PC-Compounds ::= { { id { id cid 68737389 }, 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 }, 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, 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 } }, 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, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 26, 26, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 31, 32, 32, 33, 33, 33 }, aid2 { 12, 25, 32, 33, 8, 9, 12, 10, 11, 13, 13, 21, 25, 28, 54, 10, 34, 35, 11, 36, 37, 38, 39, 40, 41, 14, 16, 15, 42, 43, 17, 19, 18, 44, 22, 45, 20, 46, 24, 47, 21, 25, 48, 23, 26, 24, 27, 49, 30, 50, 31, 51, 29, 52, 53, 32, 55, 56, 31, 57, 58, 59, 60, 61, 62, 63 }, 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, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, double, 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, 61, 62, 63 }, conformers { { x { { 132583, 10, -4 }, { 71962, 10, -4 }, { 2866, 10, -3 }, { 123923, 10, -4 }, { 106603, 10, -4 }, { 89282, 10, -4 }, { 63301, 10, -4 }, { 123923, 10, -4 }, { 115263, 10, -4 }, { 115263, 10, -4 }, { 106603, 10, -4 }, { 132583, 10, -4 }, { 97942, 10, -4 }, { 141244, 10, -4 }, { 149904, 10, -4 }, { 97942, 10, -4 }, { 158564, 10, -4 }, { 89282, 10, -4 }, { 149904, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 167224, 10, -4 }, { 167224, 10, -4 }, { 158564, 10, -4 }, { 71962, 10, -4 }, { 176164, 10, -4 }, { 176164, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 185224, 10, -4 }, { 185224, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 126044, 10, -4 }, { 130029, 10, -4 }, { 119248, 10, -4 }, { 111278, 10, -4 }, { 111278, 10, -4 }, { 119248, 10, -4 }, { 104482, 10, -4 }, { 100497, 10, -4 }, { 137258, 10, -4 }, { 145229, 10, -4 }, { 103312, 10, -4 }, { 158564, 10, -4 }, { 89282, 10, -4 }, { 144534, 10, -4 }, { 75252, 10, -4 }, { 158564, 10, -4 }, { 176092, 10, -4 }, { 176092, 10, -4 }, { 50656, 10, -4 }, { 58626, 10, -4 }, { 63301, 10, -4 }, { 49966, 10, -4 }, { 41996, 10, -4 }, { 190582, 10, -4 }, { 190582, 10, -4 }, { 33335, 10, -4 }, { 41306, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 } }, y { { 24827, 10, -4 }, { -30173, 10, -4 }, { -15173, 10, -4 }, { 9827, 10, -4 }, { -173, 10, -4 }, { -173, 10, -4 }, { -15173, 10, -4 }, { -173, 10, -4 }, { 14827, 10, -4 }, { -5173, 10, -4 }, { 9827, 10, -4 }, { 14827, 10, -4 }, { -5173, 10, -4 }, { 9827, 10, -4 }, { 14827, 10, -4 }, { -15173, 10, -4 }, { 9827, 10, -4 }, { -20173, 10, -4 }, { 24827, 10, -4 }, { -15173, 10, -4 }, { -5173, 10, -4 }, { 14827, 10, -4 }, { 24827, 10, -4 }, { 29827, 10, -4 }, { -20173, 10, -4 }, { 948, 10, -3 }, { 30173, 10, -4 }, { -20173, 10, -4 }, { -15173, 10, -4 }, { 14619, 10, -4 }, { 25035, 10, -4 }, { -20173, 10, -4 }, { -20173, 10, -4 }, { -5999, 10, -4 }, { 903, 10, -4 }, { 19576, 10, -4 }, { 19576, 10, -4 }, { -9923, 10, -4 }, { -9923, 10, -4 }, { 15653, 10, -4 }, { 875, 10, -3 }, { 5077, 10, -4 }, { 5077, 10, -4 }, { -18273, 10, -4 }, { 3627, 10, -4 }, { -26373, 10, -4 }, { 27927, 10, -4 }, { -2073, 10, -4 }, { 36027, 10, -4 }, { 328, 10, -3 }, { 36373, 10, -4 }, { -24923, 10, -4 }, { -24923, 10, -4 }, { -8973, 10, -4 }, { -10424, 10, -4 }, { -10424, 10, -4 }, { 11498, 10, -4 }, { 28156, 10, -4 }, { -24923, 10, -4 }, { -24923, 10, -4 }, { -14804, 10, -4 }, { -23273, 10, -4 }, { -25543, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 13, 15, 15, 16, 17, 18, 19, 20, 22, 22, 23, 23, 26, 27, 30 }, aid2 { 13, 21, 16, 17, 19, 18, 22, 20, 24, 21, 23, 26, 24, 27, 30, 31, 31 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 637, 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 "2021.05.07" }, 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 "2021.05.07" }, 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 "2021.05.07" }, value ival 8 }, { 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 "2021.05.07" }, 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 "2021.05.07" }, value sval "N-(3-methoxypropyl)-6-[4-[2-(2-naphthyl)acetyl]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 "2021.05.07" }, value sval "N-(3-methoxypropyl)-6-[4-[2-(2-naphthalenyl)-1-oxoethyl]-1 -piperazinyl]-3-pyridinecarboxamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-(3-methoxypropyl)-6-[4-(2-naphthalen-2-ylacetyl)p iperazin-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 "2021.05.07" }, value sval "N-(3-methoxypropyl)-6-[4-(2-naphthalen-2-ylacetyl)piperazi n-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 "2021.05.07" }, value sval "N-(3-methoxypropyl)-6-[4-(2-naphthalen-2-ylethanoyl)pipera zin-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 "2021.05.07" }, value sval "N-(3-methoxypropyl)-6-[4-[2-(2-naphthyl)acetyl]piperazino] nicotinamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C26H30N4O3/c1-33-16-4-11-27-26(32)23-9-10-24(28-1 9-23)29-12-14-30(15-13-29)25(31)18-20-7-8-21-5-2-3-6-22(21)17-20/h2-3,5-10,17, 19H,4,11-16,18H2,1H3,(H,27,32)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "IBDFDSWZQWXOOO-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 29, 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 "446.23179083" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C26H30N4O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "446.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COCCCNC(=O)C1=CN=C(C=C1)N2CCN(CC2)C(=O)CC3=CC4=CC=CC=C4C=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COCCCNC(=O)C1=CN=C(C=C1)N2CCN(CC2)C(=O)CC3=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 "2021.05.07" }, value fval { 748, 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 "446.23179083" } }, 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 } } }