PC-Compounds ::= { { id { id cid 56187248 }, 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 { s, s, 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, 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 8, value -1 }, { aid 12, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 5, 8, 9, 10, 10, 11, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 27, 27, 28, 28, 29, 29, 29, 30, 31, 31, 31 }, aid2 { 3, 4, 10, 18, 6, 7, 24, 29, 17, 12, 12, 13, 14, 15, 16, 17, 20, 15, 32, 33, 16, 34, 35, 36, 37, 38, 39, 19, 20, 21, 22, 23, 27, 28, 40, 25, 41, 26, 42, 25, 26, 43, 44, 30, 45, 30, 46, 31, 47, 48, 49, 50, 51, 52 }, order { double, double, single, single, double, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { 45981, 10, -4 }, { 80622, 10, -4 }, { 35981, 10, -4 }, { 55981, 10, -4 }, { 3732, 10, -3 }, { 75622, 10, -4 }, { 85622, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 89282, 10, -4 }, { 45981, 10, -4 }, { 89282, 10, -4 }, { 31215, 10, -4 }, { 352, 10, -2 }, { 56762, 10, -4 }, { 60747, 10, -4 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 60747, 10, -4 }, { 56762, 10, -4 }, { 6001, 10, -3 }, { 49272, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 77331, 10, -4 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 91403, 10, -4 }, { 95388, 10, -4 }, { 45981, 10, -4 }, { 95482, 10, -4 }, { 89282, 10, -4 }, { 83082, 10, -4 } }, y { { -225, 10, -2 }, { 375, 10, -2 }, { -225, 10, -2 }, { -225, 10, -2 }, { 225, 10, -2 }, { 4616, 10, -3 }, { 2884, 10, -3 }, { -375, 10, -2 }, { -225, 10, -2 }, { -125, 10, -2 }, { 75, 10, -2 }, { -325, 10, -2 }, { -75, 10, -2 }, { -75, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { 175, 10, -2 }, { -325, 10, -2 }, { 225, 10, -2 }, { -375, 10, -2 }, { -375, 10, -2 }, { 325, 10, -2 }, { 175, 10, -2 }, { 325, 10, -2 }, { 375, 10, -2 }, { 225, 10, -2 }, { -475, 10, -2 }, { -475, 10, -2 }, { 425, 10, -2 }, { -525, 10, -2 }, { 525, 10, -2 }, { -6423, 10, -4 }, { -13326, 10, -4 }, { -13326, 10, -4 }, { -6423, 10, -4 }, { 8326, 10, -4 }, { 1423, 10, -4 }, { 1423, 10, -4 }, { 8326, 10, -4 }, { -344, 10, -2 }, { 356, 10, -2 }, { 113, 10, -2 }, { 437, 10, -2 }, { 194, 10, -2 }, { -506, 10, -2 }, { -506, 10, -2 }, { 36674, 10, -4 }, { 43577, 10, -4 }, { -587, 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, 19, 19, 20, 21, 22, 23, 24, 24, 27, 28 }, aid2 { 20, 21, 22, 23, 27, 28, 25, 26, 25, 26, 30, 30 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 858, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 8 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 5 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07B38006000000000000000000000000000000000003C60 80000000000000014000001E04044000000C08C5D804B2C18310400A890225525370C20010240A 1028881D0864CA086032A09591942108608600A8C9871888008E10000000000001002000000000 000200000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(4-ethylsulfonylphenyl)-[4-(2-nitrophenyl)sulfonylpiperazi n-1-yl]methanone" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(4-ethylsulfonylphenyl)-[4-(2-nitrophenyl)sulfonyl-1-piper azinyl]methanone" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(4-ethylsulfonylphenyl)-[4-(2-nitrophenyl)sulfonylpiperazi n-1-yl]methanone" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(4-ethylsulfonylphenyl)-[4-(2-nitrophenyl)sulfonylpiperazi n-1-yl]methanone" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(4-ethylsulfonylphenyl)-[4-(2-nitrophenyl)sulfonylpiperazi n-1-yl]methanone" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(4-esylphenyl)-[4-(2-nitrophenyl)sulfonylpiperazino]methan one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C19H21N3O7S2/c1-2-30(26,27)16-9-7-15(8-10-16)19(2 3)20-11-13-21(14-12-20)31(28,29)18-6-4-3-5-17(18)22(24)25/h3-10H,2,11-14H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "DCMOHGSYRPIJEU-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 14, 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 "467.08209236" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C19H21N3O7S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "467.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCS(=O)(=O)C1=CC=C(C=C1)C(=O)N2CCN(CC2)S(=O)(=O)C3=CC=CC=C 3[N+](=O)[O-]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCS(=O)(=O)C1=CC=C(C=C1)C(=O)N2CCN(CC2)S(=O)(=O)C3=CC=CC=C 3[N+](=O)[O-]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 154, 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 "467.08209236" } }, count { heavy-atom 31, 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 } } }