PC-Compounds ::= { { id { id cid 53313612 }, 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, 48, 49, 50, 51, 52, 53, 54, 55 }, element { cl, o, o, o, n, n, n, n, n, c, c, 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, h, h }, charge { { aid 1, value -1 } } }, bonds { aid1 { 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 24, 25, 26, 26, 28, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 25, 29, 28, 30, 27, 49, 10, 11, 12, 8, 17, 24, 9, 17, 9, 16, 17, 31, 13, 32, 33, 14, 34, 35, 15, 36, 37, 15, 18, 19, 20, 21, 22, 38, 23, 39, 25, 40, 26, 41, 23, 42, 43, 28, 44, 45, 27, 27, 46, 47, 48, 50, 51, 52, 53, 54, 55 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 5, top 16, bottom 17, below 31, 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, 48, 49, 50, 51, 52, 53, 54, 55 }, conformers { { x { { 93955, 10, -4 }, { 66659, 10, -4 }, { 4626, 10, -3 }, { 49338, 10, -4 }, { 40678, 10, -4 }, { 59044, 10, -4 }, { 67134, 10, -4 }, { 68825, 10, -4 }, { 73825, 10, -4 }, { 49338, 10, -4 }, { 40678, 10, -4 }, { 32018, 10, -4 }, { 32018, 10, -4 }, { 23358, 10, -4 }, { 23358, 10, -4 }, { 49338, 10, -4 }, { 57998, 10, -4 }, { 14418, 10, -4 }, { 14418, 10, -4 }, { 57998, 10, -4 }, { 40678, 10, -4 }, { 5357, 10, -4 }, { 5357, 10, -4 }, { 51612, 10, -4 }, { 57998, 10, -4 }, { 40678, 10, -4 }, { 49338, 10, -4 }, { 53691, 10, -4 }, { 66659, 10, -4 }, { 48339, 10, -4 }, { 43969, 10, -4 }, { 46784, 10, -4 }, { 42798, 10, -4 }, { 28032, 10, -4 }, { 36003, 10, -4 }, { 36003, 10, -4 }, { 28032, 10, -4 }, { 1449, 10, -3 }, { 1449, 10, -3 }, { 63368, 10, -4 }, { 35309, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 45864, 10, -4 }, { 48327, 10, -4 }, { 35309, 10, -4 }, { 5944, 10, -3 }, { 56977, 10, -4 }, { 43969, 10, -4 }, { 60459, 10, -4 }, { 66659, 10, -4 }, { 72859, 10, -4 }, { 54404, 10, -4 }, { 49628, 10, -4 }, { 42275, 10, -4 } }, y { { 47561, 10, -4 }, { 162, 10, -2 }, { 84309, 10, -4 }, { 62, 10, -2 }, { 512, 10, -2 }, { 61145, 10, -4 }, { 47133, 10, -4 }, { 63224, 10, -4 }, { 54564, 10, -4 }, { 462, 10, -2 }, { 612, 10, -2 }, { 462, 10, -2 }, { 662, 10, -2 }, { 512, 10, -2 }, { 612, 10, -2 }, { 362, 10, -2 }, { 512, 10, -2 }, { 45853, 10, -4 }, { 66547, 10, -4 }, { 312, 10, -2 }, { 312, 10, -2 }, { 50992, 10, -4 }, { 61408, 10, -4 }, { 67836, 10, -4 }, { 212, 10, -2 }, { 212, 10, -2 }, { 162, 10, -2 }, { 77618, 10, -4 }, { 62, 10, -2 }, { 94091, 10, -4 }, { 431, 10, -2 }, { 60123, 10, -4 }, { 67026, 10, -4 }, { 4145, 10, -3 }, { 4145, 10, -3 }, { 7095, 10, -3 }, { 7095, 10, -3 }, { 39654, 10, -4 }, { 72746, 10, -4 }, { 343, 10, -2 }, { 343, 10, -2 }, { 47871, 10, -4 }, { 64529, 10, -4 }, { 70159, 10, -4 }, { 62579, 10, -4 }, { 181, 10, -2 }, { 75295, 10, -4 }, { 82876, 10, -4 }, { 31, 10, -2 }, { 62, 10, -2 }, { 0, 10, 0 }, { 62, 10, -2 }, { 92802, 10, -4 }, { 100155, 10, -4 }, { 9538, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 7, 8, 10, 14, 14, 15, 16, 16, 18, 19, 20, 21, 22, 25, 26 }, aid2 { 8, 17, 9, 17, 9, 16, 15, 18, 19, 20, 21, 22, 23, 25, 26, 23, 27, 27 } } } } } }, charge -1, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 513, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 8 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 7 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371E07BB0000400000000000000000000000001600000003C60 80000000000000B1D000001E00080800000C2CE19B06331687080600A2022262240082080320A0 801DC8003E8C888F662286B91B95702B64C0139BB807B0D0B30EA0000100001040004000020000 208000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-[3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methoxyethyl)tetr azol-5-yl]methyl]-2-methoxy-phenol;chloride" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-[3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methoxyethyl)-5-t etrazolyl]methyl]-2-methoxyphenol;chloride" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-[3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methoxyeth yl)tetrazol-5-yl]methyl]-2-methoxyphenol;chloride" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-[3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methoxyethyl)tetr azol-5-yl]methyl]-2-methoxyphenol;chloride" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-[3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methoxyethyl)-1,2 ,3,4-tetrazol-5-yl]methyl]-2-methoxy-phenol;chloride" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-[3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methoxyethyl)tetr azol-5-yl]methyl]-2-methoxy-phenol;chloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C21H25N5O3.ClH/c1-28-12-11-26-21(22-23-24-26)20(1 6-7-8-18(27)19(13-16)29-2)25-10-9-15-5-3-4-6-17(15)14-25;/h3-8,13,20,27H,9-12, 14H2,1-2H3;1H/p-1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "HCQCYNXSLFIDMO-UHFFFAOYSA-M" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "430.1645924" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H25ClN5O3-" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "430.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COCCN1C(=NN=N1)C(C2=CC(=C(C=C2)O)OC)N3CCC4=CC=CC=C4C3.[Cl-]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COCCN1C(=NN=N1)C(C2=CC(=C(C=C2)O)OC)N3CCC4=CC=CC=C4C3.[Cl-]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 855, 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 "430.1645924" } }, count { heavy-atom 30, 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 2, tautomers -1 } } }