PC-Compounds ::= { { id { id cid 36483 }, 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 }, element { o, o, n, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 14, 14 }, aid2 { 12, 14, 13, 14, 4, 24, 25, 5, 6, 15, 7, 16, 17, 8, 18, 19, 9, 20, 21, 9, 10, 11, 12, 22, 13, 23, 13, 26, 27 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 4, above 3, top 5, bottom 6, below 15, 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 }, conformers { { x { { 78805, 10, -4 }, { 78805, 10, -4 }, { 25381, 10, -4 }, { 34022, 10, -4 }, { 34022, 10, -4 }, { 43083, 10, -4 }, { 43083, 10, -4 }, { 52022, 10, -4 }, { 52022, 10, -4 }, { 60682, 10, -4 }, { 60682, 10, -4 }, { 69343, 10, -4 }, { 69343, 10, -4 }, { 84641, 10, -4 }, { 28647, 10, -4 }, { 27914, 10, -4 }, { 31932, 10, -4 }, { 47129, 10, -4 }, { 39147, 10, -4 }, { 39147, 10, -4 }, { 47129, 10, -4 }, { 60682, 10, -4 }, { 60682, 10, -4 }, { 2, 10, 0 }, { 25405, 10, -4 }, { 8925, 10, -3 }, { 8925, 10, -3 } }, y { { 5, 10, -1 }, { -11095, 10, -4 }, { 7194, 10, -4 }, { 2161, 10, -4 }, { -8256, 10, -4 }, { 7299, 10, -4 }, { -13394, 10, -4 }, { 1953, 10, -4 }, { -8047, 10, -4 }, { 6953, 10, -4 }, { -13047, 10, -4 }, { 1953, 10, -4 }, { -8047, 10, -4 }, { -3047, 10, -4 }, { -929, 10, -4 }, { -7195, 10, -4 }, { -14092, 10, -4 }, { 11997, 10, -4 }, { 12089, 10, -4 }, { -18184, 10, -4 }, { -18092, 10, -4 }, { 13153, 10, -4 }, { -19247, 10, -4 }, { 4115, 10, -4 }, { 13394, 10, -4 }, { -7195, 10, -4 }, { 11, 10, -2 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 8, 8, 9, 10, 11, 12 }, aid2 { 3, 9, 10, 11, 12, 13, 13 } } } } } }, 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 { 221, 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 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 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 "2021.10.14" }, value binary '00000371C07230000000000000000000000000000001200000003060 00000000000048C10000001E00100000000C2CC19807300E804004008002204200000208002020 000088800688881D262284B11BA0302224D0110EA80790D0B10EA0000100001040005000028000 208000000000000000'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 "5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-6-amine" }, { 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 "5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-6-amine" }, { 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 "5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-6-amine" }, { 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 "5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-6-amine" }, { 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 "5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-6-amine" }, { 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 "5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-6-ylamine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C11H13NO2/c12-9-2-1-7-4-10-11(14-6-13-10)5-8(7)3- 9/h4-5,9H,1-3,6,12H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "AWSBQWZZLBPUQH-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 { 15, 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 "191.094628657" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C11H13NO2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "191.23" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CC2=CC3=C(C=C2CC1N)OCO3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CC2=CC3=C(C=C2CC1N)OCO3" }, { 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 { 445, 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 "191.094628657" } }, count { heavy-atom 14, 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 } } }