOYSA-N | COCCOC1=CC(NC2CCOCC2)=C(C=C1)C(=O)NC1=NNC2=C1CN(CC2)[S](=O)(=O)C1=CC(F)=CC(F)=C1 | C27H31F2N5O6S | COCCOC1=CC(NC2CCOCC2)=C(C=C1)C(=O)NC1=NNC2=C1CN(CC2)S(=O)(=O)C1=CC(F)=CC(F)=C1 | N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-(2-methoxyethoxy)-2-(oxan-4-ylamino)benzamide | N-[5-(3,5-difluorobenzenesulfonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]-4-(2-methoxyethoxy)-2-[(oxan-4-yl)amino]benzamide | {"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000281","CHEMONTID:0004413","CHEMONTID:0004670","CHEMONTID:0004233","CHEMONTID:0000284","CHEMONTID:0003924","CHEMONTID:0004742","CHEMONTID:0000321","CHEMONTID:0000128","CHEMONTID:0002458","CHEMONTID:0001100","CHEMONTID:0002012","CHEMONTID:0001031","CHEMONTID:000... | {"jp":2,"ep":1,"ca":1,"us":2} | null |
InChI=1S/C39H62N10O9/c1-7-22(4)33(49-31(50)18-41)38(56)48-30(17-25-19-42-27-13-9-8-12-26(25)27)37(55)45-23(5)34(52)46-28(14-10-11-15-40)36(54)47-29(16-21(2)3)35(53)43-20-32(51)44-24(6)39(57)58/h8-9,12-13,19,21-24,28-30,33,42H,7,10-11,14-18,20,40-41H2,1-6H3,(H,43,53)(H,44,51)(H,45,55)(H,46,52)(H,47,54)(H,48,56)(H,49,50)... | ADUUQGPZKJHYBT-YMUJPYNRSA-N | CC[C@H](C)[C@H](NC(=O)CN)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](C)C(O)=O | C39H62N10O9 | null | null | (2S)-2-{2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-(2-aminoacetamido)-3-methylpentanamido]-3-(1H-indol-3-yl)propanamido]propanamido]hexanamido]-4-methylpentanamido]acetamido}propanoic acid | null | null | null |
InChI=1S/C22H19ClF2N6/c1-30(13-18-4-5-18)29-21(22(24,25)31-15-26-14-28-31)20-11-8-17(12-27-20)3-2-16-6-9-19(23)10-7-16/h6-12,14-15,18H,4-5,13H2,1H3 | ADUWRZYZEIHGPV-UHFFFAOYSA-N | CN(CC1CC1)N=C(C1=CC=C(C=N1)C#CC1=CC=C(Cl)C=C1)C(F)(F)N1C=NC=N1 | C22H19ClF2N6 | null | null | 5-[2-(4-chlorophenyl)ethynyl]-2-{1-[2-(cyclopropylmethyl)-2-methylhydrazin-1-ylidene]-2,2-difluoro-2-(1H-1,2,4-triazol-1-yl)ethyl}pyridine | null | null | null |
InChI=1S/C61H97N15O26/c1-9-29(6)49(59(99)74-37(23-27(2)3)56(96)67-31(8)61(101)102)75-55(95)32(12-17-43(80)81)68-42(79)26-64-41(78)25-65-51(91)38(24-40(62)77)73-50(90)30(7)66-52(92)33(13-18-44(82)83)69-53(93)34(14-19-45(84)85)70-54(94)35(15-20-46(86)87)71-57(97)39-11-10-22-76(39)60(100)36(16-21-47(88)89)72-58(98)48(63)2... | ADUZIWBVDAXSNV-ZXUGGKHESA-N | CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(O)=O | C61H97N15O26 | null | null | (4S)-4-{[(2S)-1-[(2S)-2-[(2S)-2-amino-3-methylbutanamido]-4-carboxybutanoyl]pyrrolidin-2-yl]formamido}-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-2-carbamoyl-1-({[({[(1S)-3-carboxy-1-{[(1S,2S)-1-{[(1S)-1-{[(1S)-1-carboxyethyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-methylbutyl]carbamoyl}propyl]carbamoyl}methyl)carbamoyl]methyl}... | null | null | null |
InChI=1S/C37H69N11O11S/c1-19(2)28(35(56)45-25(13-9-11-16-39)34(55)46-26(37(58)59)14-17-60-7)47-36(57)29(23(6)49)48-32(53)22(5)43-31(52)21(4)42-27(50)18-41-30(51)20(3)44-33(54)24(40)12-8-10-15-38/h19-26,28-29,49H,8-18,38-40H2,1-7H3,(H,41,51)(H,42,50)(H,43,52)(H,44,54)(H,45,56)(H,46,55)(H,47,57)(H,48,53)(H,58,59)/t20-,21... | ADVAWGITZTXQCB-NSPKMXIZSA-N | CSCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)CCCCN)[C@@H](C)O)C(C)C)C(O)=O | C37H69N11O11S | null | null | (2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2,6-diaminohexanamido]propanamido]acetamido}propanamido]propanamido]-3-hydroxybutanamido]-3-methylbutanamido]hexanamido]-4-(methylsulfanyl)butanoic acid | null | null | null |
InChI=1S/C18H12ClF6N9O2/c1-8-15(36-7-9-10(19)4-3-5-11(9)33-16(35)32(2)30-31-33)26-6-12(27-8)34-28-13(17(20,21)22)14(29-34)18(23,24)25/h3-6H,7H2,1-2H3 | ADVCUGAIRCSYSI-UHFFFAOYSA-N | CN1N=NN(C1=O)C1=C(COC2=C(C)N=C(C=N2)N2N=C(C(=N2)C(F)(F)F)C(F)(F)F)C(Cl)=CC=C1 | C18H12ClF6N9O2 | null | null | 1-{2-[({5-[4,5-bis(trifluoromethyl)-2H-1,2,3-triazol-2-yl]-3-methylpyrazin-2-yl}oxy)methyl]-3-chlorophenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C24H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24(26)27-22-23-18-17-20-25-21-23/h2,17-18,20-21H,1,3-16,19,22H2 | ADVIIWNPWKWNEF-UHFFFAOYSA-N | C=CCCCCCCCCCCCCCCCC(=O)OCC1=CN=CC=C1 | C24H39NO2 | C=CCCCCCCCCCCCCCCCC(=O)OCC1=CN=CC=C1 | pyridin-3-ylmethyl octadec-17-enoate | (pyridin-3-yl)methyl octadec-17-enoate | {"alternativeParents":["CHEMONTID:0000089","CHEMONTID:0004144","CHEMONTID:0001238","CHEMONTID:0001137","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0000324","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromat... | null | null |
InChI=1S/C41H46N5O6PSi/c1-41(2,3)54(33-20-12-6-13-21-33,34-22-14-7-15-23-34)51-27-36-35(24-37(52-36)46-29-45-38-39(42)43-28-44-40(38)46)48-30-53(47,49-25-31-16-8-4-9-17-31)50-26-32-18-10-5-11-19-32/h4-23,28-29,35-37H,24-27,30H2,1-3H3,(H2,42,43,44)/t35-,36+,37+/m0/s1 | ADVQAMWTPOBHBK-HKIDPNTFSA-N | CC(C)(C)[Si](OC[C@H]1O[C@H](C[C@@H]1OC[P](=O)(OCC1=CC=CC=C1)OCC1=CC=CC=C1)N1C=NC2=C(N)N=CN=C12)(C1=CC=CC=C1)C1=CC=CC=C1 | C41H46N5O6PSi | CC(C)(C)[Si](OCC1OC(CC1OCP(=O)(OCC1=CC=CC=C1)OCC1=CC=CC=C1)N1C=NC2=C(N)N=CN=C12)(C1=CC=CC=C1)C1=CC=CC=C1 | null | dibenzyl ({[(2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-2-{[(tert-butyldiphenylsilyl)oxy]methyl}oxolan-3-yl]oxy}methyl)phosphonate | null | null | null |
InChI=1S/C68H60N4O8.Pd/c1-5-9-25-77-65(73)47-29-45(30-48(33-47)66(74)78-26-10-6-2)61-57-23-21-51(69-57)39-59-53-35-41-17-13-15-19-43(41)37-55(53)63(71-59)62(46-31-49(67(75)79-27-11-7-3)34-50(32-46)68(76)80-28-12-8-4)64-56-38-44-20-16-14-18-42(44)36-54(56)60(72-64)40-52-22-24-58(61)70-52;/h13-24,29-40H,5-12,25-28H2,1-4H... | ADVQISYRZPSVCN-UHFFFAOYSA-N | CCCCOC(=O)C1=CC(=CC(=C1)C(=O)OCCCC)C1=C2C=CC3=CC4=[N]5C(C6=CC7=CC=CC=C7C=C46)=C(C4=C6C=C7C=CC=CC7=CC6=C6C=C7C=CC1=[N]7[Pd++]5([N-]23)[N-]46)C1=CC(=CC(=C1)C(=O)OCCCC)C(=O)OCCCC | C68H60N4O8Pd | null | null | null | null | null | null |
InChI=1S/C16H18N4S/c1-11(2)4-7-14-8-18-16(21-14)15(13-5-6-13)12(3)20-10-17-9-19-20/h8-12H,5-6H2,1-3H3 | ADVSMGVAXZVXII-UHFFFAOYSA-N | CC(C)C#CC1=CN=C(S1)C(C(C)N1C=NC=N1)=C1CC1 | C16H18N4S | null | null | 1-{1-cyclopropylidene-1-[5-(3-methylbut-1-yn-1-yl)-1,3-thiazol-2-yl]propan-2-yl}-1H-1,2,4-triazole | null | null | null |
InChI=1S/C30H29N7OS/c1-18-33-26(20-7-4-8-21(16-20)28-35-30(31)37-36-28)27(39-18)29(38)34-24-14-12-19(13-15-24)25-11-3-2-6-22(25)17-32-23-9-5-10-23/h2-4,6-8,11-16,23,32H,5,9-10,17H2,1H3,(H,34,38)(H3,31,35,36,37) | ADVSQOZDEIXSQG-UHFFFAOYSA-N | CC1=NC(=C(S1)C(=O)NC1=CC=C(C=C1)C1=C(CNC2CCC2)C=CC=C1)C1=CC(=CC=C1)C1=NN=C(N)N1 | C30H29N7OS | null | null | 4-[3-(5-amino-4H-1,2,4-triazol-3-yl)phenyl]-N-{2'-[(cyclobutylamino)methyl]-[1,1'-biphenyl]-4-yl}-2-methyl-1,3-thiazole-5-carboxamide | null | null | null |
InChI=1S/C33H37ClN4O3/c1-22(39)27-16-28(31(40)35-2)18-30(17-27)36-32(41)37-33(19-25-5-3-4-6-26(25)20-33)21-38-13-11-24(12-14-38)15-23-7-9-29(34)10-8-23/h3-10,16-18,24H,11-15,19-21H2,1-2H3,(H,35,40)(H2,36,37,41) | ADVXQCXXBXESFW-UHFFFAOYSA-N | CNC(=O)C1=CC(=CC(NC(=O)NC2(CN3CCC(CC4=CC=C(Cl)C=C4)CC3)CC3=CC=CC=C3C2)=C1)C(C)=O | C33H37ClN4O3 | null | null | 3-acetyl-5-({[2-({4-[(4-chlorophenyl)methyl]piperidin-1-yl}methyl)-2,3-dihydro-1H-inden-2-yl]carbamoyl}amino)-N-methylbenzamide | null | null | null |
InChI=1S/C25H15ClF4N8OS/c26-18-10-7-14(11-17(18)23(31)32)21-20(22(27)40-35-21)24(39)34-15-8-5-13(6-9-15)16-3-1-2-4-19(16)38-36-33-12-37(38)25(28,29)30/h1-12H,(H3-,31,32,34,36,39)/p+1 | ADVYJYKYKOGCLS-UHFFFAOYSA-O | NC(=N)C1=C(Cl)C=CC(=C1)C1=NSC(F)=C1C(=O)NC1=CC=C(C=C1)C1=C(C=CC=C1)[N+]1=NN=CN1C(F)(F)F | C25H16ClF4N8OS | null | null | 2-{4'-[3-(3-carbamimidoyl-4-chlorophenyl)-5-fluoro-1,2-thiazole-4-amido]-[1,1'-biphenyl]-2-yl}-1-(trifluoromethyl)-1H-1,2λ⁵,3,4-tetrazol-2-ylium | null | null | null |
InChI=1S/C20H20F3NO6S3/c1-5-13-15(14-16(25)10(2)32(27,28)19(3,4)17(14)26)24-18(31-13)11-6-8-12(9-7-11)33(29,30)20(21,22)23/h6-10,26H,5H2,1-4H3 | ADWAJTSNTNUSLQ-UHFFFAOYSA-N | CCC1=C(N=C(S1)C1=CC=C(C=C1)[S](=O)(=O)C(F)(F)F)C1=C(O)C(C)(C)[S](=O)(=O)C(C)C1=O | C20H20F3NO6S3 | null | null | 4-[5-ethyl-2-(4-trifluoromethanesulfonylphenyl)-1,3-thiazol-4-yl]-5-hydroxy-2,6,6-trimethyl-3,6-dihydro-2H-1λ⁶-thiopyran-1,1,3-trione | null | null | null |
InChI=1S/C31H36N4O6S/c1-31(2,3)41-30(40)34-22(17-20-11-6-4-7-12-20)27-32-19-25(42-27)26(36)33-23(18-21-13-8-5-9-14-21)28(37)35-16-10-15-24(35)29(38)39/h4-9,11-14,19,22-24H,10,15-18H2,1-3H3,(H,33,36)(H,34,40)(H,38,39)/t22-,23+,24+/m1/s1 | ADWDDPGXCUTZMU-SGNDLWITSA-N | CC(C)(C)OC(=O)N[C@H](CC1=CC=CC=C1)C1=NC=C(S1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(O)=O | C31H36N4O6S | null | null | (2S)-1-[(2S)-2-({2-[(1R)-1-{[(tert-butoxy)carbonyl]amino}-2-phenylethyl]-1,3-thiazol-5-yl}formamido)-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid | null | null | null |
InChI=1S/C19H27N5O5S/c1-28-16-9-13-15(10-17(16)29-2)22-11-14(19(20)25)18(13)24-7-4-12(5-8-24)3-6-23-30(21,26)27/h9-12,23H,3-8H2,1-2H3,(H2,20,25)(H2,21,26,27) | ADWFWTKCWHNQPE-UHFFFAOYSA-N | COC1=C(C=C2C(=C1)C(=C(C=N2)C(=O)N)N3CCC(CC3)CCNS(=O)(=O)N)OC | C19H27N5O5S | COC1=C(C=C2C(=C1)C(=C(C=N2)C(=O)N)N3CCC(CC3)CCNS(=O)(=O)N)OC | 6,7-dimethoxy-4-[4-[2-(sulfamoylamino)ethyl]piperidin-1-yl]quinoline-3-carboxamide | 6,7-dimethoxy-4-{4-[2-(sulfamoylamino)ethyl]piperidin-1-yl}quinoline-3-carboxamide | null | null | null |
InChI=1S/CO.H2O/c1-2;/h;1H2/i1+1; | ADWQNXMVZMCRRO-YTBWXGASSA-N | O.[13C-]#[O+] | CH2O2 | null | null | (¹³C)methanidylidyneoxidanium hydrate | null | null | null |
InChI=1S/C34H21N3/c1-2-6-22(7-3-1)23-12-16-27(17-13-23)37-28-18-14-24-10-11-25-8-4-20-35-33(25)30(24)31(28)32-29(37)19-15-26-9-5-21-36-34(26)32/h1-21H | ADWRXYLVWAYGKY-UHFFFAOYSA-N | C1=CC=C(C=C1)C1=CC=C(C=C1)N1C2=CC=C3C=CC=NC3=C2C2=C1C=CC1=C2C2=NC=CC=C2C=C1 | C34H21N3 | null | null | 15-{[1,1'-biphenyl]-4-yl}-4,15,23-triazahexacyclo[12.11.0.0²,¹¹.0³,⁸.0¹⁶,²⁵.0¹⁹,²⁴]pentacosa-1(14),2(11),3,5,7,9,12,16,18,20,22,24-dodecaene | null | null | null |
InChI=1S/C13H12N2O4/c1-19-13(18)9-2-3-10(11(16)6-9)8-15-5-4-14-7-12(15)17/h2-7,16H,8H2,1H3 | ADWUQEOYPXJUCL-UHFFFAOYSA-N | COC(=O)C1=CC(=C(C=C1)CN2C=CN=CC2=O)O | C13H12N2O4 | COC(=O)C1=CC(=C(C=C1)CN2C=CN=CC2=O)O | methyl 3-hydroxy-4-[(2-oxopyrazin-1-yl)methyl]benzoate | methyl 3-hydroxy-4-[(2-oxo-1,2-dihydropyrazin-1-yl)methyl]benzoate | null | null | null |
InChI=1S/C17H13N3O/c1-11-5-7-14-13-8-6-12(21)10-15(13)20(17(14)19-11)16-4-2-3-9-18-16/h2-10,21H,1H3 | ADXBDQXIUJGSDW-UHFFFAOYSA-N | CC1=CC=C2C3=CC=C(O)C=C3N(C2=N1)C1=CC=CC=N1 | C17H13N3O | null | null | 2-methyl-9-(pyridin-2-yl)-9H-pyrido[2,3-b]indol-7-ol | null | null | null |
InChI=1S/C86H134N26O28/c1-42(2)33-55(69(89)125)100-64(116)40-97-72(128)57(35-46-15-8-7-9-16-46)106-71(127)45(6)98-79(135)58(36-47-21-23-48(114)24-22-47)108-81(137)56(34-43(3)4)107-75(131)52(20-14-32-96-86(92)93)104-83(139)61(39-68(123)124)111-76(132)51(19-13-31-95-85(90)91)102-74(130)50(17-10-11-29-87)103-82(138)59(37-... | ADXHOPQSXFGWCF-IPNNUFCYSA-N | CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]1CCCN1)C... | C86H134N26O28 | null | null | (4S)-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-[({[(1S)-1-carbamoyl-3-methylbutyl]carbamoyl}methyl)carbamoyl]-2-phenylethyl]carbamoyl}ethyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}-3-methylbutyl]carbamoyl}butyl]... | null | null | null |
InChI=1S/C11H13ClO2S/c1-11(2,13)7-8-15(14)10-5-3-9(12)4-6-10/h3-8,13H,1-2H3/b8-7- | ADXPQETVZUFZMJ-FPLPWBNLSA-N | CC(C)(O)\C=C/[S](=O)C1=CC=C(Cl)C=C1 | C11H13ClO2S | null | null | (3Z)-4-(4-chlorobenzenesulfinyl)-2-methylbut-3-en-2-ol | null | null | null |
InChI=1S/C23H17ClN2O3/c1-6-14-8-11-17-16(12-14)10-9-15(7-2)18(17)19-20(29-23(28)13(3)4)21(24)25-26(5)22(19)27/h1-2,8-13H,3-5H3 | ADXUTWYGMWMERT-UHFFFAOYSA-N | CC(C)C(=O)OC1=C(C(=O)N(C)N=C1Cl)C1=C(C=CC2=C1C=CC(=C2)C#C)C#C | C23H17ClN2O3 | null | null | 3-chloro-5-(2,6-diethynylnaphthalen-1-yl)-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl 2-methylpropanoate | null | null | null |
InChI=1S/C9H6N2O5S.Na/c12-8(13)4-16-9-10-6-2-1-5(11(14)15)3-7(6)17-9;/h1-3H,4H2,(H,12,13); | ADXVOVPDUYJHQW-UHFFFAOYSA-N | [Na].OC(=O)COC1=NC2=CC=C(C=C2S1)[N](=O)=O | C9H6N2NaO5S | null | null | 2-[(6-nitro-1,3-benzothiazol-2-yl)oxy]acetic acid sodium | null | null | null |
InChI=1S/C24H38O2/c1-23-14-5-3-7-17(23)9-10-18-19-11-12-21(24(19,2)15-13-20(18)23)26-22-8-4-6-16-25-22/h7,18-22H,3-6,8-16H2,1-2H3/t18-,19-,20-,21-,22?,23-,24-/m0/s1 | ADXYMPMRQZTUDJ-BJHVUINJSA-N | [H][C@@]12CC[C@H](OC3CCCCO3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CCCC[C@]12C | C24H38O2 | [H]C12CCC(OC3CCCCO3)C1(C)CCC1([H])C2([H])CCC2=CCCCC12C | 2-[[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]oxane | 2-{[(1S,3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]oxy}oxane | {"alternativeParents":["CHEMONTID:0002978","CHEMONTID:0002012","CHEMONTID:0004140","CHEMONTID:0001656","CHEMONTID:0004150"],"directParent":"CHEMONTID:0003568","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic heteropolycyclic compounds","subclass":"CHEMONTID:0003568","substituents":["... | {"ep":2,"us":2} | null |
InChI=1S/C28H30FNO4S/c1-2-34-24(33)15-20(32)14-19(31)12-13-22-25(16-8-10-18(29)11-9-16)26-21-4-3-5-23(21)35-28(26)30-27(22)17-6-7-17/h8-13,17,19-20,31-32H,2-7,14-15H2,1H3/b13-12+/t19-,20-/m1/s1 | ADYCXHJNJGRTRT-NQHJCFGNSA-N | CCOC(=O)C[C@H](O)C[C@H](O)\C=C\C1=C(N=C2SC3=C(CCC3)C2=C1C1=CC=C(F)C=C1)C1CC1 | C28H30FNO4S | CCOC(=O)CC(O)CC(O)C=CC1=C(N=C2SC3=C(CCC3)C2=C1C1=CC=C(F)C=C1)C1CC1 | null | ethyl (3R,5S,6E)-7-[10-cyclopropyl-12-(4-fluorophenyl)-7-thia-9-azatricyclo[6.4.0.0²,⁶]dodeca-1(12),2(6),8,10-tetraen-11-yl]-3,5-dihydroxyhept-6-enoate | null | null | null |
InChI=1S/C19H19BClNO4/c1-13-10-15-12-25-20(23)18(15)17(11-13)19(22-26-9-3-8-21)14-4-6-16(24-2)7-5-14/h3-8,10-11,23H,9,12H2,1-2H3 | ADYFIZYSKYOTJB-UHFFFAOYSA-N | COC1=CC=C(C=C1)C(=NOCC=CCl)C1=C2B(O)OCC2=CC(C)=C1 | C19H19BClNO4 | null | null | 7-({[(3-chloroprop-2-en-1-yl)oxy]imino}(4-methoxyphenyl)methyl)-5-methyl-1,3-dihydro-2,1-benzoxaborol-1-ol | null | null | null |
InChI=1S/C21H21ClN2O4/c1-2-5-21(25)28-11-10-19(16-7-4-9-18(13-16)24(26)27)20(14-23)15-6-3-8-17(22)12-15/h3-4,6-9,12-13,19-20H,2,5,10-11H2,1H3/t19-,20+/m0/s1 | ADYJRTYQKTVNRK-VQTJNVASSA-N | CCCC(=O)OCC[C@H]([C@H](C#N)C1=CC(Cl)=CC=C1)C1=CC(=CC=C1)[N](=O)=O | C21H21ClN2O4 | null | null | (3R,4S)-4-(3-chlorophenyl)-4-cyano-3-(3-nitrophenyl)butyl butanoate | null | null | null |
InChI=1S/C15H10F2O4.2C12H11N/c16-10-3-1-2-8(6-10)9-4-5-12(17)11(7-9)13(14(18)19)15(20)21;2*1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-7,13H,(H,18,19)(H,20,21);2*1-10,13H | ADYJWDYSEHXSHH-UHFFFAOYSA-N | OC(=O)C(C(O)=O)C1=CC(=CC=C1F)C1=CC(F)=CC=C1.N(C1=CC=CC=C1)C1=CC=CC=C1.N(C1=CC=CC=C1)C1=CC=CC=C1 | C39H32F2N2O4 | null | null | 2-{3',4-difluoro-[1,1'-biphenyl]-3-yl}propanedioic acid; bis(N-phenylaniline) | null | null | null |
InChI=1S/C26H30F2N6O3S/c1-6-16-14-17(23-24(37-25(27)28)19(7-2)32(4)29-23)12-13-22(16)38-15-18-20(10-9-11-21(18)36-8-3)34-26(35)33(5)30-31-34/h9-14,25H,6-8,15H2,1-5H3 | ADYLXHXCWKAUMB-UHFFFAOYSA-N | CCOC1=CC=CC(N2N=NN(C)C2=O)=C1CSC1=C(CC)C=C(C=C1)C1=NN(C)C(CC)=C1OC(F)F | C26H30F2N6O3S | null | null | 1-{2-[({4-[4-(difluoromethoxy)-5-ethyl-1-methyl-1H-pyrazol-3-yl]-2-ethylphenyl}sulfanyl)methyl]-3-ethoxyphenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C17H8BrClF6N2O2/c18-15-26-14(19)13(11-9(20)4-5-10(12(11)21)29-17(24)25)27(15)7-2-1-3-8(6-7)28-16(22)23/h1-6,16-17H | ADYMLLZFOAXFJW-UHFFFAOYSA-N | FC(F)OC1=CC=CC(=C1)N1C(Br)=NC(Cl)=C1C1=C(F)C(OC(F)F)=CC=C1F | C17H8BrClF6N2O2 | FC(F)OC1=CC=CC(=C1)N1C(Br)=NC(Cl)=C1C1=C(F)C(OC(F)F)=CC=C1F | null | 2-bromo-4-chloro-5-[3-(difluoromethoxy)-2,6-difluorophenyl]-1-[3-(difluoromethoxy)phenyl]-1H-imidazole | null | null | null |
InChI=1S/C27H32F2N2O2/c1-18-23(11-9-19-8-10-21-17-30-27(32)25(21)15-19)24(20-5-3-6-22(16-20)33-2)12-14-31(18)13-4-7-26(28)29/h3,5-8,10,15-16,18,23-24H,4,9,11-14,17H2,1-2H3,(H,30,32)/t18-,23-,24+/m1/s1 | ADYYINKCOREMMQ-IHFAIQEQSA-N | COC1=CC=CC(=C1)[C@@H]1CCN(CCC=C(F)F)[C@H](C)[C@H]1CCC1=CC=C2CNC(=O)C2=C1 | C27H32F2N2O2 | null | null | 6-{2-[(2R,3S,4R)-1-(4,4-difluorobut-3-en-1-yl)-4-(3-methoxyphenyl)-2-methylpiperidin-3-yl]ethyl}-2,3-dihydro-1H-isoindol-1-one | null | null | null |
InChI=1S/C20H13BrCl2F2N4O3S/c1-28-20(30)29(27-26-28)14-3-2-4-15(32-19(24)25)11(14)9-31-16-6-5-10(7-12(16)22)17-8-13(23)18(21)33-17/h2-8,19H,9H2,1H3 | ADZBOUIXULTMRQ-UHFFFAOYSA-N | CN1N=NN(C1=O)C1=C(COC2=C(Cl)C=C(C=C2)C2=CC(Cl)=C(Br)S2)C(OC(F)F)=CC=C1 | C20H13BrCl2F2N4O3S | null | null | 1-(2-{[4-(5-bromo-4-chlorothiophen-2-yl)-2-chlorophenoxy]methyl}-3-(difluoromethoxy)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C10H10Cl3NO2/c1-2-5-14-10(15)7-4-3-6(16-7)8(11)9(12)13/h3-4H,2,5H2,1H3,(H,14,15) | ADZBYBMSUKLENU-UHFFFAOYSA-N | CCCNC(=O)C1=CC=C(O1)C(Cl)=C(Cl)Cl | C10H10Cl3NO2 | null | null | N-propyl-5-(1,2,2-trichloroethenyl)furan-2-carboxamide | null | null | null |
InChI=1S/C52H56N2O2/c1-3-5-7-9-11-15-34-55-49-37-45(29-25-40-24-26-43-28-27-41-18-17-19-42-30-31-46(40)52(43)51(41)42)50(56-35-16-12-10-8-6-4-2)36-44(49)23-21-39-22-32-48(54-38-39)47-20-13-14-33-53-47/h13-14,17-33,36-38H,3-12,15-16,34-35H2,1-2H3/b23-21+,29-25+ | ADZCAXVTPWTZNC-CAIQDFRLSA-N | CCCCCCCCOC1=CC(=C(C=C1/C=C/C2=CN=C(C=C2)C3=CC=CC=N3)OCCCCCCCC)/C=C/C4=C5C=CC6=CC=CC7=C6C5=C(C=C7)C=C4 | C52H56N2O2 | CCCCCCCCOC1=CC(=C(C=C1C=CC2=CN=C(C=C2)C3=CC=CC=N3)OCCCCCCCC)C=CC4=C5C=CC6=CC=CC7=C6C5=C(C=C7)C=C4 | 5-[(E)-2-[2,5-dioctoxy-4-[(E)-2-pyren-1-ylethenyl]phenyl]ethenyl]-2-pyridin-2-ylpyridine | 5-[(E)-2-[2,5-bis(octyloxy)-4-[(E)-2-(pyren-1-yl)ethenyl]phenyl]ethenyl]-2,2'-bipyridine | {"alternativeParents":["CHEMONTID:0000253","CHEMONTID:0000025","CHEMONTID:0000326","CHEMONTID:0000023","CHEMONTID:0000037","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0000128","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001851","intermediateNodes":[... | null | null |
InChI=1S/C15H11ClN4O3/c16-11-5-6-12(19-18-11)17-13(21)7-8-20-14(22)9-3-1-2-4-10(9)15(20)23/h1-6H,7-8H2,(H,17,19,21) | ADZCHHGHJPDDGN-UHFFFAOYSA-N | C1=CC=C2C(=C1)C(=O)N(C2=O)CCC(=O)NC3=NN=C(C=C3)Cl | C15H11ClN4O3 | C1=CC=C2C(=C1)C(=O)N(C2=O)CCC(=O)NC3=NN=C(C=C3)Cl | N-(6-chloropyridazin-3-yl)-3-(1,3-dioxoisoindol-2-yl)propanamide | N-(6-chloropyridazin-3-yl)-3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propanamide | {"alternativeParents":["CHEMONTID:0000127","CHEMONTID:0003282","CHEMONTID:0000074","CHEMONTID:0001658","CHEMONTID:0003886","CHEMONTID:0002448","CHEMONTID:0001030","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:000183... | null | null |
InChI=1S/C18H15F2N3OS/c19-11-5-6-14-16(15(11)17(21)24)23-18(25-14)10-4-3-9(8-12(10)20)13-2-1-7-22-13/h3-6,8,13,22H,1-2,7H2,(H2,21,24) | ADZDCRSTNFIJRA-UHFFFAOYSA-N | NC(=O)C1=C2N=C(SC2=CC=C1F)C1=C(F)C=C(C=C1)C1CCCN1 | C18H15F2N3OS | null | null | 5-fluoro-2-[2-fluoro-4-(pyrrolidin-2-yl)phenyl]-1,3-benzothiazole-4-carboxamide | null | null | null |
InChI=1S/C20H16N6O2/c1-25-10-15(8-24-25)14-5-17-20(22-7-14)26(12-23-17)9-13-2-3-18-19(4-13)27-11-16(6-21)28-18/h2-5,7-8,10,12,16H,9,11H2,1H3 | ADZDNXMHKWPQSV-UHFFFAOYSA-N | CN1C=C(C=N1)C2=CC3=C(N=C2)N(C=N3)CC4=CC5=C(C=C4)OC(CO5)C#N | C20H16N6O2 | CN1C=C(C=N1)C2=CC3=C(N=C2)N(C=N3)CC4=CC5=C(C=C4)OC(CO5)C#N | 6-[[6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-2-carbonitrile | 6-{[6-(1-methyl-1H-pyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-3-yl]methyl}-2,3-dihydro-1,4-benzodioxine-2-carbonitrile | null | null | null |
InChI=1S/C34H29F7N2O2/c1-44-32(24-4-6-27(7-5-24)33(36,37)38,25-8-16-31(17-9-25)45-34(39,40)41)26-18-20-43(21-19-26)22-23-2-12-29(13-3-23)42-30-14-10-28(35)11-15-30/h2-18,42H,19-22H2,1H3 | ADZGDXVJSFLZIH-UHFFFAOYSA-N | COC(C1=CCN(CC2=CC=C(NC3=CC=C(F)C=C3)C=C2)CC1)(C1=CC=C(OC(F)(F)F)C=C1)C1=CC=C(C=C1)C(F)(F)F | C34H29F7N2O2 | null | null | N-(4-fluorophenyl)-4-[(4-{methoxy[4-(trifluoromethoxy)phenyl][4-(trifluoromethyl)phenyl]methyl}-1,2,3,6-tetrahydropyridin-1-yl)methyl]aniline | null | null | null |
InChI=1S/F4H2Si2/c1-5(2)6(3)4/h5-6H | ADZGZZDVJTWTSX-UHFFFAOYSA-N | F[SiH](F)[SiH](F)F | F4H2Si2 | F[SiH](F)[SiH](F)F | difluorosilyl(difluoro)silane | 1,1,2,2-tetrafluorodisilane | {"alternativeparents":[],"class":"CHEMONTID:0000442","directparent":"CHEMONTID:0000584","intermediatenodes":[],"kingdom":"CHEMONTID:0000001","subclass":"CHEMONTID:0000584","substituents":["Metalloid fluoride"],"superclass":"CHEMONTID:0000424"} | {"jp":1} | null |
InChI=1S/C21H17N4.Cl.Pt/c1-25-12-8-16(9-13-25)17-14-20(18-6-2-4-10-22-18)24-21(15-17)19-7-3-5-11-23-19;;/h2-15H,1H3;;/q+1;-1;+1 | ADZIXMQLYBAPFO-UHFFFAOYSA-N | C[N+]1=CC=C(C=C1)C1=CC2=[N]3C(=C1)C1=CC=CC=[N]1[Pt+]3([Cl-])[N]1=CC=CC=C21 |c:3,5,10,12,17,19,27,t:1,8,15,25,29,(12.66,9.54,;11.33,8.77,;11.33,7.23,;9.99,6.47,;8.66,7.24,;8.66,8.78,;9.99,9.54,;7.33,6.47,;5.98,7.22,;4.63,6.44,;4.7,4.95,;5.95,4.15,;7.3,4.93,;5.41,2.67,;6.15,1.31,;5.34,,;3.8,.04,;3.07,1.4,;3.88,2.71,;3.44... | C21H17ClN4Pt | null | null | null | null | null | null |
InChI=1S/C33H42N6O4/c1-38(2)21-5-7-30(40)42-36-32(34)28-15-11-25(12-16-28)23-24-9-13-26(14-10-24)27-17-19-29(20-18-27)33(35)37-43-31(41)8-6-22-39(3)4/h9-20H,5-8,21-23H2,1-4H3,(H2,34,36)(H2,35,37) | ADZYERZNWSYMQY-UHFFFAOYSA-N | CN(C)CCCC(=O)O/N=C(/C1=CC=C(C=C1)CC2=CC=C(C=C2)C3=CC=C(C=C3)/C(=N\OC(=O)CCCN(C)C)/N)\N | C33H42N6O4 | CN(C)CCCC(=O)ON=C(C1=CC=C(C=C1)CC2=CC=C(C=C2)C3=CC=C(C=C3)C(=NOC(=O)CCCN(C)C)N)N | [(Z)-[amino-[4-[[4-[4-[(E)-N'-[4-(dimethylamino)butanoyloxy]carbamimidoyl]phenyl]phenyl]methyl]phenyl]methylidene]amino] 4-(dimethylamino)butanoate | (4-{[4'-(N-{[4-(dimethylamino)butanoyl]oxy}carbamimidoyl)-[1,1'-biphenyl]-4-yl]methyl}phenyl)methanimidamido 4-(dimethylamino)butanoate | null | null | null |
InChI=1S/C24H27NO4/c1-4-14-29-21-11-8-17(15-22(21)27-2)12-13-25-24(26)23(28-3)20-10-9-18-6-5-7-19(18)16-20/h1,8-11,15-16,23H,5-7,12-14H2,2-3H3,(H,25,26) | AEABGCDOVHSUFY-UHFFFAOYSA-N | COC(C(=O)NCCC1=CC(OC)=C(OCC#C)C=C1)C1=CC=C2CCCC2=C1 | C24H27NO4 | null | null | 2-(2,3-dihydro-1H-inden-5-yl)-2-methoxy-N-{2-[3-methoxy-4-(prop-2-yn-1-yloxy)phenyl]ethyl}acetamide | null | null | null |
InChI=1S/C19H27BrN4O/c1-2-9-23-10-7-15(8-11-23)13-25-17-6-5-16-19(18(17)20)21-22-24(16)12-14-3-4-14/h5-6,14-15H,2-4,7-13H2,1H3 | AEABNYYPJFWCER-UHFFFAOYSA-N | CCCN1CCC(CC1)COC2=C(C3=C(C=C2)N(N=N3)CC4CC4)Br | C19H27BrN4O | CCCN1CCC(CC1)COC2=C(C3=C(C=C2)N(N=N3)CC4CC4)Br | 4-bromo-1-(cyclopropylmethyl)-5-[(1-propylpiperidin-4-yl)methoxy]benzotriazole | 4-bromo-1-(cyclopropylmethyl)-5-[(1-propylpiperidin-4-yl)methoxy]-1H-1,2,3-benzotriazole | null | {"us":2} | null |
InChI=1S/C17H21ClFNO4/c1-5-6-7-12(18)10-24-13-8-14(11(2)15(19)9-13)16(20-23-4)17(21)22-3/h7-9H,5-6,10H2,1-4H3 | AEACHXPUWJYXHO-UHFFFAOYSA-N | CCCC=C(Cl)COC1=CC(F)=C(C)C(=C1)C(=NOC)C(=O)OC | C17H21ClFNO4 | null | null | methyl 2-{5-[(2-chlorohex-2-en-1-yl)oxy]-3-fluoro-2-methylphenyl}-2-(methoxyimino)acetate | null | null | null |
InChI=1S/C14H16N4O4S2/c1-6(19)9-11(20)18-10(13(21)22)14(24-12(9)18)23-7-2-3-17-5-15-16-8(17)4-7/h5-7,9,12,19H,2-4H2,1H3,(H,21,22)/t6-,7+,9+,12-/m1/s1 | AEACWKSWWIKSCN-VENHTOENSA-N | [H][C@]12SC(S[C@H]3CCN4C=NN=C4C3)=C(N1C(=O)[C@]2([H])[C@@H](C)O)C(O)=O | C14H16N4O4S2 | [H]C12SC(SC3CCN4C=NN=C4C3)=C(N1C(=O)C2([H])C(C)O)C(O)=O | null | (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(7S)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-7-ylsulfanyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid | null | null | null |
InChI=1S/C19H22F5NO3/c1-4-10-27-17(26)28-16-11(3)14(8-9-18(20,21)19(22,23)24)25-13(5-2)15(16)12-6-7-12/h4,12H,1,5-10H2,2-3H3 | AEAIYYAUPUQJBG-UHFFFAOYSA-N | CCC1=C(C2CC2)C(OC(=O)OCC=C)=C(C)C(CCC(F)(F)C(F)(F)F)=N1 | C19H22F5NO3 | null | null | 3-cyclopropyl-2-ethyl-5-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyridin-4-yl prop-2-en-1-yl carbonate | null | null | null |
InChI=1S/C14H14ClF3N6O6S/c1-20-30-10(25)9(29-13(26)28-4-14(16,17)18)24-7-27-6-23(12(24)22-5-19)3-8-2-21-11(15)31-8/h2,9,20H,3-4,6-7H2,1H3/b22-12+ | AEAJRGGVZALGCW-WSDLNYQXSA-N | CNOC(=O)C(OC(=O)OCC(F)(F)F)N1COCN(CC2=CN=C(Cl)S2)\C1=N/C#N | C14H14ClF3N6O6S | CNOC(=O)C(OC(=O)OCC(F)(F)F)N1COCN(CC2=CN=C(Cl)S2)C1=NC#N | null | methylamino 2-[(4E)-5-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(cyanoimino)-1,3,5-oxadiazinan-3-yl]-2-{[(2,2,2-trifluoroethoxy)carbonyl]oxy}acetate | null | null | null |
InChI=1S/C10H11F3/c1-7-3-8(2)5-9(4-7)6-10(11,12)13/h3-5H,6H2,1-2H3 | AEASBMWGTSVHKT-UHFFFAOYSA-N | CC1=CC(=CC(=C1)CC(F)(F)F)C | C10H11F3 | CC1=CC(=CC(=C1)CC(F)(F)F)C | 1,3-dimethyl-5-(2,2,2-trifluoroethyl)benzene | 1,3-dimethyl-5-(2,2,2-trifluoroethyl)benzene | null | null | null |
InChI=1S/C45H80N14O14/c1-7-24(6)35(59-39(67)29(20-31(47)61)55-36(64)25-13-10-18-50-25)43(71)56-30(21-60)40(68)52-26(14-11-19-51-45(48)49)37(65)53-27(15-16-32(62)63)38(66)57-34(23(4)5)42(70)58-33(22(2)3)41(69)54-28(44(72)73)12-8-9-17-46/h22-30,33-35,50,60H,7-21,46H2,1-6H3,(H2,47,61)(H,52,68)(H,53,65)(H,54,69)(H,55,64)(H... | AEATZPBIRVFLKH-VLZSCWPOSA-N | CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(O)=O | C45H80N14O14 | null | null | (2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-5-carbamimidamido-2-[(2S)-2-[(2S,3S)-2-[(2S)-3-carbamoyl-2-{[(2S)-pyrrolidin-2-yl]formamido}propanamido]-3-methylpentanamido]-3-hydroxypropanamido]pentanamido]-4-carboxybutanamido]-3-methylbutanamido]-3-methylbutanamido]hexanoic acid | null | null | null |
InChI=1S/C14H10BrN3O2/c15-11-3-1-10(2-4-11)13-6-5-12(20-13)9-17-18-14(19)7-8-16/h1-6,9H,7H2,(H,18,19) | AEAUIVUMQZTNOD-UHFFFAOYSA-N | BrC1=CC=C(C=C1)C1=CC=C(O1)C=NNC(=O)CC#N | C14H10BrN3O2 | C1=CC(=CC=C1C2=CC=C(O2)C=NNC(=O)CC#N)Br | N-[[5-(4-bromophenyl)furan-2-yl]methylideneamino]-2-cyanoacetamide | N'-{[5-(4-bromophenyl)furan-2-yl]methylidene}-2-cyanoacetohydrazide | {"alternativeParents":["CHEMONTID:0001029","CHEMONTID:0004144","CHEMONTID:0000076","CHEMONTID:0004140","CHEMONTID:0000362","CHEMONTID:0000265","CHEMONTID:0004557","CHEMONTID:0001515","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0001098","intermediateNodes":[],"kingdom":"CHEMONT... | null | null |
InChI=1S/C10H14O2S2/c1-3-9(12-10(13)14-2)7-5-4-6-8-11/h1,8-9H,4-7H2,2H3 | AEAVAVWEMVTXDA-UHFFFAOYSA-N | CSC(=S)OC(CCCCC=O)C#C | C10H14O2S2 | CSC(=S)OC(CCCCC=O)C#C | null | 6-{[(methylsulfanyl)methanethioyl]oxy}oct-7-ynal | null | null | null |
InChI=1S/C8H9BrN2O2/c9-5-1-7-8(13)10-2-6(12)4-11(7)3-5/h1,3,6,12H,2,4H2,(H,10,13)/t6-/m1/s1 | AEBAMUPWXDQBFG-ZCFIWIBFSA-N | C1[C@H](CN2C=C(C=C2C(=O)N1)Br)O | C8H9BrN2O2 | C1C(CN2C=C(C=C2C(=O)N1)Br)O | (4R)-8-bromo-4-hydroxy-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-one | (4R)-8-bromo-4-hydroxy-1H,2H,3H,4H,5H-pyrrolo[1,2-a][1,4]diazepin-1-one | null | null | null |
InChI=1S/C25H20N2S/c1-3-7-21(8-4-1)11-13-23(19-27-18-17-26-20-27)25-16-15-24(28-25)14-12-22-9-5-2-6-10-22/h1-10,13,15-18,20H,11,19H2 | AEBAVIAQLXUOCK-UHFFFAOYSA-N | C(C=C(CN1C=CN=C1)C1=CC=C(S1)C#CC1=CC=CC=C1)C1=CC=CC=C1 | C25H20N2S | null | null | 1-{4-phenyl-2-[5-(2-phenylethynyl)thiophen-2-yl]but-2-en-1-yl}-1H-imidazole | null | null | null |
InChI=1S/C22H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22(24)23-20-17-18-21-23/h2-21H2,1H3 | AEBDOCOLSSICMC-UHFFFAOYSA-N | CCCCCCCCCCCCCCCCCC(=O)N1CCCC1 | C22H43NO | CCCCCCCCCCCCCCCCCC(=O)N1CCCC1 | 1-pyrrolidin-1-yloctadecan-1-one | 1-(pyrrolidin-1-yl)octadecan-1-one | {"alternativeParents":["CHEMONTID:0001664","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0003023","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic heteromonocyclic compounds","subclas... | {"ep":1,"us":1,"wo":1} | null |
InChI=1S/C17H36S.K/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18;/h18H,2-17H2,1H3; | AEBIZPABDUCUFI-UHFFFAOYSA-N | [K].CCCCCCCCCCCCCCCCCS | C17H36KS | null | null | heptadecane-1-thiol potassium | null | null | null |
InChI=1S/C23H25N5O2S2/c1-23(2,14-29)13-25-19-18-20(26-21(24)32-18)28-22(27-19)31-12-15-7-6-10-17(11-15)30-16-8-4-3-5-9-16/h3-11,29H,12-14H2,1-2H3,(H3,24,25,26,27,28) | AEBRBXYUZKFMED-UHFFFAOYSA-N | CC(C)(CNC1=NC(=NC2=C1SC(=N2)N)SCC3=CC(=CC=C3)OC4=CC=CC=C4)CO | C23H25N5O2S2 | CC(C)(CNC1=NC(=NC2=C1SC(=N2)N)SCC3=CC(=CC=C3)OC4=CC=CC=C4)CO | 3-[[2-amino-5-[(3-phenoxyphenyl)methylsulfanyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]-2,2-dimethylpropan-1-ol | 3-[(2-amino-5-{[(3-phenoxyphenyl)methyl]sulfanyl}-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)amino]-2,2-dimethylpropan-1-ol | {"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002463","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0001262","CHEMONTID:0003863","CHEMONTID:0003886","CHEMONTID:0004003","CHEMONTID:0004144","CHEMONTID:0003260","CHEMONTID:0004139","CHEMONTID:0002450","CHEMONTID:0000286","CHEMONTID:0004150"],"substituents... | {"de":1,"jp":3,"ep":1,"ca":1,"us":1} | null |
InChI=1S/C24H23FN4O/c1-14-12-21(26-15(2)22(14)25)24-27-20-11-10-18(30-5)13-19(20)23(28-24)16-6-8-17(9-7-16)29(3)4/h6-13H,1-5H3 | AEBRIZOUDDLPRK-UHFFFAOYSA-N | COC1=CC2=C(C=C1)N=C(N=C2C1=CC=C(C=C1)N(C)C)C1=CC(C)=C(F)C(C)=N1 | C24H23FN4O | null | null | 4-[2-(5-fluoro-4,6-dimethylpyridin-2-yl)-6-methoxyquinazolin-4-yl]-N,N-dimethylaniline | null | null | null |
InChI=1S/C15H16N2O2/c16-12-8-10-7-9-3-1-5-17-6-2-4-11(13(9)17)14(10)19-15(12)18/h7-8H,1-6,16H2 | AEBRKSHRYWYDJT-UHFFFAOYSA-N | NC1=CC2=CC3=C4N(CCC3)CCCC4=C2OC1=O | C15H16N2O2 | C1CC2=C3C(=C4C(=C2)C=C(C(=O)O4)N)CCCN3C1 | null | 5-amino-3-oxa-13-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1,5,7,9(17)-tetraen-4-one | {"intermediateNodes":[],"alternativeParents":["CHEMONTID:0001715","CHEMONTID:0003410","CHEMONTID:0003901","CHEMONTID:0000481","CHEMONTID:0003899","CHEMONTID:0002448","CHEMONTID:0004144","CHEMONTID:0000050","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0002450","CHEMONTID:0000323","CHEMONTID:0003940","CHEMONTID:000... | null | null |
InChI=1S/C17H21F3N2O4S/c1-10-9-27-16(26-10)5-2-3-11(7-16)22-13(4-6-17(18,19)20)21-8-12(14(22)23)15(24)25/h8,10-11H,2-7,9H2,1H3,(H,24,25) | AEBUKKHKEWBHBW-UHFFFAOYSA-N | CC1CSC2(CCCC(C2)N2C(CCC(F)(F)F)=NC=C(C(O)=O)C2=O)O1 | C17H21F3N2O4S | null | null | 1-{2-methyl-1-oxa-4-thiaspiro[4.5]decan-7-yl}-6-oxo-2-(3,3,3-trifluoropropyl)-1,6-dihydropyrimidine-5-carboxylic acid | null | null | null |
InChI=1S/C21H22ClF2N5O4/c22-14-11-16(24)15(23)10-13(14)20(32)28-21(33)27-17-2-1-5-25-18(17)29-7-3-12(4-8-29)19(31)26-6-9-30/h1-2,5,10-12,30H,3-4,6-9H2,(H,26,31)(H2,27,28,32,33) | AEBVIPKZDSBOBN-UHFFFAOYSA-N | OCCNC(=O)C1CCN(CC1)C1=C(NC(=O)NC(=O)C2=C(Cl)C=C(F)C(F)=C2)C=CC=N1 | C21H22ClF2N5O4 | C1CN(CCC1C(=O)NCCO)C2=C(C=CC=N2)NC(=O)NC(=O)C3=CC(=C(C=C3Cl)F)F | 1-[3-[(2-chloro-4,5-difluorobenzoyl)carbamoylamino]pyridin-2-yl]-N-(2-hydroxyethyl)piperidine-4-carboxamide | 1-[3-({[(2-chloro-4,5-difluorophenyl)formamido]carbonyl}amino)pyridin-2-yl]-N-(2-hydroxyethyl)piperidine-4-carboxamide | null | {"us":2} | null |
InChI=1S/C21H27N7O8/c1-14-6-24-16(7-23-14)17(29)35-19(18(30)34-13-32-3)36-21(31)28-12-26(2)11-27(20(28)25-10-22)8-15-4-5-33-9-15/h6-7,15,19H,4-5,8-9,11-13H2,1-3H3/b25-20+ | AEBWGMBJBPLCBI-LKUDQCMESA-N | COCOC(=O)C(OC(=O)N1CN(C)CN(CC2CCOC2)\C1=N/C#N)OC(=O)C1=NC=C(C)N=C1 | C21H27N7O8 | null | null | methoxymethyl 2-[(2E)-2-(cyanoimino)-5-methyl-3-[(oxolan-3-yl)methyl]-1,3,5-triazinane-1-carbonyloxy]-2-(5-methylpyrazine-2-carbonyloxy)acetate | null | null | null |
InChI=1S/C15H18/c1-13-7-9-15(10-8-13)12-11-14-5-3-2-4-6-14/h7-10,14H,2-6H2,1H3 | AEBWMEHGJIQWJZ-UHFFFAOYSA-N | CC1=CC=C(C=C1)C#CC1CCCCC1 | C15H18 | CC1=CC=C(C=C1)C#CC2CCCCC2 | 1-(2-cyclohexylethynyl)-4-methylbenzene | 1-(2-cyclohexylethynyl)-4-methylbenzene | {"alternativeParents":["CHEMONTID:0004477","CHEMONTID:0002843"],"directParent":"CHEMONTID:0001091","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic compounds","subclass":"CHEMONTID:0001091","substituents":["Toluene","Aromatic hydrocarbon","Unsaturated hydrocarbon","Acet... | null | null |
InChI=1S/C35H41BO5/c1-7-8-17-31(36-40-34(3,4)35(5,6)41-36)29(20-18-25-14-10-9-13-24(25)2)32-28-16-12-11-15-26(28)19-21-30(32)33(37)39-27-22-38-23-27/h9-16,18-21,27H,7-8,17,22-23H2,1-6H3 | AEBWSIHTHKFXIS-UHFFFAOYSA-N | CCCCC(B1OC(C)(C)C(C)(C)O1)=C(C=CC1=C(C)C=CC=C1)C1=C(C=CC2=C1C=CC=C2)C(=O)OC1COC1 | C35H41BO5 | CCCCC(B1OC(C)(C)C(C)(C)O1)=C(C=CC1=C(C)C=CC=C1)C1=C(C=CC2=C1C=CC=C2)C(=O)OC1COC1 | null | oxetan-3-yl 1-[1-(2-methylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-1,3-dien-3-yl]naphthalene-2-carboxylate | null | null | null |
InChI=1S/C12H14N2S/c13-7-6-11(12-14-8-9-15-12)10-4-2-1-3-5-10/h1-5,8-9,11H,6-7,13H2 | AECAAIRQQKSIBB-UHFFFAOYSA-N | NCCC(C1=NC=CS1)C1=CC=CC=C1 | C12H14N2S | C1=CC=C(C=C1)C(CCN)C2=NC=CS2 | 3-phenyl-3-(1,3-thiazol-2-yl)propan-1-amine | 3-phenyl-3-(1,3-thiazol-2-yl)propan-1-amine | null | {"ep":1} | null |
InChI=1S/C35H37FN6O5/c1-23-33(40(2)35(44)42(23)25-10-13-37-14-11-25)34(43)39-24-8-9-30(27(36)20-24)47-29-12-15-38-28-22-32(31(45-3)21-26(28)29)46-19-7-18-41-16-5-4-6-17-41/h8-15,20-22H,4-7,16-19H2,1-3H3,(H,39,43) | AECASDCUMCOEMG-UHFFFAOYSA-N | COC1=CC2=C(C=C1OCCCN1CCCCC1)N=CC=C2OC1=C(F)C=C(NC(=O)C2=C(C)N(C(=O)N2C)C2=CC=NC=C2)C=C1 | C35H37FN6O5 | CC1=C(N(C(=O)N1C2=CC=NC=C2)C)C(=O)NC3=CC(=C(C=C3)OC4=C5C=C(C(=CC5=NC=C4)OCCCN6CCCCC6)OC)F | N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-3,5-dimethyl-2-oxo-1-pyridin-4-ylimidazole-4-carboxamide | N-[3-fluoro-4-({6-methoxy-7-[3-(piperidin-1-yl)propoxy]quinolin-4-yl}oxy)phenyl]-3,5-dimethyl-2-oxo-1-(pyridin-4-yl)-2,3-dihydro-1H-imidazole-4-carboxamide | null | null | null |
InChI=1S/C22H18Cl3FN4O2S/c1-11(2)20-8-13(21(26)33-20)12-7-17(25)19(9-16(12)24)32-10-14-15(23)5-4-6-18(14)30-22(31)29(3)27-28-30/h4-9,11H,10H2,1-3H3 | AECDNABQZUJKHJ-UHFFFAOYSA-N | CC(C)C1=CC(=C(F)S1)C1=CC(Cl)=C(OCC2=C(C=CC=C2Cl)N2N=NN(C)C2=O)C=C1Cl | C22H18Cl3FN4O2S | null | null | 1-[3-chloro-2-({2,5-dichloro-4-[2-fluoro-5-(propan-2-yl)thiophen-3-yl]phenoxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C21H20N6O4S/c1-3-16-18(19(26-31-16)13-5-4-6-14(22)11-13)20(28)25-15-7-8-17(24-12-15)27-10-9-23-21(27)32(2,29)30/h4-12H,3,22H2,1-2H3,(H,25,28) | AECDTQZHZCQFIY-UHFFFAOYSA-N | CCC1=C(C(=O)NC2=CN=C(C=C2)N2C=CN=C2[S](C)(=O)=O)C(=NO1)C1=CC(N)=CC=C1 | C21H20N6O4S | CCC1=C(C(=O)NC2=CN=C(C=C2)N2C=CN=C2S(C)(=O)=O)C(=NO1)C1=CC(N)=CC=C1 | null | 3-(3-aminophenyl)-5-ethyl-N-[6-(2-methanesulfonyl-1H-imidazol-1-yl)pyridin-3-yl]-1,2-oxazole-4-carboxamide | null | null | null |
InChI=1S/C25H28N2O3/c1-3-29-25(28)23(19-27(2)22-17-11-6-12-18-22)26-30-24(20-13-7-4-8-14-20)21-15-9-5-10-16-21/h4-18,23-24,26H,3,19H2,1-2H3 | AECIIJKLWRWGAJ-UHFFFAOYSA-N | CCOC(=O)C(CN(C)C1=CC=CC=C1)NOC(C1=CC=CC=C1)C1=CC=CC=C1 | C25H28N2O3 | null | null | ethyl 2-[(diphenylmethoxy)amino]-3-[methyl(phenyl)amino]propanoate | null | null | null |
InChI=1S/C13H14O3/c1-2-4-9(5-3-1)13-14-10-6-7-11(15-13)12(8-10)16-13/h1-5,10-12H,6-8H2 | AECKXIURBRPSLD-UHFFFAOYSA-N | C1CC2CC3OC(OC13)(O2)C1=CC=CC=C1 | C13H14O3 | null | null | 1-phenyl-2,9,10-trioxatricyclo[4.3.1.0³,⁸]decane | null | null | null |
InChI=1S/C18H19ClN2O4/c1-4-25-17-8-6-13(11-20-17)12-5-7-15(19)14(9-12)10-16(21-24-3)18(22)23-2/h5-9,11H,4,10H2,1-3H3/b21-16+ | AECNCZWWRNDPKG-LTGZKZEYSA-N | CCOC1=NC=C(C=C1)C1=CC(C\C(=N/OC)C(=O)OC)=C(Cl)C=C1 | C18H19ClN2O4 | null | null | methyl (2E)-3-[2-chloro-5-(6-ethoxypyridin-3-yl)phenyl]-2-(methoxyimino)propanoate | null | null | null |
InChI=1S/C22H22BrN3O4/c1-14(24-21(27)17-6-4-5-7-18(17)23)12-15-8-9-16(13-20(15)29-2)26-11-10-19(25-26)22(28)30-3/h4-11,13-14H,12H2,1-3H3,(H,24,27) | AECSDUHVTUTYME-UHFFFAOYSA-N | COC(=O)C1=NN(C=C1)C1=CC(OC)=C(CC(C)NC(=O)C2=C(Br)C=CC=C2)C=C1 | C22H22BrN3O4 | null | null | methyl 1-(4-{2-[(2-bromophenyl)formamido]propyl}-3-methoxyphenyl)-1H-pyrazole-3-carboxylate | null | null | null |
InChI=1S/C12H12O3/c1-8-4-6-11(7-5-8)12(14)9(2)15-10(3)13/h4-7H,2H2,1,3H3 | AECZSIBDUKTSLF-UHFFFAOYSA-N | CC1=CC=C(C=C1)C(=O)C(=C)OC(=O)C | C12H12O3 | CC1=CC=C(C=C1)C(=O)C(=C)OC(=O)C | [3-(4-methylphenyl)-3-oxoprop-1-en-2-yl] acetate | 3-(4-methylphenyl)-3-oxoprop-1-en-2-yl acetate | null | null | null |
InChI=1S/C23H17BrN6O3/c24-14-3-1-2-12(6-14)15-7-16(29-22-20(15)21(25)27-11-28-22)13-4-5-19(26-8-13)30-9-17-18(10-30)33-23(31)32-17/h1-8,11,17-18H,9-10H2,(H2,25,27,28,29)/t17-,18+ | AEDKDBLTESNHGA-HDICACEKSA-N | [H][C@@]12CN(C[C@]1([H])OC(=O)O2)C1=NC=C(C=C1)C1=NC2=C(C(N)=NC=N2)C(=C1)C1=CC(Br)=CC=C1 | C23H17BrN6O3 | [H]C12CN(CC1([H])OC(=O)O2)C1=NC=C(C=C1)C1=NC2=C(C(N)=NC=N2)C(=C1)C1=CC(Br)=CC=C1 | (3aS,6aR)-5-[5-[4-amino-5-(3-bromophenyl)pyrido[2,3-d]pyrimidin-7-yl]pyridin-2-yl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-2-one | (3aR,6aS)-5-{5-[4-amino-5-(3-bromophenyl)pyrido[2,3-d]pyrimidin-7-yl]pyridin-2-yl}-hexahydro-[1,3]dioxolo[4,5-c]pyrrol-2-one | {"alternativeParents":["CHEMONTID:0002317","CHEMONTID:0004417","CHEMONTID:0003901","CHEMONTID:0000283","CHEMONTID:0001262","CHEMONTID:0001098","CHEMONTID:0001029","CHEMONTID:0003886","CHEMONTID:0001611","CHEMONTID:0000218","CHEMONTID:0001316","CHEMONTID:0004144","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:000245... | {"wo":1} | null |
InChI=1S/C19H40O/c1-3-4-16-19(2)17-14-12-10-8-6-5-7-9-11-13-15-18-20/h19-20H,3-18H2,1-2H3 | AEDNWBJGPVBACN-UHFFFAOYSA-N | CCCCC(C)CCCCCCCCCCCCCO | C19H40O | CCCCC(C)CCCCCCCCCCCCCO | 14-methyloctadecan-1-ol | 14-methyloctadecan-1-ol | {"alternativeparents":["CHEMONTID:0000286","CHEMONTID:0004150"],"class":"CHEMONTID:0003909","directparent":"CHEMONTID:0002951","intermediatenodes":[],"kingdom":"CHEMONTID:0000000","molecularframework":"Aliphatic acyclic compounds","subclass":"CHEMONTID:0001334","substituents":["Long chain fatty alcohol","Organic oxygen... | {"jp":1} | null |
InChI=1S/C19H15BrN2O/c20-17-8-6-14(7-9-17)13-22-19(23)18-12-16(10-11-21-18)15-4-2-1-3-5-15/h1-12H,13H2,(H,22,23) | AEDPQYNWWGBCLY-UHFFFAOYSA-N | BrC1=CC=C(CNC(=O)C2=CC(=CC=N2)C2=CC=CC=C2)C=C1 | C19H15BrN2O | null | null | N-[(4-bromophenyl)methyl]-4-phenylpyridine-2-carboxamide | null | null | null |
InChI=1S/C29H31N7O5S/c1-34(25(37)18-35-14-6-3-7-15-35)22-12-10-21(11-13-22)31-28(39)27-32-29(42(2,40)41)33-36(27)24-17-20-9-5-4-8-19(20)16-23(24)26(30)38/h4-5,8-13,16-17H,3,6-7,14-15,18H2,1-2H3,(H2,30,38)(H,31,39) | AEDRHPNWRXQDSG-UHFFFAOYSA-N | CN(C(=O)CN1CCCCC1)C1=CC=C(NC(=O)C2=NC(=NN2C2=CC3=C(C=CC=C3)C=C2C(N)=O)[S](C)(=O)=O)C=C1 | C29H31N7O5S | CN(C(=O)CN1CCCCC1)C1=CC=C(NC(=O)C2=NC(=NN2C2=CC3=C(C=CC=C3)C=C2C(N)=O)S(C)(=O)=O)C=C1 | null | 1-(3-carbamoylnaphthalen-2-yl)-3-methanesulfonyl-N-{4-[N-methyl-2-(piperidin-1-yl)acetamido]phenyl}-1H-1,2,4-triazole-5-carboxamide | null | null | null |
InChI=1S/C12H16N2O3/c1-17-8-10-5-4-9(7-15)14(10)11-3-2-6-13-12(11)16/h4-5,7,11H,2-3,6,8H2,1H3,(H,13,16) | AEDWKMDRFVKFNV-UHFFFAOYSA-N | COCC1=CC=C(N1C2CCCNC2=O)C=O | C12H16N2O3 | COCC1=CC=C(N1C2CCCNC2=O)C=O | 5-(methoxymethyl)-1-(2-oxopiperidin-3-yl)pyrrole-2-carbaldehyde | 5-(methoxymethyl)-1-(2-oxopiperidin-3-yl)-1H-pyrrole-2-carbaldehyde | null | null | null |
InChI=1S/C23H18N4O2S/c24-15-21-22(17-7-3-1-4-8-17)16-27(23(21)25)19-11-13-20(14-12-19)30(28,29)26-18-9-5-2-6-10-18/h1-14,16,26H,25H2 | AEDXVVJRBOAGDY-UHFFFAOYSA-N | NC1=C(C#N)C(=CN1C1=CC=C(C=C1)[S](=O)(=O)NC1=CC=CC=C1)C1=CC=CC=C1 | C23H18N4O2S | null | null | 4-(2-amino-3-cyano-4-phenyl-1H-pyrrol-1-yl)-N-phenylbenzene-1-sulfonamide | null | null | null |
InChI=1S/C17H18N4O4/c1-9-19-12-5-3-4-11(8-18-10(2)22)15(12)17(25)21(9)13-6-7-14(23)20-16(13)24/h3-5,13H,6-8H2,1-2H3,(H,18,22)(H,20,23,24)/t13-/m1/s1/i1D3,3D,4D,5D,6D2,7D2,13D/hD | AEDZTGIPRRIDMQ-NEFHEQHNSA-N | [2H]N1C(=O)C([2H])([2H])C([2H])([2H])[C@@]([2H])(N2C(=O)C3=C(CNC(C)=O)C([2H])=C([2H])C([2H])=C3N=C2C([2H])([2H])[2H])C1=O | C17H18N4O4 | null | null | N-({3-[(3R)-2,6-dioxo(1,3,4,4,5,5-²H₆)piperidin-3-yl]-2-(²H₃)methyl-4-oxo-3,4-dihydro(6,7,8-²H₃)quinazolin-5-yl}methyl)acetamide | null | null | null |
InChI=1S/C27H31N9O5S/c1-33(24(37)17-34-9-11-41-12-10-34)20-14-29-27(30-15-20)35-8-6-21-23(16-31-42(2,39)40)32-36(25(21)26(35)38)19-3-4-22-18(13-19)5-7-28-22/h3-4,6,8,13-15,28,31H,5,7,9-12,16-17H2,1-2H3 | AEEDXHQRNUAENE-UHFFFAOYSA-N | CN(C(=O)CN1CCOCC1)C1=CN=C(N=C1)N1C=CC2=C(N(N=C2CN[S](C)(=O)=O)C2=CC=C3NCCC3=C2)C1=O | C27H31N9O5S | null | null | N-{2-[1-(2,3-dihydro-1H-indol-5-yl)-3-(methanesulfonamidomethyl)-7-oxo-1H,6H,7H-pyrazolo[3,4-c]pyridin-6-yl]pyrimidin-5-yl}-N-methyl-2-(morpholin-4-yl)acetamide | null | null | null |
InChI=1S/C27H27N3O2/c1-17-15-20(18-12-13-18)16-23(28-17)27-29-22-10-5-11-24(32-2)25(22)26(30-27)21-9-4-3-7-19(21)8-6-14-31/h3-5,7,9-11,15-16,18,31H,6,8,12-14H2,1-2H3 | AEEIIGLSPGKZEV-UHFFFAOYSA-N | COC1=CC=CC2=C1C(=NC(=N2)C1=CC(=CC(C)=N1)C1CC1)C1=C(CCCO)C=CC=C1 | C27H27N3O2 | null | null | 3-{2-[2-(4-cyclopropyl-6-methylpyridin-2-yl)-5-methoxyquinazolin-4-yl]phenyl}propan-1-ol | null | null | null |
InChI=1S/C21H26O5/c1-3-4-5-6-7-15-12-18(20(23)13-19(15)22)21(24)14-26-17-10-8-16(25-2)9-11-17/h8-13,22-23H,3-7,14H2,1-2H3 | AEENXJOTZCGOQF-UHFFFAOYSA-N | CCCCCCC1=CC(=C(C=C1O)O)C(=O)COC2=CC=C(C=C2)OC | C21H26O5 | CCCCCCC1=CC(=C(C=C1O)O)C(=O)COC2=CC=C(C=C2)OC | 1-(5-hexyl-2,4-dihydroxyphenyl)-2-(4-methoxyphenoxy)ethanone | 1-(5-hexyl-2,4-dihydroxyphenyl)-2-(4-methoxyphenoxy)ethan-1-one | {"intermediateNodes":["CHEMONTID:0000118","CHEMONTID:0003670","CHEMONTID:0004296"],"alternativeParents":["CHEMONTID:0000137","CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0000321","CHEMONTID:0003671","CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0004646","CHEMONTID:0003889","CHEMONTID:0003940","CHEMONTID:0004... | null | null |
InChI=1S/C15H15NO2S/c1-11(10-12-6-4-3-5-7-12)14-13(8-9-19-14)16-15(17)18-2/h3-10H,1-2H3,(H,16,17)/b11-10+ | AEERBFRHJAUILK-ZHACJKMWSA-N | COC(=O)NC1=C(SC=C1)C(\C)=C\C1=CC=CC=C1 | C15H15NO2S | null | null | methyl N-{2-[(1E)-1-phenylprop-1-en-2-yl]thiophen-3-yl}carbamate | null | null | null |
InChI=1S/C14H17NO4/c16-9-11-8-12-13(6-7-15(12)19-11)18-14(17)10-4-2-1-3-5-10/h1-5,11-13,16H,6-9H2/t11-,12-,13+/m1/s1 | AEERMNQDFPLZOD-UPJWGTAASA-N | [H][C@]12C[C@H](CO)ON1CC[C@@H]2OC(=O)C1=CC=CC=C1 | C14H17NO4 | [H]C12CC(CO)ON1CCC2OC(=O)C1=CC=CC=C1 | null | (2R,3aR,4S)-2-(hydroxymethyl)-hexahydropyrrolo[1,2-b][1,2]oxazol-4-yl benzoate | null | null | null |
InChI=1S/C21H16ClN3/c1-13-7-12-19(23-14(13)2)21-24-18-6-4-3-5-17(18)20(25-21)15-8-10-16(22)11-9-15/h3-12H,1-2H3 | AEEUEPIEVGQFQD-UHFFFAOYSA-N | CC1=CC=C(N=C1C)C1=NC2=C(C=CC=C2)C(=N1)C1=CC=C(Cl)C=C1 | C21H16ClN3 | null | null | 4-(4-chlorophenyl)-2-(5,6-dimethylpyridin-2-yl)quinazoline | null | null | null |
InChI=1S/C30H35N5O5/c1-29(2,3)27(37)34-13-15-35(16-14-34)30(19-31-28(38)33-26(30)36)21-11-9-20(10-12-21)18-40-24-17-25(39-4)32-23-8-6-5-7-22(23)24/h5-12,17H,13-16,18-19H2,1-4H3,(H2,31,33,36,38) | AEEUVMKRJKLVII-UHFFFAOYSA-N | COC1=NC2=C(C=CC=C2)C(OCC2=CC=C(C=C2)C2(CNC(=O)NC2=O)N2CCN(CC2)C(=O)C(C)(C)C)=C1 | C30H35N5O5 | null | null | 5-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-5-(4-{[(2-methoxyquinolin-4-yl)oxy]methyl}phenyl)-1,3-diazinane-2,4-dione | null | null | null |
InChI=1S/C15H17BrClFN2O/c1-8(7-17)13-9(2)19-20(3)14(13)15(21)11-5-4-10(18)6-12(11)16/h4-6,8,15,21H,7H2,1-3H3 | AEEYDAOQNRALRK-UHFFFAOYSA-N | CC(CCl)C1=C(C(O)C2=C(Br)C=C(F)C=C2)N(C)N=C1C | C15H17BrClFN2O | null | null | (2-bromo-4-fluorophenyl)[4-(1-chloropropan-2-yl)-1,3-dimethyl-1H-pyrazol-5-yl]methanol | null | null | null |
InChI=1S/C17H18N8O3/c1-4-27-16(20-15-12(8-18)9-19-21-15)28-10-13-11(2)6-5-7-14(13)25-17(26)24(3)22-23-25/h5-7,9H,4,10H2,1-3H3,(H,19,21) | AEEZYMCLGVCXJV-UHFFFAOYSA-N | CCOC(OCC1=C(C=CC=C1C)N1N=NN(C)C1=O)=NC1=NNC=C1C#N | C17H18N8O3 | null | null | 3-{[ethoxy({[2-methyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy})methylidene]amino}-1H-pyrazole-4-carbonitrile | null | null | null |
InChI=1S/C28H27N3O2.C6H15N/c1-4-5-6-9-14-31-22-13-12-18-10-7-8-11-20(18)25(22)28(2,3)23(31)15-21-24(19(16-29)17-30)27(33)26(21)32;1-4-7(5-2)6-3/h7-8,10-13,15,32H,4-6,9,14H2,1-3H3;4-6H2,1-3H3 | AEFCRAWSIQFYSN-UHFFFAOYSA-N | CCN(CC)CC.CCCCCCN1C(=CC2=C(O)C(=O)C2=C(C#N)C#N)C(C)(C)C2=C1C=CC1=CC=CC=C21 | C34H42N4O2 | null | null | 2-[2-({3-hexyl-1,1-dimethyl-1H,2H,3H-benzo[e]indol-2-ylidene}methyl)-3-hydroxy-4-oxocyclobut-2-en-1-ylidene]propanedinitrile; triethylamine | null | null | null |
InChI=1S/C57H41NS/c1-57(2)50-23-11-9-19-45(50)46-36-35-44(37-51(46)57)58(43-33-31-41(32-34-43)39-17-7-4-8-18-39)52-24-13-21-47(48-22-14-26-54-56(48)49-20-10-12-25-53(49)59-54)55(52)42-29-27-40(28-30-42)38-15-5-3-6-16-38/h3-37H,1-2H3 | AEFCWBAHBLYSSX-UHFFFAOYSA-N | CC1(C)C2=CC=CC=C2C2=CC=C(C=C12)N(C1=CC=C(C=C1)C1=CC=CC=C1)C1=C(C2=CC=C(C=C2)C2=CC=CC=C2)C(=CC=C1)C1=C2C(SC3=CC=CC=C23)=CC=C1 | C57H41NS | null | null | N-{[1,1'-biphenyl]-4-yl}-N-(2-{[1,1'-biphenyl]-4-yl}-3-{8-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-3-yl}phenyl)-9,9-dimethyl-9H-fluoren-2-amine | null | null | null |
InChI=1S/C21H22N6O4S2/c1-12-18(17-16(32-5)9-10-22-19(17)30-4)23-20(33-12)31-11-13-14(7-6-8-15(13)29-3)27-21(28)26(2)24-25-27/h6-10H,11H2,1-5H3 | AEFHIPHDGARHFF-UHFFFAOYSA-N | COC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=NC(=C(C)S1)C1=C(OC)N=CC=C1SC | C21H22N6O4S2 | null | null | 1-{3-methoxy-2-[({4-[2-methoxy-4-(methylsulfanyl)pyridin-3-yl]-5-methyl-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/C23H14ClF6N5O/c1-12-6-9-35(34-12)13-10-15(22(25,26)27)18(16(11-13)23(28,29)30)14-4-2-3-5-17(14)33-21(36)19-20(24)32-8-7-31-19/h2-11H,1H3,(H,33,36) | AEFLYJXPVWHGGC-UHFFFAOYSA-N | CC1=NN(C=C1)C1=CC(=C(C2=C(NC(=O)C3=NC=CN=C3Cl)C=CC=C2)C(=C1)C(F)(F)F)C(F)(F)F | C23H14ClF6N5O | null | null | 3-chloro-N-[4'-(3-methyl-1H-pyrazol-1-yl)-2',6'-bis(trifluoromethyl)-[1,1'-biphenyl]-2-yl]pyrazine-2-carboxamide | null | null | null |
InChI=1S/C49H60O3/c1-31(2)14-13-15-32(3)42-24-25-43-39-23-22-35-29-41(40-28-34-18-9-10-19-36(34)37-20-11-12-21-38(37)40)45(30-49(35,5)44(39)26-27-48(42,43)4)52-47(51)46(50)33-16-7-6-8-17-33/h6-12,16-21,28,31-32,35,39,41-45H,13-15,22-27,29-30H2,1-5H3/t32-,35+,39+,41+,42-,43+,44+,45-,48-,49+/m1/s1 | AEFOVAYXRGDPDY-WRLIWLKMSA-N | [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])C[C@H]([C@@H](C[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)C(=O)C1=CC=CC=C1)C1=C2C=CC=CC2=C2C=CC=CC2=C1)[C@H](C)CCCC(C)C | C49H60O3 | null | null | (1R,3aS,3bR,5aS,7S,8R,9aS,9bS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-7-(phenanthren-9-yl)-hexadecahydro-1H-cyclopenta[a]phenanthren-8-yl 2-oxo-2-phenylacetate | null | null | null |
InChI=1S/C13H12ClN3O3/c14-11-5-12(17-8-16-11)15-6-9-1-3-10(4-2-9)20-7-13(18)19/h1-5,8H,6-7H2,(H,18,19)(H,15,16,17) | AEFWJZZJPGPUBZ-UHFFFAOYSA-N | C1=CC(=CC=C1CNC2=CC(=NC=N2)Cl)OCC(=O)O | C13H12ClN3O3 | C1=CC(=CC=C1CNC2=CC(=NC=N2)Cl)OCC(=O)O | 2-[4-[[(6-chloropyrimidin-4-yl)amino]methyl]phenoxy]acetic acid | 2-(4-{[(6-chloropyrimidin-4-yl)amino]methyl}phenoxy)acetic acid | null | null | null |
InChI=1S/C25H22Cl2N4O2/c1-33-24-8-4-16(11-21(24)27)14-29-23-13-18(30-22-7-5-17(26)12-20(22)23)6-9-25(32)31-19-3-2-10-28-15-19/h2-5,7-8,10-13,15H,6,9,14H2,1H3,(H,29,30)(H,31,32) | AEGDEGTXHSGYSR-UHFFFAOYSA-N | COC1=C(Cl)C=C(CNC2=CC(CCC(=O)NC3=CN=CC=C3)=NC3=C2C=C(Cl)C=C3)C=C1 | C25H22Cl2N4O2 | null | null | 3-(6-chloro-4-{[(3-chloro-4-methoxyphenyl)methyl]amino}quinolin-2-yl)-N-(pyridin-3-yl)propanamide | null | null | null |
InChI=1S/C17H13F5N4O4S2/c1-2-32(29,30)12-4-3-5-23-14(12)26-9-25-13-11(15(26)27)6-10(7-24-13)31(28)8-16(18,19)17(20,21)22/h3-7,9H,2,8H2,1H3 | AEGDYQHLDWJWAL-UHFFFAOYSA-N | CC[S](=O)(=O)C1=C(N=CC=C1)N1C=NC2=NC=C(C=C2C1=O)[S](=O)CC(F)(F)C(F)(F)F | C17H13F5N4O4S2 | null | null | 3-[3-(ethanesulfonyl)pyridin-2-yl]-6-(2,2,3,3,3-pentafluoropropanesulfinyl)-3H,4H-pyrido[2,3-d]pyrimidin-4-one | null | null | null |
InChI=1S/C20H26O5/c1-12-7-16(21)20-11-23-17-19(12,8-14(25-17)13-4-6-22-9-13)15(20)3-2-5-18(20)10-24-18/h4,6,9,12,14-17,21H,2-3,5,7-8,10-11H2,1H3/t12-,14+,15-,16-,17+,18+,19-,20+/m1/s1 | AEGFVGLKCAEJPU-WUXKTKGOSA-N | C[C@@H]1C[C@H]([C@]23CO[C@@H]4[C@]1([C@H]2CCC[C@]35CO5)C[C@H](O4)C6=COC=C6)O | C20H26O5 | CC1CC(C23COC4C1(C2CCCC35CO5)CC(O4)C6=COC=C6)O | (1R,4S,6S,8R,9S,13R,14R,16R)-6-(furan-3-yl)-16-methylspiro[3,5-dioxatetracyclo[6.5.3.01,9.04,8]hexadecane-13,2'-oxirane]-14-ol | (1'R,2R,4'S,6'S,8'R,9'S,14'R,16'R)-6'-(furan-3-yl)-16'-methyl-3',5'-dioxaspiro[oxirane-2,13'-tetracyclo[6.5.3.0¹,⁹.0⁴,⁸]hexadecan]-14'-ol | null | null | null |
InChI=1S/C23H20F5N5O4S2/c1-4-38-20-18(23(26,27)28)29-19(37-20)12-8-9-15(16(10-12)35-3)36-11-13-14(33-22(34)32(2)30-31-33)6-5-7-17(13)39-21(24)25/h5-10,21H,4,11H2,1-3H3 | AEGIHDFFSFXEOM-UHFFFAOYSA-N | CCSC1=C(N=C(O1)C1=CC(OC)=C(OCC2=C(C=CC=C2SC(F)F)N2N=NN(C)C2=O)C=C1)C(F)(F)F | C23H20F5N5O4S2 | CCSC1=C(N=C(O1)C1=CC(OC)=C(OCC2=C(C=CC=C2SC(F)F)N2N=NN(C)C2=O)C=C1)C(F)(F)F | null | 1-{3-[(difluoromethyl)sulfanyl]-2-({4-[5-(ethylsulfanyl)-4-(trifluoromethyl)-1,3-oxazol-2-yl]-2-methoxyphenoxy}methyl)phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C21H26N4O4/c1-13-22-11-17(18(26)16-12-24-29-19(16)14-5-6-14)20(27)25(13)15-4-2-3-7-21(10-15)23-8-9-28-21/h11-12,14-15,23H,2-10H2,1H3 | AEGMKLLWEHWWQC-UHFFFAOYSA-N | CC1=NC=C(C(=O)C2=C(ON=C2)C2CC2)C(=O)N1C1CCCCC2(C1)NCCO2 | C21H26N4O4 | null | null | 5-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-methyl-3-{1-oxa-4-azaspiro[4.6]undecan-7-yl}-3,4-dihydropyrimidin-4-one | null | null | null |
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