PC-Compounds ::= { { id { id cid 70649956 }, 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 }, element { o, o, o, o, 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, 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 }, charge { { aid 4, value -1 }, { aid 8, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 7, 7, 7, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 17, 17, 18, 19, 21, 21, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 27, 28, 29, 29, 29 }, aid2 { 11, 14, 19, 23, 20, 8, 8, 30, 17, 20, 42, 18, 30, 54, 55, 11, 12, 13, 31, 32, 33, 34, 35, 36, 37, 38, 39, 16, 18, 16, 20, 21, 40, 19, 25, 22, 24, 22, 41, 43, 27, 44, 45, 26, 46, 28, 47, 28, 30, 29, 48, 49, 50, 51, 52, 53 }, order { single, single, single, single, double, single, double, double, 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, double, single, single, single, double, single, single, single, single, single, double, single, double, 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, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, conformers { { x { { 89282, 10, -4 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 106603, 10, -4 }, { 97942, 10, -4 }, { 115263, 10, -4 }, { 106603, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 71962, 10, -4 }, { 2, 10, 0 }, { 63301, 10, -4 }, { 111972, 10, -4 }, { 93957, 10, -4 }, { 101928, 10, -4 }, { 112163, 10, -4 }, { 120632, 10, -4 }, { 118363, 10, -4 }, { 112803, 10, -4 }, { 106603, 10, -4 }, { 100403, 10, -4 }, { 85991, 10, -4 }, { 57932, 10, -4 }, { 57932, 10, -4 }, { 57932, 10, -4 }, { 33335, 10, -4 }, { 41306, 10, -4 }, { 49272, 10, -4 }, { 77331, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 77331, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 71962, 10, -4 }, { 77331, 10, -4 } }, y { { 356, 10, -2 }, { -94, 10, -2 }, { 6, 10, -2 }, { 506, 10, -2 }, { 506, 10, -2 }, { -444, 10, -2 }, { 6, 10, -2 }, { 456, 10, -2 }, { -444, 10, -2 }, { 356, 10, -2 }, { 306, 10, -2 }, { 306, 10, -2 }, { 456, 10, -2 }, { 306, 10, -2 }, { 156, 10, -2 }, { 206, 10, -2 }, { -94, 10, -2 }, { 356, 10, -2 }, { -144, 10, -2 }, { 56, 10, -2 }, { 206, 10, -2 }, { 306, 10, -2 }, { -144, 10, -2 }, { -244, 10, -2 }, { -144, 10, -2 }, { -294, 10, -2 }, { -94, 10, -2 }, { -244, 10, -2 }, { -144, 10, -2 }, { -394, 10, -2 }, { 387, 10, -2 }, { 2585, 10, -3 }, { 2585, 10, -3 }, { 25231, 10, -4 }, { 275, 10, -2 }, { 35969, 10, -4 }, { 456, 10, -2 }, { 518, 10, -2 }, { 456, 10, -2 }, { 175, 10, -2 }, { 175, 10, -2 }, { 37, 10, -2 }, { 337, 10, -2 }, { -1915, 10, -3 }, { -1915, 10, -3 }, { -275, 10, -2 }, { -113, 10, -2 }, { -4651, 10, -4 }, { -4651, 10, -4 }, { -275, 10, -2 }, { -9031, 10, -4 }, { -175, 10, -2 }, { -19769, 10, -4 }, { -506, 10, -2 }, { -413, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 14, 14, 15, 15, 17, 17, 18, 19, 21, 24, 25, 26 }, aid2 { 16, 18, 16, 21, 19, 25, 22, 24, 22, 26, 28, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 594, 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 6 }, { 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 '00000371E07B38000000000000000000000000000000000000003060 00000000000000014000001E00140000000D0CA1980232C682D044008902255253008208002522 00288801076CCA0E2632C4B59B873928E4D451D8E987BAC9109E08000100000010001000020000 002000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[(3-isobutoxy-4-nitro-benzoyl)amino]-3-propoxy-benzamide" }, { 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 "4-[[[3-(2-methylpropoxy)-4-nitrophenyl]-oxomethyl]amino]-3 -propoxybenzamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[[3-(2-methylpropoxy)-4-nitrobenzoyl]amino]-3-propoxyben zamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[[3-(2-methylpropoxy)-4-nitrobenzoyl]amino]-3-propoxyben zamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[[3-(2-methylpropoxy)-4-nitro-phenyl]carbonylamino]-3-pr opoxy-benzamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[(3-isobutoxy-4-nitro-benzoyl)amino]-3-propoxy-benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C21H25N3O6/c1-4-9-29-18-10-14(20(22)25)5-7-16(18) 23-21(26)15-6-8-17(24(27)28)19(11-15)30-12-13(2)3/h5-8,10-11,13H,4,9,12H2,1-3H 3,(H2,22,25)(H,23,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "OGNQLGMTTDTKOL-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 { 36, 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 "415.17433553" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C21H25N3O6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "415.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCOC1=C(C=CC(=C1)C(=O)N)NC(=O)C2=CC(=C(C=C2)[N+](=O)[O-]) OCC(C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCOC1=C(C=CC(=C1)C(=O)N)NC(=O)C2=CC(=C(C=C2)[N+](=O)[O-]) OCC(C)C" }, { 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 { 137, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "415.17433553" } }, count { heavy-atom 30, 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 -1 } } }