PC-Compounds ::= { { id { id cid 6028554 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 12, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 18, 19, 20, 20, 21, 21, 22 }, aid2 { 19, 22, 10, 11, 15, 32, 10, 11, 12, 7, 8, 9, 10, 13, 11, 14, 15, 16, 19, 23, 24, 17, 25, 18, 26, 17, 18, 27, 28, 29, 20, 21, 30, 22, 31, 33 }, order { single, single, double, double, single, single, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { 55185, 10, -4 }, { 20069, 10, -4 }, { 5471, 10, -3 }, { 28138, 10, -4 }, { 37389, 10, -4 }, { 37389, 10, -4 }, { 28729, 10, -4 }, { 4605, 10, -3 }, { 37229, 10, -4 }, { 28729, 10, -4 }, { 4605, 10, -3 }, { 37389, 10, -4 }, { 20134, 10, -4 }, { 5515, 10, -3 }, { 28457, 10, -4 }, { 46209, 10, -4 }, { 2, 10, 0 }, { 5523, 10, -3 }, { 4605, 10, -3 }, { 47095, 10, -4 }, { 56876, 10, -4 }, { 61876, 10, -4 }, { 35269, 10, -4 }, { 31283, 10, -4 }, { 14788, 10, -4 }, { 60483, 10, -4 }, { 46185, 10, -4 }, { 14571, 10, -4 }, { 60611, 10, -4 }, { 42487, 10, -4 }, { 59398, 10, -4 }, { 22672, 10, -4 }, { 68042, 10, -4 } }, y { { 21403, 10, -4 }, { 1047, 10, -3 }, { 1047, 10, -3 }, { -34568, 10, -4 }, { 1047, 10, -3 }, { -953, 10, -3 }, { -453, 10, -3 }, { -453, 10, -3 }, { -19945, 10, -4 }, { 547, 10, -3 }, { 547, 10, -3 }, { 2047, 10, -3 }, { -9478, 10, -4 }, { -9599, 10, -4 }, { -24573, 10, -4 }, { -25223, 10, -4 }, { -19394, 10, -4 }, { -20014, 10, -4 }, { 2547, 10, -3 }, { 35415, 10, -4 }, { 37494, 10, -4 }, { 28834, 10, -4 }, { 26296, 10, -4 }, { 19393, 10, -4 }, { -6338, 10, -4 }, { -6437, 10, -4 }, { -31423, 10, -4 }, { -22388, 10, -4 }, { -23094, 10, -4 }, { 39564, 10, -4 }, { 43158, 10, -4 }, { -37494, 10, -4 }, { 28186, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 6, 6, 6, 7, 8, 9, 9, 13, 14, 15, 16, 19, 20, 21 }, aid2 { 19, 22, 7, 8, 9, 13, 14, 15, 16, 17, 18, 17, 18, 20, 21, 22 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 479, 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 "2021.05.07" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, value ival 2 }, { 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 "2021.05.07" }, value binary '00000371C07A38000000000000000000000000000001200000003C60 80000000000000F1D400001E00000800000C04E198063006C30006408802A95290008208002420 000888018E0CC80E263286B53B877928E4C63198B98798DFF2CEA0000300001800004000060000 300000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-(2-furylmethyl)-6-hydroxy-benzo[de]isoquinoline-1,3-dione" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-(2-furanylmethyl)-6-hydroxybenzo[de]isoquinoline-1,3-dio ne" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-(furan-2-ylmethyl)-6-hydroxybenzo[de]isoquinoline-1,3-di one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-(furan-2-ylmethyl)-6-hydroxybenzo[de]isoquinoline-1,3-di one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-(furan-2-ylmethyl)-6-oxidanyl-benzo[de]isoquinoline-1,3- dione" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-(2-furfuryl)-6-hydroxy-benzo[de]isoquinoline-1,3-quinone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C17H11NO4/c19-14-7-6-13-15-11(14)4-1-5-12(15)16(2 0)18(17(13)21)9-10-3-2-8-22-10/h1-8,19H,9H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "VRUYSTBKLVDWHE-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 24, 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 "293.06880783" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C17H11NO4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "293.27" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC2=C(C=CC3=C2C(=C1)C(=O)N(C3=O)CC4=CC=CO4)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC2=C(C=CC3=C2C(=C1)C(=O)N(C3=O)CC4=CC=CO4)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 708, 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 "293.06880783" } }, count { heavy-atom 22, 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 } } }