PC-Compound ::= { id { id cid 312451 }, 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 }, element { cl, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 18, 19, 19, 20, 22, 22, 22 }, aid2 { 18, 9, 17, 21, 22, 17, 21, 11, 17, 27, 8, 21, 30, 10, 12, 10, 13, 23, 15, 16, 14, 24, 14, 25, 26, 18, 28, 19, 29, 20, 20, 31, 32, 33, 34, 35 }, order { single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, 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 }, conformers { { x { { 2, 10, 0 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 49272, 10, -4 }, { 77331, 10, -4 }, { 63301, 10, -4 }, { 77331, 10, -4 }, { 31951, 10, -4 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 57932, 10, -4 }, { 5135, 10, -3 }, { 3732, 10, -3 }, { 83722, 10, -4 }, { 85991, 10, -4 }, { 77522, 10, -4 } }, y { { -475, 10, -2 }, { -25, 10, -2 }, { 425, 10, -2 }, { -175, 10, -2 }, { 275, 10, -2 }, { -175, 10, -2 }, { 275, 10, -2 }, { 175, 10, -2 }, { 25, 10, -2 }, { 125, 10, -2 }, { -275, 10, -2 }, { 125, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { -325, 10, -2 }, { -325, 10, -2 }, { -125, 10, -2 }, { -425, 10, -2 }, { -425, 10, -2 }, { -475, 10, -2 }, { 325, 10, -2 }, { 475, 10, -2 }, { 156, 10, -2 }, { 156, 10, -2 }, { -87, 10, -2 }, { -6, 10, -2 }, { -144, 10, -2 }, { -294, 10, -2 }, { -294, 10, -2 }, { 306, 10, -2 }, { -456, 10, -2 }, { -537, 10, -2 }, { 42131, 10, -4 }, { 506, 10, -2 }, { 52869, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 9, 9, 11, 11, 12, 13, 15, 16, 18, 19 }, aid2 { 10, 12, 10, 13, 15, 16, 14, 14, 18, 19, 20, 20 } } } } } }, 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 { 394, 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 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 5 }, { 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 '00000371C0733800040000000000000000000000000000000000306000 000000000000014000001E0210000000080E81902232CE82C00400880024425800820800212700 088800066E890C2622C5B39B8C322866D41948E807905003000000000202000000000000040400 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 "[3-(methoxycarbonylamino)phenyl] N-(3-chlorophenyl)carbamate" }, { 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-[3-[(3-chloroanilino)-oxomethoxy]phenyl]carbamic acid methyl ester" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "[3-(methoxycarbonylamino)phenyl] N-(3-chlorophenyl)carbamate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "[3-(methoxycarbonylamino)phenyl] N-(3-chlorophenyl)carbamate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "N-(3-chlorophenyl)carbamic acid [3-(carbomethoxyamino)phenyl] ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C15H13ClN2O4/c1-21-14(19)17-12-6-3-7-13(9-12)22-15( 20)18-11-5-2-4-10(16)8-11/h2-9H,1H3,(H,17,19)(H,18,20)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "JZDMOJBHPHXXHB-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 39, 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 { 320056385, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C15H13ClN2O4" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 32072772, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "COC(=O)NC1=CC(=CC=C1)OC(=O)NC2=CC(=CC=C2)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "COC(=O)NC1=CC(=CC=C1)OC(=O)NC2=CC(=CC=C2)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 { 767, 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 { 320056385, 10, -6 } } }, count { heavy-atom 22, 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 4 } }