PC-Compounds ::= { { id { id cid 20250610 }, 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, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75 }, element { o, o, n, c, c, c, c, c, c, c, c, c, c, 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, 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, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 20, 21, 21, 22, 22, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34 }, aid2 { 20, 23, 19, 27, 66, 5, 6, 35, 36, 7, 37, 38, 8, 39, 40, 9, 41, 42, 10, 43, 44, 11, 45, 46, 12, 47, 48, 13, 49, 50, 14, 51, 52, 15, 53, 54, 16, 55, 56, 17, 57, 58, 18, 59, 60, 19, 20, 24, 61, 62, 23, 21, 22, 25, 23, 26, 63, 64, 65, 28, 67, 29, 68, 30, 31, 29, 69, 70, 32, 71, 33, 72, 34, 73, 34, 74, 75 }, order { double, 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, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, 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, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75 }, conformers { { x { { 97942, 10, -4 }, { 97942, 10, -4 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 80622, 10, -4 }, { 3732, 10, -3 }, { 80622, 10, -4 }, { 2866, 10, -3 }, { 89282, 10, -4 }, { 2866, 10, -3 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 106603, 10, -4 }, { 97942, 10, -4 }, { 2, 10, 0 }, { 115542, 10, -4 }, { 115542, 10, -4 }, { 71962, 10, -4 }, { 124603, 10, -4 }, { 124603, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 48535, 10, -4 }, { 5252, 10, -3 }, { 69407, 10, -4 }, { 65422, 10, -4 }, { 60747, 10, -4 }, { 56762, 10, -4 }, { 57196, 10, -4 }, { 61181, 10, -4 }, { 39875, 10, -4 }, { 4386, 10, -3 }, { 78067, 10, -4 }, { 74082, 10, -4 }, { 52087, 10, -4 }, { 48101, 10, -4 }, { 65856, 10, -4 }, { 69841, 10, -4 }, { 31215, 10, -4 }, { 352, 10, -2 }, { 86728, 10, -4 }, { 82742, 10, -4 }, { 43426, 10, -4 }, { 39441, 10, -4 }, { 74516, 10, -4 }, { 78501, 10, -4 }, { 22554, 10, -4 }, { 2654, 10, -3 }, { 34766, 10, -4 }, { 30781, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 80622, 10, -4 }, { 11547, 10, -3 }, { 11547, 10, -3 }, { 12996, 10, -3 }, { 12996, 10, -3 }, { 77331, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 49272, 10, -4 }, { 49272, 10, -4 } }, y { { -275, 10, -2 }, { -675, 10, -2 }, { -575, 10, -2 }, { 75, 10, -2 }, { 25, 10, -2 }, { 175, 10, -2 }, { -75, 10, -2 }, { 225, 10, -2 }, { -125, 10, -2 }, { 325, 10, -2 }, { -225, 10, -2 }, { 375, 10, -2 }, { -275, 10, -2 }, { 475, 10, -2 }, { -375, 10, -2 }, { 525, 10, -2 }, { -425, 10, -2 }, { 625, 10, -2 }, { -525, 10, -2 }, { -375, 10, -2 }, { -425, 10, -2 }, { -525, 10, -2 }, { -575, 10, -2 }, { 675, 10, -2 }, { -37153, 10, -4 }, { -57847, 10, -4 }, { -525, 10, -2 }, { -42292, 10, -4 }, { -52708, 10, -4 }, { -425, 10, -2 }, { -575, 10, -2 }, { -375, 10, -2 }, { -525, 10, -2 }, { -425, 10, -2 }, { 8577, 10, -4 }, { 1674, 10, -4 }, { 1423, 10, -4 }, { 8326, 10, -4 }, { 16423, 10, -4 }, { 23326, 10, -4 }, { -6423, 10, -4 }, { -13326, 10, -4 }, { 23577, 10, -4 }, { 16674, 10, -4 }, { -13577, 10, -4 }, { -6674, 10, -4 }, { 31423, 10, -4 }, { 38326, 10, -4 }, { -21423, 10, -4 }, { -28326, 10, -4 }, { 38577, 10, -4 }, { 31674, 10, -4 }, { -28577, 10, -4 }, { -21674, 10, -4 }, { 46423, 10, -4 }, { 53326, 10, -4 }, { -36423, 10, -4 }, { -43326, 10, -4 }, { 53577, 10, -4 }, { 46674, 10, -4 }, { 61423, 10, -4 }, { 68326, 10, -4 }, { 72869, 10, -4 }, { 706, 10, -2 }, { 62131, 10, -4 }, { -637, 10, -2 }, { -30954, 10, -4 }, { -64046, 10, -4 }, { -39171, 10, -4 }, { -55829, 10, -4 }, { -394, 10, -2 }, { -637, 10, -2 }, { -313, 10, -2 }, { -556, 10, -2 }, { -394, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 21, 21, 22, 25, 26, 27, 27, 28, 30, 31, 32, 33 }, aid2 { 22, 25, 26, 28, 29, 30, 31, 29, 32, 33, 34, 34 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 646, 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 3 }, { 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 1 }, { 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 16 }, { 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 '00000371F07A30000000000000000000000000000000000000003060 80000000000000814000001E00100000000C0C81980032C082C000008802A45240008200002502 000888018064C8082032C095B1842108609000C8C9C71989C08E80000000001000000000000000 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-anilino-3-pentadecyl-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-anilino-3-pentadecylnaphthalene-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-anilino-3-pentadecylnaphthalene-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-anilino-3-pentadecylnaphthalene-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-pentadecyl-3-phenylazanyl-naphthalene-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-anilino-3-pentadecyl-1,4-naphthoquinone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C31H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-24-28 -29(32-25-20-15-14-16-21-25)31(34)27-23-19-18-22-26(27)30(28)33/h14-16,18-23,3 2H,2-13,17,24H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "XCSGEQWLWLDVRF-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 102, 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 "459.313729551" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C31H41NO2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "459.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCCCCCCCCCC1=C(C(=O)C2=CC=CC=C2C1=O)NC3=CC=CC=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCCCCCCCCCC1=C(C(=O)C2=CC=CC=C2C1=O)NC3=CC=CC=C3" }, { 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 { 462, 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 "459.313729551" } }, count { heavy-atom 34, 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 } } }