PC-Compounds ::= { { id { id cid 10756719 }, 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 }, element { o, o, n, n, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 15, 15, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 14, 16, 7, 9, 29, 8, 10, 32, 17, 44, 45, 7, 8, 23, 24, 25, 26, 27, 28, 11, 14, 12, 30, 31, 16, 18, 17, 33, 34, 14, 15, 19, 16, 20, 35, 36, 37, 38, 39, 21, 40, 22, 41, 22, 42, 43 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 111972, 10, -4 }, { 111972, 10, -4 }, { 94651, 10, -4 }, { 6001, 10, -3 }, { 25369, 10, -4 }, { 77331, 10, -4 }, { 85991, 10, -4 }, { 68671, 10, -4 }, { 103312, 10, -4 }, { 5135, 10, -3 }, { 103312, 10, -4 }, { 4269, 10, -3 }, { 120632, 10, -4 }, { 111972, 10, -4 }, { 120632, 10, -4 }, { 111972, 10, -4 }, { 3403, 10, -3 }, { 94651, 10, -4 }, { 129572, 10, -4 }, { 129572, 10, -4 }, { 138632, 10, -4 }, { 138632, 10, -4 }, { 73346, 10, -4 }, { 81316, 10, -4 }, { 89976, 10, -4 }, { 82006, 10, -4 }, { 72656, 10, -4 }, { 64685, 10, -4 }, { 94651, 10, -4 }, { 55335, 10, -4 }, { 47365, 10, -4 }, { 6001, 10, -3 }, { 38705, 10, -4 }, { 46675, 10, -4 }, { 38015, 10, -4 }, { 30044, 10, -4 }, { 97751, 10, -4 }, { 89282, 10, -4 }, { 91551, 10, -4 }, { 1295, 10, -2 }, { 1295, 10, -2 }, { 14399, 10, -3 }, { 14399, 10, -3 }, { 2, 10, 0 }, { 25369, 10, -4 } }, y { { -2, 10, 0 }, { 2, 10, 0 }, { -1, 10, 0 }, { -1, 10, 0 }, { -1, 10, 0 }, { -1, 10, 0 }, { -5, 10, -1 }, { -5, 10, -1 }, { -5, 10, -1 }, { -5, 10, -1 }, { 5, 10, -1 }, { -1, 10, 0 }, { -5, 10, -1 }, { -1, 10, 0 }, { 5, 10, -1 }, { 1, 10, 0 }, { -5, 10, -1 }, { 1, 10, 0 }, { -10347, 10, -4 }, { 10347, 10, -4 }, { -5208, 10, -4 }, { 5208, 10, -4 }, { -1475, 10, -3 }, { -1475, 10, -3 }, { -251, 10, -4 }, { -251, 10, -4 }, { -251, 10, -4 }, { -251, 10, -4 }, { -162, 10, -2 }, { -251, 10, -4 }, { -251, 10, -4 }, { -162, 10, -2 }, { -1475, 10, -3 }, { -1475, 10, -3 }, { -251, 10, -4 }, { -251, 10, -4 }, { 15369, 10, -4 }, { 131, 10, -2 }, { 4631, 10, -4 }, { -16546, 10, -4 }, { 16546, 10, -4 }, { -8329, 10, -4 }, { 8329, 10, -4 }, { -69, 10, -2 }, { -162, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 13, 13, 15, 19, 20, 21 }, aid2 { 15, 19, 20, 21, 22, 22 } } } } } }, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 445, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 3 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 8 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07B30000000000000000000000000000000000000003040 00000000000000810000001E00100000000C0CC19804320082C000008802A45240000200002400 000888818800C808203280D5318421002090008889C71989808E80000000001000000000000000 200000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[3-(3-aminopropylamino)propylamino]-3-methyl-naphthalene -1,4-dione" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[3-(3-aminopropylamino)propylamino]-3-methylnaphthalene- 1,4-dione" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[3-(3-aminopropylamino)propylamino]-3-methylnaphthalene- 1,4-dione" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[3-(3-aminopropylamino)propylamino]-3-methylnaphthalene- 1,4-dione" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[3-(3-azanylpropylamino)propylamino]-3-methyl-naphthalen e-1,4-dione" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[3-(3-aminopropylamino)propylamino]-3-methyl-1,4-naphtho quinone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C17H23N3O2/c1-12-15(20-11-5-10-19-9-4-8-18)17(22) 14-7-3-2-6-13(14)16(12)21/h2-3,6-7,19-20H,4-5,8-11,18H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "KSMIGZMIJYFJHP-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 19, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "301.17902698" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C17H23N3O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "301.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=C(C(=O)C2=CC=CC=C2C1=O)NCCCNCCCN" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=C(C(=O)C2=CC=CC=C2C1=O)NCCCNCCCN" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 842, 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 "301.17902698" } }, count { heavy-atom 22, 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 -1 } } }