PC-Compounds ::= { { id { id cid 60575296 }, 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 }, element { 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, 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, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 21, 21, 22, 22, 22, 23, 24, 24, 25, 25, 26, 26, 26, 27, 27, 28 }, aid2 { 6, 12, 11, 20, 9, 10, 11, 13, 20, 40, 7, 8, 29, 9, 30, 31, 10, 32, 33, 34, 35, 36, 37, 13, 14, 16, 15, 21, 22, 17, 38, 19, 39, 18, 24, 20, 25, 23, 26, 23, 41, 42, 43, 44, 45, 27, 46, 28, 47, 48, 49, 50, 28, 51, 52 }, order { single, single, double, double, single, 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, double, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 63981, 10, -4 }, { 72641, 10, -4 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 72641, 10, -4 }, { 55321, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 55321, 10, -4 }, { 72641, 10, -4 }, { 4666, 10, -3 }, { 81301, 10, -4 }, { 38, 10, -1 }, { 38, 10, -1 }, { 89962, 10, -4 }, { 4666, 10, -3 }, { 81301, 10, -4 }, { 63981, 10, -4 }, { 89962, 10, -4 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 98622, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 6935, 10, -3 }, { 532, 10, -2 }, { 49215, 10, -4 }, { 78747, 10, -4 }, { 74762, 10, -4 }, { 49215, 10, -4 }, { 532, 10, -2 }, { 74762, 10, -4 }, { 78747, 10, -4 }, { 4666, 10, -3 }, { 81301, 10, -4 }, { 6069, 10, -3 }, { 81301, 10, -4 }, { 67081, 10, -4 }, { 58612, 10, -4 }, { 60881, 10, -4 }, { 95331, 10, -4 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 95522, 10, -4 }, { 103991, 10, -4 }, { 101722, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 } }, y { { 25, 10, -1 }, { -2, 10, 0 }, { -45, 10, -1 }, { -5, 10, -1 }, { -3, 10, 0 }, { 15, 10, -1 }, { 1, 10, 0 }, { 1, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { -15, 10, -1 }, { 3, 10, 0 }, { -2, 10, 0 }, { 4, 10, 0 }, { -15, 10, -1 }, { 25, 10, -1 }, { -2, 10, 0 }, { -3, 10, 0 }, { 3, 10, 0 }, { -35, 10, -1 }, { 45, 10, -1 }, { 45, 10, -1 }, { 4, 10, 0 }, { -14653, 10, -4 }, { -35347, 10, -4 }, { 25, 10, -1 }, { -19792, 10, -4 }, { -30208, 10, -4 }, { 181, 10, -2 }, { 15826, 10, -4 }, { 8923, 10, -4 }, { 8923, 10, -4 }, { 15826, 10, -4 }, { 1077, 10, -4 }, { -5826, 10, -4 }, { -5826, 10, -4 }, { 1077, 10, -4 }, { -88, 10, -2 }, { 188, 10, -2 }, { -331, 10, -2 }, { 512, 10, -2 }, { 50369, 10, -4 }, { 481, 10, -2 }, { 39631, 10, -4 }, { 431, 10, -2 }, { -8454, 10, -4 }, { -41546, 10, -4 }, { 19631, 10, -4 }, { 219, 10, -2 }, { 30369, 10, -4 }, { -16671, 10, -4 }, { -33329, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 12, 12, 13, 14, 15, 16, 17, 17, 18, 18, 19, 21, 24, 25, 27 }, aid2 { 13, 20, 14, 16, 15, 21, 17, 19, 18, 24, 20, 25, 23, 23, 27, 28, 28 } } } } } }, 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 { 623, 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 3 }, { 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 3 }, { 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 '00000371E07B30000000000000000000000000000000000000003C60 81000000000000814000001E00100000000C1CE19806320683C004008802255250008208002422 000888018E0CC80C663284B53B963928E6C61188A98798C8B08EC0000100001800008000020000 300000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-[4-(2,5-dimethylphenoxy)piperidine-1-carbonyl]-2H-isoqui nolin-1-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 "3-[[4-(2,5-dimethylphenoxy)-1-piperidinyl]-oxomethyl]-2H-i soquinolin-1-one" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-[4-(2,5-dimethylphenoxy)piperidine-1-carbonyl]-2H -isoquinolin-1-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-[4-(2,5-dimethylphenoxy)piperidine-1-carbonyl]-2H-isoqui nolin-1-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-[4-(2,5-dimethylphenoxy)piperidin-1-yl]carbonyl-2H-isoqu inolin-1-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-[4-(2,5-dimethylphenoxy)piperidine-1-carbonyl]isocarbost yril" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C23H24N2O3/c1-15-7-8-16(2)21(13-15)28-18-9-11-25( 12-10-18)23(27)20-14-17-5-3-4-6-19(17)22(26)24-20/h3-8,13-14,18H,9-12H2,1-2H3, (H,24,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "NFSAPZMFCDTZCT-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 { 4, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "376.17869263" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C23H24N2O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "376.4" }, { 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)OC2CCN(CC2)C(=O)C3=CC4=CC=CC=C4C(=O)N3" }, { 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)OC2CCN(CC2)C(=O)C3=CC4=CC=CC=C4C(=O)N3" }, { 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 { 586, 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 "376.17869263" } }, count { heavy-atom 28, 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 } } }