PC-Compound ::= { id { id cid 4235322 }, 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 }, element { cl, o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 18, 18, 19, 21, 21, 21, 22, 22, 22 }, aid2 { 19, 14, 21, 17, 34, 20, 22, 6, 10, 28, 7, 11, 23, 9, 12, 9, 10, 24, 25, 13, 26, 27, 14, 15, 16, 29, 17, 30, 18, 19, 31, 17, 32, 20, 33, 20, 35, 36, 37, 38, 39, 40 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, double, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 5, top 7, bottom 11, below 23, 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 }, conformers { { x { { 63301, 10, -4 }, { 2866, 10, -3 }, { 81282, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 6358, 10, -3 }, { 6358, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 72641, 10, -4 }, { 72641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 40611, 10, -4 }, { 49966, 10, -4 }, { 41996, 10, -4 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 31951, 10, -4 }, { 63509, 10, -4 }, { 63509, 10, -4 }, { 6001, 10, -3 }, { 77998, 10, -4 }, { 31951, 10, -4 }, { 81258, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 3422, 10, -3 }, { 31951, 10, -4 }, { 4042, 10, -3 } }, y { { -20721, 10, -4 }, { -721, 10, -4 }, { 29521, 10, -4 }, { -30721, 10, -4 }, { 14279, 10, -4 }, { 9279, 10, -4 }, { 14279, 10, -4 }, { 29279, 10, -4 }, { 24279, 10, -4 }, { 24279, 10, -4 }, { -721, 10, -4 }, { 8933, 10, -4 }, { 29626, 10, -4 }, { -5721, 10, -4 }, { -5721, 10, -4 }, { 14071, 10, -4 }, { 24487, 10, -4 }, { -15721, 10, -4 }, { -15721, 10, -4 }, { -20721, 10, -4 }, { -5721, 10, -4 }, { -35721, 10, -4 }, { 6179, 10, -4 }, { 34029, 10, -4 }, { 34029, 10, -4 }, { 30105, 10, -4 }, { 23203, 10, -4 }, { 11179, 10, -4 }, { 2733, 10, -4 }, { 35826, 10, -4 }, { -2621, 10, -4 }, { 1095, 10, -3 }, { -18821, 10, -4 }, { 35721, 10, -4 }, { -351, 10, -4 }, { -8821, 10, -4 }, { -1109, 10, -3 }, { -30351, 10, -4 }, { -38821, 10, -4 }, { -4109, 10, -3 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 7, 7, 9, 11, 11, 12, 13, 14, 15, 16, 18, 19 }, aid2 { 11, 9, 12, 13, 14, 15, 16, 17, 18, 19, 17, 20, 20 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 37, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 3 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value binary '00000371E07A30000400000000000000000000000000000000003C6080 000000000000B14000001E02100800000C2EC19826320682C00600800220420000820800202540 0888800E0F880C272387B31B84702867D01588B80790F0FF0EA020012800180800404002500030 1000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "1-(5-chloro-2,4-dimethoxy-phenyl)-1,2,3,4-tetrahydroisoquino lin-6-ol" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "1-(5-chloro-2,4-dimethoxyphenyl)-1,2,3,4-tetrahydroisoquinol in-6-ol" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "1-(5-chloro-2,4-dimethoxyphenyl)-1,2,3,4-tetrahydroisoquinol in-6-ol" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "1-(5-chloranyl-2,4-dimethoxy-phenyl)-1,2,3,4-tetrahydroisoqu inolin-6-ol" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "1-(5-chloro-2,4-dimethoxy-phenyl)-1,2,3,4-tetrahydroisoquino lin-6-ol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C17H18ClNO3/c1-21-15-9-16(22-2)14(18)8-13(15)17-12- 4-3-11(20)7-10(12)5-6-19-17/h3-4,7-9,17,19-20H,5-6H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "KFBXPKXPBHPXIC-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 32, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 319097521, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C17H18ClNO3" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 31978272, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "COC1=CC(=C(C=C1C2C3=C(CCN2)C=C(C=C3)O)Cl)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "COC1=CC(=C(C=C1C2C3=C(CCN2)C=C(C=C3)O)Cl)OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 507, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 319097521, 10, -6 } } }, count { heavy-atom 22, 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 9 } }