PC-Compound ::= { id { id cid 6399096 }, 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 }, element { o, o, o, o, o, n, n, n, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28 }, aid2 { 10, 35, 11, 36, 12, 37, 13, 38, 14, 40, 7, 15, 17, 41, 9, 16, 20, 42, 11, 12, 29, 13, 30, 14, 31, 15, 32, 33, 34, 16, 39, 18, 19, 21, 43, 22, 44, 23, 24, 25, 45, 25, 46, 26, 47, 27, 48, 49, 28, 50, 28, 51, 52 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 10, above 1, top 11, bottom 12, below 29, parity any, type tetrahedral }, tetrahedral { center 11, above 2, top 10, bottom 13, below 30, parity any, type tetrahedral }, tetrahedral { center 12, above 3, top 10, bottom 14, below 31, parity any, type tetrahedral }, tetrahedral { center 13, above 4, top 11, bottom 15, below 32, parity any, type tetrahedral }, planar { left 6, ltop -1, lbottom 7, right 15, rtop 13, rbottom 16, parity any, type planar }, planar { left 8, ltop -1, lbottom 9, right 16, rtop 15, rbottom 39, parity any, type planar } }, 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 }, conformers { { x { { 71962, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 70662, 10, -4 }, { 54641, 10, -4 }, { 5594, 10, -3 }, { 54641, 10, -4 }, { 74082, 10, -4 }, { 78067, 10, -4 }, { 77331, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 68671, 10, -4 }, { 31951, 10, -4 }, { 77331, 10, -4 }, { 31951, 10, -4 }, { 23291, 10, -4 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 3732, 10, -3 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 2866, 10, -3 } }, y { { 125, 10, -2 }, { 175, 10, -2 }, { 325, 10, -2 }, { -25, 10, -2 }, { 425, 10, -2 }, { -125, 10, -2 }, { -175, 10, -2 }, { 125, 10, -2 }, { 175, 10, -2 }, { 175, 10, -2 }, { 125, 10, -2 }, { 275, 10, -2 }, { 25, 10, -2 }, { 325, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { -275, 10, -2 }, { -325, 10, -2 }, { -325, 10, -2 }, { 275, 10, -2 }, { -425, 10, -2 }, { -425, 10, -2 }, { 325, 10, -2 }, { 325, 10, -2 }, { -475, 10, -2 }, { 425, 10, -2 }, { 425, 10, -2 }, { 475, 10, -2 }, { 2175, 10, -3 }, { 21, 10, -1 }, { 2325, 10, -3 }, { -6, 10, -1 }, { 26674, 10, -4 }, { 33577, 10, -4 }, { 156, 10, -2 }, { 237, 10, -2 }, { 387, 10, -2 }, { 6, 10, -2 }, { -6, 10, -2 }, { 456, 10, -2 }, { -144, 10, -2 }, { 144, 10, -2 }, { -294, 10, -2 }, { -294, 10, -2 }, { -456, 10, -2 }, { -456, 10, -2 }, { 294, 10, -2 }, { 294, 10, -2 }, { -537, 10, -2 }, { 456, 10, -2 }, { 456, 10, -2 }, { 537, 10, -2 } }, style { annotation { crossed, crossed, wavy, wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 8, 10, 11, 12, 13, 17, 17, 18, 19, 20, 20, 21, 22, 23, 24, 26, 27 }, aid2 { 15, 16, 29, 30, 31, 32, 18, 19, 21, 22, 23, 24, 25, 25, 26, 27, 28, 28 } } } } } }, 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 { 493, 10, 0 } }, { 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 9 }, { 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 7 }, { 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 10 }, { 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 '00000371E07BB800000000000000000000000000000000000000306000 000000000000014000001E0018080000081CE1900630C080620200A00134634004920400200200 18880030648809302280919180600065980009C807D0E024000000000000000000000000000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "6,7-bis(phenylhydrazono)heptane-1,2,3,4,5-pentol" }, { 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 "6,7-bis(phenylhydrazinylidene)heptane-1,2,3,4,5-pentol" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "6,7-bis(phenylhydrazinylidene)heptane-1,2,3,4,5-pentol" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "6,7-bis(phenylhydrazinylidene)heptane-1,2,3,4,5-pentol" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "6,7-bis(phenylhydrazono)heptane-1,2,3,4,5-pentol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C19H24N4O5/c24-12-16(25)18(27)19(28)17(26)15(23-22- 14-9-5-2-6-10-14)11-20-21-13-7-3-1-4-8-13/h1-11,16-19,21-22,24-28H,12H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "DYJQLKKHVVZAOP-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 { 13, 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 { 38817467, 10, -5 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C19H24N4O5" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 38841766, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "C1=CC=C(C=C1)NN=CC(=NNC2=CC=CC=C2)C(C(C(C(CO)O)O)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "C1=CC=C(C=C1)NN=CC(=NNC2=CC=CC=C2)C(C(C(C(CO)O)O)O)O" }, { 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 { 15, 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 { 38817467, 10, -5 } } }, count { heavy-atom 28, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 2, bond-chiral-def 0, bond-chiral-undef 2, isotope-atom 0, covalent-unit 1, tautomers 3 } }