PC-Compound ::= { id { id cid 6603425 }, 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, 56 }, 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, h } }, bonds { aid1 { 1, 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 { 56, 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, 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, 56 }, conformers { { x { { 45781, 10, -4 }, { 34903, 10, -4 }, { 15407, 10, -4 }, { 52224, 10, -4 }, { 60884, 10, -4 }, { 34428, 10, -4 }, { 42518, 10, -4 }, { 27737, 10, -4 }, { 32737, 10, -4 }, { 52224, 10, -4 }, { 60884, 10, -4 }, { 69544, 10, -4 }, { 69544, 10, -4 }, { 78205, 10, -4 }, { 78205, 10, -4 }, { 52224, 10, -4 }, { 43564, 10, -4 }, { 87144, 10, -4 }, { 87144, 10, -4 }, { 43564, 10, -4 }, { 60884, 10, -4 }, { 96205, 10, -4 }, { 96205, 10, -4 }, { 32349, 10, -4 }, { 43564, 10, -4 }, { 60884, 10, -4 }, { 52224, 10, -4 }, { 22839, 10, -4 }, { 34903, 10, -4 }, { 5897, 10, -4 }, { 46855, 10, -4 }, { 58764, 10, -4 }, { 54778, 10, -4 }, { 65559, 10, -4 }, { 7353, 10, -3 }, { 7353, 10, -3 }, { 65559, 10, -4 }, { 87072, 10, -4 }, { 87072, 10, -4 }, { 38194, 10, -4 }, { 66254, 10, -4 }, { 101562, 10, -4 }, { 101562, 10, -4 }, { 33212, 10, -4 }, { 38545, 10, -4 }, { 66254, 10, -4 }, { 17953, 10, -4 }, { 25749, 10, -4 }, { 57593, 10, -4 }, { 28703, 10, -4 }, { 34903, 10, -4 }, { 41103, 10, -4 }, { 3981, 10, -4 }, { 0, 10, 0 }, { 7812, 10, -4 }, { 55781, 10, -4 } }, y { { 0, 10, 0 }, { 41363, 10, -4 }, { 66115, 10, -4 }, { 31363, 10, -4 }, { 76363, 10, -4 }, { 72295, 10, -4 }, { 86308, 10, -4 }, { 79727, 10, -4 }, { 88387, 10, -4 }, { 71363, 10, -4 }, { 86363, 10, -4 }, { 71363, 10, -4 }, { 91363, 10, -4 }, { 76363, 10, -4 }, { 86363, 10, -4 }, { 61363, 10, -4 }, { 76363, 10, -4 }, { 71016, 10, -4 }, { 91709, 10, -4 }, { 56363, 10, -4 }, { 56363, 10, -4 }, { 76154, 10, -4 }, { 86571, 10, -4 }, { 62514, 10, -4 }, { 46363, 10, -4 }, { 46363, 10, -4 }, { 41363, 10, -4 }, { 59424, 10, -4 }, { 31363, 10, -4 }, { 63025, 10, -4 }, { 68263, 10, -4 }, { 92189, 10, -4 }, { 85286, 10, -4 }, { 66613, 10, -4 }, { 66613, 10, -4 }, { 96112, 10, -4 }, { 96112, 10, -4 }, { 64816, 10, -4 }, { 97909, 10, -4 }, { 59463, 10, -4 }, { 59463, 10, -4 }, { 73034, 10, -4 }, { 89691, 10, -4 }, { 56374, 10, -4 }, { 62297, 10, -4 }, { 43263, 10, -4 }, { 55606, 10, -4 }, { 53949, 10, -4 }, { 28263, 10, -4 }, { 31363, 10, -4 }, { 25163, 10, -4 }, { 31363, 10, -4 }, { 68921, 10, -4 }, { 61109, 10, -4 }, { 57128, 10, -4 }, { 0, 10, 0 } }, 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 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 513, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 7 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value binary '00000371E07BB0000400000000000000000000000001600000003C6080 000000000000B1D000001E00080800000C2CE19B06331687080600A2022262240082080320A080 1DC8003E8C888F662286B91B95702B64C0139BB807B0D0B30EA000010000104000400002000020 8000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "4-[3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methoxyethyl)tetraz ol-5-yl]methyl]-2-methoxy-phenol;hydrochloride" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "4-[3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methoxyethyl)-5-tet razolyl]methyl]-2-methoxyphenol;hydrochloride" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "4-[3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methoxyethyl)tetraz ol-5-yl]methyl]-2-methoxyphenol;hydrochloride" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "4-[3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methoxyethyl)-1,2,3 ,4-tetrazol-5-yl]methyl]-2-methoxy-phenol;hydrochloride" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "4-[3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methoxyethyl)tetraz ol-5-yl]methyl]-2-methoxy-phenol;hydrochloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C21H25N5O3.ClH/c1-28-12-11-26-21(22-23-24-26)20(16- 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,9-12,14 H2,1-2H3;1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "HCQCYNXSLFIDMO-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 431172417, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C21H26ClN5O3" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 43191584, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, 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 "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, 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 "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 855, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 431172417, 10, -6 } } }, 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 3 } }