PC-Compounds ::= { { id { id cid 2817011 }, 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 { s, o, o, o, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 13, 13, 15, 16, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23 }, aid2 { 12, 16, 15, 17, 14, 17, 7, 10, 11, 12, 14, 30, 14, 24, 25, 9, 13, 16, 12, 17, 18, 26, 27, 19, 28, 29, 15, 20, 21, 31, 32, 33, 34, 35, 36, 37, 22, 38, 23, 39, 23, 40, 41 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, 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 { { 56411, 10, -4 }, { 8903, 10, -3 }, { 42677, 10, -4 }, { 80369, 10, -4 }, { 36464, 10, -4 }, { 5914, 10, -3 }, { 46249, 10, -4 }, { 71709, 10, -4 }, { 71709, 10, -4 }, { 33357, 10, -4 }, { 29785, 10, -4 }, { 62247, 10, -4 }, { 80369, 10, -4 }, { 49355, 10, -4 }, { 8903, 10, -3 }, { 62247, 10, -4 }, { 80369, 10, -4 }, { 23572, 10, -4 }, { 2, 10, 0 }, { 80209, 10, -4 }, { 9813, 10, -3 }, { 89189, 10, -4 }, { 9821, 10, -3 }, { 46454, 10, -4 }, { 52387, 10, -4 }, { 33562, 10, -4 }, { 39495, 10, -4 }, { 35049, 10, -4 }, { 27472, 10, -4 }, { 63281, 10, -4 }, { 60321, 10, -4 }, { 22293, 10, -4 }, { 17505, 10, -4 }, { 2485, 10, -3 }, { 18721, 10, -4 }, { 13933, 10, -4 }, { 21279, 10, -4 }, { 74804, 10, -4 }, { 103463, 10, -4 }, { 89165, 10, -4 }, { 103591, 10, -4 } }, y { { 8528, 10, -4 }, { 3528, 10, -4 }, { -3643, 10, -4 }, { -11472, 10, -4 }, { -22654, 10, -4 }, { -9024, 10, -4 }, { -20591, 10, -4 }, { 13528, 10, -4 }, { 3528, 10, -4 }, { -32159, 10, -4 }, { -15211, 10, -4 }, { 481, 10, -4 }, { 18528, 10, -4 }, { -11086, 10, -4 }, { 13528, 10, -4 }, { 16576, 10, -4 }, { -1472, 10, -4 }, { -34221, 10, -4 }, { -17273, 10, -4 }, { 28944, 10, -4 }, { 18597, 10, -4 }, { 34221, 10, -4 }, { 29013, 10, -4 }, { -26788, 10, -4 }, { -21465, 10, -4 }, { -38356, 10, -4 }, { -33032, 10, -4 }, { -11934, 10, -4 }, { -9458, 10, -4 }, { -13639, 10, -4 }, { 22469, 10, -4 }, { -28154, 10, -4 }, { -355, 10, -2 }, { -40288, 10, -4 }, { -11206, 10, -4 }, { -18551, 10, -4 }, { -2334, 10, -3 }, { 31981, 10, -4 }, { 15435, 10, -4 }, { 40421, 10, -4 }, { 32092, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 2, 2, 8, 8, 8, 9, 9, 13, 13, 15, 20, 21, 22 }, aid2 { 12, 16, 15, 17, 9, 13, 16, 12, 17, 15, 20, 21, 22, 23, 23 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 455, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 5 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value binary '00000371E07B30004000000000000000000000000001200000003440 0000000000004891C000001E04100000000C04C5D804B28F83C004088C0221D258008308806528 190888118E4CC80C663AE4B5BB963BA8E6D411E8E94798DCE2CE80000000000800000000000000 100000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-(diethylamino)-N-(4-oxothieno[3,4-c]chromen-3-yl)acetami de" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-(diethylamino)-N-(4-oxo-3-thieno[3,4-c][1]benzopyranyl)a cetamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-(diethylamino)-N-(4-oxothieno[3,4-c]chromen-3-yl) acetamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-(diethylamino)-N-(4-oxothieno[3,4-c]chromen-3-yl)acetami de" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-(diethylamino)-N-(4-oxidanylidenethieno[3,4-c]chromen-3- yl)ethanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-(diethylamino)-N-(4-ketothieno[3,4-c]chromen-3-yl)acetam ide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C17H18N2O3S/c1-3-19(4-2)9-14(20)18-16-15-12(10-23 -16)11-7-5-6-8-13(11)22-17(15)21/h5-8,10H,3-4,9H2,1-2H3,(H,18,20)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "WHJOKSDRDMWNHE-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 36, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "330.10381361" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C17H18N2O3S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "330.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCN(CC)CC(=O)NC1=C2C(=CS1)C3=CC=CC=C3OC2=O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCN(CC)CC(=O)NC1=C2C(=CS1)C3=CC=CC=C3OC2=O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 869, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "330.10381361" } }, count { heavy-atom 23, 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 7 } } }