PC-Compounds ::= { { id { id cid 71166942 }, 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, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 14, 14, 15, 15, 16, 18, 18 }, aid2 { 16, 18, 17, 18, 13, 6, 13, 29, 6, 7, 11, 19, 8, 20, 9, 21, 22, 10, 23, 24, 10, 25, 26, 27, 28, 12, 14, 13, 15, 16, 30, 17, 31, 17, 32, 33 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 5, above 6, top 7, bottom 11, below 19, parity any, type tetrahedral }, tetrahedral { center 6, above 4, top 5, bottom 8, below 20, 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 }, conformers { { x { { 62392, 10, -4 }, { 48454, 10, -4 }, { 2, 10, 0 }, { 28522, 10, -4 }, { 46523, 10, -4 }, { 37542, 10, -4 }, { 56042, 10, -4 }, { 37459, 10, -4 }, { 56209, 10, -4 }, { 46855, 10, -4 }, { 46362, 10, -4 }, { 37702, 10, -4 }, { 28602, 10, -4 }, { 55022, 10, -4 }, { 37702, 10, -4 }, { 55022, 10, -4 }, { 46362, 10, -4 }, { 58341, 10, -4 }, { 51831, 10, -4 }, { 32161, 10, -4 }, { 62166, 10, -4 }, { 58042, 10, -4 }, { 31358, 10, -4 }, { 35323, 10, -4 }, { 5839, 10, -3 }, { 62301, 10, -4 }, { 42882, 10, -4 }, { 50865, 10, -4 }, { 2314, 10, -3 }, { 60392, 10, -4 }, { 32332, 10, -4 }, { 64237, 10, -4 }, { 57054, 10, -4 } }, y { { 2228, 10, -3 }, { 30327, 10, -4 }, { 5641, 10, -4 }, { -9875, 10, -4 }, { -9806, 10, -4 }, { -15083, 10, -4 }, { -15012, 10, -4 }, { -25933, 10, -4 }, { -25861, 10, -4 }, { -31358, 10, -4 }, { 609, 10, -4 }, { 5609, 10, -4 }, { 541, 10, -4 }, { 5609, 10, -4 }, { 15609, 10, -4 }, { 15609, 10, -4 }, { 20609, 10, -4 }, { 31358, 10, -4 }, { -6603, 10, -4 }, { -18163, 10, -4 }, { -15979, 10, -4 }, { -9144, 10, -4 }, { -24825, 10, -4 }, { -31754, 10, -4 }, { -31665, 10, -4 }, { -24706, 10, -4 }, { -36118, 10, -4 }, { -36087, 10, -4 }, { -12954, 10, -4 }, { 2509, 10, -4 }, { 18709, 10, -4 }, { 33276, 10, -4 }, { 37423, 10, -4 } }, style { annotation { wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 6, 11, 11, 12, 14, 15, 16 }, aid2 { 7, 8, 12, 14, 15, 16, 17, 17 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 359, 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 3 }, { 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 0 }, { 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 '00000371C07230000000000000000000000000000001200000003C60 80000000000048B10000001E00100000000D2CC19807300E82C004008802215210008208002420 000088810E8CC81D263284B51BA4312A64D6118EA987BADDF3DEA0000100001040004000020000 248000000000000000'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 "2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthrid in-6-one" }, { 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 "2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthrid in-6-one" }, { 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 "2,3,4,4a,5,11b-hexahydro-1H-[1,3]diox olo[4,5-j]phenanthridin-6-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 "2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthrid in-6-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 "2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthrid in-6-one" }, { 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 "2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthrid in-6-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C14H15NO3/c16-14-10-6-13-12(17-7-18-13)5-9(10)8-3 -1-2-4-11(8)15-14/h5-6,8,11H,1-4,7H2,(H,15,16)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "SQPWPKJVFOTLKR-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 { 23, 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 "245.10519334" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C14H15NO3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "245.27" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCC2C(C1)C3=CC4=C(C=C3C(=O)N2)OCO4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCC2C(C1)C3=CC4=C(C=C3C(=O)N2)OCO4" }, { 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 { 476, 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 "245.10519334" } }, count { heavy-atom 18, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }