PC-Compounds ::= { { id { id cid 56394528 }, 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 { s, o, o, o, o, n, n, n, 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, h, h }, charge { { aid 4, value -1 }, { aid 8, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 16, 17, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27 }, aid2 { 19, 22, 13, 14, 8, 8, 9, 10, 13, 11, 12, 14, 23, 11, 28, 29, 12, 30, 31, 32, 33, 34, 35, 15, 16, 20, 21, 24, 36, 37, 18, 25, 26, 38, 19, 39, 40, 41, 42, 23, 43, 27, 44, 23, 27, 51, 52, 53, 45, 46, 47, 48, 49, 50, 54 }, order { 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, 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, 54 }, conformers { { x { { 54641, 10, -4 }, { 97942, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 97942, 10, -4 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 97942, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 104048, 10, -4 }, { 100063, 10, -4 }, { 78501, 10, -4 }, { 74516, 10, -4 }, { 100063, 10, -4 }, { 104048, 10, -4 }, { 74516, 10, -4 }, { 78501, 10, -4 }, { 104048, 10, -4 }, { 100063, 10, -4 }, { 2866, 10, -3 }, { 41306, 10, -4 }, { 33335, 10, -4 }, { 41996, 10, -4 }, { 49966, 10, -4 }, { 85991, 10, -4 }, { 71962, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 2246, 10, -3 }, { 2866, 10, -3 }, { 3486, 10, -3 }, { 91742, 10, -4 }, { 97942, 10, -4 }, { 104142, 10, -4 }, { 57932, 10, -4 } }, y { { 3, 10, 0 }, { 15, 10, -1 }, { -35, 10, -1 }, { 45, 10, -1 }, { 45, 10, -1 }, { 0, 10, 0 }, { -2, 10, 0 }, { 4, 10, 0 }, { -5, 10, -1 }, { -5, 10, -1 }, { -15, 10, -1 }, { -15, 10, -1 }, { 1, 10, 0 }, { -3, 10, 0 }, { 15, 10, -1 }, { -35, 10, -1 }, { 25, 10, -1 }, { 3, 10, 0 }, { 25, 10, -1 }, { 25, 10, -1 }, { 1, 10, 0 }, { 25, 10, -1 }, { 3, 10, 0 }, { -45, 10, -1 }, { 3, 10, 0 }, { 15, 10, -1 }, { 15, 10, -1 }, { -6077, 10, -4 }, { 826, 10, -4 }, { 826, 10, -4 }, { -6077, 10, -4 }, { -20826, 10, -4 }, { -13923, 10, -4 }, { -13923, 10, -4 }, { -20826, 10, -4 }, { -36077, 10, -4 }, { -29174, 10, -4 }, { 312, 10, -2 }, { 3475, 10, -3 }, { 3475, 10, -3 }, { 2025, 10, -3 }, { 2025, 10, -3 }, { 281, 10, -2 }, { 38, 10, -2 }, { 35369, 10, -4 }, { 331, 10, -2 }, { 24631, 10, -4 }, { 15, 10, -1 }, { 88, 10, -2 }, { 15, 10, -1 }, { -45, 10, -1 }, { -512, 10, -2 }, { -45, 10, -1 }, { 119, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 15, 15, 20, 21, 22, 22 }, aid2 { 20, 21, 23, 27, 23, 27 } } } } } }, 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 { 53, 10, 1 } }, { 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 5 }, { 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 0 }, { 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 '00000371E07B38004000000000000000000000000000000000003C40 00000000000000010000001E04040000000D08C5D804B2C183104008890225525300820000240A 1028881D0864CA086032A09591942108608600A8C9871C88008E10000040000001002000008000 000200000000000000'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 "1-[4-(4-isopentylsulfanyl-3-nitro-benzoyl)piperazin-1-yl]p ropan-1-one" }, { 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 "1-[4-[[4-(3-methylbutylthio)-3-nitrophenyl]-oxomethyl]-1-p iperazinyl]-1-propanone" }, { 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 "1-[4-[4-(3-methylbutylsulfanyl)-3-nitrobenzoyl]piperazin-1 -yl]propan-1-one" }, { 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 "1-[4-[4-(3-methylbutylsulfanyl)-3-nitrobenzoyl]piperazin-1 -yl]propan-1-one" }, { 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 "1-[4-[4-(3-methylbutylsulfanyl)-3-nitro-phenyl]carbonylpip erazin-1-yl]propan-1-one" }, { 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 "1-[4-[4-(isoamylthio)-3-nitro-benzoyl]piperazino]propan-1- one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C19H27N3O4S/c1-4-18(23)20-8-10-21(11-9-20)19(24)1 5-5-6-17(16(13-15)22(25)26)27-12-7-14(2)3/h5-6,13-14H,4,7-12H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "YLFAMXCWCSLSKS-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 { 32, 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 "393.17222752" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H27N3O4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "393.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC(=O)N1CCN(CC1)C(=O)C2=CC(=C(C=C2)SCCC(C)C)[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 "CCC(=O)N1CCN(CC1)C(=O)C2=CC(=C(C=C2)SCCC(C)C)[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 { 112, 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 "393.17222752" } }, count { heavy-atom 27, 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 } } }