PC-Compounds ::= { { id { id cid 24847472 }, 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, 55, 56, 57 }, element { cl, cl, p, o, o, o, o, n, n, n, n, c, c, c, c, 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, 3, 3, 4, 6, 6, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 29, 29, 30, 30, 31, 31, 32 }, aid2 { 24, 25, 4, 5, 8, 9, 14, 10, 55, 22, 12, 36, 15, 16, 12, 22, 22, 23, 50, 13, 33, 14, 34, 35, 37, 38, 24, 39, 40, 25, 41, 42, 18, 19, 26, 20, 43, 44, 21, 27, 21, 29, 30, 26, 28, 46, 47, 48, 49, 45, 28, 51, 52, 31, 53, 32, 54, 32, 56, 57 }, order { single, single, single, double, 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, single, double, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 3, above 4, top 5, bottom 8, below 9, parity any, type tetrahedral }, tetrahedral { center 12, above 8, top 10, bottom 13, below 33, 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, 55, 56, 57 }, conformers { { x { { 153883, 10, -4 }, { 143305, 10, -4 }, { 120027, 10, -4 }, { 116974, 10, -4 }, { 127433, 10, -4 }, { 99867, 10, -4 }, { 83987, 10, -4 }, { 113307, 10, -4 }, { 129549, 10, -4 }, { 96814, 10, -4 }, { 80321, 10, -4 }, { 103534, 10, -4 }, { 10048, 10, -3 }, { 1072, 10, -2 }, { 136955, 10, -4 }, { 131666, 10, -4 }, { 53364, 10, -4 }, { 45274, 10, -4 }, { 50274, 10, -4 }, { 37183, 10, -4 }, { 40274, 10, -4 }, { 8704, 10, -3 }, { 70547, 10, -4 }, { 146477, 10, -4 }, { 141189, 10, -4 }, { 63518, 10, -4 }, { 57123, 10, -4 }, { 67328, 10, -4 }, { 27029, 10, -4 }, { 33424, 10, -4 }, { 2, 10, 0 }, { 23219, 10, -4 }, { 105427, 10, -4 }, { 94995, 10, -4 }, { 96682, 10, -4 }, { 1152, 10, -2 }, { 101955, 10, -4 }, { 109545, 10, -4 }, { 139845, 10, -4 }, { 132055, 10, -4 }, { 125471, 10, -4 }, { 130827, 10, -4 }, { 49422, 10, -4 }, { 41125, 10, -4 }, { 65365, 10, -4 }, { 143588, 10, -4 }, { 151378, 10, -4 }, { 147384, 10, -4 }, { 142028, 10, -4 }, { 82214, 10, -4 }, { 55139, 10, -4 }, { 71459, 10, -4 }, { 25182, 10, -4 }, { 35408, 10, -4 }, { 95701, 10, -4 }, { 1394, 10, -3 }, { 19088, 10, -4 } }, y { { 6605, 10, -4 }, { -26381, 10, -4 }, { -727, 10, -4 }, { -1025, 10, -3 }, { 5992, 10, -4 }, { 21489, 10, -4 }, { 328, 10, -4 }, { 6678, 10, -4 }, { -3781, 10, -4 }, { 11967, 10, -4 }, { 17256, 10, -4 }, { 4561, 10, -4 }, { -4961, 10, -4 }, { -12367, 10, -4 }, { 2939, 10, -4 }, { -13554, 10, -4 }, { 20503, 10, -4 }, { 26381, 10, -4 }, { 10993, 10, -4 }, { 20503, 10, -4 }, { 10993, 10, -4 }, { 985, 10, -3 }, { 15139, 10, -4 }, { -115, 10, -4 }, { -16608, 10, -4 }, { 22826, 10, -4 }, { 3145, 10, -4 }, { 5232, 10, -4 }, { 22826, 10, -4 }, { 3145, 10, -4 }, { 15139, 10, -4 }, { 5232, 10, -4 }, { 10465, 10, -4 }, { -2071, 10, -4 }, { -9861, 10, -4 }, { 12582, 10, -4 }, { -15672, 10, -4 }, { -18106, 10, -4 }, { 8424, 10, -4 }, { 6737, 10, -4 }, { -13795, 10, -4 }, { -19697, 10, -4 }, { 30989, 10, -4 }, { 30989, 10, -4 }, { 28744, 10, -4 }, { -56, 10, -2 }, { -3913, 10, -4 }, { -16368, 10, -4 }, { -10465, 10, -4 }, { 2316, 10, -3 }, { -2729, 10, -4 }, { 609, 10, -4 }, { 28744, 10, -4 }, { -2729, 10, -4 }, { 26081, 10, -4 }, { 16451, 10, -4 }, { 609, 10, -4 } }, style { annotation { wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 12, 17, 17, 19, 20, 20, 21, 23, 23, 27, 29, 30, 31 }, aid2 { 9, 10, 19, 26, 27, 21, 29, 30, 26, 28, 28, 31, 32, 32 } } } } } }, 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 { 699, 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 6 }, { 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 3 }, { 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 '00000371E07BB8020600000000000000000000000001800000003C60 80000000000060014000001E02148820000C0BE1984631C082D001108842244250808200002102 00288880086488882022C09191C420086A9702C8C8271080C00E88000040001000001000008000 200001000008000000'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 "1-[2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2lambda5-oxazapho sphinan-4-yl]-3-(9H-fluoren-2-yl)-1-hydroxy-urea" }, { 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 "1-[2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2lambda5-oxazapho sphorinan-4-yl]-3-(9H-fluoren-2-yl)-1-hydroxyurea" }, { 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 "1-[2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2λ5-oxazaphosphinan-4-yl]-3-(9H-fluoren-2-yl)-1-hydroxyurea" }, { 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 "1-[2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2lambda5-oxazapho sphinan-4-yl]-3-(9H-fluoren-2-yl)-1-hydroxyurea" }, { 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 "1-[2-[bis(2-chloroethyl)amino]-2-oxidanylidene-1,3,2lambda 5-oxazaphosphinan-4-yl]-3-(9H-fluoren-2-yl)-1-oxidanyl-urea" }, { 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 "1-[2-[bis(2-chloroethyl)amino]-2-keto-1,3,2lambda5-oxazaph osphorinan-4-yl]-3-(9H-fluoren-2-yl)-1-hydroxy-urea" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C21H25Cl2N4O4P/c22-8-10-26(11-9-23)32(30)25-20(7- 12-31-32)27(29)21(28)24-17-5-6-19-16(14-17)13-15-3-1-2-4-18(15)19/h1-6,14,20,2 9H,7-13H2,(H,24,28)(H,25,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "PJRWKVFIYLQKBV-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 { 29, 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 "498.0990477" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C21H25Cl2N4O4P" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "499.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1COP(=O)(NC1N(C(=O)NC2=CC3=C(C=C2)C4=CC=CC=C4C3)O)N(CCCl) CCCl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1COP(=O)(NC1N(C(=O)NC2=CC3=C(C=C2)C4=CC=CC=C4C3)O)N(CCCl) CCCl" }, { 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 { 941, 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 "498.0990477" } }, count { heavy-atom 32, 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 } } }