PC-Compound ::= { id { id cid 3593596 }, 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 }, element { o, o, o, o, n, n, n, 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 }, charge { { aid 3, value -1 }, { aid 7, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 13, 13, 14, 14, 16, 17, 17, 18, 18, 19, 20, 21, 21, 21, 22, 22, 22, 22, 24, 24, 24 }, aid2 { 15, 23, 7, 7, 10, 15, 28, 13, 23, 36, 11, 12, 14, 15, 11, 16, 21, 17, 18, 12, 25, 19, 20, 16, 26, 27, 19, 29, 20, 30, 31, 32, 33, 34, 35, 23, 24, 37, 38, 39, 40, 41 }, order { double, double, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, 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, 37, 38, 39, 40, 41 }, conformers { { x { { 3732, 10, -3 }, { 71962, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 68671, 10, -4 }, { 40611, 10, -4 }, { 68671, 10, -4 }, { 40611, 10, -4 }, { 39781, 10, -4 }, { 45981, 10, -4 }, { 52181, 10, -4 }, { 49272, 10, -4 }, { 61181, 10, -4 }, { 57196, 10, -4 }, { 75062, 10, -4 }, { 77331, 10, -4 }, { 68862, 10, -4 } }, y { { -75, 10, -2 }, { 325, 10, -2 }, { -375, 10, -2 }, { -525, 10, -2 }, { -75, 10, -2 }, { 325, 10, -2 }, { -425, 10, -2 }, { -225, 10, -2 }, { -425, 10, -2 }, { 25, 10, -2 }, { -375, 10, -2 }, { -275, 10, -2 }, { 225, 10, -2 }, { -275, 10, -2 }, { -125, 10, -2 }, { -375, 10, -2 }, { 75, 10, -2 }, { 75, 10, -2 }, { 175, 10, -2 }, { 175, 10, -2 }, { -525, 10, -2 }, { 475, 10, -2 }, { 375, 10, -2 }, { 525, 10, -2 }, { -244, 10, -2 }, { -244, 10, -2 }, { -406, 10, -2 }, { -106, 10, -2 }, { 44, 10, -2 }, { 44, 10, -2 }, { 206, 10, -2 }, { 206, 10, -2 }, { -525, 10, -2 }, { -587, 10, -2 }, { -525, 10, -2 }, { 356, 10, -2 }, { 53326, 10, -4 }, { 46423, 10, -4 }, { 47131, 10, -4 }, { 556, 10, -2 }, { 57869, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 9, 9, 10, 10, 11, 13, 13, 14, 17, 18 }, aid2 { 12, 14, 11, 16, 17, 18, 12, 19, 20, 16, 19, 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 { 469, 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 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 '00000371E07B3800000000000000000000000000000000000000306000 000000000000014000001E00140000000C0881980032C082D04000890225525300820000250200 2888010064CA082032C09591842108609400C8C9871C88008E4000804000020000800100800004 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 "4-methyl-3-nitro-N-[4-(propanoylamino)phenyl]benzamide" }, { 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-methyl-3-nitro-N-[4-(1-oxopropylamino)phenyl]benzamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "4-methyl-3-nitro-N-[4-(propanoylamino)phenyl]benzamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "4-methyl-3-nitro-N-[4-(propanoylamino)phenyl]benzamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "4-methyl-3-nitro-N-(4-propionamidophenyl)benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C17H17N3O4/c1-3-16(21)18-13-6-8-14(9-7-13)19-17(22) 12-5-4-11(2)15(10-12)20(23)24/h4-10H,3H2,1-2H3,(H,18,21)(H,19,22)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "UFOWDOCPOBPGGY-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 { 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 { 327121906, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C17H17N3O4" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 32733458, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CCC(=O)NC1=CC=C(C=C1)NC(=O)C2=CC(=C(C=C2)C)[N+](=O)[O-]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CCC(=O)NC1=CC=C(C=C1)NC(=O)C2=CC(=C(C=C2)C)[N+](=O)[O-]" }, { 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 { 104, 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 { 327121906, 10, -6 } } }, count { heavy-atom 24, 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 15 } }