PC-Compounds ::= { { id { id cid 25162560 }, 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 }, element { cl, s, o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 7, value -1 }, { aid 12, value 1 } } }, bonds { aid1 { 1, 2, 2, 2, 2, 5, 6, 7, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 27, 27, 28, 28, 29, 30, 30, 30, 31, 31 }, aid2 { 32, 3, 4, 9, 18, 19, 26, 12, 12, 13, 14, 15, 16, 17, 19, 25, 45, 29, 15, 33, 34, 16, 35, 36, 37, 38, 39, 40, 19, 41, 42, 20, 21, 22, 43, 23, 44, 24, 46, 24, 47, 26, 27, 28, 30, 29, 48, 31, 49, 32, 51, 52, 53, 32, 50 }, order { single, double, double, single, single, double, double, single, double, 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, double, single, double, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, 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, 53 }, conformers { { x { { 45981, 10, -4 }, { 89282, 10, -4 }, { 84282, 10, -4 }, { 94282, 10, -4 }, { 63301, 10, -4 }, { 132583, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 97942, 10, -4 }, { 54641, 10, -4 }, { 106603, 10, -4 }, { 97942, 10, -4 }, { 115263, 10, -4 }, { 106603, 10, -4 }, { 115263, 10, -4 }, { 45981, 10, -4 }, { 123923, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 123923, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 75947, 10, -4 }, { 67976, 10, -4 }, { 82742, 10, -4 }, { 86728, 10, -4 }, { 61181, 10, -4 }, { 57196, 10, -4 }, { 67976, 10, -4 }, { 75947, 10, -4 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 106603, 10, -4 }, { 92573, 10, -4 }, { 40611, 10, -4 }, { 120632, 10, -4 }, { 106603, 10, -4 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 130123, 10, -4 }, { 123923, 10, -4 }, { 117723, 10, -4 } }, y { { -525, 10, -2 }, { 225, 10, -2 }, { 3116, 10, -3 }, { 1384, 10, -3 }, { -125, 10, -2 }, { 375, 10, -2 }, { -375, 10, -2 }, { -525, 10, -2 }, { 175, 10, -2 }, { 75, 10, -2 }, { -125, 10, -2 }, { -425, 10, -2 }, { 225, 10, -2 }, { 75, 10, -2 }, { 175, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { 275, 10, -2 }, { -75, 10, -2 }, { 225, 10, -2 }, { 375, 10, -2 }, { 275, 10, -2 }, { 425, 10, -2 }, { 375, 10, -2 }, { -225, 10, -2 }, { 425, 10, -2 }, { -275, 10, -2 }, { -275, 10, -2 }, { -375, 10, -2 }, { 525, 10, -2 }, { -375, 10, -2 }, { -425, 10, -2 }, { 2725, 10, -3 }, { 2725, 10, -3 }, { 1674, 10, -4 }, { 8577, 10, -4 }, { 23326, 10, -4 }, { 16423, 10, -4 }, { -2249, 10, -4 }, { -2249, 10, -4 }, { 8326, 10, -4 }, { 1423, 10, -4 }, { 163, 10, -2 }, { 406, 10, -2 }, { -94, 10, -2 }, { 244, 10, -2 }, { 487, 10, -2 }, { -244, 10, -2 }, { -244, 10, -2 }, { -406, 10, -2 }, { 525, 10, -2 }, { 587, 10, -2 }, { 525, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 18, 18, 20, 21, 22, 23, 25, 25, 27, 28, 29, 31 }, aid2 { 20, 21, 22, 23, 24, 24, 27, 28, 29, 31, 32, 32 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 798, 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 "2021.05.07" }, value ival 8 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, value ival 6 }, { 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 "2021.05.07" }, value binary '00000371E07BB8004400000000000000000000000000000000003C60 80000000000000014000001E06144000000C0EC1D82432C183D040028902A5525370C200102507 002888198866CA086032C1D7F1942108609400C8C9871888808E10004000040000102000800008 000020000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-N-(4-chloro-3 -nitro-phenyl)acetamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[4-(4-acetylphenyl)sulfonyl-1-piperazinyl]-N-(4-chloro-3 -nitrophenyl)acetamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-N-(4-c hloro-3-nitrophenyl)acetamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-N-(4-chloro-3 -nitrophenyl)acetamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-(4-chloranyl-3-nitro-phenyl)-2-[4-(4-ethanoylphenyl)sulf onylpiperazin-1-yl]ethanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[4-(4-acetylphenyl)sulfonylpiperazino]-N-(4-chloro-3-nit ro-phenyl)acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C20H21ClN4O6S/c1-14(26)15-2-5-17(6-3-15)32(30,31) 24-10-8-23(9-11-24)13-20(27)22-16-4-7-18(21)19(12-16)25(28)29/h2-7,12H,8-11,13 H2,1H3,(H,22,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "JWRZTKFOKVLBDT-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 19, 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 "480.0870333" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H21ClN4O6S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "480.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(=O)C1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)CC(=O)NC3=CC(=C(C=C3 )Cl)[N+](=O)[O-]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(=O)C1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)CC(=O)NC3=CC(=C(C=C3 )Cl)[N+](=O)[O-]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 141, 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 "480.0870333" } }, 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 } } }