 | | P7K | | Name: | (3~{R})-8-methoxy-3-methyl-3-oxidanyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione | | Formula: | C20 H16 O5 | | SMILES: | COc1cccc2C(=O)c3c(ccc4C[C](C)(O)CC(=O)c34)C(=O)c12 | | InChi: | InChI=1S/C20H16O5/c1-20(24)8-10-6-7-12-17(15(10)13(21)9-20)19(23)11-4-3-5-14(25-2)16(11)18(12)22/h3-7,24H,8-9H2,1-2H3/t20-/m1/s1 | | Definition date: | 2020-04-16 | | Last modified: | 2020-09-11 | | Release date: | 2020-09-16 | | Identifier: | (3~{R})-8-methoxy-3-methyl-3-oxidanyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione |
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 | | P7Q | | Name: | (3~{R})-8-methoxy-3-methyl-3,6-bis(oxidanyl)-2,4-dihydrobenzo[a]anthracene-1,7,12-trione | | Formula: | C20 H16 O6 | | SMILES: | COc1cccc2C(=O)c3c4C(=O)C[C](C)(O)Cc4cc(O)c3C(=O)c12 | | InChi: | InChI=1S/C20H16O6/c1-20(25)7-9-6-11(21)16-17(14(9)12(22)8-20)18(23)10-4-3-5-13(26-2)15(10)19(16)24/h3-6,21,25H,7-8H2,1-2H3/t20-/m1/s1 | | Definition date: | 2020-04-16 | | Last modified: | 2020-09-11 | | Release date: | 2020-09-16 | | Identifier: | (3~{R})-8-methoxy-3-methyl-3,6-bis(oxidanyl)-2,4-dihydrobenzo[a]anthracene-1,7,12-trione |
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 | | 106 | | Name: | 4-[(2Z)-2-(5-bromo-2-oxo-1,2-dihydro-3H-indol-3-ylidene)hydrazinyl]benzene-1-sulfonamide | | Formula: | C14 H11 Br N4 O3 S | | SMILES: | N1C(/C(c2cc(ccc12)Br)=NNc3ccc(cc3)S(=O)(=O)N)=O | | InChi: | InChI=1S/C14H11BrN4O3S/c15-8-1-6-12-11(7-8)13(14(20)17-12)19-18-9-2-4-10(5-3-9)23(16,21)22/h1-7,18H,(H2,16,21,22)(H,17,19,20) | | Definition date: | 2000-10-03 | | Last modified: | 2020-09-09 | | Identifier: | 4-[(2Z)-2-(5-bromo-2-oxo-1,2-dihydro-3H-indol-3-ylidene)hydrazinyl]benzene-1-sulfonamide |
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 | | UK1 | | Name: | 3-{(1S)-1-[5-(2,2-dimethylmorpholin-4-yl)-2-{(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methyl-1H-indazol-5-yl)-2-oxo-2,3-dihydro-1H-imidazol-1-yl]-4-methyl-2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1H-indol-1-yl]butyl}-1,2,4-oxadiazol-5(4H)-one | | Formula: | C47 H49 F2 N11 O5 | | SMILES: | c1(cc(cc(c1F)C)n7c(c2c(CCN(C2C)C(c5cc3c(ccc(c3)N4CCOC(C4)(C)C)n5C(CCC)C6=NOC(N6)=O)=O)n7)N8C=CN(C8=O)c9c(c%10c(cc9)n(C)nc%10)F)C | | InChi: | InChI=1S/C47H49F2N11O5/c1-8-9-37(42-51-45(62)65-53-42)59-34-11-10-30(55-18-19-64-47(5,6)25-55)22-29(34)23-38(59)44(61)56-15-14-33-39(28(56)4)43(60(52-33)31-20-26(2)40(48)27(3)21-31)58-17-16-57(46(58)63)36-13-12-35-32(41(36)49)24-50-54(35)7/h10-13,16-17,20-24,28,37H,8-9,14-15,18-19,25H2,1-7H3,(H,51,53,62)/t28-,37-/m0/s1 | | Definition date: | 2020-05-19 | | Last modified: | 2020-09-04 | | Release date: | 2020-09-09 | | Identifier: | 3-{(1S)-1-[5-(2,2-dimethylmorpholin-4-yl)-2-{(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methyl-1H-indazol-5-yl)-2-oxo-2,3-dihydro-1H-imidazol-1-yl]-4-methyl-2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1H-indol-1-yl]butyl}-1,2,4-oxadiazol-5(4H)-one |
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 | | UK4 | | Name: | 2-[(4-{6-[(4-cyano-2-fluorophenyl)methoxy]pyridin-2-yl}piperidin-1-yl)methyl]-1-{[(2S)-oxetan-2-yl]methyl}-1H-benzimidazole-6-carboxylic acid | | Formula: | C31 H30 F N5 O4 | | SMILES: | C1OC(C1)Cn6c(CN4CCC(c3cccc(OCc2c(cc(cc2)C#N)F)n3)CC4)nc5c6cc(C(O)=O)cc5 | | InChi: | InChI=1S/C31H30FN5O4/c32-25-14-20(16-33)4-5-23(25)19-41-30-3-1-2-26(35-30)21-8-11-36(12-9-21)18-29-34-27-7-6-22(31(38)39)15-28(27)37(29)17-24-10-13-40-24/h1-7,14-15,21,24H,8-13,17-19H2,(H,38,39)/t24-/m0/s1 | | Definition date: | 2020-05-19 | | Last modified: | 2020-09-04 | | Release date: | 2020-09-09 | | Identifier: | 2-[(4-{6-[(4-cyano-2-fluorophenyl)methoxy]pyridin-2-yl}piperidin-1-yl)methyl]-1-{[(2S)-oxetan-2-yl]methyl}-1H-benzimidazole-6-carboxylic acid |
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 | | TZS | | Name: | N-{[1-(6,7-dimethoxy-5,8-dihydroquinazolin-4-yl)piperidin-4-yl]methyl}sulfuric diamide | | Formula: | C16 H25 N5 O4 S | | SMILES: | c21c(ncnc1CC(OC)=C(C2)OC)N3CCC(CC3)CNS(=O)(N)=O | | InChi: | InChI=1S/C16H25N5O4S/c1-24-14-7-12-13(8-15(14)25-2)18-10-19-16(12)21-5-3-11(4-6-21)9-20-26(17,22)23/h10-11,20H,3-9H2,1-2H3,(H2,17,22,23) | | Definition date: | 2020-04-03 | | Last modified: | 2020-09-04 | | Release date: | 2020-09-09 | | Identifier: | N-{[1-(6,7-dimethoxy-5,8-dihydroquinazolin-4-yl)piperidin-4-yl]methyl}sulfuric diamide |
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 | | QTH | | Name: | 1-[(4-phenylphenyl)methyl]-4-pyrrolidin-1-yl-pyridine | | Formula: | C22 H23 N2 | | SMILES: | C1CCN(C1)c2cc[n+](Cc3ccc(cc3)c4ccccc4)cc2 | | InChi: | InChI=1S/C22H23N2/c1-2-6-20(7-3-1)21-10-8-19(9-11-21)18-23-16-12-22(13-17-23)24-14-4-5-15-24/h1-3,6-13,16-17H,4-5,14-15,18H2/q+1 | | Definition date: | 2020-08-06 | | Last modified: | 2020-09-04 | | Release date: | 2020-09-09 | | Identifier: | 1-[(4-phenylphenyl)methyl]-4-pyrrolidin-1-yl-pyridin-1-ium |
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 | | QTK | | Name: | 1-(phenylmethyl)-4-pyrrolidin-1-yl-pyridin-1-ium | | Formula: | C16 H19 N2 | | SMILES: | C1CCN(C1)c2cc[n+](Cc3ccccc3)cc2 | | InChi: | InChI=1S/C16H19N2/c1-2-6-15(7-3-1)14-17-12-8-16(9-13-17)18-10-4-5-11-18/h1-3,6-9,12-13H,4-5,10-11,14H2/q+1 | | Definition date: | 2020-08-07 | | Last modified: | 2020-09-04 | | Release date: | 2020-09-09 | | Identifier: | 1-(phenylmethyl)-4-pyrrolidin-1-yl-pyridin-1-ium |
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 | | U23 | | Name: | URIDINE-5'-MONOPHOSPHATE-2',3'-CYCLIC PHOSPHATE | | Formula: | C9 H12 N2 O11 P2 | | SMILES: | N1(C(=O)NC(=O)C=C1)C3C2C(OP(O2)(=O)O)C(O3)COP(=O)(O)O | | InChi: | InChI=1S/C9H12N2O11P2/c12-5-1-2-11(9(13)10-5)8-7-6(21-24(17,18)22-7)4(20-8)3-19-23(14,15)16/h1-2,4,6-8H,3H2,(H,17,18)(H,10,12,13)(H2,14,15,16)/t4-,6-,7-,8-/m1/s1 | | Definition date: | 2020-07-31 | | Last modified: | 2020-09-04 | | Release date: | 2020-09-09 | | Identifier: | [(2S,3aR,4R,6R,6aR)-6-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-2-hydroxy-2-oxotetrahydro-2H-2lambda~5~-furo[3,4-d][1,3,2]dioxaphosphol-4-yl]methyl dihydrogen phosphate |
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 | | FWX | | Name: | 2-(ethylamino)-6-[3-(4-propan-2-ylphenyl)propanoyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-4-carboxamide | | Formula: | C22 H29 N5 O2 | | SMILES: | CCNc1nc2CCN(Cc2c(n1)C(N)=O)C(=O)CCc3ccc(cc3)C(C)C | | InChi: | InChI=1S/C22H29N5O2/c1-4-24-22-25-18-11-12-27(13-17(18)20(26-22)21(23)29)19(28)10-7-15-5-8-16(9-6-15)14(2)3/h5-6,8-9,14H,4,7,10-13H2,1-3H3,(H2,23,29)(H,24,25,26) | | Definition date: | 2020-06-29 | | Last modified: | 2020-09-04 | | Release date: | 2020-09-09 | | Identifier: | 2-(ethylamino)-6-[3-(4-propan-2-ylphenyl)propanoyl]-7,8-dihydro-5~{H}-pyrido[4,3-d]pyrimidine-4-carboxamide |
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 | | 9RX | | Name: | 2-[3-[2-(1H-benzimidazol-2-ylamino)-2-oxidanylidene-ethyl]sulfanyl-1H-1,2,4-triazol-5-yl]benzoic acid | | Formula: | C18 H14 N6 O3 S | | SMILES: | OC(=O)c1ccccc1c2[nH]nc(SCC(=O)Nc3[nH]c4ccccc4n3)n2 | | InChi: | InChI=1S/C18H14N6O3S/c25-14(21-17-19-12-7-3-4-8-13(12)20-17)9-28-18-22-15(23-24-18)10-5-1-2-6-11(10)16(26)27/h1-8H,9H2,(H,26,27)(H,22,23,24)(H2,19,20,21,25) | | Definition date: | 2018-07-05 | | Last modified: | 2020-09-04 | | Release date: | 2020-09-09 | | Identifier: | 2-[3-[2-(1~{H}-benzimidazol-2-ylamino)-2-oxidanylidene-ethyl]sulfanyl-1~{H}-1,2,4-triazol-5-yl]benzoic acid |
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 | | GZ6 | | Name: | Guanidinium | | Formula: | C H6 N3 | | SMILES: | C(N)(N)=[NH2+] | | InChi: | InChI=1S/CH5N3/c2-1(3)4/h(H5,2,3,4)/p+1 | | Definition date: | 2020-07-29 | | Last modified: | 2020-09-04 | | Release date: | 2020-09-09 | | Identifier: | diaminomethaniminium |
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 | | LJT | | Name: | 2-[4-[3-(8-chloranyl-2,3-dimethoxy-phenothiazin-10-yl)propyl]piperazin-1-yl]ethanol | | Formula: | C23 H30 Cl N3 O3 S | | SMILES: | COc1cc2Sc3ccc(Cl)cc3N(CCCN4CCN(CCO)CC4)c2cc1OC | | InChi: | InChI=1S/C23H30ClN3O3S/c1-29-20-15-19-23(16-21(20)30-2)31-22-5-4-17(24)14-18(22)27(19)7-3-6-25-8-10-26(11-9-25)12-13-28/h4-5,14-16,28H,3,6-13H2,1-2H3 | | Definition date: | 2019-08-20 | | Last modified: | 2020-09-04 | | Release date: | 2020-09-09 | | Identifier: | 2-[4-[3-(8-chloranyl-2,3-dimethoxy-phenothiazin-10-yl)propyl]piperazin-1-yl]ethanol |
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 | | LK8 | | Name: | (2~{S})-1-[2,4-bis(chloranyl)-3-[[2-methyl-4-(trifluoromethyl)quinolin-8-yl]oxymethyl]phenyl]carbonyl-~{N}-methyl-pyrrolidine-2-carboxamide | | Formula: | C25 H22 Cl2 F3 N3 O3 | | SMILES: | CNC(=O)[CH]1CCCN1C(=O)c2ccc(Cl)c(COc3cccc4c(cc(C)nc34)C(F)(F)F)c2Cl | | InChi: | InChI=1S/C25H22Cl2F3N3O3/c1-13-11-17(25(28,29)30)14-5-3-7-20(22(14)32-13)36-12-16-18(26)9-8-15(21(16)27)24(35)33-10-4-6-19(33)23(34)31-2/h3,5,7-9,11,19H,4,6,10,12H2,1-2H3,(H,31,34)/t19-/m0/s1 | | Definition date: | 2019-08-21 | | Last modified: | 2020-09-04 | | Release date: | 2020-09-09 | | Identifier: | (2~{S})-1-[2,4-bis(chloranyl)-3-[[2-methyl-4-(trifluoromethyl)quinolin-8-yl]oxymethyl]phenyl]carbonyl-~{N}-methyl-pyrrolidine-2-carboxamide |
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 | | LQ2 | | Name: | 4-aminocarbonylbenzoic acid | | Formula: | C8 H7 N O3 | | SMILES: | NC(=O)c1ccc(cc1)C(O)=O | | InChi: | InChI=1S/C8H7NO3/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H2,9,10)(H,11,12) | | Definition date: | 2019-08-30 | | Last modified: | 2020-09-04 | | Release date: | 2020-09-09 | | Identifier: | 4-aminocarbonylbenzoic acid |
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 | | LYE | | Name: | bromophenol blue | | Formula: | C19 H10 Br4 O5 S | | SMILES: | Oc1c(Br)cc(cc1Br)C(=C2C=C(Br)C(=O)C(=C2)Br)c3ccccc3[S](O)(=O)=O | | InChi: | InChI=1S/C19H10Br4O5S/c20-12-5-9(6-13(21)18(12)24)17(10-7-14(22)19(25)15(23)8-10)11-3-1-2-4-16(11)29(26,27)28/h1-8,24H,(H,26,27,28) | | Definition date: | 2019-09-27 | | Last modified: | 2020-09-04 | | Release date: | 2020-09-09 | | Identifier: | 2-[[3,5-bis(bromanyl)-4-oxidanylidene-cyclohexa-2,5-dien-1-ylidene]-[3,5-bis(bromanyl)-4-oxidanyl-phenyl]methyl]benzenesulfonic acid |
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 | | NKV | | Name: | N-(2-methylpropanoyl)adenosine | | Formula: | C14 H19 N5 O5 | | SMILES: | C3(C(C(n2c1c(c(NC(C(C)C)=O)ncn1)nc2)OC3CO)O)O | | InChi: | InChI=1S/C14H19N5O5/c1-6(2)13(23)18-11-8-12(16-4-15-11)19(5-17-8)14-10(22)9(21)7(3-20)24-14/h4-7,9-10,14,20-22H,3H2,1-2H3,(H,15,16,18,23)/t7-,9-,10-,14-/m1/s1 | | Definition date: | 2019-05-17 | | Last modified: | 2020-09-04 | | Release date: | 2020-09-09 | | Identifier: | N-(2-methylpropanoyl)adenosine |
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 | | F00 | | Name: | (2S,3R,4S,5R,6R)-6-(hydroxymethyl)-4-undec-10-enoxy-oxane-2,3,5-triol | | Formula: | C17 H32 O6 | | SMILES: | OC[CH]1O[CH](O)[CH](O)[CH](OCCCCCCCCCC=C)[CH]1O | | InChi: | InChI=1S/C17H32O6/c1-2-3-4-5-6-7-8-9-10-11-22-16-14(19)13(12-18)23-17(21)15(16)20/h2,13-21H,1,3-12H2/t13-,14-,15-,16+,17+/m1/s1 | | Definition date: | 2020-02-28 | | Last modified: | 2020-09-04 | | Release date: | 2020-09-09 | | Identifier: | (2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-4-undec-10-enoxy-oxane-2,3,5-triol |
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 | | OOH | | Name: | 3,5,6,8-tetrakis(oxidanyl)-2-pentanoyl-naphthalene-1,4-dione | | Formula: | C15 H14 O7 | | SMILES: | CCCCC(=O)C1=C(O)C(=O)c2c(O)c(O)cc(O)c2C1=O | | InChi: | InChI=1S/C15H14O7/c1-2-3-4-6(16)10-13(20)9-7(17)5-8(18)12(19)11(9)15(22)14(10)21/h5,17-19,21H,2-4H2,1H3 | | Definition date: | 2020-03-25 | | Last modified: | 2020-09-04 | | Release date: | 2020-09-09 | | Identifier: | 3,5,6,8-tetrakis(oxidanyl)-2-pentanoyl-naphthalene-1,4-dione |
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 | | OSW | | Name: | Metala-Carborane di-propyl-sulfonamide | | Formula: | C10 H16 B18 Co N2 O4 S2 | | SMILES: | N[S](=O)(=O)CCC[C++]123[C+]45[B]678[B]149[B]6%10%11[B]7%12%13[B]58%14[B]%12%15%16[B]%10%13%17[B]29%11[B]3%15%17[Co]%14%16%18%19[B]%20%21%22[C+]%23%24[B]%20%25%26[B]%23%27%28[B]%25%29%30[B]%21%26%31[B]%29%32%33[B]%27%30%34[B]%18%32([B]%19%22%31%33)[C++]%24%28%34CCC[S](N)(=O)=O | | InChi: | InChI=1S/2C5H8B9NO2S.Co/c2*15-18(16,17)3-1-2-5-4-6-8-7(5)11(5)9(4,5)10(4,6)12(6,8)13(7,8,11)14(9,10,11)12 | | Definition date: | 2020-04-02 | | Last modified: | 2020-09-04 | | Release date: | 2020-09-09 |
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 | | OWK | | Name: | Metala-Carborane di-ethyl-sulfonamide | | Formula: | C8 H15 B18 Co N2 O4 S2 | | SMILES: | C[C++]1(CC[S](N)(=O)=O)[B]23B4B5B6[B]247[B-]38[B]679B%10[B]189[Co]5%10%11%12B%13[C++]%14(C[B]%11%15%16B%17B%18[B][B-]%14%18B%19[B]%15%17[B]%12%13%16%19)CC[S](N)(=O)=O | | InChi: | InChI=1S/2C4H8B9NO2S.Co/c1-4(2-3-17(14,15)16)9-6-12(9)8-5-7-10(4)11(9,12)13(7,8,10)12 | | Definition date: | 2020-04-06 | | Last modified: | 2020-09-04 | | Release date: | 2020-09-09 |
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 | | OY5 | | Name: | CA IX mimic | | Formula: | C8 H12 B18 Co N2 O4 S2 | | SMILES: | N[S](=O)(=O)CC[C++]123[C+]45[B]678[B]149[B]6%10%11[B]7%12%13[B]58%14[B]%12%15%16[B]%10%13%17[B]29%11[B]3%15%17[Co]%14%16%18%19[B]%20%21%22[C+]%23%24[B]%20%25%26[B]%23%27%28[B]%25%29%30[B]%21%26%31[B]%29%32%33[B]%27%30%34[B]%18%32([B]%19%22%31%33)[C++]%24%28%34CC[S](N)(=O)=O | | InChi: | InChI=1S/2C4H6B9NO2S.Co/c2*14-17(15,16)2-1-4-3-5-7-6(4)10(4)8(3,4)9(3,5)11(5,7)12(6,7,10)13(8,9,10)11 | | Definition date: | 2020-04-07 | | Last modified: | 2020-09-04 | | Release date: | 2020-09-09 |
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 | | OY8 | | Name: | Metala-Carborane di-ethyl-sulfonamide | | Formula: | C8 H12 B18 Co N2 O4 S2 | | SMILES: | N[S](=O)(=O)CC[C++]123[C+]45[B]678[B]149[B]6%10%11[B]7%12%13[B]58%14[B]%12%15%16[B]%10%13%17[B]29%11[B]3%15%17[Co]%14%16%18%19[B]%20%21%22[C+]%23%24[B]%20%25%26[B]%23%27%28[B]%25%29%30[B]%21%26%31[B]%29%32%33[B]%27%30%34[B]%18%32([B]%19%22%31%33)[C++]%24%28%34CC[S](N)(=O)=O | | InChi: | InChI=1S/2C4H6B9NO2S.Co/c2*14-17(15,16)2-1-4-3-5-7-6(4)10(4)8(3,4)9(3,5)11(5,7)12(6,7,10)13(8,9,10)11 | | Definition date: | 2020-04-07 | | Last modified: | 2020-09-04 | | Release date: | 2020-09-09 |
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 | | S49 | | Name: | (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-3-phenyl-2-[(phenylmethyl)sulfonylamino]propanoyl]pyrrolidine-2-carboxamide | | Formula: | C29 H33 N5 O4 S | | SMILES: | C(S(=O)(=O)NC(Cc1ccccc1)C(N3C(C(=O)NCc2ccc(/C(N)=N)cc2)CCC3)=O)c4ccccc4 | | InChi: | InChI=1S/C29H33N5O4S/c30-27(31)24-15-13-22(14-16-24)19-32-28(35)26-12-7-17-34(26)29(36)25(18-21-8-3-1-4-9-21)33-39(37,38)20-23-10-5-2-6-11-23/h1-6,8-11,13-16,25-26,33H,7,12,17-20H2,(H3,30,31)(H,32,35)/t25-,26+/m1/s1 | | Definition date: | 2015-03-23 | | Last modified: | 2020-09-03 | | Release date: | 2015-07-15 | | Identifier: | N-(benzylsulfonyl)-D-phenylalanyl-N-(4-carbamimidoylbenzyl)-L-prolinamide |
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 | | RTL | | Name: | RETINOL | | Formula: | C20 H30 O | | SMILES: | C1(CCCC(=C1C=CC(=CC=CC(=CCO)C)C)C)(C)C | | InChi: | InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6+,12-11+,16-8+,17-13+ | | Definition date: | 1999-07-08 | | Last modified: | 2020-09-03 | | Identifier: | retinol |
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