PC-Compound ::= { id { id cid 4173226 }, 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 }, element { o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 17, 18, 18, 18 }, aid2 { 10, 11, 10, 17, 6, 10, 28, 12, 17, 33, 7, 8, 9, 19, 20, 21, 22, 23, 24, 25, 26, 27, 13, 14, 13, 15, 29, 16, 30, 16, 31, 32, 18, 34, 35, 36 }, order { single, single, double, double, 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, 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 }, conformers { { x { { 3866, 10, -3 }, { 4732, 10, -3 }, { 73301, 10, -4 }, { 3, 10, 0 }, { 55981, 10, -4 }, { 3, 10, 0 }, { 3, 10, 0 }, { 2, 10, 0 }, { 4, 10, 0 }, { 3866, 10, -3 }, { 4732, 10, -3 }, { 55981, 10, -4 }, { 4732, 10, -3 }, { 55981, 10, -4 }, { 64641, 10, -4 }, { 64641, 10, -4 }, { 64641, 10, -4 }, { 64641, 10, -4 }, { 238, 10, -2 }, { 3, 10, 0 }, { 362, 10, -2 }, { 2, 10, 0 }, { 138, 10, -2 }, { 2, 10, 0 }, { 4, 10, 0 }, { 462, 10, -2 }, { 4, 10, 0 }, { 24631, 10, -4 }, { 41951, 10, -4 }, { 55981, 10, -4 }, { 7001, 10, -3 }, { 7001, 10, -3 }, { 50611, 10, -4 }, { 70841, 10, -4 }, { 64641, 10, -4 }, { 58441, 10, -4 } }, y { { -5, 10, -1 }, { -2, 10, 0 }, { 25, 10, -1 }, { -2, 10, 0 }, { 25, 10, -1 }, { -3, 10, 0 }, { -4, 10, 0 }, { -3, 10, 0 }, { -3, 10, 0 }, { -15, 10, -1 }, { 0, 10, 0 }, { 15, 10, -1 }, { 1, 10, 0 }, { -5, 10, -1 }, { 1, 10, 0 }, { 0, 10, 0 }, { 3, 10, 0 }, { 4, 10, 0 }, { -4, 10, 0 }, { -462, 10, -2 }, { -4, 10, 0 }, { -238, 10, -2 }, { -3, 10, 0 }, { -362, 10, -2 }, { -362, 10, -2 }, { -3, 10, 0 }, { -238, 10, -2 }, { -169, 10, -2 }, { 131, 10, -2 }, { -112, 10, -2 }, { 131, 10, -2 }, { -31, 10, -2 }, { 281, 10, -2 }, { 4, 10, 0 }, { 462, 10, -2 }, { 4, 10, 0 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 11, 11, 12, 12, 14, 15 }, aid2 { 13, 14, 13, 15, 16, 16 } } } } } }, 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 { 31, 10, 1 } }, { 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 3 }, { 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 4 }, { 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 '00000371E0733000000000000000000000000000000000000000300000 000000000000010000001E00100000000C8C81900032CE82C00400880025525800820800212200 088800066C890C2622C4B19B8C322866D419C8E807905003000000000200000000000000040000 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-acetamidophenyl) N-tert-butylcarbamate" }, { 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-tert-butylcarbamic acid (3-acetamidophenyl) 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-acetamidophenyl) N-tert-butylcarbamate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "(3-acetamidophenyl) N-tert-butylcarbamate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "N-tert-butylcarbamic acid (3-acetamidophenyl) 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/C13H18N2O3/c1-9(16)14-10-6-5-7-11(8-10)18-12(17)15- 13(2,3)4/h5-8H,1-4H3,(H,14,16)(H,15,17)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "MSWVOTQJTCRRNG-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 16, 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 { 250131742, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C13H18N2O3" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 25029362, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC(=O)NC1=CC(=CC=C1)OC(=O)NC(C)(C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC(=O)NC1=CC(=CC=C1)OC(=O)NC(C)(C)C" }, { 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 { 674, 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 { 250131742, 10, -6 } } }, count { heavy-atom 18, 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 6 } }