PC-Compounds ::= { { id { id cid 54731487 }, 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, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, element { cl, cl, o, o, o, o, o, o, o, n, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 21, 22, 22, 22, 24, 24, 24, 25, 25, 25, 27, 28, 28, 29, 29, 29 }, aid2 { 21, 21, 15, 23, 16, 42, 18, 45, 20, 46, 23, 26, 27, 14, 24, 34, 26, 48, 49, 28, 53, 54, 14, 16, 17, 30, 15, 31, 21, 22, 18, 32, 20, 23, 19, 33, 20, 35, 36, 37, 38, 39, 40, 25, 26, 41, 27, 43, 44, 28, 29, 47, 50, 51, 52 }, order { single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, 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, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 14, top 16, bottom 17, below 30, parity any, type tetrahedral }, tetrahedral { center 14, above 10, top 13, bottom 15, below 31, parity any, type tetrahedral }, tetrahedral { center 15, above 3, top 14, bottom 21, below 22, parity any, type tetrahedral }, tetrahedral { center 16, above 4, top 13, bottom 18, below 32, parity any, type tetrahedral }, tetrahedral { center 18, above 5, top 16, bottom 19, below 33, parity any, type tetrahedral }, tetrahedral { center 24, above 10, top 25, bottom 26, below 41, parity any, type tetrahedral }, tetrahedral { center 28, above 12, top 27, bottom 29, below 47, 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, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, 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 }, { 86663, 10, -4 }, { 60682, 10, -4 }, { 60682, 10, -4 }, { 103984, 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 }, { 78003, 10, -4 }, { 69343, 10, -4 }, { 86663, 10, -4 }, { 95323, 10, -4 }, { 95323, 10, -4 }, { 5207, 10, -3 }, { 66052, 10, -4 }, { 37744, 10, -4 }, { 28647, 10, -4 }, { 55313, 10, -4 }, { 27914, 10, -4 }, { 31932, 10, -4 }, { 85543, 10, -4 }, { 79712, 10, -4 }, { 77443, 10, -4 }, { 68973, 10, -4 }, { 63973, 10, -4 }, { 37865, 10, -4 }, { 74018, 10, -4 }, { 81988, 10, -4 }, { 2, 10, 0 }, { 37865, 10, -4 }, { 100693, 10, -4 }, { 60682, 10, -4 }, { 55313, 10, -4 }, { 89124, 10, -4 }, { 95323, 10, -4 }, { 101524, 10, -4 }, { 109353, 10, -4 }, { 103984, 10, -4 } }, y { { -15006, 10, -4 }, { 2314, 10, -4 }, { -16346, 10, -4 }, { 9, 10, -1 }, { -1105, 10, -4 }, { -31692, 10, -4 }, { -31346, 10, -4 }, { 28654, 10, -4 }, { 23654, 10, -4 }, { 8654, 10, -4 }, { 28654, 10, -4 }, { 13654, 10, -4 }, { -6346, 10, -4 }, { -1346, 10, -4 }, { -6346, 10, -4 }, { -999, 10, -4 }, { -16346, 10, -4 }, { -6138, 10, -4 }, { -16554, 10, -4 }, { -21693, 10, -4 }, { -6346, 10, -4 }, { 2314, 10, -4 }, { -21346, 10, -4 }, { 13654, 10, -4 }, { 8654, 10, -4 }, { 23654, 10, -4 }, { 13654, 10, -4 }, { 8654, 10, -4 }, { -1346, 10, -4 }, { -146, 10, -4 }, { 1754, 10, -4 }, { 2152, 10, -4 }, { -9228, 10, -4 }, { 11754, 10, -4 }, { -15493, 10, -4 }, { -22391, 10, -4 }, { -6346, 10, -4 }, { -786, 10, -4 }, { 7684, 10, -4 }, { 5414, 10, -4 }, { 16754, 10, -4 }, { 12162, 10, -4 }, { 3904, 10, -4 }, { 3904, 10, -4 }, { -4184, 10, -4 }, { -34854, 10, -4 }, { 5554, 10, -4 }, { 34854, 10, -4 }, { 25554, 10, -4 }, { -1346, 10, -4 }, { -7546, 10, -4 }, { -1346, 10, -4 }, { 10554, 10, -4 }, { 19854, 10, -4 } }, style { annotation { wavy, wavy, wavy, wavy, wavy, wavy, wavy }, aid1 { 13, 14, 15, 16, 18, 24, 28 }, aid2 { 17, 10, 22, 4, 5, 25, 12 } } } } } }, 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 { 732, 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 9 }, { 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 6 }, { 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 7 }, { 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 '00000371E07B38000600000000000000000000000000000000002440 00000000000000800000001E02100800000D7FE180C6020802C00600880281D018000000002020 0000088188034803541A01A02017500007D000992103FFEDFCDE00000000000000000000000000 000000000000000000'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-amino-2-[[3-(dichloromethyl)-5,6,8-trihydroxy-3-methyl-1 -oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]amino]-4-oxo-hexanamide" }, { 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-amino-2-[[3-(dichloromethyl)-5,6,8-trihydroxy-3-methyl-1 -oxo-4a,5,6,7-tetrahydro-4H-2-benzopyran-4-yl]amino]-4-oxohexanamide" }, { 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-amino-2-[[3-(dichloromethyl)-5,6,8-trihydroxy-3-methyl-1 -oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]amino]-4-oxohexanami de" }, { 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-amino-2-[[3-(dichloromethyl)-5,6,8-trihydroxy-3-methyl-1 -oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]amino]-4-oxohexanamide" }, { 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-azanyl-2-[[3-[bis(chloranyl)methyl]-3-methyl-5,6,8-tris( oxidanyl)-1-oxidanylidene-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]amino]-4-oxid anylidene-hexanamide" }, { 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-amino-2-[[3-(dichloromethyl)-5,6,8-trihydroxy-1-keto-3-m ethyl-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]amino]-4-keto-hexanamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C17H25Cl2N3O7/c1-5(20)7(23)3-6(14(21)27)22-13-11- 10(8(24)4-9(25)12(11)26)15(28)29-17(13,2)16(18)19/h5-6,9,11-13,16,22,24-26H,3- 4,20H2,1-2H3,(H2,21,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "MVQRHIQTRCXASG-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 { -9, 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 "453.1069555" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C17H25Cl2N3O7" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "454.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C(=O)CC(C(=O)N)NC1C2C(C(CC(=C2C(=O)OC1(C)C(Cl)Cl)O)O)O)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C(=O)CC(C(=O)N)NC1C2C(C(CC(=C2C(=O)OC1(C)C(Cl)Cl)O)O)O)N" }, { 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 { 185, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "453.1069555" } }, count { heavy-atom 29, atom-chiral 7, atom-chiral-def 0, atom-chiral-undef 7, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }