PC-Compounds ::= { { id { id cid 54686053 }, 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 }, element { cl, cl, o, o, o, o, o, o, n, 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, h, h, h, h, h, h }, charge { { aid 10, value 1 } } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 19, 20, 20, 20, 22, 23, 23, 24, 24, 24 }, aid2 { 19, 19, 13, 21, 14, 36, 16, 37, 18, 39, 21, 22, 12, 22, 31, 23, 40, 41, 42, 12, 14, 15, 25, 13, 26, 19, 20, 16, 27, 18, 21, 17, 28, 18, 29, 30, 32, 33, 34, 35, 23, 24, 38, 43, 44, 45 }, order { single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 12, top 14, bottom 15, below 25, parity any, type tetrahedral }, tetrahedral { center 12, above 9, top 11, bottom 13, below 26, parity any, type tetrahedral }, tetrahedral { center 13, above 3, top 12, bottom 19, below 20, parity any, type tetrahedral }, tetrahedral { center 14, above 4, top 11, bottom 16, below 27, parity any, type tetrahedral }, tetrahedral { center 16, above 5, top 14, bottom 17, below 28, parity any, type tetrahedral }, tetrahedral { center 23, above 10, top 22, bottom 24, below 38, 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 }, conformers { { x { { 84343, 10, -4 }, { 84343, 10, -4 }, { 69343, 10, -4 }, { 43198, 10, -4 }, { 25381, 10, -4 }, { 43198, 10, -4 }, { 60682, 10, -4 }, { 78003, 10, -4 }, { 60682, 10, -4 }, { 78003, 10, -4 }, { 52022, 10, -4 }, { 60682, 10, -4 }, { 69343, 10, -4 }, { 43083, 10, -4 }, { 52022, 10, -4 }, { 34022, 10, -4 }, { 34022, 10, -4 }, { 43083, 10, -4 }, { 79343, 10, -4 }, { 74343, 10, -4 }, { 60682, 10, -4 }, { 69343, 10, -4 }, { 69343, 10, -4 }, { 60682, 10, -4 }, { 5207, 10, -3 }, { 66052, 10, -4 }, { 37744, 10, -4 }, { 28647, 10, -4 }, { 27914, 10, -4 }, { 31932, 10, -4 }, { 55313, 10, -4 }, { 85543, 10, -4 }, { 79712, 10, -4 }, { 77443, 10, -4 }, { 68973, 10, -4 }, { 37865, 10, -4 }, { 2, 10, 0 }, { 69343, 10, -4 }, { 37865, 10, -4 }, { 83372, 10, -4 }, { 74903, 10, -4 }, { 81103, 10, -4 }, { 63783, 10, -4 }, { 55313, 10, -4 }, { 57582, 10, -4 } }, y { { -14591, 10, -4 }, { 2729, 10, -4 }, { -15931, 10, -4 }, { 9415, 10, -4 }, { -689, 10, -4 }, { -31277, 10, -4 }, { -30931, 10, -4 }, { 9069, 10, -4 }, { 9069, 10, -4 }, { 29069, 10, -4 }, { -5931, 10, -4 }, { -931, 10, -4 }, { -5931, 10, -4 }, { -584, 10, -4 }, { -15931, 10, -4 }, { -5723, 10, -4 }, { -16139, 10, -4 }, { -21277, 10, -4 }, { -5931, 10, -4 }, { 2729, 10, -4 }, { -20931, 10, -4 }, { 14069, 10, -4 }, { 24069, 10, -4 }, { 29069, 10, -4 }, { 269, 10, -4 }, { 2169, 10, -4 }, { 2567, 10, -4 }, { -8812, 10, -4 }, { -15078, 10, -4 }, { -21976, 10, -4 }, { 12169, 10, -4 }, { -5931, 10, -4 }, { -371, 10, -4 }, { 8099, 10, -4 }, { 5829, 10, -4 }, { 12577, 10, -4 }, { -3769, 10, -4 }, { 30269, 10, -4 }, { -34439, 10, -4 }, { 32169, 10, -4 }, { 34439, 10, -4 }, { 237, 10, -2 }, { 34439, 10, -4 }, { 32169, 10, -4 }, { 237, 10, -2 } }, style { annotation { wavy, wavy, wavy, wavy, wavy, wavy }, aid1 { 11, 12, 13, 14, 16, 23 }, aid2 { 15, 9, 20, 4, 5, 10 } } } } } }, charge 1, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 584, 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 6 }, { 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 5 }, { 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 3 }, { 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 '00000371E07338000600000000000000000000000000000000002440 00000000000000800000001E02100800000D7FE180C6020802C00600880201D018000000002020 0000088188034803541201A00017500007D600992103FEECFCCE00000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[2-[[3-(dichloromethyl)-5,6,8-trihydroxy-3-methyl-1-oxo-4a ,5,6,7-tetrahydro-4H-isochromen-4-yl]amino]-1-methyl-2-oxo-ethyl]ammonium" }, { 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 "[1-[[3-(dichloromethyl)-5,6,8-trihydroxy-3-methyl-1-oxo-4a ,5,6,7-tetrahydro-4H-2-benzopyran-4-yl]amino]-1-oxopropan-2-yl]ammonium" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[1-[[3-(dichloromethyl)-5,6,8-trihydroxy-3-methyl-1-oxo-4< I>a,5,6,7-tetrahydro-4H-isochromen-4-yl]amino]-1-oxopropan-2-yl]aza nium" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[1-[[3-(dichloromethyl)-5,6,8-trihydroxy-3-methyl-1-oxo-4a ,5,6,7-tetrahydro-4H-isochromen-4-yl]amino]-1-oxopropan-2-yl]azanium" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[1-[[3-[bis(chloranyl)methyl]-3-methyl-5,6,8-tris(oxidanyl )-1-oxidanylidene-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]amino]-1-oxidanyliden e-propan-2-yl]azanium" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[2-[[3-(dichloromethyl)-5,6,8-trihydroxy-1-keto-3-methyl-4 a,5,6,7-tetrahydro-4H-isochromen-4-yl]amino]-2-keto-1-methyl-ethyl]ammonium" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C14H20Cl2N2O6/c1-4(17)11(22)18-10-8-7(5(19)3-6(20 )9(8)21)12(23)24-14(10,2)13(15)16/h4,6,8-10,13,19-21H,3,17H2,1-2H3,(H,18,22)/p +1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "RBCHRRIVFAIGFI-UHFFFAOYSA-O" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { -3, 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 "383.0776668" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C14H21Cl2N2O6+" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "384.2" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C(=O)NC1C2C(C(CC(=C2C(=O)OC1(C)C(Cl)Cl)O)O)O)[NH3+]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C(=O)NC1C2C(C(CC(=C2C(=O)OC1(C)C(Cl)Cl)O)O)O)[NH3+]" }, { 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 { 144, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "383.0776668" } }, count { heavy-atom 24, atom-chiral 6, atom-chiral-def 0, atom-chiral-undef 6, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }