PC-Compounds ::= { { id { id cid 56250044 }, 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 }, element { cl, o, o, n, n, n, 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, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 13, 13, 13, 14, 14, 14, 15, 15, 15, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 22, 12, 16, 9, 11, 13, 12, 14, 38, 16, 20, 47, 8, 9, 12, 27, 10, 28, 29, 30, 31, 11, 32, 33, 34, 35, 16, 36, 37, 15, 39, 40, 17, 41, 42, 18, 43, 44, 19, 45, 46, 21, 48, 49, 22, 23, 50, 51, 52, 24, 25, 53, 26, 54, 26, 55, 56 }, 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, single, single, single, double, single, single } }, stereo { tetrahedral { center 7, above 8, top 9, bottom 12, below 27, 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 }, conformers { { x { { 71962, 10, -4 }, { 3732, 10, -3 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 80622, 10, -4 }, { 2, 10, 0 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 97942, 10, -4 }, { 54641, 10, -4 }, { 67287, 10, -4 }, { 59316, 10, -4 }, { 48535, 10, -4 }, { 5252, 10, -3 }, { 78067, 10, -4 }, { 74082, 10, -4 }, { 74082, 10, -4 }, { 78067, 10, -4 }, { 57196, 10, -4 }, { 61181, 10, -4 }, { 5135, 10, -3 }, { 31215, 10, -4 }, { 352, 10, -2 }, { 43426, 10, -4 }, { 39441, 10, -4 }, { 22554, 10, -4 }, { 2654, 10, -3 }, { 34766, 10, -4 }, { 30781, 10, -4 }, { 66592, 10, -4 }, { 13894, 10, -4 }, { 1788, 10, -3 }, { 262, 10, -2 }, { 2, 10, 0 }, { 138, 10, -2 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 103312, 10, -4 }, { 103312, 10, -4 } }, y { { -6, 10, 0 }, { 0, 10, 0 }, { -25, 10, -1 }, { -15, 10, -1 }, { 15, 10, -1 }, { -4, 10, 0 }, { 0, 10, 0 }, { 5, 10, -1 }, { -1, 10, 0 }, { 0, 10, 0 }, { -1, 10, 0 }, { 5, 10, -1 }, { -25, 10, -1 }, { 2, 10, 0 }, { 3, 10, 0 }, { -3, 10, 0 }, { 35, 10, -1 }, { 45, 10, -1 }, { 5, 10, 0 }, { -45, 10, -1 }, { 6, 10, 0 }, { -55, 10, -1 }, { -4, 10, 0 }, { -6, 10, 0 }, { -45, 10, -1 }, { -55, 10, -1 }, { 62, 10, -2 }, { 9749, 10, -4 }, { 9749, 10, -4 }, { -8923, 10, -4 }, { -15826, 10, -4 }, { -1077, 10, -4 }, { 5826, 10, -4 }, { -15826, 10, -4 }, { -8923, 10, -4 }, { -23923, 10, -4 }, { -30826, 10, -4 }, { 181, 10, -2 }, { 21077, 10, -4 }, { 14174, 10, -4 }, { 28923, 10, -4 }, { 35826, 10, -4 }, { 36077, 10, -4 }, { 29174, 10, -4 }, { 43923, 10, -4 }, { 50826, 10, -4 }, { -431, 10, -2 }, { 51077, 10, -4 }, { 44174, 10, -4 }, { 6, 10, 0 }, { 662, 10, -2 }, { 6, 10, 0 }, { -338, 10, -2 }, { -662, 10, -2 }, { -419, 10, -2 }, { -581, 10, -2 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 20, 20, 22, 23, 24, 25 }, aid2 { 12, 22, 23, 24, 25, 26, 26 } } } } } }, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 447, 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 2 }, { 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 9 }, { 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 '00000371E07B30000400000000000000000000000000000000003C40 00000000000000010000001E02100000000D0AC1902432C083C000008800255250008200002107 0008888188668808603AC1D3B1D42008609600C8C8071801000C00000000000000100000000000 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 "1-[2-(2-chloroanilino)-2-oxo-ethyl]-N-hexyl-piperidine-3-c arboxamide" }, { 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 "1-[2-(2-chloroanilino)-2-oxoethyl]-N-hexyl-3-piperidinecar boxamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[2-(2-chloroanilino)-2-oxoethyl]-N-hexylpiperidin e-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 "1-[2-(2-chloroanilino)-2-oxoethyl]-N-hexylpiperidine-3-car boxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[2-[(2-chlorophenyl)amino]-2-oxidanylidene-ethyl]-N-hexy l-piperidine-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 "1-[2-(2-chloroanilino)-2-keto-ethyl]-N-hexyl-nipecotamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C20H30ClN3O2/c1-2-3-4-7-12-22-20(26)16-9-8-13-24( 14-16)15-19(25)23-18-11-6-5-10-17(18)21/h5-6,10-11,16H,2-4,7-9,12-15H2,1H3,(H, 22,26)(H,23,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "UBYIDQGUVKZUOY-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 { 39, 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 "379.2026549" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C20H30ClN3O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "379.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCNC(=O)C1CCCN(C1)CC(=O)NC2=CC=CC=C2Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCNC(=O)C1CCCN(C1)CC(=O)NC2=CC=CC=C2Cl" }, { 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 { 614, 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 "379.2026549" } }, count { heavy-atom 26, 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 } } }