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/C50H82N10O13/c1-9-30(8)41(48(70)57-37(26-61)46(68)56-36(25-39(62)63)49(71)60-21-15-19-38(60)50(72)73)59-45(67)35(23-28(4)5)54-44(66)34(22-27(2)3)55-47(69)40(29(6)7)58-43(65)33(18-13-14-20-51)53-42(64)32(52)24-31-16-11-10-12-17-31/h10-12,16-17,27-30,32-38,40-41,61H,9,13-15,18-26,51-52H2,1-8H3,(H,53,64)(H,54,66)... | BQGGBFZCZVLHGI-CBWHBHCFSA-N | CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CC1=CC=CC=C1)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)N1CCC[C@H]1C(O)=O | C50H82N10O13 | null | null | (2S)-1-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-amino-3-phenylpropanamido]hexanamido]-3-methylbutanamido]-4-methylpentanamido]-4-methylpentanamido]-3-methylpentanamido]-3-hydroxypropanamido]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid | null | null | null |
InChI=1S/C26H25NO/c1-27(20-24-15-9-4-10-16-24)26(18-17-22-11-5-2-6-12-22)25(21-28)19-23-13-7-3-8-14-23/h2-18,21H,19-20H2,1H3/b18-17+,26-25- | BQGKTQKQGCMTLI-BANXMFGPSA-N | CN(CC1=CC=CC=C1)\C(\C=C\C1=CC=CC=C1)=C(\CC1=CC=CC=C1)C=O | C26H25NO | null | null | (2Z,4E)-2-benzyl-3-[benzyl(methyl)amino]-5-phenylpenta-2,4-dienal | null | null | null |
InChI=1S/C13H15ClF3N3/c1-3-5-20(6-4-2)11-7-10(13(15,16)17)9(8-18)12(14)19-11/h7H,3-6H2,1-2H3 | BQGLHBDNHYJAFB-UHFFFAOYSA-N | CCCN(CCC)C1=NC(=C(C(=C1)C(F)(F)F)C#N)Cl | C13H15ClF3N3 | CCCN(CCC)C1=NC(=C(C(=C1)C(F)(F)F)C#N)Cl | 2-chloro-6-(dipropylamino)-4-(trifluoromethyl)pyridine-3-carbonitrile | 2-chloro-6-(dipropylamino)-4-(trifluoromethyl)pyridine-3-carbonitrile | {"intermediateNodes":[],"alternativeParents":["CHEMONTID:0003901","CHEMONTID:0000283","CHEMONTID:0004532","CHEMONTID:0003886","CHEMONTID:0001030","CHEMONTID:0004144","CHEMONTID:0000362","CHEMONTID:0004139","CHEMONTID:0001517","CHEMONTID:0001516","CHEMONTID:0004150","CHEMONTID:0001027"],"substituents":["3-pyridinecarbon... | {"jp":1,"wo":1,"ep":1,"ca":1,"us":1} | null |
InChI=1S/C15H24NO5P/c1-15(2,3)21-12-22(18,19-4)11-16-14(17)20-10-13-8-6-5-7-9-13/h5-9H,10-12H2,1-4H3,(H,16,17) | BQGOASGPDQIXST-UHFFFAOYSA-N | CO[P](=O)(CNC(=O)OCC1=CC=CC=C1)COC(C)(C)C | C15H24NO5P | CC(C)(C)OCP(=O)(CNC(=O)OCC1=CC=CC=C1)OC | benzyl N-[[methoxy-[(2-methylpropan-2-yl)oxymethyl]phosphoryl]methyl]carbamate | benzyl N-({[(tert-butoxy)methyl](methoxy)phosphoryl}methyl)carbamate | {"alternativeparents":["CHEMONTID:0001162","CHEMONTID:0003015","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"class":"CHEMONTID:0002279","directparent":"CHEMONTID:0001097","intermediatenodes":[],"kingdom":"CHEMONTID:0000000","molecularframework":"Aromatic homomonocyclic compounds","su... | null | null |
InChI=1S/C8H12O/c1-6(5-9)7(2)8-3-4-8/h5,8H,3-4H2,1-2H3/b7-6+ | BQGRTPMHZOKLOA-VOTSOKGWSA-N | C\C(C=O)=C(\C)C1CC1 | C8H12O | CC(C=O)=C(C)C1CC1 | (E)-3-cyclopropyl-2-methylbut-2-enal | (2E)-3-cyclopropyl-2-methylbut-2-enal | null | null | null |
InChI=1S/C29H30N6O7S.Na/c1-29(2)22(26(39)40)35-24(38)21(25(35)43-29)31-23(37)20(18-10-12-19(36)13-11-18)32-27(41)33-15-16-34(28(33)42)30-14-6-9-17-7-4-3-5-8-17;/h3-14,20-22,25,36H,15-16H2,1-2H3,(H,31,37)(H,32,41)(H,39,40);/t20-,21-,22+,25-;/m1./s1 | BQGUGEWBZWSTCZ-ACRKQOKYSA-N | [Na].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](NC(=O)N1CCN(N=CC=CC2=CC=CC=C2)C1=O)C1=CC=C(O)C=C1)C(O)=O | C29H30N6NaO7S | null | null | (2S,5R,6R)-6-[(2R)-2-(4-hydroxyphenyl)-2-({2-oxo-3-[(3-phenylprop-2-en-1-ylidene)amino]imidazolidine-1-carbonyl}amino)acetamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid sodium | null | null | null |
InChI=1S/C13H16N2O2/c1-8-4-5-10-9(7-8)13(17)15-6-2-3-11(15)12(16)14-10/h4-5,7,11-12,14,16H,2-3,6H2,1H3 | BQGUNNXUHBFTDT-UHFFFAOYSA-N | CC1=CC=C2NC(O)C3CCCN3C(=O)C2=C1 | C13H16N2O2 | null | null | 8-hydroxy-13-methyl-3,9-diazatricyclo[8.4.0.0³,⁷]tetradeca-1(14),10,12-trien-2-one | null | null | null |
InChI=1S/C48H32N4/c1-48(2)37-23-20-32-21-24-41-44(42(32)43(37)36-22-19-31-9-3-4-10-34(31)45(36)48)35-11-5-8-14-40(35)52(41)47-46(50-38-12-6-7-13-39(38)51-47)33-17-15-29(16-18-33)30-25-27-49-28-26-30/h3-28H,1-2H3 | BQGYXWAXIIUAOP-UHFFFAOYSA-N | CC1(C)C2=C(C3=CC=C4C=CC=CC4=C13)C1=C(C=CC3=C1C1=CC=CC=C1N3C1=NC3=C(C=CC=C3)N=C1C1=CC=C(C=C1)C1=CC=NC=C1)C=C2 | C48H32N4 | null | null | 18,18-dimethyl-10-{3-[4-(pyridin-4-yl)phenyl]quinoxalin-2-yl}-10-azaheptacyclo[15.11.0.0²,¹⁴.0³,¹¹.0⁴,⁹.0¹⁹,²⁸.0²⁰,²⁵]octacosa-1(17),2(14),3(11),4,6,8,12,15,19,21,23,25,27-tridecaene | null | null | null |
InChI=1S/C9H12O/c1-2-3-4-5-6-7-8-9-10/h1,10H,3-6,9H2 | BQHKLCLBQKGGLM-UHFFFAOYSA-N | C#CCCCCC#CCO | C9H12O | C#CCCCCC#CCO | nona-2,8-diyn-1-ol | nona-2,8-diyn-1-ol | null | null | null |
InChI=1S/C77H141N13O15/c1-26-28-32-52(13)65(92)64-69(96)80-56(27-2)71(98)87(23)61(46-105-45-55(34-40-91)33-30-29-31-35-90-38-36-82(18)37-39-90)74(101)86(22)60(44-77(16,17)104)68(95)81-62(50(9)10)75(102)83(19)57(41-47(3)4)67(94)78-53(14)66(93)79-54(15)70(97)84(20)58(42-48(5)6)72(99)85(21)59(43-49(7)8)73(100)88(24)63(51(... | BQHLMYBQXMVNQS-KZWPKBBBSA-N | [H][C@@]1([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)(C)O)N(C)C(=O)[C@@H](COC[C@H](CCO)CCCCCN2CCN(C)CC2)N(C)C(=O)[C@H](CC)NC1=O)C(C)C | C77H141N13O15 | null | null | (3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-30-ethyl-27-{[(2S)-4-hydroxy-2-[5-(4-methylpiperazin-1-yl)pentyl]butoxy]methyl}-33-[(1R,2R,4E)-1-hydroxy-2-methylhex-4-en-1-yl]-24-(2-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21-bis(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-unde... | null | null | null |
InChI=1S/C17H20FN3O3/c1-9(2)13-8-20-24-16(13)12-7-11(10(3)6-14(12)18)15(21-23-5)17(22)19-4/h6-9H,1-5H3,(H,19,22) | BQHLSDIARAAFOU-UHFFFAOYSA-N | CNC(=O)C(=NOC)C1=C(C)C=C(F)C(=C1)C1=C(C=NO1)C(C)C | C17H20FN3O3 | null | null | 2-{4-fluoro-2-methyl-5-[4-(propan-2-yl)-1,2-oxazol-5-yl]phenyl}-2-(methoxyimino)-N-methylacetamide | null | null | null |
InChI=1S/C22H23Cl3N4O/c1-12-9-13(2)28(10-12)20-17(23)8-5-15(19(20)24)11-29(16-6-7-16)22(30)18-14(3)26-27(4)21(18)25/h5,8-10,16H,6-7,11H2,1-4H3 | BQHOVRRERGMFNG-UHFFFAOYSA-N | CN1N=C(C)C(C(=O)N(CC2=C(Cl)C(N3C=C(C)C=C3C)=C(Cl)C=C2)C2CC2)=C1Cl | C22H23Cl3N4O | null | null | 5-chloro-N-cyclopropyl-N-{[2,4-dichloro-3-(2,4-dimethyl-1H-pyrrol-1-yl)phenyl]methyl}-1,3-dimethyl-1H-pyrazole-4-carboxamide | null | null | null |
InChI=1S/C17H14FN3O3S/c1-9-6-11(18)4-5-14(9)21-16(24)13(8-20-17(21)25-3)15(23)12(7-19)10(2)22/h4-6,8,22H,1-3H3 | BQHRGXJRFYBWGX-UHFFFAOYSA-N | CSC1=NC=C(C(=O)C(C#N)=C(C)O)C(=O)N1C1=C(C)C=C(F)C=C1 | C17H14FN3O3S | null | null | 2-[1-(4-fluoro-2-methylphenyl)-2-(methylsulfanyl)-6-oxo-1,6-dihydropyrimidine-5-carbonyl]-3-hydroxybut-2-enenitrile | null | null | null |
InChI=1S/C22H27N3O2/c1-13(2)27-18-9-14(3)8-17(10-18)22(26)25-24-21-19(15-4-5-15)11-23-12-20(21)16-6-7-16/h8-13,15-16H,4-7H2,1-3H3,(H,23,24)(H,25,26) | BQHSVONITJAGHA-UHFFFAOYSA-N | CC(C)OC1=CC(C)=CC(=C1)C(=O)NNC1=C(C=NC=C1C1CC1)C1CC1 | C22H27N3O2 | null | null | N'-(3,5-dicyclopropylpyridin-4-yl)-3-methyl-5-(propan-2-yloxy)benzohydrazide | null | null | null |
InChI=1S/C21H24Cl2F2N2O4/c1-5-28-9-29-10-30-11-31-14-7-16(24)19(17(25)8-14)18-15(6-13(4)12(2)3)20(22)26-27-21(18)23/h7-8,13H,2,5-6,9-11H2,1,3-4H3 | BQHWBIYKNXUTRA-UHFFFAOYSA-N | CCOCOCOCOC1=CC(F)=C(C(F)=C1)C1=C(Cl)N=NC(Cl)=C1CC(C)C(C)=C | C21H24Cl2F2N2O4 | CCOCOCOCOC1=CC(F)=C(C(F)=C1)C1=C(Cl)N=NC(Cl)=C1CC(C)C(C)=C | null | 3,6-dichloro-4-(2,3-dimethylbut-3-en-1-yl)-5-(4-{[(ethoxymethoxy)methoxy]methoxy}-2,6-difluorophenyl)pyridazine | null | null | null |
InChI=1S/C14H34OS2Si2/c1-7-9-16-11-13-18(3,4)15-19(5,6)14-12-17-10-8-2/h7-14H2,1-6H3 | BQHXCWSXTVLKPQ-UHFFFAOYSA-N | CCCSCC[Si](C)(C)O[Si](C)(C)CCSCCC | C14H34OS2Si2 | null | null | 7,7,9,9-tetramethyl-8-oxa-4,12-dithia-7,9-disilapentadecane | null | null | null |
InChI=1S/C11H17NO/c1-9(8-12)6-7-10-4-2-3-5-11(10)13/h9-10H,2-7H2,1H3 | BQHXHEUSXGXLRZ-UHFFFAOYSA-N | CC(CCC1CCCCC1=O)C#N | C11H17NO | CC(CCC1CCCCC1=O)C#N | 2-methyl-4-(2-oxocyclohexyl)butanenitrile | 2-methyl-4-(2-oxocyclohexyl)butanenitrile | {"alternativeparents":["CHEMONTID:0000362","CHEMONTID:0003940","CHEMONTID:0004150"],"class":"CHEMONTID:0000323","directparent":"CHEMONTID:0003487","intermediatenodes":["CHEMONTID:0000118"],"kingdom":"CHEMONTID:0000000","molecularframework":"Aliphatic homomonocyclic compounds","subclass":"CHEMONTID:0001831","substituent... | null | null |
InChI=1S/C20H22F2N2O6S3/c1-5-10-24-18(25)14(15(30-33(4,26)27)17(23-24)28-6-2)13-11-8-7-9-12(29-20(21)22)16(11)32-19(13)31-3/h7-9,20H,5-6,10H2,1-4H3 | BQIBONQVDGZZRT-UHFFFAOYSA-N | CCCN1N=C(OCC)C(O[S](C)(=O)=O)=C(C2=C(SC)SC3=C(OC(F)F)C=CC=C23)C1=O | C20H22F2N2O6S3 | null | null | 5-[7-(difluoromethoxy)-2-(methylsulfanyl)-1-benzothiophen-3-yl]-3-ethoxy-6-oxo-1-propyl-1,6-dihydropyridazin-4-yl methanesulfonate | null | null | null |
InChI=1S/C16H20ClN3O5S/c1-26(24,25)19-9-12(21)20(10-5-2-3-6-10)13(14(19)16(22)23)11-7-4-8-18-15(11)17/h4,7-8,10,13-14H,2-3,5-6,9H2,1H3,(H,22,23)/t13-,14+/m0/s1 | BQICCTIGQHKFQZ-DUXBJXIBSA-N | C[S](=O)(=O)N1CC(=O)N(C2CCCC2)[C@H]([C@@H]1C(O)=O)C1=C(Cl)N=CC=C1 | C16H20ClN3O5S | null | null | (2R,3S)-3-(2-chloropyridin-3-yl)-4-cyclopentyl-1-methanesulfonyl-5-oxopiperazine-2-carboxylic acid | null | null | null |
InChI=1S/C22H26N4O8/c1-7-24-20(28)16(17(18(23-24)33-6)34-22(30)13(4)5)21(29)25(19(27)12(2)3)14-9-8-10-15(11-14)26(31)32/h8-13H,7H2,1-6H3 | BQIGQRIQTYMVAB-UHFFFAOYSA-N | CCN1N=C(OC)C(OC(=O)C(C)C)=C(C(=O)N(C(=O)C(C)C)C2=CC(=CC=C2)[N](=O)=O)C1=O | C22H26N4O8 | null | null | 1-ethyl-3-methoxy-5-{[2-methyl-N-(3-nitrophenyl)propanamido]carbonyl}-6-oxo-1,6-dihydropyridazin-4-yl 2-methylpropanoate | null | null | null |
InChI=1S/C22H32F2N4O3/c1-13(19(3,4)5)31-18(30)27-17-25-12-15-16(26-17)21(8-10-22(23,24)11-9-21)20(6,7)28(15)14(2)29/h12-13H,8-11H2,1-7H3,(H,25,26,27,30)/t13-/m1/s1 | BQJACMMFLPJGCR-CYBMUJFWSA-N | C[C@H](C(C)(C)C)OC(=O)NC1=NC=C2C(=N1)C3(CCC(CC3)(F)F)C(N2C(=O)C)(C)C | C22H32F2N4O3 | CC(C(C)(C)C)OC(=O)NC1=NC=C2C(=N1)C3(CCC(CC3)(F)F)C(N2C(=O)C)(C)C | [(2R)-3,3-dimethylbutan-2-yl] N-(5'-acetyl-4,4-difluoro-6',6'-dimethylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-2'-yl)carbamate | (2R)-3,3-dimethylbutan-2-yl N-{5'-acetyl-4,4-difluoro-6',6'-dimethyl-5',6'-dihydrospiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidin]-2'-yl}carbamate | null | null | null |
InChI=1S/C21H19Cl2N3/c22-16-7-4-15(5-8-16)6-11-20-24-19-14-17(23)9-10-18(19)21(25-20)26-12-2-1-3-13-26/h4-11,14H,1-3,12-13H2/b11-6+ | BQJFGYOVCNVPQU-IZZDOVSWSA-N | ClC1=CC=C(\C=C\C2=NC3=C(C=CC(Cl)=C3)C(=N2)N2CCCCC2)C=C1 | C21H19Cl2N3 | null | null | 7-chloro-2-[(E)-2-(4-chlorophenyl)ethenyl]-4-(piperidin-1-yl)quinazoline | null | null | null |
InChI=1S/C23H23BrF2N6O2S/c1-13-8-20(24)31(28-13)11-21(33)32-7-6-14(10-30(32)2)23-27-18(12-35-23)17-9-19(34-29-17)22-15(25)4-3-5-16(22)26/h3-5,8,12,14,19H,6-7,9-11H2,1-2H3 | BQJRFIASODQNKK-UHFFFAOYSA-N | CN1CC(CCN1C(=O)CN1N=C(C)C=C1Br)C1=NC(=CS1)C1=NOC(C1)C1=C(F)C=CC=C1F | C23H23BrF2N6O2S | null | null | 2-(5-bromo-3-methyl-1H-pyrazol-1-yl)-1-(4-{4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl}-2-methyl-1,2-diazinan-1-yl)ethan-1-one | null | null | null |
InChI=1S/C19H15ClN4O7/c20-19-16(5-13(8-22-19)24(28)29)17(7-21)15(6-18(25)31-14-9-30-10-14)11-2-1-3-12(4-11)23(26)27/h1-5,8,14-15,17H,6,9-10H2/t15-,17+/m1/s1 | BQJWRADUKOSHIG-WBVHZDCISA-N | ClC1=C(C=C(C=N1)[N](=O)=O)[C@@H](C#N)[C@H](CC(=O)OC1COC1)C1=CC(=CC=C1)[N](=O)=O | C19H15ClN4O7 | null | null | oxetan-3-yl (3S,4S)-4-(2-chloro-5-nitropyridin-3-yl)-4-cyano-3-(3-nitrophenyl)butanoate | null | null | null |
InChI=1S/C39H68N10O13S2/c1-7-21(4)31(48-36(59)27(19-51)47-32(55)22(40)18-50)38(61)44-24(11-14-64-6)39(62)49-12-8-9-28(49)37(60)46-26(16-29(41)52)35(58)43-23(10-13-63-5)34(57)45-25(15-20(2)3)33(56)42-17-30(53)54/h20-28,31,50-51H,7-19,40H2,1-6H3,(H2,41,52)(H,42,56)(H,43,58)(H,44,61)(H,45,57)(H,46,60)(H,47,55)(H,48,59)(H,... | BQJZYMWRGHAYQK-QFMWTSRZSA-N | CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCSC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)C(=O)NCC(O)=O | C39H68N10O13S2 | null | null | 2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-3-hydroxypropanamido]-3-methylpentanamido]-4-(methylsulfanyl)butanoyl]pyrrolidin-2-yl]formamido}-3-carbamoylpropanamido]-4-(methylsulfanyl)butanamido]-4-methylpentanamido]acetic acid | null | null | null |
InChI=1S/C22H28N4O7/c1-13-5-3-6-14(2)15(13)12-32-19-9-17(25-33-19)22(7-4-8-22)21(30)26(10-18(23)28)16(11-27)20(29)24-31/h3,5-6,9,16,27,31H,4,7-8,10-12H2,1-2H3,(H2,23,28)(H,24,29)/t16-/m1/s1 | BQKASUAERXNFQC-MRXNPFEDSA-N | CC1=CC=CC(C)=C1COC1=CC(=NO1)C1(CCC1)C(=O)N(CC(N)=O)[C@H](CO)C(=O)NO | C22H28N4O7 | CC1=CC=CC(C)=C1COC1=CC(=NO1)C1(CCC1)C(=O)N(CC(N)=O)C(CO)C(=O)NO | null | (2R)-2-[N-(carbamoylmethyl)-1-(1-{5-[(2,6-dimethylphenyl)methoxy]-1,2-oxazol-3-yl}cyclobutyl)formamido]-N,3-dihydroxypropanamide | null | null | null |
InChI=1S/C14H13Cl2F2N3O4/c1-3-21-12(25-14(17)18)9(16)10(20-21)8-5-4-7(15)11(19-8)24-6(2)13(22)23/h4-6,14H,3H2,1-2H3,(H,22,23) | BQKHESWOBJHXDJ-UHFFFAOYSA-N | CCN1N=C(C(Cl)=C1OC(F)F)C1=CC=C(Cl)C(OC(C)C(O)=O)=N1 | C14H13Cl2F2N3O4 | CCN1N=C(C(Cl)=C1OC(F)F)C1=CC=C(Cl)C(OC(C)C(O)=O)=N1 | null | 2-({3-chloro-6-[4-chloro-5-(difluoromethoxy)-1-ethyl-1H-pyrazol-3-yl]pyridin-2-yl}oxy)propanoic acid | null | null | null |
InChI=1S/C37H36N8O2/c46-36-25-43(23-30-13-7-15-32(19-30)42-18-17-38-26-42)35(22-29-11-5-2-6-12-29)37(47)44(34(36)21-28-9-3-1-4-10-28)24-31-14-8-16-33(20-31)45-27-39-40-41-45/h1-20,26-27,34-36,46H,21-25H2 | BQKHRLLUKVMNEH-UHFFFAOYSA-N | OC1CN(CC2=CC(=CC=C2)N2C=CN=C2)C(CC2=CC=CC=C2)C(=O)N(CC2=CC(=CC=C2)N2C=NN=N2)C1CC1=CC=CC=C1 | C37H36N8O2 | null | null | 3,7-dibenzyl-6-hydroxy-4-{[3-(1H-imidazol-1-yl)phenyl]methyl}-1-{[3-(1H-1,2,3,4-tetrazol-1-yl)phenyl]methyl}-1,4-diazepan-2-one | null | null | null |
InChI=1S/C20H19ClN2O4S/c1-10(20(27)28-9-18(19(25)26)22-11(2)24)12-3-5-14-15-8-13(21)4-6-16(15)23-17(14)7-12/h3-8,10,18,23H,9H2,1-2H3,(H,22,24)(H,25,26)/t10?,18-/m0/s1 | BQKHUUSZDLSKGJ-MPNQORANSA-N | CC(C(=O)SC[C@H](NC(C)=O)C(O)=O)C1=CC=C2C(NC3=CC=C(Cl)C=C23)=C1 | C20H19ClN2O4S | CC(C(=O)SCC(NC(C)=O)C(O)=O)C1=CC=C2C(NC3=CC=C(Cl)C=C23)=C1 | null | (2R)-3-{[2-(6-chloro-9H-carbazol-2-yl)propanoyl]sulfanyl}-2-acetamidopropanoic acid | null | null | null |
InChI=1S/C23H23F3N8.ClH/c1-13-8-19(33-12-20-31-32-22(23(24,25)26)34(20)11-14(33)2)30-10-15(13)9-29-18-5-3-4-17-16(18)6-7-28-21(17)27;/h3-8,10,14,29H,9,11-12H2,1-2H3,(H2,27,28);1H/t14-;/m1./s1 | BQKIRKBUYBRPOS-PFEQFJNWSA-N | Cl.C[C@@H]1CN2C(CN1C1=CC(C)=C(CNC3=CC=CC4=C3C=CN=C4N)C=N1)=NN=C2C(F)(F)F | C23H24ClF3N8 | Cl.CC1CN2C(CN1C1=CC(C)=C(CNC3=CC=CC4=C3C=CN=C4N)C=N1)=NN=C2C(F)(F)F | null | N5-({4-methyl-6-[(6R)-6-methyl-3-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyridin-3-yl}methyl)isoquinoline-1,5-diamine hydrochloride | null | null | null |
InChI=1S/C27H20BrClN6OS/c28-19-9-11-20(12-10-19)34-16-30-26(33-34)18-8-13-21-17(14-18)4-3-6-23(21)31-32-27-35(25(36)15-37-27)24-7-2-1-5-22(24)29/h1-2,5,7-14,16H,3-4,6,15H2 | BQKNMAFRQYJDCJ-UHFFFAOYSA-N | ClC1=C(C=CC=C1)N1C(=O)CSC1=NN=C1CCCC2=CC(=CC=C12)C1=NN(C=N1)C1=CC=C(Br)C=C1 | C27H20BrClN6OS | null | null | 2-(2-{6-[1-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-ylidene}hydrazin-1-ylidene)-3-(2-chlorophenyl)-1,3-thiazolidin-4-one | null | null | null |
InChI=1S/C21H21FO3/c1-12-8-17(25-3)9-13(2)19(12)20-18(23)11-15(21(20)24)10-14-4-6-16(22)7-5-14/h4-9,15,23H,10-11H2,1-3H3 | BQKRCTJJDSIMEX-UHFFFAOYSA-N | COC1=CC(C)=C(C2=C(O)CC(CC3=CC=C(F)C=C3)C2=O)C(C)=C1 | C21H21FO3 | null | null | 5-[(4-fluorophenyl)methyl]-3-hydroxy-2-(4-methoxy-2,6-dimethylphenyl)cyclopent-2-en-1-one | null | null | null |
InChI=1S/C24H22ClF2N3/c1-4-5-6-17-7-11-20(22(25)13-17)21(24(2,3)30-16-28-15-29-30)12-9-18-8-10-19(26)14-23(18)27/h7-8,10-16H,4,9H2,1-3H3 | BQKUHMNRZCMNRW-UHFFFAOYSA-N | CCC#CC1=CC(Cl)=C(C=C1)C(=CCC1=C(F)C=C(F)C=C1)C(C)(C)N1C=NC=N1 | C24H22ClF2N3 | CCC#CC1=CC(Cl)=C(C=C1)C(=CCC1=C(F)C=C(F)C=C1)C(C)(C)N1C=NC=N1 | null | 1-{3-[4-(but-1-yn-1-yl)-2-chlorophenyl]-5-(2,4-difluorophenyl)-2-methylpent-3-en-2-yl}-1H-1,2,4-triazole | null | null | null |
InChI=1S/C21H29N7O5S/c1-6-7-10-34(33,23-13-22)11-8-9-27-20(31)17(25-28(21(27)32)12-14(2)3)18(29)16-15(4)24-26(5)19(16)30/h6,14,30H,1,7-12H2,2-5H3 | BQKXHAFWTBYBJE-UHFFFAOYSA-N | CC(C)CN1N=C(C(=O)C2=C(O)N(C)N=C2C)C(=O)N(CCC[S](=O)(CCC=C)=NC#N)C1=O | C21H29N7O5S | null | null | 4-{3-[(but-3-en-1-yl)(cyanoimino)oxo-λ⁶-sulfanyl]propyl}-6-(5-hydroxy-1,3-dimethyl-1H-pyrazole-4-carbonyl)-2-(2-methylpropyl)-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione | null | null | null |
InChI=1S/C27H28N6O3S/c1-31(2)16-26(35)32(3)20-10-9-19(29-15-20)13-24(34)23-14-25(37-4)30-33(23)22-12-18-8-6-5-7-17(18)11-21(22)27(28)36/h5-12,14-15H,13,16H2,1-4H3,(H2,28,36) | BQLAPEORUDHVJW-UHFFFAOYSA-N | CSC1=NN(C(=C1)C(=O)CC1=CC=C(C=N1)N(C)C(=O)CN(C)C)C1=CC2=C(C=CC=C2)C=C1C(N)=O | C27H28N6O3S | null | null | 3-[5-(2-{5-[2-(dimethylamino)-N-methylacetamido]pyridin-2-yl}acetyl)-3-(methylsulfanyl)-1H-pyrazol-1-yl]naphthalene-2-carboxamide | null | null | null |
InChI=1S/C17H16BrF3N8O3S/c1-4-33(31,32)14-12(22-10-7-9(18)5-6-28(10)14)11-13(30)29-16(27(3)24-11)23-15(25-29)26(2)8-17(19,20)21/h5-7H,4,8H2,1-3H3 | BQLCJBQLXFNQEN-UHFFFAOYSA-N | CC[S](=O)(=O)C1=C(N=C2C=C(Br)C=CN12)C1=NN(C)C2=NC(=NN2C1=O)N(C)CC(F)(F)F | C17H16BrF3N8O3S | null | null | 3-[7-bromo-3-(ethanesulfonyl)imidazo[1,2-a]pyridin-2-yl]-1-methyl-7-[methyl(2,2,2-trifluoroethyl)amino]-1H,4H-[1,2,4]triazolo[3,2-c][1,2,4]triazin-4-one | null | null | null |
InChI=1S/C26H42O7/c1-16(27)30-15-22(32-18(3)29)25(7)13-10-19-24(6)12-9-11-23(4,5)20(24)14-21(31-17(2)28)26(19,8)33-25/h19-22H,9-15H2,1-8H3/t19-,20+,21+,22-,24-,25-,26+/m1/s1 | BQLCQUOBHXVNKB-NMXHJGRVSA-N | CC(=O)OC[C@H]([C@]1(CC[C@@H]2[C@]3(CCCC([C@@H]3C[C@@H]([C@]2(O1)C)OC(=O)C)(C)C)C)C)OC(=O)C | C26H42O7 | CC(=O)OCC(C1(CCC2C3(CCCC(C3CC(C2(O1)C)OC(=O)C)(C)C)C)C)OC(=O)C | [(2R)-2-[(3R,4aS,5S,6aS,10aS,10bR)-5-acetyloxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]-2-acetyloxyethyl] acetate | (1R)-1-[(3R,4aS,5S,6aS,10aS,10bR)-5-(acetyloxy)-3,4a,7,7,10a-pentamethyl-dodecahydro-1H-naphtho[2,1-b]pyran-3-yl]-2-(acetyloxy)ethyl acetate | null | null | null |
InChI=1S/C3H5F3S3/c1-2-7-9-8-3(4,5)6/h2H2,1H3 | BQLGHLGMLFLBTM-UHFFFAOYSA-N | CCSSSC(F)(F)F | C3H5F3S3 | CCSSSC(F)(F)F | (trifluoromethyltrisulfanyl)ethane | 1-ethyl-3-(trifluoromethyl)trisulfane | {"alternativeParents":["CHEMONTID:0004160","CHEMONTID:0003260","CHEMONTID:0001517","CHEMONTID:0004150","CHEMONTID:0001027"],"directParent":"CHEMONTID:0002799","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic acyclic compounds","substituents":["Organic trisulfide","Trihalomethane","Su... | null | null |
InChI=1S/C22H39NO6/c1-8-27-18(24)22(19(25)28-9-2)15-10-12-16(22)17(26-7)29-23-20(3,4)13-11-14-21(23,5)6/h16-17H,8-15H2,1-7H3 | BQLIILSTMNUPOC-UHFFFAOYSA-N | CCOC(=O)C1(CCCC1C(OC)ON2C(CCCC2(C)C)(C)C)C(=O)OCC | C22H39NO6 | CCOC(=O)C1(CCCC1C(OC)ON2C(CCCC2(C)C)(C)C)C(=O)OCC | diethyl 2-[methoxy-(2,2,6,6-tetramethylpiperidin-1-yl)oxymethyl]cyclopentane-1,1-dicarboxylate | 1,1-diethyl 2-{methoxy[(2,2,6,6-tetramethylpiperidin-1-yl)oxy]methyl}cyclopentane-1,1-dicarboxylate | {"alternativeParents":["CHEMONTID:0000346","CHEMONTID:0001238","CHEMONTID:0000158","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0000195","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic heteromonocyclic compounds","substit... | null | null |
InChI=1S/C20H15NO9S3.2C12H27N/c22-14-8-10-2-1-3-15(33(28,29)30)17(10)21-18(14)16-19(23)12-5-4-11(9-13(12)20(16)24)31-6-7-32(25,26)27;2*1-4-7-10-13(11-8-5-2)12-9-6-3/h1-5,8-9,21-22H,6-7H2,(H,25,26,27)(H,28,29,30);2*4-12H2,1-3H3 | BQLNKRHDFLOXSW-UHFFFAOYSA-N | OC1=CC2=CC=CC(=C2NC1=C1C(=O)C2=CC=C(SCC[S](O)(=O)=O)C=C2C1=O)[S](O)(=O)=O.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC | C44H69N3O9S3 | null | null | 2-{1,3-dioxo-5-[(2-sulfoethyl)sulfanyl]-2,3-dihydro-1H-inden-2-ylidene}-3-hydroxy-1,2-dihydroquinoline-8-sulfonic acid; bis(tributylamine) | null | null | null |
InChI=1S/C18H10F4N2O5S/c1-30(26,27)16-15(23-14-5-3-10(19)8-24(14)16)12-6-9-2-4-11(29-18(20,21)22)7-13(9)28-17(12)25/h2-8H,1H3 | BQLPKCKGCSFLSO-UHFFFAOYSA-N | C[S](=O)(=O)C1=C(N=C2C=CC(F)=CN12)C1=CC2=CC=C(OC(F)(F)F)C=C2OC1=O | C18H10F4N2O5S | null | null | 3-{6-fluoro-3-methanesulfonylimidazo[1,2-a]pyridin-2-yl}-7-(trifluoromethoxy)-2H-chromen-2-one | null | null | null |
InChI=1S/C23H25ClN2O6S/c1-14(18(27)16-11-8-12-17(24)13-16)26(23(2,3)4)22(30)32-21(19(28)25-31)33-20(29)15-9-6-5-7-10-15/h5-14,21,31H,1-4H3,(H,25,28) | BQLRPCCREUHRKS-UHFFFAOYSA-N | CC(N(C(=O)OC(SC(=O)C1=CC=CC=C1)C(=O)NO)C(C)(C)C)C(=O)C1=CC(Cl)=CC=C1 | C23H25ClN2O6S | CC(N(C(=O)OC(SC(=O)C1=CC=CC=C1)C(=O)NO)C(C)(C)C)C(=O)C1=CC(Cl)=CC=C1 | null | (benzoylsulfanyl)(hydroxycarbamoyl)methyl N-tert-butyl-N-[1-(3-chlorophenyl)-1-oxopropan-2-yl]carbamate | null | null | null |
InChI=1S/C20H16ClF3N4O6S/c1-2-11-28-19(30)14(18(29)26-17-13(9-6-10-25-17)33-20(22,23)24)15(16(21)27-28)34-35(31,32)12-7-4-3-5-8-12/h3-10H,2,11H2,1H3,(H,25,26,29) | BQLVRBLUIASZPA-UHFFFAOYSA-N | CCCN1N=C(Cl)C(O[S](=O)(=O)C2=CC=CC=C2)=C(C(=O)NC2=C(OC(F)(F)F)C=CC=N2)C1=O | C20H16ClF3N4O6S | null | null | 3-chloro-6-oxo-1-propyl-5-{[3-(trifluoromethoxy)pyridin-2-yl]carbamoyl}-1,6-dihydropyridazin-4-yl benzenesulfonate | null | null | null |
InChI=1S/C18H30N4O.ClHO4.2Cu.H2O/c1-21(2)12-6-10-19-14-16-8-5-9-17(18(16)23)15-20-11-7-13-22(3)4;2-1(3,4)5;;;/h5,8-9,14-15,23H,6-7,10-13H2,1-4H3;(H,2,3,4,5);;;1H2/q;;2*+2;/p-3/i5D,8D,9D,14D,15D;;;;/hD | BQLWQMBOSYRJJC-SNYQXWFESA-K | [O-][Cl](=O)(=O)=O.[2H][O-]1[Cu++]23[O-]4C5=C(C([2H])=C([2H])C([2H])=C5C([2H])=[N]2CCC[N]3(C)C)C([2H])=[N]2CCC[N](C)(C)[Cu++]142 | C18H30ClCu2N4O6 | null | null | null | null | null | null |
InChI=1S/C17H16N6S/c1-12-16(24-17(20-12)21-15-4-2-3-8-19-15)14-7-11-23(22-14)13-5-9-18-10-6-13/h2-6,8-10H,7,11H2,1H3,(H,19,20,21) | BQLYFPPLTHFGOB-UHFFFAOYSA-N | CC1=C(SC(NC2=CC=CC=N2)=N1)C1=NN(CC1)C1=CC=NC=C1 | C17H16N6S | null | null | N-{4-methyl-5-[1-(pyridin-4-yl)-4,5-dihydro-1H-pyrazol-3-yl]-1,3-thiazol-2-yl}pyridin-2-amine | null | null | null |
InChI=1S/C7H4ClO.C6H6S.6CO.2Fe/c8-7-3-1-6(5-9)2-4-7;7-6-4-2-1-3-5-6;6*1-2;;/h1-4H;1-5,7H;;;;;;;;/q-1;;;;;;;;2*+1/p-1 | BQLZMLWFGDYZNF-UHFFFAOYSA-M | ClC1=CC=C(C=C1)[C-]1=[O][Fe+]2(C#[O])(C#[O])(C#[O])[S-](C3=CC=CC=C3)[Fe+]12(C#[O])(C#[O])C#[O] | C19H9ClFe2O7S | null | null | 3-(4-chlorophenyl)-1,1,1,4,4,4-hexakis(hydroxymethyl)-5-phenyl-2λ³-oxa-5-thia-1,4-diferrabicyclo[2.1.0]pent-2-ene-1,4-bis(ylium)-3,5-diuide | null | null | null |
InChI=1S/C11H10FNO4S/c1-2-16-11-10(18(12,14)15)13-9(17-11)8-6-4-3-5-7-8/h3-7H,2H2,1H3 | BQMDODDFKROXFL-UHFFFAOYSA-N | CCOC1=C(N=C(O1)C1=CC=CC=C1)[S](F)(=O)=O | C11H10FNO4S | null | null | 5-ethoxy-2-phenyl-1,3-oxazole-4-sulfonyl fluoride | null | null | null |
InChI=1S/C66H41N/c1-2-20-46(21-3-1)65(47-22-16-19-44(40-47)45-34-33-42-17-4-5-18-43(42)39-45)56-28-11-6-25-51(56)53-36-35-48(41-60(53)65)67-61-32-15-10-27-55(61)63-62(67)38-37-54-52-26-9-14-31-59(52)66(64(54)63)57-29-12-7-23-49(57)50-24-8-13-30-58(50)66/h1-41H | BQMHNEBAQSBVNN-UHFFFAOYSA-N | C1=CC=C(C=C1)C1(C2=CC=CC=C2C2=CC=C(C=C12)N1C2=CC=CC=C2C2=C1C=CC1=C2C2(C3=CC=CC=C3C3=CC=CC=C23)C2=CC=CC=C12)C1=CC(=CC=C1)C1=CC2=C(C=CC=C2)C=C1 | C66H41N | null | null | 5'-{9-[3-(naphthalen-2-yl)phenyl]-9-phenyl-9H-fluoren-2-yl}-5'H-spiro[fluorene-9,12'-indeno[1,2-c]carbazole] | null | null | null |
InChI=1S/C20H14BrCl2F2N5O2S2/c1-29-20(31)30(28-27-29)14-5-3-4-9(18(24)25)11(14)8-32-15-7-12(22)10(6-13(15)23)16-17(21)26-19(33-2)34-16/h3-7,18H,8H2,1-2H3 | BQMIUPYMDHFGBW-UHFFFAOYSA-N | CSC1=NC(Br)=C(S1)C1=CC(Cl)=C(OCC2=C(C=CC=C2C(F)F)N2N=NN(C)C2=O)C=C1Cl | C20H14BrCl2F2N5O2S2 | null | null | 1-[2-({4-[4-bromo-2-(methylsulfanyl)-1,3-thiazol-5-yl]-2,5-dichlorophenoxy}methyl)-3-(difluoromethyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C17H19N3O3S/c21-15-5-3-4-13-16(15)24-17(18-13)12-7-6-11(10-14(12)20(22)23)19-8-1-2-9-19/h6-7,10,15,21H,1-5,8-9H2 | BQMMUNYTWMLYQB-UHFFFAOYSA-N | C1CCN(C1)C2=CC(=C(C=C2)C3=NC4=C(S3)C(CCC4)O)[N+](=O)[O-] | C17H19N3O3S | C1CCN(C1)C2=CC(=C(C=C2)C3=NC4=C(S3)C(CCC4)O)[N+](=O)[O-] | 2-(2-nitro-4-pyrrolidin-1-ylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol | 2-[2-nitro-4-(pyrrolidin-1-yl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol | {"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000036","CHEMONTID:0004612","CHEMONTID:0003901","CHEMONTID:0000284","CHEMONTID:0000095","CHEMONTID:0000090","CHEMONTID:0004144","CHEMONTID:0001661","CHEMONTID:0003633","CHEMONTID:0001508","CHEMONTID:0004139","CHEMONTID:0003610","CHEMONTID:0003865","CHEMONTID:000... | {"wo":1,"us":1} | null |
InChI=1S/C11H27NSi2/c1-11(2)9-10-12(13(3,4)5)14(6,7)8/h1,9-10H2,2-8H3 | BQMMZAMXCJJVDL-UHFFFAOYSA-N | CC(=C)CCN([Si](C)(C)C)[Si](C)(C)C | C11H27NSi2 | null | null | (3-methylbut-3-en-1-yl)bis(trimethylsilyl)amine | null | null | null |
InChI=1S/C20H18FN5O2/c1-13-5-3-6-14(11-13)17-9-10-19(22-17)28-12-15-16(21)7-4-8-18(15)26-20(27)25(2)23-24-26/h3-11,22H,12H2,1-2H3 | BQMPCEGYBJZTHU-UHFFFAOYSA-N | CN1N=NN(C1=O)C1=C(COC2=CC=C(N2)C2=CC(C)=CC=C2)C(F)=CC=C1 | C20H18FN5O2 | null | null | 1-[3-fluoro-2-({[5-(3-methylphenyl)-1H-pyrrol-2-yl]oxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C21H17Cl2F5N4O2/c1-10(30-20(33)16-13(19(24)25)4-3-7-29-16)17(34-2)12-6-5-11(8-14(12)21(26,27)28)32-9-15(22)18(23)31-32/h3-10,17,19H,1-2H3,(H,30,33) | BQMPESJBORNKOK-UHFFFAOYSA-N | COC(C(C)NC(=O)C1=C(C=CC=N1)C(F)F)C1=C(C=C(C=C1)N1C=C(Cl)C(Cl)=N1)C(F)(F)F | C21H17Cl2F5N4O2 | null | null | N-{1-[4-(3,4-dichloro-1H-pyrazol-1-yl)-2-(trifluoromethyl)phenyl]-1-methoxypropan-2-yl}-3-(difluoromethyl)pyridine-2-carboxamide | null | null | null |
InChI=1S/C26H17ClF2N2O3S/c1-14-23(18-8-11-22(29)20(13-18)16-6-9-19(28)10-7-16)30-26(35-14)31-24(32)17-4-2-15(3-5-17)12-21(27)25(33)34/h2-13H,1H3,(H,33,34)(H,30,31,32) | BQMPNQHFLQXNAM-UHFFFAOYSA-N | CC1=C(N=C(NC(=O)C2=CC=C(C=C(Cl)C(O)=O)C=C2)S1)C1=CC(=C(F)C=C1)C1=CC=C(F)C=C1 | C26H17ClF2N2O3S | null | null | 2-chloro-3-{4-[(4-{4',6-difluoro-[1,1'-biphenyl]-3-yl}-5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl}prop-2-enoic acid | null | null | null |
InChI=1S/C48H26O/c1-3-13-29-27(11-1)31-19-9-20-37-40(24-23-38(29)43(31)37)44-33-15-5-7-17-35(33)45(36-18-8-6-16-34(36)44)41-26-25-39-30-14-4-2-12-28(30)32-21-10-22-42-46(32)47(39)48(41)49-42/h1-26H | BQMXDCYCTHGCBI-UHFFFAOYSA-N | O1C2=CC=CC3=C4C=CC=CC4=C4C=CC(=C1C4=C23)C1=C2C=CC=CC2=C(C2=C3C=CC=C4C5=CC=CC=C5C(C=C2)=C34)C2=C1C=CC=C2 | C48H26O | null | null | 2-[10-(fluoranthen-3-yl)anthracen-9-yl]-19-oxapentacyclo[14.2.1.0⁵,¹⁸.0⁶,¹¹.0¹²,¹⁷]nonadeca-1,3,5,7,9,11,13,15,17-nonaene | null | null | null |
InChI=1S/C21H17F3N8O3/c1-3-34-19-9-15(27-28-19)12-7-8-18(26-16(12)10-25)35-11-13-14(21(22,23)24)5-4-6-17(13)32-20(33)31(2)29-30-32/h4-9H,3,11H2,1-2H3,(H,27,28) | BQMYEVCIBMKTGO-UHFFFAOYSA-N | CCOC1=CC(=NN1)C1=CC=C(OCC2=C(C=CC=C2C(F)(F)F)N2N=NN(C)C2=O)N=C1C#N | C21H17F3N8O3 | null | null | 3-(5-ethoxy-1H-pyrazol-3-yl)-6-{[2-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)-6-(trifluoromethyl)phenyl]methoxy}pyridine-2-carbonitrile | null | null | null |
InChI=1S/C31H28N8O2/c32-18-25-17-28(39(38-25)26-10-5-7-21(16-26)29-35-31(41)37-36-29)30(40)34-24-14-12-20(13-15-24)27-11-4-1-6-22(27)19-33-23-8-2-3-9-23/h1,4-7,10-17,23,33H,2-3,8-9,19H2,(H,34,40)(H2,35,36,37,41) | BQMYMEBRWAIYBS-UHFFFAOYSA-N | O=C(NC1=CC=C(C=C1)C1=C(CNC2CCCC2)C=CC=C1)C1=CC(=NN1C1=CC(=CC=C1)C1=NNC(=O)N1)C#N | C31H28N8O2 | null | null | 3-cyano-N-{2'-[(cyclopentylamino)methyl]-[1,1'-biphenyl]-4-yl}-1-[3-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)phenyl]-1H-pyrazole-5-carboxamide | null | null | null |
InChI=1S/2C34H33N2.C23H17N2.Ir/c2*1-22(2)29-31-34-20-8-6-18-33(34,19-7-9-21-34)27-17-11-15-25-28-24(23-12-4-3-5-13-23)14-10-16-26(28)32(35-29)36(31)30(25)27;1-15-6-5-7-16(2)23(15)17-10-11-19-20(14-17)18-8-3-4-9-21(18)25-22(19)12-13-24-25;/h2*3-5,10-15,17,22H,6-9,18-21H2,1-2H3;3-8,10-14H,1-2H3;/q3*-1;+3 | BQMZAMRBMIUGTE-UHFFFAOYSA-N | C1=CC2=C3[C-](=C1)[Ir+3]14([C-]5=CC=C(C6=CC=CC=C6)C6=C5C5=[N]1C(C(C)C)=C1N5C5=C(C=CC=C65)C56C1(CCCC5)CCCC6)([C-]1=CC=C(C5=CC=CC=C5)C5=C1C1=[N]4C(C(C)C)=C4N1C1=C(C=CC=C51)C15C4(CCCC1)CCCC5)[N]1=CC=C(C4=CC=C(C5=C(C=CC=C5C)C)C=C24)N31 | C91H83IrN6 | null | null | null | null | null | null |
InChI=1S/C14H15NO5/c1-8-11(13(17)18-3)12-10(19-8)5-4-6-14(12,7-15)20-9(2)16/h5,12H,4,6H2,1-3H3/t12?,14-/m1/s1 | BQNCHNIVTLWOMO-TYZXPVIJSA-N | [H]C12C(OC(C)=C1C(=O)OC)=CCC[C@@]2(OC(C)=O)C#N | C14H15NO5 | CC1=C(C2C(=CCCC2(C#N)OC(=O)C)O1)C(=O)OC | methyl (4S)-4-acetyloxy-4-cyano-2-methyl-5,6-dihydro-3aH-1-benzofuran-3-carboxylate | methyl (4S)-4-(acetyloxy)-4-cyano-2-methyl-3a,4,5,6-tetrahydro-1-benzofuran-3-carboxylate | null | null | null |
InChI=1S/C31H27N3O2/c1-36-28-19-17-27(18-20-28)34(26-15-9-4-10-16-26)23-29(24-11-5-2-6-12-24)30(35)31-32-21-22-33(31)25-13-7-3-8-14-25/h2-22,29H,23H2,1H3/t29-/m0/s1 | BQNLBQATDNFDOK-LJAQVGFWSA-N | COC1=CC=C(C=C1)N(C[C@H](C(=O)C1=NC=CN1C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1 | C31H27N3O2 | COC1=CC=C(C=C1)N(CC(C2=CC=CC=C2)C(=O)C3=NC=CN3C4=CC=CC=C4)C5=CC=CC=C5 | (2R)-3-(N-(4-methoxyphenyl)anilino)-2-phenyl-1-(1-phenylimidazol-2-yl)propan-1-one | (2R)-3-[(4-methoxyphenyl)(phenyl)amino]-2-phenyl-1-(1-phenyl-1H-imidazol-2-yl)propan-1-one | null | null | null |
InChI=1S/C17H11BrClF3N2O/c1-8-5-9(20)3-4-10(8)15-16(19)23-24(2)17(15)25-14-7-13(22)12(21)6-11(14)18/h3-7H,1-2H3 | BQNLPLUIRSKNHM-UHFFFAOYSA-N | CN1N=C(Cl)C(=C1OC1=C(Br)C=C(F)C(F)=C1)C1=C(C)C=C(F)C=C1 | C17H11BrClF3N2O | null | null | 5-(2-bromo-4,5-difluorophenoxy)-3-chloro-4-(4-fluoro-2-methylphenyl)-1-methyl-1H-pyrazole | null | null | null |
InChI=1S/C26H27FN4O3S/c1-7-22-25(24(35-6)14-34-22)18-11-16(4)23(12-20(18)27)33-13-19-17(15(2)3)9-8-10-21(19)31-26(32)30(5)28-29-31/h8-12,14H,2,7,13H2,1,3-6H3 | BQNPNOWFAICXPY-UHFFFAOYSA-N | CCC1=C(C(SC)=CO1)C1=C(F)C=C(OCC2=C(C=CC=C2C(C)=C)N2N=NN(C)C2=O)C(C)=C1 | C26H27FN4O3S | null | null | 1-[2-({4-[2-ethyl-4-(methylsulfanyl)furan-3-yl]-5-fluoro-2-methylphenoxy}methyl)-3-(prop-1-en-2-yl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C20H25FN6O3S/c1-13(28)22-10-16-11-26(20(29)30-16)15-3-4-18(17(21)9-15)25-7-5-14(6-8-25)27-19(31)24(2)12-23-27/h3-4,9,12,14,16H,5-8,10-11H2,1-2H3,(H,22,28)/t16-/m0/s1 | BQNWNQAVUAXUGP-INIZCTEOSA-N | CN1C=NN(C2CCN(CC2)C2=C(F)C=C(C=C2)N2C[C@H](CNC(C)=O)OC2=O)C1=S | C20H25FN6O3S | CC(=O)NCC1CN(C(=O)O1)C2=CC(=C(C=C2)N3CCC(CC3)N4C(=S)N(C=N4)C)F | N-[[(5S)-3-[3-fluoro-4-[4-(4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide | N-{[(5S)-3-{3-fluoro-4-[4-(4-methyl-5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-1-yl)piperidin-1-yl]phenyl}-2-oxo-1,3-oxazolidin-5-yl]methyl}acetamide | {"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000284","CHEMONTID:0003901","CHEMONTID:0001100","CHEMONTID:0001031","CHEMONTID:0000196","CHEMONTID:0003922","CHEMONTID:0000099","CHEMONTID:0001162","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0000004","CHEMONTID:000... | {"wo":2,"ep":1,"us":1} | null |
