 | | 5J6 | | Name: | methyl 4-(2-bromo-4-fluorophenyl)-6-(morpholin-4-ylmethyl)-2-(1,3-thiazol-2-yl)pyrimidine-5-carboxylate | | Formula: | C20 H18 Br F N4 O3 S | | SMILES: | Fc1cc(Br)c(cc1)c3nc(c2sccn2)nc(c3C(OC)=O)CN4CCOCC4 | | InChi: | InChI=1S/C20H18BrFN4O3S/c1-28-20(27)16-15(11-26-5-7-29-8-6-26)24-18(19-23-4-9-30-19)25-17(16)13-3-2-12(22)10-14(13)21/h2-4,9-10H,5-8,11H2,1H3 | | Synonyms: | NVR10-001E2 | | Definition date: | 2015-09-29 | | Last modified: | 2020-06-17 | | Release date: | 2015-12-09 | | Identifier: | methyl 4-(2-bromo-4-fluorophenyl)-6-(morpholin-4-ylmethyl)-2-(1,3-thiazol-2-yl)pyrimidine-5-carboxylate |
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 | | 5JK | | Name: | 7alpha-hydroxycholesterol | | Formula: | C27 H46 O2 | | SMILES: | CC34CCC2C1(CCC(O)CC1=CC(C2C3CCC4C(C)CCCC(C)C)O)C | | InChi: | InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-25,28-29H,6-15H2,1-5H3/t18-,20+,21-,22+,23+,24-,25+,26+,27-/m1/s1 | | Synonyms: | (3beta,7alpha,9beta,14beta)-cholest-5-ene-3,7-diol | | Definition date: | 2015-10-02 | | Last modified: | 2020-06-17 | | Release date: | 2016-04-13 | | Identifier: | (3beta,7alpha,9beta,14beta)-cholest-5-ene-3,7-diol |
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 | | 5JO | | Name: | 2'-O-prop-2-yn-1-yladenosine 5'-(dihydrogen phosphate) | | Formula: | C13 H16 N5 O7 P | | SMILES: | O(CC1C(O)C(OCC#C)C(O1)n2c3c(nc2)c(N)ncn3)P(O)(O)=O | | InChi: | InChI=1S/C13H16N5O7P/c1-2-3-23-10-9(19)7(4-24-26(20,21)22)25-13(10)18-6-17-8-11(14)15-5-16-12(8)18/h1,5-7,9-10,13,19H,3-4H2,(H2,14,15,16)(H2,20,21,22)/t7-,9-,10-,13-/m1/s1 | | Synonyms: | 2'-Propargyl-Adenosine | | Definition date: | 2015-10-02 | | Last modified: | 2020-06-17 | | Release date: | 2015-12-02 | | Identifier: | 2'-O-prop-2-yn-1-yladenosine 5'-(dihydrogen phosphate) |
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 | | 5KY | | Name: | 2-({[2-amino-4-(trifluoromethyl)phenyl]carbamoyl}amino)-4-methylbenzoic acid | | Formula: | C16 H14 F3 N3 O3 | | SMILES: | c1(c(cc(cc1)C)NC(=O)Nc2ccc(C(F)(F)F)cc2N)C(O)=O | | InChi: | InChI=1S/C16H14F3N3O3/c1-8-2-4-10(14(23)24)13(6-8)22-15(25)21-12-5-3-9(7-11(12)20)16(17,18)19/h2-7H,20H2,1H3,(H,23,24)(H2,21,22,25) | | Synonyms: | BF174 | | Definition date: | 2015-10-15 | | Last modified: | 2020-06-17 | | Release date: | 2016-10-26 | | Identifier: | 2-({[2-amino-4-(trifluoromethyl)phenyl]carbamoyl}amino)-4-methylbenzoic acid |
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 | | 5L8 | | Name: | (2~{R})-2-(1-chloranylcyclopropyl)-1-(2-chlorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol | | Formula: | C14 H15 Cl2 N3 O | | SMILES: | O[C](Cn1cncn1)(Cc2ccccc2Cl)C3(Cl)CC3 | | InChi: | InChI=1S/C14H15Cl2N3O/c15-12-4-2-1-3-11(12)7-14(20,13(16)5-6-13)8-19-10-17-9-18-19/h1-4,9-10,20H,5-8H2/t14-/m1/s1 | | Synonyms: | R-desthio-prothioconazole | | Definition date: | 2015-10-19 | | Last modified: | 2020-06-17 | | Release date: | 2016-02-10 | | Identifier: | (2~{R})-2-(1-chloranylcyclopropyl)-1-(2-chlorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol |
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 | | 5LN | | Name: | chloranyl-bis(hydroxymethyl)-bis(oxidanyl)ruthenium | | Formula: | C2 H8 Cl O4 Ru | | SMILES: | OC[Ru](O)(O)(Cl)CO | | InChi: | InChI=1S/2CH3O.ClH.2H2O.Ru/c2*1-2 | | Synonyms: | Ru(CO)2Cl(OH2)2 | | Definition date: | 2015-10-20 | | Last modified: | 2020-06-17 | | Release date: | 2016-10-26 | | Identifier: | chloranyl-bis(hydroxymethyl)-bis(oxidanyl)ruthenium |
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 | | 5LU | | Name: | Prochloraz | | Formula: | C15 H16 Cl3 N3 O2 | | SMILES: | CCCN(CCOc1c(Cl)cc(Cl)cc1Cl)C(=O)n2ccnc2 | | InChi: | InChI=1S/C15H16Cl3N3O2/c1-2-4-20(15(22)21-5-3-19-10-21)6-7-23-14-12(17)8-11(16)9-13(14)18/h3,5,8-10H,2,4,6-7H2,1H3 | | Synonyms: | ~{N}-propyl-~{N}-[2-[2,4,6-tris(chloranyl)phenoxy]ethyl]imidazole-1-carboxamide | | Definition date: | 2015-10-21 | | Last modified: | 2020-06-17 | | Release date: | 2016-02-10 | | Identifier: | ~{N}-propyl-~{N}-[2-[2,4,6-tris(chloranyl)phenoxy]ethyl]imidazole-1-carboxamide |
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 | | 5LW | | Name: | 1-[[(2~{S},4~{S})-2-[2-chloranyl-4-(4-chloranylphenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole | | Formula: | C19 H17 Cl2 N3 O3 | | SMILES: | C[CH]1CO[C](Cn2cncn2)(O1)c3ccc(Oc4ccc(Cl)cc4)cc3Cl | | InChi: | InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3/t13-,19+/m0/s1 | | Synonyms: | Difenoconazole | | Definition date: | 2015-10-21 | | Last modified: | 2020-06-17 | | Release date: | 2016-02-10 | | Identifier: | 1-[[(2~{S},4~{S})-2-[2-chloranyl-4-(4-chloranylphenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole |
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 | | 5LX | | Name: | 1-[[(2~{R},4~{S})-2-[2-chloranyl-4-(4-chloranylphenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole | | Formula: | C19 H17 Cl2 N3 O3 | | SMILES: | C[CH]1CO[C](Cn2cncn2)(O1)c3ccc(Oc4ccc(Cl)cc4)cc3Cl | | InChi: | InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3/t13-,19-/m0/s1 | | Synonyms: | Difenoconazole | | Definition date: | 2015-10-21 | | Last modified: | 2020-06-17 | | Release date: | 2016-02-10 | | Identifier: | 1-[[(2~{R},4~{S})-2-[2-chloranyl-4-(4-chloranylphenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole |
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 | | 5MD | | Name: | 2'-deoxy-1-methyl-pseudouridine | | Formula: | C10 H14 N2 O5 | | SMILES: | O=C1N(C=C(C(=O)N1)C2OC(CO)C(O)C2)C | | InChi: | InChI=1S/C10H14N2O5/c1-12-3-5(9(15)11-10(12)16)7-2-6(14)8(4-13)17-7/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1 | | Synonyms: | 5-METHYL-2'-DEOXYPSEUDOURIDINE | | Definition date: | 2000-07-26 | | Last modified: | 2020-06-17 | | Identifier: | (1R)-1,4-anhydro-2-deoxy-1-(1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-D-erythro-pentitol |
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 | | 5N7 | | Name: | (13S,16R)-N-(4-carbamimidoylbenzyl)-16-((N-cyclohexylsulfamoyl)amino)-3,9,15-trioxo-2,10,14-triaza-6(1,4)-piperazina-1,
11(1,4)-dibenzenacycloheptadecaphane-13-carboxamide | | Formula: | C42 H56 N10 O6 S | | SMILES: | NC(=N)c1ccc(CNC(=O)[CH]2Cc3ccc(NC(=O)CCN4CCN(CC4)CCC(=O)Nc5ccc(C[CH](N[S](=O)(=O)NC6CCCCC6)C(=O)N2)cc5)cc3)cc1 | | InChi: | InChI=1S/C42H56N10O6S/c43-40(44)32-12-6-31(7-13-32)28-45-41(55)36-26-29-8-14-33(15-9-29)46-38(53)18-20-51-22-24-52(25-23-51)21-19-39(54)47-34-16-10-30(11-17-34)27-37(42(56)48-36)50-59(57,58)49-35-4-2-1-3-5-35/h6-17,35-37,49-50H,1-5,18-28H2,(H3,43,44)(H,45,55)(H,46,53)(H,47,54)(H,48,56)/t36-,37+/m0/s1 | | Synonyms: | MI-133 | | Definition date: | 2015-10-27 | | Last modified: | 2020-06-17 | | Release date: | 2016-07-13 |
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 | | 5NK | | Name: | 2-[[2-[[1-(2-azanylethyl)piperidin-4-yl]amino]-4-methyl-benzimidazol-1-yl]methyl]-6-methyl-pyridin-3-ol | | Formula: | C22 H30 N6 O | | SMILES: | Cc1ccc(O)c(Cn2c(NC3CCN(CCN)CC3)nc4c(C)cccc24)n1 | | InChi: | InChI=1S/C22H30N6O/c1-15-4-3-5-19-21(15)26-22(25-17-8-11-27(12-9-17)13-10-23)28(19)14-18-20(29)7-6-16(2)24-18/h3-7,17,29H,8-14,23H2,1-2H3,(H,25,26) | | Synonyms: | JNJ-2408068 | | Definition date: | 2015-10-27 | | Last modified: | 2020-06-17 | | Release date: | 2015-12-09 | | Identifier: | 2-[[2-[[1-(2-azanylethyl)piperidin-4-yl]amino]-4-methyl-benzimidazol-1-yl]methyl]-6-methyl-pyridin-3-ol |
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 | | 62W | | Name: | L-glucitol | | Formula: | C6 H14 O6 | | SMILES: | OCC(O)C(O)C(O)C(CO)O | | InChi: | InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m0/s1 | | Synonyms: | L-sorbitol | | Definition date: | 2016-01-18 | | Last modified: | 2020-06-17 | | Release date: | 2016-02-03 | | Identifier: | L-glucitol |
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 | | 63L | | Name: | 5-amino-3-(methylsulfanyl)-1H-pyrazole-1,4-dicarboxamide | | Formula: | C6 H9 N5 O2 S | | SMILES: | c1(c(n(C(N)=O)nc1SC)N)C(=O)N | | InChi: | InChI=1S/C6H9N5O2S/c1-14-5-2(4(8)12)3(7)11(10-5)6(9)13/h7H2,1H3,(H2,8,12)(H2,9,13) | | Synonyms: | 5-Amino-3-methylsulfanyl-pyrazole-1,4-dicarboxylicacid diamide | | Definition date: | 2016-01-20 | | Last modified: | 2020-06-17 | | Release date: | 2016-06-08 | | Identifier: | 5-amino-3-(methylsulfanyl)-1H-pyrazole-1,4-dicarboxamide |
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 | | 643 | | Name: | 6-(4-{[3-(3,5-dichloropyridin-4-yl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}-2-methylphenyl)-1-methyl-1H-indole-3-carbox
ylic acid | | Formula: | C29 H25 Cl2 N3 O4 | | SMILES: | O=C(O)c2c1ccc(cc1n(c2)C)c5c(cc(OCc4c(onc4c3c(Cl)cncc3Cl)C(C)C)cc5)C | | InChi: | InChI=1S/C29H25Cl2N3O4/c1-15(2)28-22(27(33-38-28)26-23(30)11-32-12-24(26)31)14-37-18-6-8-19(16(3)9-18)17-5-7-20-21(29(35)36)13-34(4)25(20)10-17/h5-13,15H,14H2,1-4H3,(H,35,36) | | Synonyms: | 6-{4-[3-(3,5-Dichloro-pyridin-4-yl)-5-isopropyl-isoxazol-4-ylmethoxy]-2-methyl-phenyl}-1-methyl-1H-indole-3-carboxylic
acid | | Definition date: | 2009-01-23 | | Last modified: | 2020-06-17 | | Identifier: | 6-(4-{[3-(3,5-dichloropyridin-4-yl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}-2-methylphenyl)-1-methyl-1H-indole-3-carboxylic acid |
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 | | 653 | | Name: | 5-(2-AMINOETHYL)-3-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-1,1'-BIPHENYL-2-OLATE | | Formula: | C22 H22 N5 O | | SMILES: | [O-]c4c(c1ccccc1)cc(cc4c3nc2cc(ccc2n3)C(=[NH2+])N)CC[NH3+] | | InChi: | InChI=1S/C22H21N5O/c23-9-8-13-10-16(14-4-2-1-3-5-14)20(28)17(11-13)22-26-18-7-6-15(21(24)25)12-19(18)27-22/h1-7,10-12,28H,8-9,23H2,(H3,24,25)(H,26,27)/p+1 | | Synonyms: | CRA_23653 | | Definition date: | 2003-03-14 | | Last modified: | 2020-06-17 | | Identifier: | 3-{5-[amino(iminio)methyl]-1H-benzimidazol-2-yl}-5-(2-ammonioethyl)biphenyl-2-olate |
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 | | 657 | | Name: | 6-(trifluoromethoxy)-1,3-benzothiazol-2-amine | | Formula: | C8 H5 F3 N2 O S | | SMILES: | c12cc(OC(F)(F)F)ccc1nc(N)s2 | | InChi: | InChI=1S/C8H5F3N2OS/c9-8(10,11)14-4-1-2-5-6(3-4)15-7(12)13-5/h1-3H,(H2,12,13) | | Synonyms: | Riluzole | | Definition date: | 2016-01-26 | | Last modified: | 2020-06-17 | | Release date: | 2018-03-07 | | Identifier: | 6-(trifluoromethoxy)-1,3-benzothiazol-2-amine |
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 | | 65A | | Name: | 4-(2-methoxyphenyl)-3,7,7-trimethyl-1,6,7,8-tetrahydro-5H-pyrazolo[3,4-b]quinolin-5-one | | Formula: | C20 H21 N3 O2 | | SMILES: | c3(C)c2c(c1ccccc1OC)c4C(=O)CC(C)(Cc4nc2nn3)C | | InChi: | InChI=1S/C20H21N3O2/c1-11-16-17(12-7-5-6-8-15(12)25-4)18-13(21-19(16)23-22-11)9-20(2,3)10-14(18)24/h5-8H,9-10H2,1-4H3,(H,21,22,23) | | Synonyms: | BRD3937 | | Definition date: | 2016-01-26 | | Last modified: | 2020-06-17 | | Release date: | 2016-05-25 | | Identifier: | 4-(2-methoxyphenyl)-3,7,7-trimethyl-1,6,7,8-tetrahydro-5H-pyrazolo[3,4-b]quinolin-5-one |
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 | | 66R | | Name: | trans-Ned 19 | | Formula: | C30 H31 F N4 O3 | | SMILES: | c1cccc(c1N2CCN(CC2)Cc3c(OC)ccc(c3)C5c4nc6c(c4CC(N5)C(O)=O)cccc6)F | | InChi: | InChI=1S/C30H31FN4O3/c1-38-27-11-10-19(16-20(27)18-34-12-14-35(15-13-34)26-9-5-3-7-23(26)31)28-29-22(17-25(33-28)30(36)37)21-6-2-4-8-24(21)32-29/h2-11,16,25,28,32-33H,12-15,17-18H2,1H3,(H,36,37)/t25-,28+/m0/s1 | | Synonyms: | (1R,3S)-1-(3-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxy
lic acid | | Definition date: | 2016-02-05 | | Last modified: | 2020-06-17 | | Release date: | 2016-03-09 | | Identifier: | (1R,3S)-1-(3-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylic acid |
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 | | 678 | | Name: | (3-{5-[AMINO(IMINIO)METHYL]-1H-INDOL-2-YL}-5-BROMO-4-OXIDOPHENYL)ACETATE | | Formula: | C17 H13 Br N3 O3 | | SMILES: | [O-]C(=O)Cc3cc(c2cc1cc(ccc1n2)C(=[NH2+])N)c([O-])c(Br)c3 | | InChi: | InChI=1S/C17H14BrN3O3/c18-12-4-8(5-15(22)23)3-11(16(12)24)14-7-10-6-9(17(19)20)1-2-13(10)21-14/h1-4,6-7,21,24H,5H2,(H3,19,20)(H,22,23)/p-1 | | Synonyms: | CRA_9678 | | Definition date: | 2003-03-14 | | Last modified: | 2020-06-17 | | Identifier: | (3-{5-[amino(iminio)methyl]-1H-indol-2-yl}-5-bromo-4-oxidophenyl)acetate |
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 | | 684 | | Name: | 4-({5-[(2,4-diaminopteridin-6-yl)methyl]-5H-dibenzo[b,f]azepin-2-yl}oxy)butanoic acid | | Formula: | C25 H23 N7 O3 | | SMILES: | O=C(O)CCCOc3cc2C=Cc1c(cccc1)N(c2cc3)Cc4nc5c(nc4)nc(nc5N)N | | InChi: | InChI=1S/C25H23N7O3/c26-23-22-24(31-25(27)30-23)28-13-17(29-22)14-32-19-5-2-1-4-15(19)7-8-16-12-18(9-10-20(16)32)35-11-3-6-21(33)34/h1-2,4-5,7-10,12-13H,3,6,11,14H2,(H,33,34)(H4,26,27,28,30,31) | | Synonyms: | PT684 | | Definition date: | 2011-06-02 | | Last modified: | 2020-06-17 | | Identifier: | 4-({5-[(2,4-diaminopteridin-6-yl)methyl]-5H-dibenzo[b,f]azepin-2-yl}oxy)butanoic acid |
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 | | 685 | | Name: | 2-{2-[(3,5-dimethylphenyl)amino]pyrimidin-4-yl}-N-[(1S)-2-hydroxy-1-methylethyl]-4-methyl-1,3-thiazole-5-carboxamide | | Formula: | C20 H23 N5 O2 S | | SMILES: | O=C(c1sc(nc1C)c2nc(ncc2)Nc3cc(cc(c3)C)C)NC(C)CO | | InChi: | InChI=1S/C20H23N5O2S/c1-11-7-12(2)9-15(8-11)24-20-21-6-5-16(25-20)19-23-14(4)17(28-19)18(27)22-13(3)10-26/h5-9,13,26H,10H2,1-4H3,(H,22,27)(H,21,24,25)/t13-/m0/s1 | | Synonyms: | 2-{2-[(3,5-dimethylphenyl)amino]pyrimidin-4-yl}-N-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,3-thiazole-5-carboxamide | | Definition date: | 2008-10-07 | | Last modified: | 2020-06-17 | | Identifier: | 2-{2-[(3,5-dimethylphenyl)amino]pyrimidin-4-yl}-N-[(1S)-2-hydroxy-1-methylethyl]-4-methyl-1,3-thiazole-5-carboxamide |
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 | | 693 | | Name: | 2-(5-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-2'-FLUORO-6-OXIDO-1,1'-BIPHENYL-3-YL)SUCCINATE | | Formula: | C24 H17 F N4 O5 | | SMILES: | [O-]C(=O)CC(C([O-])=O)c4cc(c2nc1cc(ccc1n2)C(=[NH2+])N)c([O-])c(c3ccccc3F)c4 | | InChi: | InChI=1S/C24H19FN4O5/c25-17-4-2-1-3-13(17)15-7-12(14(24(33)34)10-20(30)31)8-16(21(15)32)23-28-18-6-5-11(22(26)27)9-19(18)29-23/h1-9,14,32H,10H2,(H3,26,27)(H,28,29)(H,30,31)(H,33,34)/p-2/t14-/m1/s1 | | Synonyms: | CRA_17693 | | Definition date: | 2003-03-14 | | Last modified: | 2020-06-17 | | Identifier: | (2R)-2-(5-{5-[amino(iminio)methyl]-1H-benzimidazol-2-yl}-2'-fluoro-6-oxidobiphenyl-3-yl)butanedioate |
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 | | 6AN | | Name: | 6-[(1E)-CYCLOHEXA-2,4-DIEN-1-YLIDENEAMINO]NAPHTHALENE-2-SULFONATE | | Formula: | C16 H13 N O3 S | | SMILES: | O=S(=O)(O)c3ccc2cc(N=C1/C=CCC=C1)ccc2c3 | | InChi: | InChI=1S/C16H13NO3S/c18-21(19,20)16-9-7-12-10-15(8-6-13(12)11-16)17-14-4-2-1-3-5-14/h2-11H,1H2,(H,18,19,20) | | Synonyms: | 2-ANILINONAPHTHALENE-6-SULFONIC ACID | | Definition date: | 2009-07-27 | | Last modified: | 2020-06-17 | | Identifier: | 6-(cyclohexa-2,5-dien-1-ylideneamino)naphthalene-2-sulfonic acid |
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 | | 6B5 | | Name: | 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-4H-1-chromen-4-one | | Formula: | C16 H12 O6 | | SMILES: | c3cc(C=1Oc2c(C(=O)C=1)c(cc(c2)OC)O)cc(c3O)O | | InChi: | InChI=1S/C16H12O6/c1-21-9-5-12(19)16-13(20)7-14(22-15(16)6-9)8-2-3-10(17)11(18)4-8/h2-7,17-19H,1H3 | | Synonyms: | 7,8-DIMETHYLALLOXAZINE | | Definition date: | 2016-03-01 | | Last modified: | 2020-06-17 | | Release date: | 2016-04-20 | | Identifier: | 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-4H-1-benzopyran-4-one |
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