PC-Compound ::= { id { id cid 56433547 }, 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 }, element { cl, 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, 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, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 20, 20, 22, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 27, 28, 29, 29, 30 }, aid2 { 28, 14, 19, 21, 11, 13, 19, 15, 16, 21, 17, 18, 23, 14, 20, 48, 10, 11, 14, 31, 12, 32, 33, 34, 35, 13, 36, 37, 38, 39, 17, 40, 41, 18, 42, 43, 44, 45, 46, 47, 22, 21, 49, 50, 24, 51, 52, 25, 26, 27, 53, 54, 28, 55, 29, 56, 57, 58, 59, 30, 30, 60, 61 }, order { single, double, 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, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 9, above 10, top 11, bottom 14, below 31, 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 }, conformers { { x { { 2, 10, 0 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 6001, 10, -3 }, { 65422, 10, -4 }, { 69407, 10, -4 }, { 39875, 10, -4 }, { 4386, 10, -3 }, { 69407, 10, -4 }, { 65422, 10, -4 }, { 58626, 10, -4 }, { 50656, 10, -4 }, { 52087, 10, -4 }, { 48101, 10, -4 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 22554, 10, -4 }, { 2654, 10, -3 }, { 40611, 10, -4 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 43426, 10, -4 }, { 39441, 10, -4 }, { 22554, 10, -4 }, { 2654, 10, -3 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 3486, 10, -3 }, { 2866, 10, -3 }, { 2246, 10, -3 }, { 5135, 10, -3 }, { 3732, 10, -3 } }, y { { -675, 10, -2 }, { 75, 10, -2 }, { 375, 10, -2 }, { -25, 10, -2 }, { 375, 10, -2 }, { -175, 10, -2 }, { -375, 10, -2 }, { 75, 10, -2 }, { 225, 10, -2 }, { 275, 10, -2 }, { 275, 10, -2 }, { 375, 10, -2 }, { 425, 10, -2 }, { 125, 10, -2 }, { -225, 10, -2 }, { -225, 10, -2 }, { -325, 10, -2 }, { -325, 10, -2 }, { 425, 10, -2 }, { -25, 10, -2 }, { -75, 10, -2 }, { 525, 10, -2 }, { -475, 10, -2 }, { 575, 10, -2 }, { -525, 10, -2 }, { -525, 10, -2 }, { 675, 10, -2 }, { -625, 10, -2 }, { -625, 10, -2 }, { -675, 10, -2 }, { 194, 10, -2 }, { 21674, 10, -4 }, { 28577, 10, -4 }, { 28577, 10, -4 }, { 21674, 10, -4 }, { 36423, 10, -4 }, { 43326, 10, -4 }, { 4725, 10, -3 }, { 4725, 10, -3 }, { -23577, 10, -4 }, { -16674, 10, -4 }, { -16674, 10, -4 }, { -23577, 10, -4 }, { -38326, 10, -4 }, { -31423, 10, -4 }, { -31423, 10, -4 }, { -38326, 10, -4 }, { 106, 10, -2 }, { -8326, 10, -4 }, { -1423, 10, -4 }, { 51423, 10, -4 }, { 58326, 10, -4 }, { 58577, 10, -4 }, { 51674, 10, -4 }, { -494, 10, -2 }, { -494, 10, -2 }, { 675, 10, -2 }, { 737, 10, -2 }, { 675, 10, -2 }, { -656, 10, -2 }, { -737, 10, -2 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 23, 23, 25, 26, 28, 29 }, aid2 { 14, 25, 26, 28, 29, 30, 30 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.09.13" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 609, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 6 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value binary '00000371E07BB0000400000000000000000000000000000000003C5880 000000000000010000001E02100000000D0AC1902432C083C00000880025525000820000210700 08888188668808603AC1D3B1942008609600C8C8071801000C0000000002000000000000000400 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "1-butanoyl-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxo-eth yl]piperidine-3-carboxamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "N-[2-[4-(3-chlorophenyl)-1-piperazinyl]-2-oxoethyl]-1-(1-oxo butyl)-3-piperidinecarboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "1-butanoyl-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethy l]piperidine-3-carboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "1-butanoyl-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxidany lidene-ethyl]piperidine-3-carboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "1-butyryl-N-[2-[4-(3-chlorophenyl)piperazino]-2-keto-ethyl]n ipecotamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C22H31ClN4O3/c1-2-5-20(28)27-9-4-6-17(16-27)22(30)2 4-15-21(29)26-12-10-25(11-13-26)19-8-3-7-18(23)14-19/h3,7-8,14,17H,2,4-6,9-13, 15-16H2,1H3,(H,24,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "CYASDJACWSWUJE-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 21, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 434208469, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C22H31ClN4O3" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 43495954, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CCCC(=O)N1CCCC(C1)C(=O)NCC(=O)N2CCN(CC2)C3=CC(=CC=C3)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CCCC(=O)N1CCCC(C1)C(=O)NCC(=O)N2CCN(CC2)C3=CC(=CC=C3)Cl" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 73, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 434208469, 10, -6 } } }, count { heavy-atom 30, 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 2 } }