PC-Compounds ::= { { id { id cid 55985910 }, 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 { cl, 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, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 29, 29, 30, 30, 31, 31, 32 }, aid2 { 28, 13, 21, 10, 12, 18, 13, 14, 15, 16, 17, 19, 21, 27, 58, 9, 10, 13, 33, 11, 34, 35, 36, 37, 12, 38, 39, 40, 41, 16, 42, 43, 17, 44, 45, 46, 47, 48, 49, 20, 50, 51, 21, 52, 53, 22, 23, 24, 54, 25, 55, 26, 56, 26, 57, 59, 28, 29, 30, 31, 60, 32, 61, 32, 62, 63 }, order { single, 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, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 8, above 9, top 10, bottom 13, below 33, 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 }, conformers { { x { { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 97942, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 57932, 10, -4 }, { 75947, 10, -4 }, { 67976, 10, -4 }, { 57196, 10, -4 }, { 61181, 10, -4 }, { 86728, 10, -4 }, { 82742, 10, -4 }, { 82742, 10, -4 }, { 86728, 10, -4 }, { 39875, 10, -4 }, { 4386, 10, -3 }, { 65422, 10, -4 }, { 69407, 10, -4 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 69407, 10, -4 }, { 65422, 10, -4 }, { 65856, 10, -4 }, { 69841, 10, -4 }, { 60747, 10, -4 }, { 56762, 10, -4 }, { 75252, 10, -4 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 103312, 10, -4 }, { 5135, 10, -3 }, { 103312, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 } }, y { { 625, 10, -2 }, { -175, 10, -2 }, { 275, 10, -2 }, { -325, 10, -2 }, { -25, 10, -2 }, { 175, 10, -2 }, { 425, 10, -2 }, { -175, 10, -2 }, { -125, 10, -2 }, { -275, 10, -2 }, { -175, 10, -2 }, { -275, 10, -2 }, { -125, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { 125, 10, -2 }, { 125, 10, -2 }, { -425, 10, -2 }, { 275, 10, -2 }, { -475, 10, -2 }, { 325, 10, -2 }, { -575, 10, -2 }, { -425, 10, -2 }, { -625, 10, -2 }, { -475, 10, -2 }, { -575, 10, -2 }, { 475, 10, -2 }, { 575, 10, -2 }, { 425, 10, -2 }, { 625, 10, -2 }, { 475, 10, -2 }, { 575, 10, -2 }, { -206, 10, -2 }, { -7751, 10, -4 }, { -7751, 10, -4 }, { -26423, 10, -4 }, { -33326, 10, -4 }, { -18577, 10, -4 }, { -11674, 10, -4 }, { -33326, 10, -4 }, { -26423, 10, -4 }, { 3577, 10, -4 }, { -3326, 10, -4 }, { -3326, 10, -4 }, { 3577, 10, -4 }, { 18326, 10, -4 }, { 11423, 10, -4 }, { 11423, 10, -4 }, { 18326, 10, -4 }, { -41423, 10, -4 }, { -48326, 10, -4 }, { 26423, 10, -4 }, { 33326, 10, -4 }, { -606, 10, -2 }, { -363, 10, -2 }, { -687, 10, -2 }, { -444, 10, -2 }, { 456, 10, -2 }, { -606, 10, -2 }, { 363, 10, -2 }, { 687, 10, -2 }, { 444, 10, -2 }, { 606, 10, -2 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 20, 20, 22, 23, 24, 25, 27, 27, 28, 29, 30, 31 }, aid2 { 13, 22, 23, 24, 25, 26, 26, 28, 29, 30, 31, 32, 32 } } } } } }, 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 { 619, 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 4 }, { 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 6 }, { 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 '00000371E07BB0000400000000000000000000000000000000003C78 81000000000000014000001E02100000000D0AC1982430C083C000008802255250008200002107 0008880188668808603AC1D3B1D42008609600C8C8071881000E00000000000000100000000000 000020000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[4-(1-benzylpiperidine-3-carbonyl)piperazin-1-yl]-N-(2-c hlorophenyl)acetamide" }, { 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 "N-(2-chlorophenyl)-2-[4-[oxo-[1-(phenylmethyl)-3-piperidin yl]methyl]-1-piperazinyl]acetamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[4-(1-benzylpiperidine-3-carbonyl)piperazin-1-yl]-N-(2-chlorophenyl)acetamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[4-(1-benzylpiperidine-3-carbonyl)piperazin-1-yl]-N-(2-c hlorophenyl)acetamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(2-chlorophenyl)-2-[4-[1-(phenylmethyl)piperidin-3-yl]ca rbonylpiperazin-1-yl]ethanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[4-(1-benzylnipecotoyl)piperazino]-N-(2-chlorophenyl)ace tamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C25H31ClN4O2/c26-22-10-4-5-11-23(22)27-24(31)19-2 8-13-15-30(16-14-28)25(32)21-9-6-12-29(18-21)17-20-7-2-1-3-8-20/h1-5,7-8,10-11 ,21H,6,9,12-19H2,(H,27,31)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "GTWBWYZLDNMQDJ-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 "454.2135539" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C25H31ClN4O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "455.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1CC(CN(C1)CC2=CC=CC=C2)C(=O)N3CCN(CC3)CC(=O)NC4=CC=CC=C4Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1CC(CN(C1)CC2=CC=CC=C2)C(=O)N3CCN(CC3)CC(=O)NC4=CC=CC=C4Cl" }, { 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 { 559, 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 "454.2135539" } }, count { heavy-atom 32, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }