PC-Compounds ::= { { id { id cid 50746469 }, 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, 62, 63 }, element { o, o, o, n, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 12, 13, 13, 13, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 31, 32, 32, 32, 33, 34, 34, 34, 35, 35, 35 }, aid2 { 10, 14, 33, 8, 9, 10, 11, 12, 14, 18, 41, 19, 33, 51, 13, 14, 36, 11, 16, 12, 17, 15, 37, 38, 39, 19, 23, 21, 40, 22, 42, 20, 25, 26, 24, 27, 22, 43, 44, 28, 45, 32, 46, 47, 30, 48, 29, 49, 31, 50, 29, 52, 53, 31, 54, 55, 56, 57, 58, 34, 35, 59, 60, 61, 62, 63 }, order { double, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, double, double, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 4, top 13, bottom 14, below 36, 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, 62, 63 }, conformers { { x { { 71962, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 37041, 10, -4 }, { 37041, 10, -4 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 2866, 10, -3 }, { 27981, 10, -4 }, { 27981, 10, -4 }, { 80622, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 80622, 10, -4 }, { 2, 10, 0 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 6001, 10, -3 }, { 60201, 10, -4 }, { 68671, 10, -4 }, { 66401, 10, -4 }, { 37113, 10, -4 }, { 5135, 10, -3 }, { 37113, 10, -4 }, { 22623, 10, -4 }, { 22623, 10, -4 }, { 80622, 10, -4 }, { 34766, 10, -4 }, { 30781, 10, -4 }, { 4269, 10, -3 }, { 80622, 10, -4 }, { 14631, 10, -4 }, { 57932, 10, -4 }, { 94651, 10, -4 }, { 94651, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 74082, 10, -4 }, { 78067, 10, -4 }, { 78162, 10, -4 }, { 71962, 10, -4 }, { 65762, 10, -4 } }, y { { -75, 10, -2 }, { -175, 10, -2 }, { 425, 10, -2 }, { -75, 10, -2 }, { 125, 10, -2 }, { -325, 10, -2 }, { 275, 10, -2 }, { -175, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { 75, 10, -2 }, { 75, 10, -2 }, { -225, 10, -2 }, { -225, 10, -2 }, { 125, 10, -2 }, { -7847, 10, -4 }, { 12847, 10, -4 }, { -375, 10, -2 }, { 225, 10, -2 }, { -325, 10, -2 }, { -2708, 10, -4 }, { 7708, 10, -4 }, { 75, 10, -2 }, { -225, 10, -2 }, { -475, 10, -2 }, { 275, 10, -2 }, { -375, 10, -2 }, { 125, 10, -2 }, { 225, 10, -2 }, { -525, 10, -2 }, { -475, 10, -2 }, { -175, 10, -2 }, { 375, 10, -2 }, { 425, 10, -2 }, { 525, 10, -2 }, { -144, 10, -2 }, { -27869, 10, -4 }, { -256, 10, -2 }, { -17131, 10, -4 }, { -14046, 10, -4 }, { -356, 10, -2 }, { 19046, 10, -4 }, { -5829, 10, -4 }, { 10829, 10, -4 }, { 13, 10, -2 }, { -23577, 10, -4 }, { -16674, 10, -4 }, { -506, 10, -2 }, { 337, 10, -2 }, { -344, 10, -2 }, { 244, 10, -2 }, { 94, 10, -2 }, { 256, 10, -2 }, { -587, 10, -2 }, { -506, 10, -2 }, { -12131, 10, -4 }, { -144, 10, -2 }, { -22869, 10, -4 }, { 36674, 10, -4 }, { 43577, 10, -4 }, { 525, 10, -2 }, { 587, 10, -2 }, { 525, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 5, 8, 9, 9, 10, 11, 15, 15, 16, 17, 18, 18, 19, 20, 21, 23, 25, 26, 27, 28, 30 }, aid2 { 9, 10, 11, 12, 13, 11, 16, 12, 17, 19, 23, 21, 22, 20, 25, 26, 27, 22, 28, 30, 29, 31, 29, 31 } } } } } }, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 812, 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 4 }, { 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 7 }, { 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 '00000371E07BB0000000000000000000000000000000000000003060 C1000000000000815000001E00100000000C28C1980432C083C00000A803257254008200002102 00088801A874980860B2C095B1942008609600C8C8071C88808E00000000000200200000000000 040040000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(2-ethylphenyl)-2-[2-oxo-3-[2-(propanoylamino)phenyl]qui noxalin-1-yl]propanamide" }, { 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 "N-(2-ethylphenyl)-2-[2-oxo-3-[2-(1-oxopropylamino)phenyl]- 1-quinoxalinyl]propanamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(2-ethylphenyl)-2-[2-oxo-3-[2-(propanoylamino)phe nyl]quinoxalin-1-yl]propanamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(2-ethylphenyl)-2-[2-oxo-3-[2-(propanoylamino)phenyl]qui noxalin-1-yl]propanamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(2-ethylphenyl)-2-[2-oxidanylidene-3-[2-(propanoylamino) phenyl]quinoxalin-1-yl]propanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(2-ethylphenyl)-2-[2-keto-3-(2-propionamidophenyl)quinox alin-1-yl]propionamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C28H28N4O3/c1-4-19-12-6-8-14-21(19)31-27(34)18(3) 32-24-17-11-10-16-23(24)30-26(28(32)35)20-13-7-9-15-22(20)29-25(33)5-2/h6-18H, 4-5H2,1-3H3,(H,29,33)(H,31,34)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "IJQFDAXTVYBMAR-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 { 43, 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 "468.21614077" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C28H28N4O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "468.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCC1=CC=CC=C1NC(=O)C(C)N2C3=CC=CC=C3N=C(C2=O)C4=CC=CC=C4NC (=O)CC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCC1=CC=CC=C1NC(=O)C(C)N2C3=CC=CC=C3N=C(C2=O)C4=CC=CC=C4NC (=O)CC" }, { 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 { 909, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "468.21614077" } }, count { heavy-atom 35, 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 } } }