PC-Compounds ::= { { id { id cid 3698672 }, 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 }, element { o, o, n, n, 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, 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, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 24, 25, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32 }, aid2 { 13, 15, 6, 7, 11, 12, 18, 44, 33, 59, 60, 8, 34, 35, 9, 36, 37, 10, 38, 39, 10, 40, 41, 42, 43, 12, 13, 15, 14, 16, 17, 16, 19, 20, 45, 22, 23, 21, 46, 21, 47, 48, 25, 49, 26, 50, 25, 26, 27, 51, 52, 28, 53, 54, 29, 30, 31, 55, 32, 56, 33, 57, 33, 58 }, 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, double, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 77331, 10, -4 }, { 77331, 10, -4 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 25369, 10, -4 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 68671, 10, -4 }, { 68671, 10, -4 }, { 77331, 10, -4 }, { 85991, 10, -4 }, { 77331, 10, -4 }, { 85991, 10, -4 }, { 94931, 10, -4 }, { 6001, 10, -3 }, { 94931, 10, -4 }, { 103991, 10, -4 }, { 103991, 10, -4 }, { 5135, 10, -3 }, { 68671, 10, -4 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 68671, 10, -4 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 3403, 10, -3 }, { 66116, 10, -4 }, { 62131, 10, -4 }, { 47365, 10, -4 }, { 55335, 10, -4 }, { 55335, 10, -4 }, { 47365, 10, -4 }, { 36584, 10, -4 }, { 40569, 10, -4 }, { 40569, 10, -4 }, { 36584, 10, -4 }, { 54641, 10, -4 }, { 94859, 10, -4 }, { 94859, 10, -4 }, { 109349, 10, -4 }, { 109349, 10, -4 }, { 45981, 10, -4 }, { 7404, 10, -3 }, { 45981, 10, -4 }, { 7404, 10, -3 }, { 62131, 10, -4 }, { 66116, 10, -4 }, { 5672, 10, -3 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 2866, 10, -3 }, { 25369, 10, -4 }, { 2, 10, 0 } }, y { { 456, 10, -2 }, { 56, 10, -2 }, { 356, 10, -2 }, { 156, 10, -2 }, { -444, 10, -2 }, { 456, 10, -2 }, { 306, 10, -2 }, { 506, 10, -2 }, { 356, 10, -2 }, { 456, 10, -2 }, { 306, 10, -2 }, { 206, 10, -2 }, { 356, 10, -2 }, { 306, 10, -2 }, { 156, 10, -2 }, { 206, 10, -2 }, { 35947, 10, -4 }, { 56, 10, -2 }, { 15253, 10, -4 }, { 30808, 10, -4 }, { 20392, 10, -4 }, { 6, 10, -2 }, { 6, 10, -2 }, { -144, 10, -2 }, { -94, 10, -2 }, { -94, 10, -2 }, { -244, 10, -2 }, { -294, 10, -2 }, { -394, 10, -2 }, { -244, 10, -2 }, { -444, 10, -2 }, { -294, 10, -2 }, { -394, 10, -2 }, { 44523, 10, -4 }, { 51426, 10, -4 }, { 2585, 10, -3 }, { 2585, 10, -3 }, { 5535, 10, -3 }, { 5535, 10, -3 }, { 36677, 10, -4 }, { 29774, 10, -4 }, { 51426, 10, -4 }, { 44523, 10, -4 }, { 187, 10, -2 }, { 42146, 10, -4 }, { 9054, 10, -4 }, { 33929, 10, -4 }, { 17271, 10, -4 }, { 37, 10, -2 }, { 37, 10, -2 }, { -125, 10, -2 }, { -125, 10, -2 }, { -30226, 10, -4 }, { -23323, 10, -4 }, { -425, 10, -2 }, { -182, 10, -2 }, { -506, 10, -2 }, { -263, 10, -2 }, { -506, 10, -2 }, { -413, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 14, 14, 16, 17, 18, 18, 19, 20, 22, 23, 24, 24, 28, 28, 29, 30, 31, 32 }, aid2 { 16, 17, 19, 20, 22, 23, 21, 21, 25, 26, 25, 26, 29, 30, 31, 32, 33, 33 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 74, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 5 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value binary '00000371E07B30000000000000000000000000000000000000003C60 C1020000000000815000001E00100000000C0CC1980430C083C000008802A45240008200002502 000888018864C8082032C095B1842108609000C8C9C71989C08E88000000001000001000000000 200000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[4-[(4-aminophenyl)methyl]anilino]-3-(1-piperidyl)naphth alene-1,4-dione" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[4-[(4-aminophenyl)methyl]anilino]-3-(1-piperidinyl)naph thalene-1,4-dione" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[4-[(4-aminophenyl)methyl]anilino]-3-piperidin-1-ylnapht halene-1,4-dione" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[4-[(4-aminophenyl)methyl]anilino]-3-piperidin-1-ylnapht halene-1,4-dione" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[[4-[(4-aminophenyl)methyl]phenyl]amino]-3-piperidin-1-y l-naphthalene-1,4-dione" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[4-(4-aminobenzyl)anilino]-3-piperidino-1,4-naphthoquino ne" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C28H27N3O2/c29-21-12-8-19(9-13-21)18-20-10-14-22( 15-11-20)30-25-26(31-16-4-1-5-17-31)28(33)24-7-3-2-6-23(24)27(25)32/h2-3,6-15, 30H,1,4-5,16-18,29H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "XPJRZJVEPMVSFQ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 56, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "437.21032711" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C28H27N3O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "437.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CCN(CC1)C2=C(C(=O)C3=CC=CC=C3C2=O)NC4=CC=C(C=C4)CC5=CC=C (C=C5)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CCN(CC1)C2=C(C(=O)C3=CC=CC=C3C2=O)NC4=CC=C(C=C4)CC5=CC=C (C=C5)N" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 754, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "437.21032711" } }, count { heavy-atom 33, 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 } } }