PC-Compound ::= { id { id cid 744464 }, 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 }, element { n, n, 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, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 13, 14, 17, 15, 16, 18, 17, 18, 18, 19, 17, 19, 19, 20, 46, 9, 10, 26, 27, 11, 12, 28, 29, 14, 30, 31, 13, 32, 33, 16, 34, 35, 15, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 21, 22, 23, 47, 24, 48, 25, 49, 25, 50, 51 }, order { single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, 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 }, conformers { { x { { 80622, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 97942, 10, -4 }, { 63301, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 100063, 10, -4 }, { 104048, 10, -4 }, { 67287, 10, -4 }, { 59316, 10, -4 }, { 104048, 10, -4 }, { 100063, 10, -4 }, { 85297, 10, -4 }, { 93267, 10, -4 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 78067, 10, -4 }, { 74082, 10, -4 }, { 74516, 10, -4 }, { 78501, 10, -4 }, { 93267, 10, -4 }, { 85297, 10, -4 }, { 74082, 10, -4 }, { 78067, 10, -4 }, { 48535, 10, -4 }, { 5252, 10, -3 }, { 45981, 10, -4 }, { 4269, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 } }, y { { -175, 10, -2 }, { 125, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { -175, 10, -2 }, { -175, 10, -2 }, { -275, 10, -2 }, { 325, 10, -2 }, { -175, 10, -2 }, { -325, 10, -2 }, { 275, 10, -2 }, { 275, 10, -2 }, { -275, 10, -2 }, { -125, 10, -2 }, { 175, 10, -2 }, { 175, 10, -2 }, { -125, 10, -2 }, { 25, 10, -2 }, { -125, 10, -2 }, { -125, 10, -2 }, { -25, 10, -2 }, { -175, 10, -2 }, { 25, 10, -2 }, { -125, 10, -2 }, { -25, 10, -2 }, { -33326, 10, -4 }, { -26423, 10, -4 }, { 3725, 10, -3 }, { 3725, 10, -3 }, { -18577, 10, -4 }, { -11674, 10, -4 }, { -3725, 10, -3 }, { -3725, 10, -3 }, { 33326, 10, -4 }, { 26423, 10, -4 }, { 26423, 10, -4 }, { 33326, 10, -4 }, { -26423, 10, -4 }, { -33326, 10, -4 }, { -7751, 10, -4 }, { -7751, 10, -4 }, { 11674, 10, -4 }, { 18577, 10, -4 }, { 18577, 10, -4 }, { 11674, 10, -4 }, { -237, 10, -2 }, { 6, 10, -2 }, { -237, 10, -2 }, { 87, 10, -2 }, { -156, 10, -2 }, { 6, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 4, 4, 5, 5, 20, 20, 21, 22, 23, 24 }, aid2 { 17, 18, 18, 19, 17, 19, 21, 22, 23, 24, 25, 25 } } } } } }, 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 "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 361, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value binary '00000371E07B80000000000000000000000000000000000000003C58B1 00000000000001C000001C00100000000808C1100431D087C81000A00024426400820009210280 098800086488882822C09991842008689002C8C827100000000000000000000000000000000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N-phenyl-4,6-bis(1-piperidyl)-1,3,5-triazin-2-amine" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N-phenyl-4,6-bis(1-piperidinyl)-1,3,5-triazin-2-amine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N-phenyl-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N-phenyl-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "(4,6-dipiperidino-s-triazin-2-yl)-phenyl-amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C19H26N6/c1-4-10-16(11-5-1)20-17-21-18(24-12-6-2-7- 13-24)23-19(22-17)25-14-8-3-9-15-25/h1,4-5,10-11H,2-3,6-9,12-15H2,(H,20,21,22, 23)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "UMVZIYQNOLOHNI-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.05.21" }, value fval { 45, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 338221895, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C19H26N6" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 33844994, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "C1CCN(CC1)C2=NC(=NC(=N2)NC3=CC=CC=C3)N4CCCCC4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "C1CCN(CC1)C2=NC(=NC(=N2)NC3=CC=CC=C3)N4CCCCC4" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 572, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 338221895, 10, -6 } } }, count { heavy-atom 25, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } }