 | TZT | Name: | SOBLIDOTIN | Formula: | C39 H67 N5 O6 | SMILES: | O=C(N2C(C(OC)C(C(=O)NCCc1ccccc1)C)CCC2)CC(OC)C(N(C(=O)C(NC(=O)C(N(C)C)C(C)C)C(C)C)C)C(C)CC | InChi: | InChI=1S/C39H67N5O6/c1-13-27(6)35(43(10)39(48)33(25(2)3)41-38(47)34(26(4)5)42(8)9)31(49-11)24-32(45)44-23-17-20-30(44)36(50-12)28(7)37(46)40-22-21-29-18-15-14-16-19-29/h14-16,18-19,25-28,30-31,33-36H,13,17,20-24H2,1-12H3,(H,40,46)(H,41,47)/t27-,28+,30+,31+,33+,34+,35+,36-/m1/s1 | Synonyms: | TZT-1027 | Definition date: | 2008-08-12 | Last modified: | 2020-06-17 | Identifier: | N,N-dimethyl-L-valyl-N-{(1S,2S)-2-methoxy-4-[(2S)-2-{(1R,2S)-1-methoxy-2-methyl-3-oxo-3-[(2-phenylethyl)amino]propyl}pyrrolidin-1-yl]-1-[(1R)-1-methylpropyl]-4-oxobutyl}-N-methyl-L-valinamide |
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 | XNW | Name: | (1R,2R,4S,5R)-1,4,5-TRIHYDROXY-2-(4-METHOXYBENZYL)-3-OXOCYCLOHEXANECARBOXYLIC ACID | Formula: | C15 H18 O7 | SMILES: | O=C1C(O)C(O)CC(O)(C(=O)O)C1Cc2ccc(OC)cc2 | InChi: | InChI=1S/C15H18O7/c1-22-9-4-2-8(3-5-9)6-10-12(17)13(18)11(16)7-15(10,21)14(19)20/h2-5,10-11,13,16,18,21H,6-7H2,1H3,(H,19,20)/t10-,11+,13-,15+/m0/s1 | Synonyms: | (2R)-2-METHOXYBENZYL-3-DEHYDROQUINIC ACID | Definition date: | 2010-04-08 | Last modified: | 2020-06-17 | Identifier: | (1R,2R,4S,5R)-1,4,5-trihydroxy-2-(4-methoxybenzyl)-3-oxocyclohexanecarboxylic acid |
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 | TLC | Name: | 2-O,3-ETHDIYL-ARABINOFURANOSYL-THYMINE-5'-MONOPHOSPHATE | Formula: | C12 H17 N2 O9 P | SMILES: | O=C1C(=CN(C(=O)N1)C3OC(C2(O)CCOC23)COP(=O)(O)O)C | InChi: | InChI=1S/C12H17N2O9P/c1-6-4-14(11(16)13-9(6)15)10-8-12(17,2-3-21-8)7(23-10)5-22-24(18,19)20/h4,7-8,10,17H,2-3,5H2,1H3,(H,13,15,16)(H2,18,19,20)/t7-,8-,10-,12-/m1/s1 | Synonyms: | [3.3.0]BICYCLO-ARABINO-THYMINE-5'-PHOSPHATE | Definition date: | 2000-02-25 | Last modified: | 2020-06-17 | Identifier: | [(3aR,4R,6R,6aS)-3a-hydroxy-6-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)hexahydrofuro[3,4-b]furan-4-yl]methyl dihydrogen phosphate |
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 | VLB | Name: | (2ALPHA,2'BETA,3BETA,4ALPHA,5BETA)-VINCALEUKOBLASTINE | Formula: | C46 H58 N4 O9 | SMILES: | O=C(OC)C4(c2c(c1ccccc1n2)CCN3CC(O)(CC)CC(C3)C4)c5c(OC)cc6c(c5)C89C(N6C)C(O)(C(=O)OC)C(OC(=O)C)C7(C=CCN(C78)CC9)CC | InChi: | InChI=1S/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3/t28-,37-,38+,39+,42-,43+,44+,45-,46-/m0/s1 | Synonyms: | VINBLASTINE | Definition date: | 2005-03-17 | Last modified: | 2020-06-17 | Identifier: | (2alpha,2'beta,3alpha,5beta,19beta)-vincaleukoblastine |
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 | TLD | Name: | 4-methylbenzene-1,2-dithiol | Formula: | C7 H8 S2 | SMILES: | Sc1ccc(cc1S)C | InChi: | InChI=1S/C7H8S2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3 | Synonyms: | Toluene-3,4-dithiol | Definition date: | 2007-09-25 | Last modified: | 2020-06-17 | Identifier: | 4-methylbenzene-1,2-dithiol |
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 | ZER | Name: | (3S,11E)-14,16-dihydroxy-3-methyl-3,4,5,6,9,10-hexahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione | Formula: | C18 H22 O5 | SMILES: | O=C1OC(CCCC(=O)CCCC=Cc2cc(O)cc(O)c12)C | InChi: | InChI=1S/C18H22O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,20-21H,2,4-6,8-9H2,1H3/b7-3+/t12-/m0/s1 | Synonyms: | Zearalenone | Definition date: | 2014-10-16 | Last modified: | 2020-06-17 | Release date: | 2014-11-26 | Identifier: | (3S,11E)-14,16-dihydroxy-3-methyl-3,4,5,6,9,10-hexahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione |
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 | YT5 | Name: | Moiramide B | Formula: | C25 H31 N3 O5 | SMILES: | CC=CC=CC(=O)N[CH](CC(=O)N[CH](C(C)C)C(=O)[CH]1[CH](C)C(=O)NC1=O)c2ccccc2 | InChi: | InChI=1S/C25H31N3O5/c1-5-6-8-13-19(29)26-18(17-11-9-7-10-12-17)14-20(30)27-22(15(2)3)23(31)21-16(4)24(32)28-25(21)33/h5-13,15-16,18,21-22H,14H2,1-4H3,(H,26,29)(H,27,30)(H,28,32,33)/b6-5+,13-8+/t16-,18-,21+,22-/m0/s1 | Synonyms: | (2~{E},4~{E})-~{N}-[(1~{S})-3-[[(2~{S})-3-methyl-1-[(3~{R},4~{S})-4-methyl-2,5-bis(oxidanylidene)pyrrolidin-3-yl]-1-oxi
danylidene-butan-2-yl]amino]-3-oxidanylidene-1-phenyl-propyl]hexa-2,4-dienamide | Definition date: | 2016-06-09 | Last modified: | 2020-06-17 | Release date: | 2016-08-10 | Identifier: | (2~{E},4~{E})-~{N}-[(1~{S})-3-[[(2~{S})-3-methyl-1-[(3~{R},4~{S})-4-methyl-2,5-bis(oxidanylidene)pyrrolidin-3-yl]-1-oxidanylidene-butan-2-yl]amino]-3-oxidanylidene-1-phenyl-propyl]hexa-2,4-dienamide |
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 | SS2 | Name: | (1R)-1-PHENYLETHANOL | Formula: | C8 H10 O | SMILES: | OC(c1ccccc1)C | InChi: | InChI=1S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3/t7-/m1/s1 | Synonyms: | 1-PHENYLETHANOL | Definition date: | 2005-06-13 | Last modified: | 2020-06-17 | Identifier: | (1R)-1-phenylethanol |
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 | SD8 | Name: | 2-[4-(2H-1,4-BENZOTHIAZINE-3-YL)-PIPERAZINE-1-LY]-1,3-THIAZOLE-4-CARBOXYLIC ACID ETHYLESTER | Formula: | C18 H20 N4 O2 S2 | SMILES: | O=C(OCC)c1nc(sc1)N4CCN(C2=Nc3c(SC2)cccc3)CC4 | InChi: | InChI=1S/C18H20N4O2S2/c1-2-24-17(23)14-11-26-18(20-14)22-9-7-21(8-10-22)16-12-25-15-6-4-3-5-13(15)19-16/h3-6,11H,2,7-10,12H2,1H3 | Synonyms: | SDZ 880-061 | Definition date: | 1999-07-08 | Last modified: | 2020-06-17 | Identifier: | ethyl 2-[4-(2H-1,4-benzothiazin-3-yl)piperazin-1-yl]-1,3-thiazole-4-carboxylate |
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 | W03 | Name: | 2,6-DIMETHYL-1-(3-[3-METHYL-5-ISOXAZOLYL]-PROPANYL)-4-[2-METHYL-4-ISOXAZOLYL]-PHENOL | Formula: | C19 H22 N2 O3 | SMILES: | o1cc(nc1C)c3cc(c(OCCCc2onc(c2)C)c(c3)C)C | InChi: | InChI=1S/C19H22N2O3/c1-12-8-16(18-11-23-15(4)20-18)9-13(2)19(12)22-7-5-6-17-10-14(3)21-24-17/h8-11H,5-7H2,1-4H3 | Synonyms: | WIN65099 | Definition date: | 1999-07-08 | Last modified: | 2020-06-17 | Identifier: | 5-{3-[2,6-dimethyl-4-(2-methyl-1,3-oxazol-4-yl)phenoxy]propyl}-3-methylisoxazole |
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 | TZY | Name: | 6-[4-(4-FLUOROPHENYL)-1,3-OXAZOL-5-YL]-3-ISOPROPYL[1,2,4]TRIAZOLO[4,3-A]PYRIDINE | Formula: | C18 H15 F N4 O | SMILES: | Fc4ccc(c1ncoc1c3ccc2nnc(n2c3)C(C)C)cc4 | InChi: | InChI=1S/C18H15FN4O/c1-11(2)18-22-21-15-8-5-13(9-23(15)18)17-16(20-10-24-17)12-3-6-14(19)7-4-12/h3-11H,1-2H3 | Synonyms: | TRIAZOLOPYRIDINE | Definition date: | 2005-06-16 | Last modified: | 2020-06-17 | Identifier: | 6-[4-(4-fluorophenyl)-1,3-oxazol-5-yl]-3-(1-methylethyl)[1,2,4]triazolo[4,3-a]pyridine |
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 | U01 | Name: | 3-[1-(4-BROMO-PHENYL)-2-METHYL-PROPYL]-4-HYDROXY-CHROMEN-2-ONE | Formula: | C19 H17 Br O3 | SMILES: | Brc1ccc(cc1)C(C2=C(O)c3c(OC2=O)cccc3)C(C)C | InChi: | InChI=1S/C19H17BrO3/c1-11(2)16(12-7-9-13(20)10-8-12)17-18(21)14-5-3-4-6-15(14)23-19(17)22/h3-11,16,21H,1-2H3/t16-/m0/s1 | Synonyms: | PARA-BROMOPHENYL ANALOGUE OF PHEN-PROCOUMON 3-(ALPHA-ETHYLBENZYL)-4-HYDROXYCOUMARIN | Definition date: | 1999-07-08 | Last modified: | 2020-06-17 | Identifier: | 3-[(1S)-1-(4-bromophenyl)-2-methylpropyl]-4-hydroxy-2H-chromen-2-one |
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 | PY5 | Name: | 2-[O-PHOSPHONOPYRIDOXYL]-AMINO-PENTANOIC ACID | Formula: | C13 H21 N2 O7 P | SMILES: | O=C(O)C(NCc1c(cnc(c1O)C)COP(=O)(O)O)CCC | InChi: | InChI=1S/C13H21N2O7P/c1-3-4-11(13(17)18)15-6-10-9(7-22-23(19,20)21)5-14-8(2)12(10)16/h5,11,15-16H,3-4,6-7H2,1-2H3,(H,17,18)(H2,19,20,21)/t11-/m0/s1 | Synonyms: | VITAMIN B6 COMPLEXED WITH 2-AMINO-PENTANOIC ACID | Definition date: | 1999-08-18 | Last modified: | 2020-06-17 | Identifier: | N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-L-norvaline |
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 | TLM | Name: | THIOLACTOMYCIN | Formula: | C11 H14 O2 S | SMILES: | O=C1SC(/C=C(/C=C)C)(C(O)=C1C)C | InChi: | InChI=1S/C11H14O2S/c1-5-7(2)6-11(4)9(12)8(3)10(13)14-11/h5-6,12H,1H2,2-4H3/b7-6+/t11-/m1/s1 | Synonyms: | 4-HYDROXY-3,5-DIMETHYL-5-(2-METHYL-BUTA-1,3-DIENYL)-5H-THIOPHEN-2-ONE | Definition date: | 2000-08-14 | Last modified: | 2020-06-17 | Identifier: | (5R)-4-hydroxy-3,5-dimethyl-5-[(1E)-2-methylbuta-1,3-dien-1-yl]thiophen-2(5H)-one |
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 | R6A | Name: | RUTHENIUM WIRE, 6 CARBON LINKER | Formula: | C46 H63 N7 O Ru | SMILES: | O(c1cccc(N(C)C)c1)CCCCCCC4=C3C=CC2=CC=CN8C2=C3N(C=C4)[Ru]86%11(N7C(C5N6CCCC5)CCCC7)N9CCC=CC9C%10N%11CCCC%10 | InChi: | InChI=1S/C26H29N3O.C10H18N2.C10H16N2.Ru/c1-29(2)22-11-7-12-23(19-22)30-18-6-4-3-5-9-20-15-17-28-26-24(20)14-13-21-10-8-16-27-25(21)26 | Synonyms: | BIS[1H,1'H-2,2'-BIPYRIDINATO(2-)-KAPPA~2~N~1~,N~1'~][3-{[6-(1,10-DIHYDRO-1,10-PHENANTHROLIN-4-YL-KAPPA~2~N~1~,N~10~)HEX
YL]OXY}-N,N-DIMETHYLANILINATO(2-)]RUTHENIUM | Definition date: | 2006-02-22 | Last modified: | 2020-06-17 | Identifier: | [(2R,2'S)-2,2'-bipiperidinato(2-)-kappa~2~N~1~,N~1'~][3-{[6-(1,10-dihydro-1,10-phenanthrolin-4-yl-kappa~2~N~1~,N~10~)hexyl]oxy}-N,N-dimethylanilinato(2-)][(6R)-6-[(2R)-piperidin-2-yl-kappaN]-1,2,3,6-tetrahydropyridinato(2-)-kappaN]ruthenium |
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 | PY6 | Name: | 2-[O-PHOSPHONOPYRIDOXYL]-AMINO-HEXANOIC ACID | Formula: | C14 H23 N2 O7 P | SMILES: | O=C(O)C(NCc1c(cnc(c1O)C)COP(=O)(O)O)CCCC | InChi: | InChI=1S/C14H23N2O7P/c1-3-4-5-12(14(18)19)16-7-11-10(8-23-24(20,21)22)6-15-9(2)13(11)17/h6,12,16-17H,3-5,7-8H2,1-2H3,(H,18,19)(H2,20,21,22)/t12-/m0/s1 | Synonyms: | VITAMIN B6 COMPLEXED WITH 2-AMINO-HEXANOIC ACID | Definition date: | 1999-08-18 | Last modified: | 2020-06-17 | Identifier: | N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-L-norleucine |
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 | RYN | Name: | N-ethyl-N'-(1-methylethyl)-6-(methylsulfanyl)-1,3,5-triazine-2,4-diamine | Formula: | C9 H17 N5 S | SMILES: | S(c1nc(nc(n1)NC(C)C)NCC)C | InChi: | InChI=1S/C9H17N5S/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14) | Synonyms: | Ametryn | Definition date: | 2010-03-05 | Last modified: | 2020-06-17 | Identifier: | N-ethyl-6-(methylsulfanyl)-N'-(propan-2-yl)-1,3,5-triazine-2,4-diamine |
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 | PY7 | Name: | PYRIDIN-4-YLMETHANOL | Formula: | C6 H7 N O | SMILES: | OCc1ccncc1 | InChi: | InChI=1S/C6H7NO/c8-5-6-1-3-7-4-2-6/h1-4,8H,5H2 | Synonyms: | 4-PYRIDYLCARBINOL | Definition date: | 2005-11-08 | Last modified: | 2020-06-17 | Identifier: | pyridin-4-ylmethanol |
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 | TLO | Name: | 5'-O-[(S)-hydroxy{[(S)-hydroxy(phenoxy)phosphoryl]oxy}phosphoryl]thymidine | Formula: | C16 H20 N2 O11 P2 | SMILES: | O=P(Oc1ccccc1)(O)OP(=O)(O)OCC3OC(N2C(=O)NC(=O)C(=C2)C)CC3O | InChi: | InChI=1S/C16H20N2O11P2/c1-10-8-18(16(21)17-15(10)20)14-7-12(19)13(27-14)9-26-30(22,23)29-31(24,25)28-11-5-3-2-4-6-11/h2-6,8,12-14,19H,7,9H2,1H3,(H,22,23)(H,24,25)(H,17,20,21)/t12-,13+,14+/m0/s1 | Synonyms: | thymidine diphosphate phenol | Definition date: | 2010-10-29 | Last modified: | 2020-06-17 | Identifier: | 5'-O-[(S)-hydroxy{[(S)-hydroxy(phenoxy)phosphoryl]oxy}phosphoryl]thymidine |
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 | U06 | Name: | 4-[3-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]prop-2-ynyl]-4-methoxy-phenyl]benzoic acid | Formula: | C23 H22 N4 O3 | SMILES: | CCc1nc(N)nc(N)c1C#CCc2cc(ccc2OC)c3ccc(cc3)C(O)=O | InChi: | InChI=1S/C23H22N4O3/c1-3-19-18(21(24)27-23(25)26-19)6-4-5-17-13-16(11-12-20(17)30-2)14-7-9-15(10-8-14)22(28)29/h7-13H,3,5H2,1-2H3,(H,28,29)(H4,24,25,26,27) | Synonyms: | 3'-(3-(2,4-diamino-6-ethylpyrimidin-5-yl)prop-2-yn-1-yl)-4'-methoxy-[1,1'-biphenyl]-4-carboxylic acid | Definition date: | 2016-01-07 | Last modified: | 2020-06-17 | Release date: | 2016-08-23 | Identifier: | 4-[3-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]prop-2-ynyl]-4-methoxy-phenyl]benzoic acid |
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 | SSD | Name: | 1,4-DIDEOXY-1,4-[[2R,3R)-2,4-DIHYDROXY-3-(SULFOXY)BUTYL]EPISULFONIUMYLIDENE]-D-ARABINITOL INNER SALT | Formula: | C9 H18 O9 S2 | SMILES: | [O-]S([O-])([O-])OC(CO)C(O)C[S+]1C(CO)C(O)C(O)C1 | InChi: | InChI=1S/C9H20O9S2/c10-1-7(18-20(15,16)17)5(12)3-19-4-6(13)9(14)8(19)2-11/h5-14H,1-4H2,(H2-,15,16,17)/p-2/t5-,6+,7+,8+,9-,19+/m0/s1 | Synonyms: | DIASTEREOMER OF SALACINOL | Definition date: | 2004-06-22 | Last modified: | 2020-06-17 | Identifier: | ({[(1R,2R)-3-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)tetrahydrothiophenium-1-yl]-2-hydroxy-1-(hydroxymethyl)propyl]oxy}-lambda~4~-sulfanetriyl)trioxidanide (non-preferred name) |
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 | YG | Name: | WYBUTOSINE | Formula: | C21 H29 N6 O12 P | SMILES: | O=C(OC)C(NC(=O)OC)CCc3c(nc4N(c1c(ncn1C2OC(C(O)C2O)COP(=O)(O)O)C(=O)n34)C)C | InChi: | InChI=1S/C21H29N6O12P/c1-9-11(6-5-10(19(31)36-3)24-21(32)37-4)27-17(30)13-16(25(2)20(27)23-9)26(8-22-13)18-15(29)14(28)12(39-18)7-38-40(33,34)35/h8,10,12,14-15,18,28-29H,5-7H2,1-4H3,(H,24,32)(H2,33,34,35)/t10-,12-,14-,15-,18-/m1/s1 | Synonyms: | Y-BASE | Definition date: | 1999-07-08 | Last modified: | 2020-06-17 | Identifier: | 7-{(3R)-4-methoxy-3-[(methoxycarbonyl)amino]-4-oxobutyl}-4,6-dimethyl-3-(5-O-phosphono-beta-D-ribofuranosyl)-3,4-dihydro-9H-imidazo[1,2-a]purin-9-one |
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 | DQT | Name: | methyl 3-deoxy-2-O-(4-methylbenzoyl)-3-[(4-methylbenzoyl)amino]-beta-D-talopyranoside | Formula: | C23 H27 N O7 | SMILES: | O=C(c1ccc(cc1)C)NC3C(O)C(OC(OC)C3OC(=O)c2ccc(cc2)C)CO | InChi: | InChI=1S/C23H27NO7/c1-13-4-8-15(9-5-13)21(27)24-18-19(26)17(12-25)30-23(29-3)20(18)31-22(28)16-10-6-14(2)7-11-16/h4-11,17-20,23,25-26H,12H2,1-3H3,(H,24,27)/t17-,18+,19+,20+,23-/m1/s1 | Synonyms: | methyl 3-deoxy-2-O-4-toluoyl-3-(4-toluoyl)amino-beta-D-talopyranoside | Definition date: | 2011-08-31 | Last modified: | 2020-06-17 | Identifier: | methyl 3-deoxy-2-O-(4-methylbenzoyl)-3-[(4-methylbenzoyl)amino]-beta-D-talopyranoside |
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 | RKD | Name: | (2S)-2-(4-chlorophenyl)-2-hydroxy-2-[4-(1H-pyrazol-4-yl)phenyl]ethanaminium | Formula: | C17 H17 Cl N3 O | SMILES: | Clc1ccc(cc1)C(O)(c3ccc(c2cnnc2)cc3)C[NH3+] | InChi: | InChI=1S/C17H16ClN3O/c18-16-7-5-15(6-8-16)17(22,11-19)14-3-1-12(2-4-14)13-9-20-21-10-13/h1-10,22H,11,19H2,(H,20,21)/p+1/t17-/m0/s1 | Synonyms: | (1S)-2-AMINO-1-(4-CHLOROPHENYL)-1-(4-(1H-PYRAZOL-4-YL)PHENYL)ETHAN-1-OL | Definition date: | 2012-06-12 | Last modified: | 2020-06-17 | Identifier: | (2S)-2-(4-chlorophenyl)-2-hydroxy-2-[4-(1H-pyrazol-4-yl)phenyl]ethanaminium |
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 | SSI | Name: | [(3S)-4-hydroxy-3-{[(4-oxo-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]amino}butyl]phosphonic acid | Formula: | C11 H17 N4 O5 P | SMILES: | O=P(O)(O)CCC(NCc2c1N=CNC(=O)c1nc2)CO | InChi: | InChI=1S/C11H17N4O5P/c16-5-8(1-2-21(18,19)20)12-3-7-4-13-10-9(7)14-6-15-11(10)17/h4,6,8,12-13,16H,1-3,5H2,(H,14,15,17)(H2,18,19,20)/t8-/m0/s1 | Synonyms: | S-SerMe-ImmH phosphonate | Definition date: | 2010-09-27 | Last modified: | 2020-06-17 | Identifier: | [(3S)-4-hydroxy-3-{[(4-oxo-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]amino}butyl]phosphonic acid |
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