PC-Compounds ::= { { id { id cid 10233 }, atoms { aid { 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 }, element { o, o, o, o, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 18, 18, 19, 19, 20, 21, 21, 23, 23, 23, 24, 24, 24 }, aid2 { 17, 23, 16, 40, 20, 44, 22, 24, 6, 8, 12, 7, 11, 25, 10, 13, 9, 26, 27, 10, 28, 29, 15, 14, 30, 31, 32, 33, 34, 16, 35, 18, 19, 17, 36, 17, 20, 37, 21, 38, 22, 22, 39, 41, 42, 43, 45, 46, 47 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 5, top 7, bottom 11, below 25, parity any, type tetrahedral } }, coords { { type { twod, computed, units-unknown }, aid { 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 }, conformers { { x { { 2, 10, 0 }, { 2, 10, 0 }, { 71777, 10, -4 }, { 89212, 10, -4 }, { 63981, 10, -4 }, { 5492, 10, -3 }, { 45981, 10, -4 }, { 63981, 10, -4 }, { 5492, 10, -3 }, { 45981, 10, -4 }, { 54804, 10, -4 }, { 72622, 10, -4 }, { 3732, 10, -3 }, { 63406, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 63291, 10, -4 }, { 72124, 10, -4 }, { 71893, 10, -4 }, { 80726, 10, -4 }, { 8061, 10, -3 }, { 2, 10, 0 }, { 9793, 10, -3 }, { 60259, 10, -4 }, { 70089, 10, -4 }, { 66071, 10, -4 }, { 58856, 10, -4 }, { 50874, 10, -4 }, { 48712, 10, -4 }, { 52617, 10, -4 }, { 69501, 10, -4 }, { 77979, 10, -4 }, { 75742, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 57886, 10, -4 }, { 72196, 10, -4 }, { 86131, 10, -4 }, { 2, 10, 0 }, { 262, 10, -2 }, { 2, 10, 0 }, { 138, 10, -2 }, { 66372, 10, -4 }, { 100967, 10, -4 }, { 103334, 10, -4 }, { 94892, 10, -4 } }, y { { 26791, 10, -4 }, { 6791, 10, -4 }, { -33753, 10, -4 }, { -23954, 10, -4 }, { 11583, 10, -4 }, { 6444, 10, -4 }, { 11791, 10, -4 }, { 21999, 10, -4 }, { 27138, 10, -4 }, { 21791, 10, -4 }, { -3555, 10, -4 }, { 6549, 10, -4 }, { 6791, 10, -4 }, { -8655, 10, -4 }, { 26791, 10, -4 }, { 11791, 10, -4 }, { 21791, 10, -4 }, { -18654, 10, -4 }, { -3755, 10, -4 }, { -23754, 10, -4 }, { -8855, 10, -4 }, { -18854, 10, -4 }, { 36791, 10, -4 }, { -19055, 10, -4 }, { 3293, 10, -4 }, { 20938, 10, -4 }, { 27836, 10, -4 }, { 31928, 10, -4 }, { 31836, 10, -4 }, { -2408, 10, -4 }, { -9356, 10, -4 }, { 1192, 10, -4 }, { 3429, 10, -4 }, { 11907, 10, -4 }, { 591, 10, -4 }, { 32991, 10, -4 }, { -21692, 10, -4 }, { 2444, 10, -4 }, { -5817, 10, -4 }, { 591, 10, -4 }, { 36791, 10, -4 }, { 42991, 10, -4 }, { 36791, 10, -4 }, { -36791, 10, -4 }, { -2446, 10, -3 }, { -16017, 10, -4 }, { -1365, 10, -3 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 7, 7, 10, 13, 14, 14, 15, 16, 18, 19, 20, 21 }, aid2 { 11, 10, 13, 15, 16, 18, 19, 17, 17, 20, 21, 22, 22 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 407, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07A38000000000000000000000000000000000000003C60 80000000000000B14000001E00000800000C2CC198063206830006008002204200008208002020 000888000E8C880D262286B11B84702B64C0118BB807B0D0F30EA0000100001040004000020000 208000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[(3-hydroxy-4-methoxy-phenyl)methyl]-6-methoxy-2-methyl- 3,4-dihydro-1H-isoquinolin-7-ol" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2-methyl-3 ,4-dihydro-1H-isoquinolin-7-ol" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2-methyl-3 ,4-dihydro-1H-isoquinolin-7-ol" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2-methyl-3 ,4-dihydro-1H-isoquinolin-7-ol" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6-methoxy-1-[(4-methoxy-3-oxidanyl-phenyl)methyl]-2-methyl -3,4-dihydro-1H-isoquinolin-7-ol" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-(3-hydroxy-4-methoxy-benzyl)-6-methoxy-2-methyl-3,4-dihy dro-1H-isoquinolin-7-ol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13) 15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "BHLYRWXGMIUIHG-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 3, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "329.16270821" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C19H23NO4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "329.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)O)O)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)O)O)OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 622, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "329.16270821" } }, count { heavy-atom 24, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }