70617374 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 8 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 15 15 15 16 16 16 17 18 18 19 19 19 20 21 22 22 23 23 24 24 25 25 26 26 27 28 28 28 29 29 10 46 17 48 20 51 30 57 31 58 30 31 9 15 38 10 11 32 13 33 12 34 35 14 36 37 14 18 17 16 19 39 22 40 41 20 21 42 43 44 45 21 47 23 24 25 49 26 50 27 52 27 53 54 29 30 55 31 56 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 9 8 11 10 32 2 1 10 1 13 9 33 2 1 15 8 16 19 39 3 1 28 30 55 29 56 31 2 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 6.5991 8.3475 10.1292 3.1686 7.4988 4.0346 6.6327 4.8671 5.7331 6.5991 5.7331 6.5991 7.4651 7.4651 4.001 3.135 8.3591 8.3591 4.001 9.2652 9.2652 2.269 1.403 2.269 0.5369 1.403 0.5369 4.9007 5.7667 4.0346 6.6327 5.1962 6.0622 5.521 5.1225 6.9976 6.2006 4.8671 4.001 2.7365 3.5335 8.3519 4.621 4.001 3.381 7.136 9.8009 8.8808 1.403 2.8059 10.6674 0 1.403 0 4.9007 5.7667 2.6317 8.0357 0.31 4.3446 3.3342 8.1738 7.6738 6.6738 9.1738 1.31 1.81 1.31 2.81 3.31 1.81 2.81 1.81 1.31 3.3447 1.2753 2.81 2.8308 1.7892 1.81 1.31 2.81 1.81 3.31 2.81 8.1738 7.6738 7.6738 8.1738 2.12 1 3.3926 2.7023 3.785 3.785 0.69 1.19 0.8351 0.8351 0.6554 2.81 3.43 2.81 0 1.4771 4.6608 0.69 3.12 3.0262 1.5 3.93 3.12 8.7938 7.0538 7.8638 7.9838 5 6 8 8 8 3 8 8 8 8 8 8 8 8 8 9 10 13 13 14 15 17 18 20 22 22 23 24 25 26 8 1 14 18 17 19 20 21 21 23 24 25 26 27 27 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 491 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A38000000000000000000000000000000000000003060C0000000000000C14000001E00100800000C3CE19806320E82C00200880220D208000200002020000888800E88C80B362282911384700124D011999987D0F0B70EA000010000184000500002800030A000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 fumaric acid;(1S,2S)-2-[(1-methyl-2-phenyl-ethyl)amino]tetralin-1,5,6-triol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-2-butenedioic acid;(5S,6S)-6-(1-phenylpropan-2-ylamino)-5,6,7,8-tetrahydronaphthalene-1,2,5-triol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (<I>E</I>)-but-2-enedioic acid;(5<I>S</I>,6<I>S</I>)-6-(1-phenylpropan-2-ylamino)-5,6,7,8-tetrahydronaphthalene-1,2,5-triol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-but-2-enedioic acid;(5S,6S)-6-(1-phenylpropan-2-ylamino)-5,6,7,8-tetrahydronaphthalene-1,2,5-triol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-but-2-enedioic acid;(5S,6S)-6-(1-phenylpropan-2-ylamino)-5,6,7,8-tetrahydronaphthalene-1,2,5-triol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 fumaric acid;(1S,2S)-2-[(1-methyl-2-phenyl-ethyl)amino]tetralin-1,5,6-triol InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H23NO3.C4H4O4/c1-12(11-13-5-3-2-4-6-13)20-16-9-7-15-14(18(16)22)8-10-17(21)19(15)23;5-3(6)1-2-4(7)8/h2-6,8,10,12,16,18,20-23H,7,9,11H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t12?,16-,18-;/m0./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LOUBZIGCOXTKBO-ONCQOJIKSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 429.17875220 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H27NO7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 429.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(CC1=CC=CC=C1)NC2CCC3=C(C2O)C=CC(=C3O)O.C(=CC(=O)O)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(CC1=CC=CC=C1)N[C@H]2CCC3=C([C@@H]2O)C=CC(=C3O)O.C(=C/C(=O)O)\C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 147 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 429.17875220 31 3 2 1 1 1 0 0 2 -1