PC-Compounds ::= { { id { id cid 68739465 }, 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, o, n, 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, 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, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 25, 25, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 30, 31, 31, 32, 32, 32 }, aid2 { 13, 24, 31, 32, 8, 9, 12, 10, 11, 13, 12, 21, 24, 27, 51, 10, 33, 34, 11, 35, 36, 37, 38, 39, 40, 15, 14, 16, 17, 18, 41, 19, 42, 23, 43, 20, 44, 22, 25, 21, 24, 45, 23, 26, 46, 29, 47, 30, 48, 28, 49, 50, 31, 52, 53, 30, 54, 55, 56, 57, 58, 59, 60 }, order { double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, 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 }, conformers { { x { { 132583, 10, -4 }, { 71962, 10, -4 }, { 2866, 10, -3 }, { 106603, 10, -4 }, { 123923, 10, -4 }, { 89282, 10, -4 }, { 63301, 10, -4 }, { 115263, 10, -4 }, { 106603, 10, -4 }, { 123923, 10, -4 }, { 115263, 10, -4 }, { 97942, 10, -4 }, { 132583, 10, -4 }, { 141244, 10, -4 }, { 97942, 10, -4 }, { 149904, 10, -4 }, { 141244, 10, -4 }, { 89282, 10, -4 }, { 158564, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 158564, 10, -4 }, { 149904, 10, -4 }, { 71962, 10, -4 }, { 167503, 10, -4 }, { 167503, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 176564, 10, -4 }, { 176564, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 119248, 10, -4 }, { 111278, 10, -4 }, { 100497, 10, -4 }, { 104482, 10, -4 }, { 130029, 10, -4 }, { 126044, 10, -4 }, { 111278, 10, -4 }, { 119248, 10, -4 }, { 103312, 10, -4 }, { 149904, 10, -4 }, { 135874, 10, -4 }, { 89282, 10, -4 }, { 75252, 10, -4 }, { 149904, 10, -4 }, { 167432, 10, -4 }, { 167432, 10, -4 }, { 58626, 10, -4 }, { 50656, 10, -4 }, { 63301, 10, -4 }, { 41996, 10, -4 }, { 49966, 10, -4 }, { 181922, 10, -4 }, { 181922, 10, -4 }, { 41306, 10, -4 }, { 33335, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 } }, y { { -275, 10, -2 }, { 275, 10, -2 }, { 125, 10, -2 }, { -25, 10, -2 }, { -125, 10, -2 }, { -25, 10, -2 }, { 125, 10, -2 }, { 25, 10, -2 }, { -125, 10, -2 }, { -25, 10, -2 }, { -175, 10, -2 }, { 25, 10, -2 }, { -175, 10, -2 }, { -125, 10, -2 }, { 125, 10, -2 }, { -175, 10, -2 }, { -25, 10, -2 }, { 175, 10, -2 }, { -125, 10, -2 }, { 125, 10, -2 }, { 25, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { 175, 10, -2 }, { -17847, 10, -4 }, { 2847, 10, -4 }, { 175, 10, -2 }, { 125, 10, -2 }, { -12708, 10, -4 }, { -2292, 10, -4 }, { 175, 10, -2 }, { 175, 10, -2 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { -11423, 10, -4 }, { -18326, 10, -4 }, { -3577, 10, -4 }, { 3326, 10, -4 }, { -2225, 10, -3 }, { -2225, 10, -3 }, { 156, 10, -2 }, { -237, 10, -2 }, { 6, 10, -2 }, { 237, 10, -2 }, { -6, 10, -2 }, { 87, 10, -2 }, { -24046, 10, -4 }, { 9046, 10, -4 }, { 2225, 10, -3 }, { 2225, 10, -3 }, { 63, 10, -2 }, { 7751, 10, -4 }, { 7751, 10, -4 }, { -15829, 10, -4 }, { 829, 10, -4 }, { 2225, 10, -3 }, { 2225, 10, -3 }, { 22869, 10, -4 }, { 206, 10, -2 }, { 12131, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 12, 14, 14, 15, 16, 17, 18, 19, 19, 20, 22, 22, 25, 26, 29 }, aid2 { 12, 21, 15, 16, 17, 18, 19, 23, 20, 22, 25, 21, 23, 26, 29, 30, 30 } } } } } }, 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 { 622, 10, 0 } }, { 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 1 }, { 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 7 }, { 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 '00000371E07BB0000000000000000000000000000000000000003C78 81000000000000C1D400001E00100000000C00E19A063FB0D3C81400A802337774008280293502 2009D8A13864D88860FAC0DD919421886A9602C8C9E71889C08EC0000200001000008000040000 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 "N-(3-methoxypropyl)-6-[4-(naphthalene-2-carbonyl)piperazin -1-yl]pyridine-3-carboxamide" }, { 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 "N-(3-methoxypropyl)-6-[4-[2-naphthalenyl(oxo)methyl]-1-pip erazinyl]-3-pyridinecarboxamide" }, { 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 "N-(3-methoxypropyl)-6-[4-(naphthalene-2-carbonyl)pi perazin-1-yl]pyridine-3-carboxamide" }, { 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 "N-(3-methoxypropyl)-6-[4-(naphthalene-2-carbonyl)piperazin -1-yl]pyridine-3-carboxamide" }, { 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 "N-(3-methoxypropyl)-6-(4-naphthalen-2-ylcarbonylpiperazin- 1-yl)pyridine-3-carboxamide" }, { 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 "N-(3-methoxypropyl)-6-[4-(2-naphthoyl)piperazino]nicotinam ide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C25H28N4O3/c1-32-16-4-11-26-24(30)22-9-10-23(27-1 8-22)28-12-14-29(15-13-28)25(31)21-8-7-19-5-2-3-6-20(19)17-21/h2-3,5-10,17-18H ,4,11-16H2,1H3,(H,26,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "VFTRVAKFIDISEN-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 { 3, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "432.21614077" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C25H28N4O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "432.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COCCCNC(=O)C1=CN=C(C=C1)N2CCN(CC2)C(=O)C3=CC4=CC=CC=C4C=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COCCCNC(=O)C1=CN=C(C=C1)N2CCN(CC2)C(=O)C3=CC4=CC=CC=C4C=C3" }, { 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 { 748, 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 "432.21614077" } }, count { heavy-atom 32, 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 } } }