PC-Compounds ::= { { id { id cid 65647 }, 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 }, element { cl, cl, s, o, o, o, n, n, c, c, c, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 3, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 24, 24, 24, 25, 26, 27, 28, 28, 29, 29, 29, 30, 30, 31, 31, 32 }, aid2 { 23, 27, 4, 5, 10, 14, 13, 9, 11, 13, 15, 16, 10, 33, 34, 35, 36, 12, 17, 15, 18, 16, 20, 21, 19, 37, 38, 22, 39, 23, 40, 27, 28, 25, 41, 26, 42, 23, 43, 25, 26, 29, 44, 45, 30, 31, 46, 47, 48, 49, 32, 50, 32, 51, 52 }, order { single, single, double, double, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, double, single, single, double, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single } }, 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 }, conformers { { x { { 70444, 10, -4 }, { 55096, 10, -4 }, { 33104, 10, -4 }, { 23355, 10, -4 }, { 42853, 10, -4 }, { 2, 10, 0 }, { 35984, 10, -4 }, { 26235, 10, -4 }, { 38209, 10, -4 }, { 30879, 10, -4 }, { 43802, 10, -4 }, { 43802, 10, -4 }, { 26235, 10, -4 }, { 35329, 10, -4 }, { 35984, 10, -4 }, { 21896, 10, -4 }, { 52742, 10, -4 }, { 52742, 10, -4 }, { 38209, 10, -4 }, { 44885, 10, -4 }, { 27999, 10, -4 }, { 61803, 10, -4 }, { 61803, 10, -4 }, { 3978, 10, -3 }, { 4711, 10, -3 }, { 30224, 10, -4 }, { 47765, 10, -4 }, { 30879, 10, -4 }, { 42005, 10, -4 }, { 4999, 10, -3 }, { 33104, 10, -4 }, { 4266, 10, -3 }, { 41573, 10, -4 }, { 43922, 10, -4 }, { 27515, 10, -4 }, { 25166, 10, -4 }, { 17049, 10, -4 }, { 17049, 10, -4 }, { 5267, 10, -3 }, { 5267, 10, -3 }, { 4943, 10, -3 }, { 22074, 10, -4 }, { 6716, 10, -3 }, { 53035, 10, -4 }, { 25679, 10, -4 }, { 24954, 10, -4 }, { 3596, 10, -3 }, { 43384, 10, -4 }, { 4805, 10, -3 }, { 55915, 10, -4 }, { 28559, 10, -4 }, { 44039, 10, -4 } }, y { { 28266, 10, -4 }, { 35155, 10, -4 }, { -1951, 10, -3 }, { -21736, 10, -4 }, { -17285, 10, -4 }, { 1197, 10, -4 }, { 679, 10, -3 }, { 27034, 10, -4 }, { -2959, 10, -4 }, { -9761, 10, -4 }, { 13025, 10, -4 }, { 23025, 10, -4 }, { 9015, 10, -4 }, { -2926, 10, -3 }, { 2926, 10, -3 }, { 18025, 10, -4 }, { 7678, 10, -4 }, { 28371, 10, -4 }, { 39009, 10, -4 }, { -32207, 10, -4 }, { -36061, 10, -4 }, { 12817, 10, -4 }, { 23233, 10, -4 }, { -48758, 10, -4 }, { -41956, 10, -4 }, { -45811, 10, -4 }, { 41956, 10, -4 }, { 45811, 10, -4 }, { -58508, 10, -4 }, { 51706, 10, -4 }, { 5556, 10, -3 }, { 58508, 10, -4 }, { -8168, 10, -4 }, { -551, 10, -4 }, { -4553, 10, -4 }, { -12169, 10, -4 }, { 2189, 10, -3 }, { 14159, 10, -4 }, { 1479, 10, -4 }, { 34571, 10, -4 }, { -2799, 10, -3 }, { -34234, 10, -4 }, { 9696, 10, -4 }, { -43784, 10, -4 }, { -50028, 10, -4 }, { 43983, 10, -4 }, { -59887, 10, -4 }, { -64552, 10, -4 }, { -57128, 10, -4 }, { 53533, 10, -4 }, { 59777, 10, -4 }, { 64552, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 11, 11, 12, 14, 14, 17, 18, 19, 19, 20, 21, 22, 24, 24, 27, 28, 30, 31 }, aid2 { 12, 17, 18, 20, 21, 22, 23, 27, 28, 25, 26, 23, 25, 26, 30, 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 { 805, 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 4 }, { 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 0 }, { 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 5 }, { 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 '00000371E07B30004600000000000000000000000000000000003060 C0000400000000015000001E06000000000C0AC5D824B2C18300000AA80325725470C20000210F 10088818A866980860A2E19391942008608600E8C8071080C00E10004020000300002000804000 060000000000000000'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 "7-chloro-5-(2-chlorophenyl)-1-[2-(p-tolylsulfonyl)ethyl]-3 H-1,4-benzodiazepin-2-one" }, { 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 "7-chloro-5-(2-chlorophenyl)-1-[2-(4-methylphenyl)sulfonyle thyl]-3H-1,4-benzodiazepin-2-one" }, { 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 "7-chloro-5-(2-chlorophenyl)-1-[2-(4-methylphenyl)sulfonyle thyl]-3H-1,4-benzodiazepin-2-one" }, { 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 "7-chloro-5-(2-chlorophenyl)-1-[2-(4-methylphenyl)sulfonyle thyl]-3H-1,4-benzodiazepin-2-one" }, { 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 "7-chloranyl-5-(2-chlorophenyl)-1-[2-(4-methylphenyl)sulfon ylethyl]-3H-1,4-benzodiazepin-2-one" }, { 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 "7-chloro-5-(2-chlorophenyl)-1-(2-tosylethyl)-3H-1,4-benzod iazepin-2-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C24H20Cl2N2O3S/c1-16-6-9-18(10-7-16)32(30,31)13-1 2-28-22-11-8-17(25)14-20(22)24(27-15-23(28)29)19-4-2-3-5-21(19)26/h2-11,14H,12 -13,15H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "FFZOBTGTWSRRMB-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 46, 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 "486.0571691" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C24H20Cl2N2O3S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "487.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC=C(C=C1)S(=O)(=O)CCN2C(=O)CN=C(C3=C2C=CC(=C3)Cl)C4=C C=CC=C4Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC=C(C=C1)S(=O)(=O)CCN2C(=O)CN=C(C3=C2C=CC(=C3)Cl)C4=C C=CC=C4Cl" }, { 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 { 752, 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 "486.0571691" } }, count { heavy-atom 32, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }