PC-Compounds ::= { { id { id cid 54755856 }, 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, 56, 57, 58, 59, 60, 61 }, 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, 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, h, h, h, h }, charge { { aid 5, 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, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 25, 25, 26, 27, 27, 29, 30, 30, 31 }, aid2 { 12, 16, 14, 19, 28, 32, 8, 8, 17, 28, 55, 26, 32, 60, 61, 11, 13, 33, 34, 14, 35, 36, 15, 18, 37, 20, 38, 39, 40, 41, 21, 42, 43, 17, 23, 25, 44, 45, 46, 24, 26, 47, 48, 49, 50, 51, 52, 24, 28, 30, 27, 53, 54, 29, 56, 31, 29, 32, 57, 31, 58, 59 }, order { single, single, single, single, double, double, 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, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 12, above 1, top 15, bottom 18, below 37, parity any, type tetrahedral } }, 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, 56, 57, 58, 59, 60, 61 }, conformers { { x { { 45981, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 115263, 10, -4 }, { 106603, 10, -4 }, { 3732, 10, -3 }, { 123923, 10, -4 }, { 97942, 10, -4 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 80622, 10, -4 }, { 132583, 10, -4 }, { 2, 10, 0 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 111278, 10, -4 }, { 119248, 10, -4 }, { 110588, 10, -4 }, { 102617, 10, -4 }, { 4269, 10, -3 }, { 127908, 10, -4 }, { 119938, 10, -4 }, { 93957, 10, -4 }, { 101928, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 3112, 10, -3 }, { 3732, 10, -3 }, { 4352, 10, -3 }, { 129483, 10, -4 }, { 137953, 10, -4 }, { 135683, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 49272, 10, -4 }, { 85991, 10, -4 }, { 57932, 10, -4 }, { 77331, 10, -4 }, { 77331, 10, -4 }, { 57932, 10, -4 }, { 57932, 10, -4 }, { 71962, 10, -4 }, { 77331, 10, -4 } }, y { { -94, 10, -2 }, { 356, 10, -2 }, { 6, 10, -2 }, { -444, 10, -2 }, { 506, 10, -2 }, { 506, 10, -2 }, { 6, 10, -2 }, { 456, 10, -2 }, { -444, 10, -2 }, { 306, 10, -2 }, { 356, 10, -2 }, { -144, 10, -2 }, { 356, 10, -2 }, { 306, 10, -2 }, { -94, 10, -2 }, { -144, 10, -2 }, { -94, 10, -2 }, { -244, 10, -2 }, { 306, 10, -2 }, { 306, 10, -2 }, { -144, 10, -2 }, { 156, 10, -2 }, { -244, 10, -2 }, { 206, 10, -2 }, { -144, 10, -2 }, { 356, 10, -2 }, { -294, 10, -2 }, { 56, 10, -2 }, { -244, 10, -2 }, { 206, 10, -2 }, { 306, 10, -2 }, { -394, 10, -2 }, { 2585, 10, -3 }, { 2585, 10, -3 }, { 4035, 10, -3 }, { 4035, 10, -3 }, { -175, 10, -2 }, { 4035, 10, -3 }, { 4035, 10, -3 }, { 2585, 10, -3 }, { 2585, 10, -3 }, { -4651, 10, -4 }, { -4651, 10, -4 }, { -244, 10, -2 }, { -306, 10, -2 }, { -244, 10, -2 }, { 25231, 10, -4 }, { 275, 10, -2 }, { 35969, 10, -4 }, { -9031, 10, -4 }, { -175, 10, -2 }, { -19769, 10, -4 }, { -275, 10, -2 }, { 175, 10, -2 }, { 37, 10, -2 }, { -113, 10, -2 }, { -275, 10, -2 }, { 175, 10, -2 }, { 337, 10, -2 }, { -506, 10, -2 }, { -413, 10, -2 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 12, 16, 16, 17, 19, 19, 22, 22, 23, 25, 26, 27, 30 }, aid2 { 18, 17, 23, 25, 24, 26, 24, 30, 27, 29, 31, 29, 31 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.01.05" }, 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 { 625, 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 11 }, { 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 00000000000000014000001E00140000000C1CA1980232C682D044008902255253008208002522 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-[(4-nitro-3-pentoxy-benzoyl)amino]-3-sec-butoxy-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 "3-butan-2-yloxy-4-[[(4-nitro-3-pentoxyphenyl)-oxomethyl]am ino]benzamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-butan-2-yloxy-4-[(4-nitro-3-pentoxybenzoyl)amino]benzami de" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-butan-2-yloxy-4-[(4-nitro-3-pentoxybenzoyl)amino]benzami de" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-butan-2-yloxy-4-[(4-nitro-3-pentoxy-phenyl)carbonylamino ]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-amoxy-4-nitro-benzoyl)amino]-3-sec-butoxy-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/C23H29N3O6/c1-4-6-7-12-31-21-14-17(9-11-19(21)26( 29)30)23(28)25-18-10-8-16(22(24)27)13-20(18)32-15(3)5-2/h8-11,13-15H,4-7,12H2, 1-3H3,(H2,24,27)(H,25,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "YFQISKHWDSUVKV-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 { 45, 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 "443.20563565" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C23H29N3O6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "443.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCOC1=C(C=CC(=C1)C(=O)NC2=C(C=C(C=C2)C(=O)N)OC(C)CC)[N+ ](=O)[O-]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCOC1=C(C=CC(=C1)C(=O)NC2=C(C=C(C=C2)C(=O)N)OC(C)CC)[N+ ](=O)[O-]" }, { 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 "443.20563565" } }, count { heavy-atom 32, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }