PC-Compounds ::= { { id { id cid 3237621 }, 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 }, element { o, o, o, o, o, o, 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, 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, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 11, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 29, 30, 32, 32, 32, 33, 33, 33, 34, 34, 34, 35, 35, 35 }, aid2 { 12, 17, 28, 32, 29, 33, 30, 34, 31, 35, 10, 17, 21, 12, 14, 15, 10, 11, 12, 36, 16, 37, 13, 38, 39, 17, 40, 41, 18, 42, 43, 19, 44, 45, 22, 23, 20, 46, 47, 20, 48, 49, 50, 51, 24, 25, 26, 52, 27, 53, 30, 54, 29, 55, 28, 56, 28, 57, 31, 31, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69 }, 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, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 10, top 11, bottom 12, below 36, parity any, type tetrahedral }, tetrahedral { center 10, above 7, top 9, bottom 16, below 37, parity any, type tetrahedral } }, 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 }, conformers { { x { { 45981, 10, -4 }, { 89282, 10, -4 }, { 2866, 10, -3 }, { 89282, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 2, 10, 0 }, { 97942, 10, -4 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 57932, 10, -4 }, { 68671, 10, -4 }, { 75947, 10, -4 }, { 67976, 10, -4 }, { 86728, 10, -4 }, { 82742, 10, -4 }, { 65422, 10, -4 }, { 69407, 10, -4 }, { 39875, 10, -4 }, { 4386, 10, -3 }, { 69407, 10, -4 }, { 65422, 10, -4 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 58626, 10, -4 }, { 50656, 10, -4 }, { 6001, 10, -3 }, { 45981, 10, -4 }, { 57932, 10, -4 }, { 85991, 10, -4 }, { 45981, 10, -4 }, { 31951, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 101042, 10, -4 }, { 103312, 10, -4 }, { 94842, 10, -4 }, { 48441, 10, -4 }, { 54641, 10, -4 }, { 60841, 10, -4 }, { 77522, 10, -4 }, { 85991, 10, -4 }, { 83722, 10, -4 } }, y { { 125, 10, -2 }, { -25, 10, -2 }, { -175, 10, -2 }, { -325, 10, -2 }, { -325, 10, -2 }, { -425, 10, -2 }, { -25, 10, -2 }, { 275, 10, -2 }, { 125, 10, -2 }, { 25, 10, -2 }, { 175, 10, -2 }, { 175, 10, -2 }, { 125, 10, -2 }, { 325, 10, -2 }, { 325, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { 425, 10, -2 }, { 425, 10, -2 }, { 475, 10, -2 }, { -125, 10, -2 }, { -125, 10, -2 }, { 25, 10, -2 }, { -175, 10, -2 }, { -175, 10, -2 }, { -175, 10, -2 }, { -25, 10, -2 }, { -125, 10, -2 }, { -275, 10, -2 }, { -275, 10, -2 }, { -325, 10, -2 }, { -125, 10, -2 }, { -275, 10, -2 }, { -425, 10, -2 }, { -475, 10, -2 }, { 94, 10, -2 }, { 56, 10, -2 }, { 2225, 10, -3 }, { 2225, 10, -3 }, { 11423, 10, -4 }, { 18326, 10, -4 }, { 26674, 10, -4 }, { 33577, 10, -4 }, { 33577, 10, -4 }, { 26674, 10, -4 }, { 41423, 10, -4 }, { 48326, 10, -4 }, { 48326, 10, -4 }, { 41423, 10, -4 }, { 5225, 10, -3 }, { 5225, 10, -3 }, { -156, 10, -2 }, { 87, 10, -2 }, { -144, 10, -2 }, { -144, 10, -2 }, { -237, 10, -2 }, { 6, 10, -2 }, { -7131, 10, -4 }, { -94, 10, -2 }, { -17869, 10, -4 }, { -32869, 10, -4 }, { -244, 10, -2 }, { -22131, 10, -4 }, { -425, 10, -2 }, { -487, 10, -2 }, { -425, 10, -2 }, { -52869, 10, -4 }, { -506, 10, -2 }, { -42131, 10, -4 } }, style { annotation { wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 10, 16, 16, 21, 21, 22, 23, 24, 25, 26, 27, 29, 30 }, aid2 { 12, 16, 22, 23, 24, 25, 26, 27, 30, 29, 28, 28, 31, 31 } } } } } }, 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 { 692, 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 6 }, { 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 0 }, { 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 '00000371F07B38000000000000000000000000000000000000003C78 81000000000000014000001E00000000000D2CC1980632C6830004008802255250008208002122 000888010EEC880D273AC4F19B84302A67C61DCAE807B8FBEF9E2040000A000040004080001400 008000000000000000'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-methoxyphenyl)-5-(piperidine-1-carbonyl)-1-(3,4,5-tri methoxyphenyl)piperidin-2-one" }, { 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-methoxyphenyl)-5-[oxo(1-piperidinyl)methyl]-1-(3,4,5- trimethoxyphenyl)-2-piperidinone" }, { 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-methoxyphenyl)-5-(piperidine-1-carbonyl)-1-(3,4,5-tri methoxyphenyl)piperidin-2-one" }, { 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-methoxyphenyl)-5-(piperidine-1-carbonyl)-1-(3,4,5-tri methoxyphenyl)piperidin-2-one" }, { 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-methoxyphenyl)-5-piperidin-1-ylcarbonyl-1-(3,4,5-trim ethoxyphenyl)piperidin-2-one" }, { 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-methoxyphenyl)-5-(piperidine-1-carbonyl)-1-(3,4,5-tri methoxyphenyl)-2-piperidone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C27H34N2O6/c1-32-20-10-8-18(9-11-20)25-21(27(31)2 8-14-6-5-7-15-28)12-13-24(30)29(25)19-16-22(33-2)26(35-4)23(17-19)34-3/h8-11,1 6-17,21,25H,5-7,12-15H2,1-4H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "QAICVUGPWYZAJL-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 { 31, 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 "482.24168681" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C27H34N2O6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "482.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COC1=CC=C(C=C1)C2C(CCC(=O)N2C3=CC(=C(C(=C3)OC)OC)OC)C(=O)N 4CCCCC4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COC1=CC=C(C=C1)C2C(CCC(=O)N2C3=CC(=C(C(=C3)OC)OC)OC)C(=O)N 4CCCCC4" }, { 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 { 775, 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 "482.24168681" } }, count { heavy-atom 35, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }