PC-Compound ::= { id { id cid 4168 }, 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 }, element { cl, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 15, 16, 16, 17, 17, 18, 20, 20, 20 }, aid2 { 19, 15, 20, 13, 7, 8, 9, 10, 13, 29, 18, 38, 39, 10, 21, 22, 11, 25, 26, 12, 27, 28, 23, 24, 30, 34, 35, 31, 32, 33, 14, 15, 16, 17, 19, 36, 18, 37, 19, 40, 41, 42 }, order { single, single, single, 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, double, double, single, single, single, single, double, single, 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 }, conformers { { x { { 63301, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 65422, 10, -4 }, { 69407, 10, -4 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 74082, 10, -4 }, { 78067, 10, -4 }, { 48535, 10, -4 }, { 5252, 10, -3 }, { 6001, 10, -3 }, { 78162, 10, -4 }, { 60841, 10, -4 }, { 54641, 10, -4 }, { 48441, 10, -4 }, { 71962, 10, -4 }, { 65762, 10, -4 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 40611, 10, -4 }, { 5135, 10, -3 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 } }, y { { -3095, 10, -3 }, { -1095, 10, -3 }, { 405, 10, -3 }, { 2905, 10, -3 }, { 405, 10, -3 }, { -4095, 10, -3 }, { 1905, 10, -3 }, { 3405, 10, -3 }, { 3405, 10, -3 }, { 1405, 10, -3 }, { 4405, 10, -3 }, { 4405, 10, -3 }, { -95, 10, -3 }, { -1095, 10, -3 }, { -1595, 10, -3 }, { -1595, 10, -3 }, { -2595, 10, -3 }, { -3095, 10, -3 }, { -2595, 10, -3 }, { -1595, 10, -3 }, { 13224, 10, -4 }, { 20127, 10, -4 }, { 19876, 10, -4 }, { 12973, 10, -4 }, { 28224, 10, -4 }, { 35127, 10, -4 }, { 35127, 10, -4 }, { 28224, 10, -4 }, { 95, 10, -3 }, { 4405, 10, -3 }, { 4405, 10, -3 }, { 5025, 10, -3 }, { 4405, 10, -3 }, { 5025, 10, -3 }, { 4405, 10, -3 }, { -1285, 10, -3 }, { -2905, 10, -3 }, { -4405, 10, -3 }, { -4405, 10, -3 }, { -10581, 10, -4 }, { -1905, 10, -3 }, { -21319, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 14, 14, 15, 16, 17, 18 }, aid2 { 15, 16, 17, 19, 18, 19 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 { 3, 10, 2 } }, { 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 2 }, { 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 7 }, { 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 '00000371E0733000040000000000000000000000000000000000300000 000000000000010000001E02100000000C0EC1982632C683C00400880225525000820800242700 0088810E6EC80C663685B69B94316866F61988E98798D9219E0820002200080010104000440010 0020000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-methoxy-benzami de" }, { 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 "4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-methoxybenzamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-methoxybenzamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "4-azanyl-5-chloranyl-N-[2-(diethylamino)ethyl]-2-methoxy-ben zamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-methoxy-benzami de" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12 (16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "TTWJBBZEZQICBI-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 26, 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 { 299140055, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C14H22ClN3O2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 29979638, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CCN(CC)CCNC(=O)C1=CC(=C(C=C1OC)N)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CCN(CC)CCNC(=O)C1=CC(=C(C=C1OC)N)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 { 676, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 299140055, 10, -6 } } }, count { heavy-atom 20, 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 5 } }