PC-Compounds ::= { { id { id cid 68738892 }, 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, 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, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 24, 24, 24, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 30, 30, 30 }, aid2 { 13, 25, 29, 30, 8, 9, 12, 10, 11, 13, 12, 20, 25, 27, 53, 10, 31, 32, 11, 33, 34, 35, 36, 37, 38, 15, 14, 16, 17, 18, 39, 21, 24, 23, 40, 19, 41, 20, 25, 42, 22, 43, 23, 26, 44, 45, 46, 47, 50, 51, 52, 28, 48, 49, 29, 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, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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 { { 63301, 10, -4 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 69407, 10, -4 }, { 65422, 10, -4 }, { 39875, 10, -4 }, { 4386, 10, -3 }, { 65422, 10, -4 }, { 69407, 10, -4 }, { 68671, 10, -4 }, { 5135, 10, -3 }, { 68671, 10, -4 }, { 40611, 10, -4 }, { 23291, 10, -4 }, { 3732, 10, -3 }, { 4352, 10, -3 }, { 3732, 10, -3 }, { 3112, 10, -3 }, { 61181, 10, -4 }, { 57196, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 68671, 10, -4 }, { 74082, 10, -4 }, { 78067, 10, -4 }, { 69841, 10, -4 }, { 65856, 10, -4 }, { 86822, 10, -4 }, { 80622, 10, -4 }, { 74422, 10, -4 } }, y { { -525, 10, -2 }, { 275, 10, -2 }, { 575, 10, -2 }, { -175, 10, -2 }, { -375, 10, -2 }, { -25, 10, -2 }, { 275, 10, -2 }, { -225, 10, -2 }, { -225, 10, -2 }, { -325, 10, -2 }, { -325, 10, -2 }, { -75, 10, -2 }, { -475, 10, -2 }, { -525, 10, -2 }, { -25, 10, -2 }, { -475, 10, -2 }, { -625, 10, -2 }, { 75, 10, -2 }, { 125, 10, -2 }, { 75, 10, -2 }, { -525, 10, -2 }, { -625, 10, -2 }, { -675, 10, -2 }, { -375, 10, -2 }, { 225, 10, -2 }, { -675, 10, -2 }, { 375, 10, -2 }, { 425, 10, -2 }, { 525, 10, -2 }, { 675, 10, -2 }, { -16674, 10, -4 }, { -23577, 10, -4 }, { -23577, 10, -4 }, { -16674, 10, -4 }, { -31423, 10, -4 }, { -38326, 10, -4 }, { -38326, 10, -4 }, { -31423, 10, -4 }, { -56, 10, -2 }, { -656, 10, -2 }, { 106, 10, -2 }, { 106, 10, -2 }, { -494, 10, -2 }, { -737, 10, -2 }, { -375, 10, -2 }, { -313, 10, -2 }, { -375, 10, -2 }, { 43326, 10, -4 }, { 36423, 10, -4 }, { -62131, 10, -4 }, { -706, 10, -2 }, { -72869, 10, -4 }, { 244, 10, -2 }, { 36674, 10, -4 }, { 43577, 10, -4 }, { 58326, 10, -4 }, { 51423, 10, -4 }, { 675, 10, -2 }, { 737, 10, -2 }, { 675, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 12, 14, 14, 15, 16, 17, 18, 19, 21, 22 }, aid2 { 12, 20, 15, 16, 17, 18, 21, 23, 19, 20, 22, 23 } } } } } }, 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 { 565, 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 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 7 }, { 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 '00000371E07BB0000000000000000000000000000000000000003C58 8000000000000001C000001E00100000000C00E19A063FB093C81400A802337774008280293502 2009D8A13864D88860FAC0DD919421886A9602C8C9E71889C08EC0000200001000008000040000 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 "6-[4-(2,4-dimethylbenzoyl)piperazin-1-yl]-N-(3-methoxyprop yl)pyridine-3-carboxamide" }, { 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 "6-[4-[(2,4-dimethylphenyl)-oxomethyl]-1-piperazinyl]-N-(3- methoxypropyl)-3-pyridinecarboxamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6-[4-(2,4-dimethylbenzoyl)piperazin-1-yl]-N-(3-meth oxypropyl)pyridine-3-carboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6-[4-(2,4-dimethylbenzoyl)piperazin-1-yl]-N-(3-methoxyprop yl)pyridine-3-carboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6-[4-(2,4-dimethylphenyl)carbonylpiperazin-1-yl]-N-(3-meth oxypropyl)pyridine-3-carboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6-[4-(2,4-dimethylbenzoyl)piperazino]-N-(3-methoxypropyl)n icotinamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C23H30N4O3/c1-17-5-7-20(18(2)15-17)23(29)27-12-10 -26(11-13-27)21-8-6-19(16-25-21)22(28)24-9-4-14-30-3/h5-8,15-16H,4,9-14H2,1-3H 3,(H,24,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "RFVTYKBEQJPESR-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 { 25, 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 "410.23179083" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C23H30N4O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "410.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=CC(=C(C=C1)C(=O)N2CCN(CC2)C3=NC=C(C=C3)C(=O)NCCCOC)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=CC(=C(C=C1)C(=O)N2CCN(CC2)C3=NC=C(C=C3)C(=O)NCCCOC)C" }, { 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 { 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 "410.23179083" } }, count { heavy-atom 30, 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 } } }