InChI=1S/C5H7N3/c1-6-5-7-3-2-4-8-5/h2-4H,1H3,(H,6,7,8)/i1D3/hD | BQNXHDSGGRTFNX-GUEYOVJQSA-N | [2H]N(C1=NC=CC=N1)C([2H])([2H])[2H] | C5H7N3 | null | null | N-(²H₃)methylpyrimidin-2-(²H)amine | null | null | null |
InChI=1S/C28H22BrN2O2.BrH/c29-23-15-13-22(14-16-23)28(33)27-26(21-10-5-2-6-11-21)30(18-24-12-7-17-31(24)27)19-25(32)20-8-3-1-4-9-20;/h1-18,26-27H,19H2;1H/q+1;/p-1/t26-,27+;/m1./s1 | BQNYBAXDUYWIIV-IKXRZIBVSA-M | [Br-].BrC1=CC=C(C=C1)C(=O)[C@@H]1[C@@H](C2=CC=CC=C2)[N+](CC(=O)C2=CC=CC=C2)=CC2=CC=CN12 | C28H22Br2N2O2 | null | null | (3R,4S)-4-(4-bromobenzoyl)-2-(2-oxo-2-phenylethyl)-3-phenyl-3H,4H-pyrrolo[1,2-a]pyrazin-2-ium bromide | null | null | null |
InChI=1S/C28H27ClN2O5/c1-17-8-11-25(35-2)22(12-17)28(21-13-19(29)9-10-23(21)30-27(28)34)31-15-20(32)14-24(31)26(33)36-16-18-6-4-3-5-7-18/h3-13,20,24,32H,14-16H2,1-2H3,(H,30,34)/t20-,24+,28+/m1/s1 | BQOAGTHDUNLSMI-COVQPCOOSA-N | COC1=C(C=C(C)C=C1)[C@]1(N2C[C@H](O)C[C@H]2C(=O)OCC2=CC=CC=C2)C(=O)NC2=CC=C(Cl)C=C12 | C28H27ClN2O5 | COC1=C(C=C(C)C=C1)C1(N2CC(O)CC2C(=O)OCC2=CC=CC=C2)C(=O)NC2=CC=C(Cl)C=C12 | null | benzyl (2S,4R)-1-[(3S)-5-chloro-3-(2-methoxy-5-methylphenyl)-2-oxo-2,3-dihydro-1H-indol-3-yl]-4-hydroxypyrrolidine-2-carboxylate | null | null | null |
InChI=1S/C56H39N3/c1-56(2)52-46(36-17-5-3-6-18-36)34-49(41-24-15-23-40(32-41)48-29-13-14-30-57-48)58-54(52)55-53(56)47(37-19-7-4-8-20-37)35-50(59-55)42-25-16-26-43(33-42)51-44-27-11-9-21-38(44)31-39-22-10-12-28-45(39)51/h3-35H,1-2H3 | BQOHLSNYWQDPIE-UHFFFAOYSA-N | CC1(C)C2=C(C=C(N=C2C2=NC(=CC(=C12)C1=CC=CC=C1)C1=CC(=CC=C1)C1=C2C=CC=CC2=CC2=C1C=CC=C2)C1=CC(=CC=C1)C1=CC=CC=N1)C1=CC=CC=C1 | C56H39N3 | null | null | 4-[3-(anthracen-9-yl)phenyl]-8,8-dimethyl-6,10-diphenyl-12-[3-(pyridin-2-yl)phenyl]-3,13-diazatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene | null | null | null |
InChI=1S/C11H20O4/c1-3-4-10-7(2)8(13)5-11(15-10)9(14)6-12/h3-4,7-14H,5-6H2,1-2H3/b4-3+/t7-,8+,9-,10-,11-/m1/s1 | BQOIQUQEDHFNFY-XRNUIYAASA-N | [H][C@@]1(C[C@H](O)[C@@H](C)[C@H](O1)\C=C\C)[C@H](O)CO | C11H20O4 | [H]C1(CC(O)C(C)C(O1)C=CC)C(O)CO | (1R)-1-[(2R,4S,5R,6R)-4-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]ethane-1,2-diol | (1R)-1-[(2R,4S,5R,6R)-4-hydroxy-5-methyl-6-[(1E)-prop-1-en-1-yl]oxan-2-yl]ethane-1,2-diol | {"alternativeParents":["CHEMONTID:0001661","CHEMONTID:0004140","CHEMONTID:0001167","CHEMONTID:0000286","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002012","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic heteromonocyclic compounds","substituents":["Oxane","Secondary alcohol","Oxa... | null | null |
InChI=1S/C20H15ClF3NO2/c1-2-19(26)27-9-8-13(14-4-3-5-18(24)20(14)21)16(11-25)15-10-12(22)6-7-17(15)23/h2-7,10,13,16H,1,8-9H2/t13-,16+/m1/s1 | BQOJXUSOXIYRPC-CJNGLKHVSA-N | FC1=CC([C@@H](C#N)[C@H](CCOC(=O)C=C)C2=C(Cl)C(F)=CC=C2)=C(F)C=C1 | C20H15ClF3NO2 | null | null | (3S,4S)-3-(2-chloro-3-fluorophenyl)-4-cyano-4-(2,5-difluorophenyl)butyl prop-2-enoate | null | null | null |
InChI=1S/C20H20O3/c1-19-12-17(21)18-14-5-3-2-4-13(14)6-7-15(18)16(19)8-9-20(19)22-10-11-23-20/h2-7,16H,8-12H2,1H3/t16-,19+/m0/s1 | BQONJHOWNHTSLR-QFBILLFUSA-N | [H][C@@]12CCC3(OCCO3)[C@]1(C)CC(=O)C1=C3C=CC=CC3=CC=C21 | C20H20O3 | null | null | (3aS,11aR)-11a-methyl-2,3,3a,10,11,11a-hexahydrospiro[cyclopenta[a]phenanthrene-1,2'-[1,3]dioxolan]-10-one | null | null | null |
InChI=1S/C15H11Cl2F3N4O5S2/c1-30(26,27)24(31(2,28)29)11-6-10(8(16)5-9(11)17)23-13(25)7-12(15(18,19)20)22-4-3-21-14(22)23/h3-7H,1-2H3 | BQOVSORWYABZKP-UHFFFAOYSA-N | C[S](=O)(=O)N(C1=C(Cl)C=C(Cl)C(=C1)N1C2=NC=CN2C(=CC1=O)C(F)(F)F)[S](C)(=O)=O | C15H11Cl2F3N4O5S2 | null | null | N-{2,4-dichloro-5-[7-oxo-5-(trifluoromethyl)-7H,8H-imidazo[1,2-a]pyrimidin-8-yl]phenyl}-N-methanesulfonylmethanesulfonamide | null | null | null |
InChI=1S/C15H14O/c1-12(2)13-8-10-15(11-9-13)16-14-6-4-3-5-7-14/h3-11H,1H2,2H3/i1D2 | BQOYEQVIXPAASR-DICFDUPASA-N | [2H]C([2H])=C(C)C1=CC=C(OC2=CC=CC=C2)C=C1 | C15H14O | [2H]C([2H])=C(C)C1=CC=C(OC2=CC=CC=C2)C=C1 | null | 1-phenoxy-4-[(1,1-²H₂)prop-1-en-2-yl]benzene | null | null | null |
InChI=1S/C17H19ClO2.Na/c1-2-3-7-17(13-8-10-14(18)11-9-13)20-16-6-4-5-15(19)12-16;/h4-6,8-12,17,19H,2-3,7H2,1H3; | BQOZJIFILNZJIV-UHFFFAOYSA-N | [Na].CCCCC(OC1=CC(O)=CC=C1)C1=CC=C(Cl)C=C1 | C17H19ClNaO2 | null | null | 3-{[1-(4-chlorophenyl)pentyl]oxy}phenol sodium | null | null | null |
InChI=1S/C19H20BrIN4O2S/c1-4-7-12-8-6-9-13(10-12)17(26)24(3)16-18(28(27)5-2)25-11-14(20)15(21)22-19(25)23-16/h6,8-11H,4-5,7H2,1-3H3 | BQPGSAZMQHYEPR-UHFFFAOYSA-N | CCCC1=CC=CC(=C1)C(=O)N(C)C1=C(N2C=C(Br)C(I)=NC2=N1)[S](=O)CC | C19H20BrIN4O2S | null | null | N-[6-bromo-3-(ethanesulfinyl)-7-iodoimidazo[1,2-a]pyrimidin-2-yl]-N-methyl-3-propylbenzamide | null | null | null |
InChI=1S/C15H21N3O7S.Na/c1-4-24-7(2)16-15(23)17-10-12(20)18-11(14(21)22)9(5-25-8(3)19)6-26-13(10)18;/h7,10,13H,4-6H2,1-3H3,(H,21,22)(H2,16,17,23); | BQPGVMGEDVGARV-UHFFFAOYSA-N | [Na].CCOC(C)NC(=O)NC1C2SCC(COC(C)=O)=C(N2C1=O)C(O)=O | C15H21N3NaO7S | null | null | 3-[(acetyloxy)methyl]-7-{[(1-ethoxyethyl)carbamoyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid sodium | null | null | null |
InChI=1S/C10H14O3/c1-9(5-12-9)6-3-4-7(11)10(2)8(6)13-10/h6,8H,3-5H2,1-2H3/t6-,8+,9?,10-/m1/s1 | BQPIRNAYGZRZMZ-ZUMNVLQWSA-N | [H][C@@]12O[C@]1(C)C(=O)CC[C@H]2C1(C)CO1 | C10H14O3 | null | null | (1S,5R,6S)-1-methyl-5-(2-methyloxiran-2-yl)-7-oxabicyclo[4.1.0]heptan-2-one | null | null | null |
InChI=1S/C22H20N4O6S/c1-30-17-3-2-8-23-20(17)33(28,29)25-19-15-12-22(6-7-22)16-5-4-13(26-9-10-31-21(26)27)11-14(16)18(15)32-24-19/h2-5,8,11H,6-7,9-10,12H2,1H3,(H,24,25) | BQPJCFJDWIZJDS-UHFFFAOYSA-N | COC1=C(N=CC=C1)[S](=O)(=O)NC1=NOC2=C1CC1(CC1)C1=CC=C(C=C21)N1CCOC1=O | C22H20N4O6S | COC1=C(N=CC=C1)S(=O)(=O)NC1=NOC2=C1CC1(CC1)C1=CC=C(C=C21)N1CCOC1=O | 3-methoxy-N-[8-(2-oxo-1,3-oxazolidin-3-yl)spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-yl]pyridine-2-sulfonamide | 3-methoxy-N-[8'-(2-oxo-1,3-oxazolidin-3-yl)-4'H-spiro[cyclopropane-1,5'-naphtho[2,1-d][1,2]oxazol]-3'-yl]pyridine-2-sulfonamide | null | null | null |
InChI=1S/C66H102N14O21/c1-34(2)29-46(61(95)73-45(23-26-53(86)87)60(94)79-50(66(100)101)32-38-15-19-40(82)20-16-38)76-62(96)48(31-37-13-17-39(81)18-14-37)78-57(91)42(12-8-10-28-68)71-59(93)44(22-25-52(84)85)72-58(92)43(21-24-51(70)83)74-65(99)55(36(5)6)80-64(98)47(30-35(3)4)77-63(97)49(33-54(88)89)75-56(90)41(69)11-7-9-... | BQPKYDVHONVHFE-PVPGZCQVSA-N | CC(C)C[C@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O | C66H102N14O21 | null | null | (4S)-4-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-4-carbamoyl-2-[(2S)-2-[(2S)-2-[(2S)-3-carboxy-2-[(2S)-2,6-diaminohexanamido]propanamido]-4-methylpentanamido]-3-methylbutanamido]butanamido]-4-carboxybutanamido]hexanamido]-3-(4-hydroxyphenyl)propanamido]-4-methylpentanamido]-4-{[(1S)-1-carboxy-2-(4-hydroxyphenyl)eth... | null | null | null |
InChI=1S/C24H20F5N3O6/c25-15-3-1-11(38-24(27,28)29)7-17(15)30-23(35)37-12-9-32(10-12)18-8-16(26)20(13-5-6-36-21(13)18)14-2-4-19(33)31-22(14)34/h1,3,7-8,12,14H,2,4-6,9-10H2,(H,30,35)(H,31,33,34) | BQPNQYBKNRQQIN-UHFFFAOYSA-N | null | C24H20F5N3O6 | null | [1-[4-(2,6-dioxopiperidin-3-yl)-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]azetidin-3-yl] N-[2-fluoro-5-(trifluoromethoxy)phenyl]carbamate | 1-[4-(2,6-dioxopiperidin-3-yl)-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]azetidin-3-yl N-[2-fluoro-5-(trifluoromethoxy)phenyl]carbamate | null | null | null |
InChI=1S/C47H29B2N5S/c1-4-13-30(14-5-1)33-23-24-40-38(27-33)48-37-20-10-19-35-36-21-11-25-53-26-12-22-42(49(36)53)54(44(35)37)39-28-34(29-41(55-40)43(39)48)47-51-45(31-15-6-2-7-16-31)50-46(52-47)32-17-8-3-9-18-32/h1-29H | BQPSEQDKQQPLOG-UHFFFAOYSA-N | S1C2=CC=C(C=C2B2C3=CC=CC4=C3N(C3=CC=CN5C=CC=C4B35)C3=CC(=CC1=C23)C1=NC(=NC(=N1)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1 | C47H29B2N5S | null | null | 12-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-9-thia-15,20-diaza-2,30-diboraoctacyclo[13.13.1.1²,¹⁰.1¹⁶,²⁰.0³,⁸.0²⁵,²⁹.0¹⁴,³¹.0²⁴,³⁰]hentriaconta-1(28),3,5,7,10(31),11,13,16,18,21,23,25(29),26-tridecaene | null | null | null |
InChI=1S/C24H19ClN4O3/c1-2-14-5-9-17(10-6-14)29-20(16-4-3-11-26-12-16)23(25)28-19(24(29)31)21(30)18-13-27-32-22(18)15-7-8-15/h3-6,9-13,15H,2,7-8H2,1H3 | BQQCRUDOVRCAJX-UHFFFAOYSA-N | CCC1=CC=C(C=C1)N1C(=O)C(=NC(Cl)=C1C1=CN=CC=C1)C(=O)C1=C(ON=C1)C1CC1 | C24H19ClN4O3 | null | null | 5-chloro-3-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-1-(4-ethylphenyl)-6-(pyridin-3-yl)-1,2-dihydropyrazin-2-one | null | null | null |
InChI=1S/C16H14O4S/c1-19-16(18)14(11-7-3-2-4-8-11)20-15(17)12-9-5-6-10-13(12)21/h2-10,14,21H,1H3 | BQQFOTJOIWKVSA-UHFFFAOYSA-N | COC(=O)C(OC(=O)C1=C(S)C=CC=C1)C1=CC=CC=C1 | C16H14O4S | COC(=O)C(OC(=O)C1=C(S)C=CC=C1)C1=CC=CC=C1 | null | methyl 2-phenyl-2-(2-sulfanylbenzoyloxy)acetate | null | null | null |
InChI=1S/C44H23N3O2/c48-43-26-13-3-7-21-34(26)46-36-23-37(45-32-19-5-1-11-24(32)25-12-2-6-20-33(25)45)42-39(38(36)28-15-9-17-30(43)40(28)46)29-16-10-18-31-41(29)47(42)35-22-8-4-14-27(35)44(31)49/h1-23H | BQQHUDFNPCGRBO-UHFFFAOYSA-N | C1=CC=C2C(=C1)C3=CC=CC=C3N2C4=C5C(=C6C7=C8C(=CC=C7)C(=O)C9=CC=CC=C9N8C6=C4)C1=C2N5C3=CC=CC=C3C(=O)C2=CC=C1 | C44H23N3O2 | C1=CC=C2C(=C1)C3=CC=CC=C3N2C4=C5C(=C6C7=C8C(=CC=C7)C(=O)C9=CC=CC=C9N8C6=C4)C1=C2N5C3=CC=CC=C3C(=O)C2=CC=C1 | 18-carbazol-9-yl-16,21-diazanonacyclo[19.11.1.14,8.02,20.03,17.010,15.022,27.029,33.016,34]tetratriaconta-1(33),2,4(34),5,7,10,12,14,17,19,22,24,26,29,31-pentadecaene-9,28-dione | 18-(9H-carbazol-9-yl)-16,21-diazanonacyclo[19.11.1.1⁴,⁸.0²,²⁰.0³,¹⁷.0¹⁰,¹⁵.0²²,²⁷.0²⁹,³³.0¹⁶,³⁴]tetratriaconta-1(32),2(20),3(17),4,6,8(34),10,12,14,18,22,24,26,29(33),30-pentadecaene-9,28-dione | null | null | null |
InChI=1S/C26H21NO5/c1-5-15-10-11-16(14(2)12-15)20-23(28)21-22(24(20)29)26(4)18(13-25(21,3)32-26)17-8-6-7-9-19(17)27(30)31/h1,6-13,21-22,29H,2-4H3 | BQQIMYXWHBXCQQ-UHFFFAOYSA-N | CC1=C(C=CC(=C1)C#C)C1=C(O)C2C(C1=O)C1(C)OC2(C)C(=C1)C1=C(C=CC=C1)[N](=O)=O | C26H21NO5 | CC1=C(C=CC(=C1)C#C)C1=C(O)C2C(C1=O)C1(C)OC2(C)C(=C1)C1=C(C=CC=C1)N(=O)=O | null | 4-(4-ethynyl-2-methylphenyl)-5-hydroxy-1,7-dimethyl-8-(2-nitrophenyl)-10-oxatricyclo[5.2.1.0²,⁶]deca-4,8-dien-3-one | null | null | null |
InChI=1S/C14H18O/c1-3-4-5-14(15)11-10-13-8-6-12(2)7-9-13/h6-11H,3-5H2,1-2H3/b11-10- | BQQJTGWICACDTI-KHPPLWFESA-N | CCCCC(=O)\C=C/C1=CC=C(C)C=C1 | C14H18O | CCCCC(=O)C=CC1=CC=C(C)C=C1 | (Z)-1-(4-methylphenyl)hept-1-en-3-one | (1Z)-1-(4-methylphenyl)hept-1-en-3-one | {"alternativeParents":["CHEMONTID:0000037","CHEMONTID:0001091","CHEMONTID:0001363","CHEMONTID:0000275","CHEMONTID:0000118","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000476","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic compounds","substituen... | null | null |
InChI=1S/C16H15N3O3S/c1-12-7-9-17-16(11-12)23(20,21)19-14(8-10-18-19)13-5-3-4-6-15(13)22-2/h3-11H,1-2H3 | BQQKDQDMRYLPPB-UHFFFAOYSA-N | COC1=C(C=CC=C1)C1=CC=NN1[S](=O)(=O)C1=CC(C)=CC=N1 | C16H15N3O3S | null | null | 2-{[5-(2-methoxyphenyl)-1H-pyrazol-1-yl]sulfonyl}-4-methylpyridine | null | null | null |
InChI=1S/C31H24N6O2/c32-28-25(7-4-18-33-28)29-36-27-17-16-26(21-5-2-1-3-6-21)35-30(27)37(29)23-12-8-20(9-13-23)19-34-31(39)22-10-14-24(38)15-11-22/h1-18,38H,19H2,(H2,32,33)(H,34,39) | BQQLOJBSMBUMOV-UHFFFAOYSA-N | C1=CC=C(C=C1)C2=NC3=C(C=C2)N=C(N3C4=CC=C(C=C4)CNC(=O)C5=CC=C(C=C5)O)C6=C(N=CC=C6)N | C31H24N6O2 | C1=CC=C(C=C1)C2=NC3=C(C=C2)N=C(N3C4=CC=C(C=C4)CNC(=O)C5=CC=C(C=C5)O)C6=C(N=CC=C6)N | N-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-4-hydroxybenzamide | N-({4-[2-(2-aminopyridin-3-yl)-5-phenyl-3H-imidazo[4,5-b]pyridin-3-yl]phenyl}methyl)-4-hydroxybenzamide | null | null | null |
InChI=1S/C34H52N8O11/c1-16(2)13-22(35)33(51)42-12-6-7-25(42)31(49)41-27(19(5)43)32(50)40-24(15-26(36)45)30(48)39-23(14-20-8-10-21(44)11-9-20)29(47)37-17(3)28(46)38-18(4)34(52)53/h8-11,16-19,22-25,27,43-44H,6-7,12-15,35H2,1-5H3,(H2,36,45)(H,37,47)(H,38,46)(H,39,48)(H,40,50)(H,41,49)(H,52,53)/t17-,18-,19+,22-,23-,24-,25-... | BQQNUHCQNJQRTE-LCWBSEDSSA-N | CC(C)C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(O)=O | C34H52N8O11 | null | null | (2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-{[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidin-2-yl]formamido}-3-hydroxybutanamido]-3-carbamoylpropanamido]-3-(4-hydroxyphenyl)propanamido]propanamido]propanoic acid | null | null | null |
InChI=1S/C29H24O11/c1-9-10(2)39-20-5-13-22(16(33)7-18(35)24(13)29(38)26(20)27(9)36)21-12-4-19-25(14(31)3-11(8-30)40-19)28(37)23(12)17(34)6-15(21)32/h4-7,9-11,30,32-35,37-38H,3,8H2,1-2H3 | BQQOKYBZUZUIML-UHFFFAOYSA-N | CC1OC2=CC3=C(C(O)=CC(O)=C3C3=C(O)C=C(O)C4=C3C=C3OC(CO)CC(=O)C3=C4O)C(O)=C2C(=O)C1C | C29H24O11 | null | null | 5,6,8-trihydroxy-2,3-dimethyl-9-[5,6,8-trihydroxy-2-(hydroxymethyl)-4-oxo-2H,3H,4H-naphtho[2,3-b]pyran-9-yl]-2H,3H,4H-naphtho[2,3-b]pyran-4-one | null | null | null |
InChI=1S/2C16H30O2.C12H24O/c2*1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17;1-2-3-4-5-6-7-8-9-10-11-12-13/h7-8H,3-6,9-15H2,1-2H3;5-6H,3-4,7-15H2,1-2H3;4-5,13H,2-3,6-12H2,1H3/b8-7-;;5-4+ | BQQPUNQWWIXGMC-PGNJJVIBSA-N | CCC\C=C\CCCCCCCO.CCCCC\C=C/CCCCCCCOC(C)=O.CCCC=CCCCCCCCCCOC(C)=O | C44H84O5 | null | null | (8E)-dodec-8-en-1-ol; (8Z)-tetradec-8-en-1-yl acetate; tetradec-10-en-1-yl acetate | null | null | null |
InChI=1S/C22H22FN7S/c1-14(28(3)4)12-29-15(2)18(11-27-29)16-8-20(31-22-19(23)6-5-7-25-22)21-17(9-24)10-26-30(21)13-16/h5-8,10-11,13-14H,12H2,1-4H3 | BQQQEVFLXWNMIW-UHFFFAOYSA-N | CC1=C(C=NN1CC(C)N(C)C)C2=CN3C(=C(C=N3)C#N)C(=C2)SC4=C(C=CC=N4)F | C22H22FN7S | CC1=C(C=NN1CC(C)N(C)C)C2=CN3C(=C(C=N3)C#N)C(=C2)SC4=C(C=CC=N4)F | 6-[1-[2-(dimethylamino)propyl]-5-methylpyrazol-4-yl]-4-(3-fluoropyridin-2-yl)sulfanylpyrazolo[1,5-a]pyridine-3-carbonitrile | 6-{1-[2-(dimethylamino)propyl]-5-methyl-1H-pyrazol-4-yl}-4-[(3-fluoropyridin-2-yl)sulfanyl]pyrazolo[1,5-a]pyridine-3-carbonitrile | null | null | null |
InChI=1S/C17H17BrClF8NOS2/c1-2-3-10(9-4-5-12(19)11(8-9)16(22,23)24)15(18,13(28)30)31(29)7-6-14(20,21)17(25,26)27/h4-5,8,10H,2-3,6-7H2,1H3,(H2,28,30) | BQQRHLZPWARTMY-UHFFFAOYSA-N | CCCC(C1=CC(=C(Cl)C=C1)C(F)(F)F)C(Br)(C(N)=S)[S](=O)CCC(F)(F)C(F)(F)F | C17H17BrClF8NOS2 | null | null | 2-bromo-3-[4-chloro-3-(trifluoromethyl)phenyl]-2-(3,3,4,4,4-pentafluorobutanesulfinyl)hexanethioamide | null | null | null |
InChI=1S/C17H16O3/c1-19-15-10-8-14(9-11-15)17(20-2)12-16(18)13-6-4-3-5-7-13/h3-12H,1-2H3 | BQQSLYVDHNDSQH-UHFFFAOYSA-N | COC(=CC(=O)C1=CC=CC=C1)C1=CC=C(OC)C=C1 | C17H16O3 | null | null | 3-methoxy-3-(4-methoxyphenyl)-1-phenylprop-2-en-1-one | null | null | null |
InChI=1S/C26H23ClN6O5S/c27-21-14-19(32-11-1-2-12-39(32,37)38)8-9-22(21)29-26(35)24-15-23(18-6-4-10-31(36)16-18)30-33(24)20-7-3-5-17(13-20)25(28)34/h3-10,13-16H,1-2,11-12H2,(H2,28,34)(H,29,35) | BQQTZORWTCUGTA-UHFFFAOYSA-N | NC(=O)C1=CC=CC(=C1)N1N=C(C=C1C(=O)NC1=C(Cl)C=C(C=C1)N1CCCC[S]1(=O)=O)C1=C[N](=O)=CC=C1 | C26H23ClN6O5S | NC(=O)C1=CC=CC(=C1)N1N=C(C=C1C(=O)NC1=C(Cl)C=C(C=C1)N1CCCCS1(=O)=O)C1=CN(=O)=CC=C1 | null | 1-(3-carbamoylphenyl)-N-[2-chloro-4-(1,1-dioxo-1λ⁶,2-thiazinan-2-yl)phenyl]-3-(1-oxo-1λ⁵-pyridin-3-yl)-1H-pyrazole-5-carboxamide | null | null | null |
InChI=1S/C10H18O2/c1-7-9(2,3)6-8(11)10(4,5)12-7/h7H,6H2,1-5H3 | BQQUVQKFJZYHBK-UHFFFAOYSA-N | CC1OC(C)(C)C(=O)CC1(C)C | C10H18O2 | null | null | 2,2,5,5,6-pentamethyloxan-3-one | null | null | null |
InChI=1S/C29H41N5O2.ClH/c1-23(35)30-27-9-7-24(8-10-27)11-12-32-13-15-33(16-14-32)28-21-26(25-5-3-2-4-6-25)22-29(31-28)34-17-19-36-20-18-34;/h2-6,21-22,24,27H,7-20H2,1H3,(H,30,35);1H/t24-,27-; | BQQVVVSQDDTDBM-QCWFOUSZSA-N | Cl.CC(=O)N[C@H]1CC[C@H](CCN2CCN(CC2)C2=CC(=CC(=N2)N2CCOCC2)C2=CC=CC=C2)CC1 | C29H42ClN5O2 | null | null | N-[(1r,4r)-4-(2-{4-[6-(morpholin-4-yl)-4-phenylpyridin-2-yl]piperazin-1-yl}ethyl)cyclohexyl]acetamide hydrochloride | null | null | null |
InChI=1S/C18H15Cl2NO3/c19-12-3-4-13-14(15(12)20)18(11-1-2-11,16(22)17(23)21-13)7-5-10-6-8-24-9-10/h3-9,11,16,22H,1-2H2,(H,21,23)/b7-5+ | BQQWDSLAEUEIRI-FNORWQNLSA-N | OC1C(=O)NC2=CC=C(Cl)C(Cl)=C2C1(\C=C\C1=COC=C1)C1CC1 | C18H15Cl2NO3 | OC1C(=O)NC2=CC=C(Cl)C(Cl)=C2C1(C=CC1=COC=C1)C1CC1 | null | 5,6-dichloro-4-cyclopropyl-4-[(E)-2-(furan-3-yl)ethenyl]-3-hydroxy-1,2,3,4-tetrahydroquinolin-2-one | null | null | null |
InChI=1S/C26H23ClF3N7O5S/c1-4-31-24(40)19-20(13(3)9-14-11-33-37(21(14)19)25(41)43-12-18(38)42-5-2)34-23(39)16-10-17(26(28,29)30)35-36(16)22-15(27)7-6-8-32-22/h6-11H,4-5,12H2,1-3H3,(H,31,40)(H,34,39) | BQRALBZCMYRSDG-UHFFFAOYSA-N | CCNC(=O)C1=C2N(N=CC2=CC(C)=C1NC(=O)C1=CC(=NN1C1=C(Cl)C=CC=N1)C(F)(F)F)C(=O)SCC(=O)OCC | C26H23ClF3N7O5S | null | null | ethyl 2-{6-[1-(3-chloropyridin-2-yl)-3-(trifluoromethyl)-1H-pyrazole-5-amido]-7-(ethylcarbamoyl)-5-methyl-1H-indazole-1-carbonylsulfanyl}acetate | null | null | null |
InChI=1S/C58H45N/c1-3-13-39(14-4-1)44-32-41-17-7-9-19-49(41)55(35-44)59(56-36-45(40-15-5-2-6-16-40)33-42-18-8-10-20-50(42)56)48-24-25-51-43(34-48)23-26-54-57(51)52-21-11-12-22-53(52)58(54)46-28-37-27-38(30-46)31-47(58)29-37/h1-26,32-38,46-47H,27-31H2 | BQRAOMPMMGLEQN-UHFFFAOYSA-N | C1C2CC3CC1CC(C2)C31C2=CC=CC=C2C2=C3C=CC(=CC3=CC=C12)N(C1=CC(=CC2=C1C=CC=C2)C1=CC=CC=C1)C1=CC(=CC2=C1C=CC=C2)C1=CC=CC=C1 | C58H45N | C1C2CC3CC1CC(C2)C31C2=CC=CC=C2C2=C3C=CC(=CC3=CC=C12)N(C1=CC(=CC2=C1C=CC=C2)C1=CC=CC=C1)C1=CC(=CC2=C1C=CC=C2)C1=CC=CC=C1 | null | N,N-bis(3-phenylnaphthalen-1-yl)spiro[adamantane-2,7'-benzo[c]fluoren]-3'-amine | null | null | null |
InChI=1S/C113H164N30O35/c1-54(2)41-73(99(164)127-69(23-16-38-120-113(117)118)96(161)128-70(32-36-88(154)155)98(163)138-80(52-144)95(160)122-50-86(151)126-58(8)112(177)178)133-100(165)74(42-55(3)4)134-102(167)76(44-62-26-28-65(147)29-27-62)135-97(162)71(33-37-89(156)157)129-106(171)81-24-18-40-143(81)111(176)92(60(10)14... | BQRGERPLNOFOOP-ZFKRSWMSSA-N | CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H](N)CCC(O)=O)[C... | C113H164N30O35 | null | null | (4S)-4-{[(2S)-1-[(2S,3R)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-carboxybutanamido]-3-(1H-imidazol-5-yl)propanamido]-3-(1H-indol-3-yl)propanamido]-3-carbamoylpropanamido]-3-hydroxybutanamido]-3-methylbutanamido]acetamido}propanamido]-3-phenylpropanamido]-4-carbam... | null | null | null |
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