PC-Compounds ::= { { id { id cid 52693653 }, 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 }, element { s, o, o, o, o, n, n, 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 }, charge { { aid 4, value -1 }, { aid 7, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 7, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 20, 21, 21, 22, 22, 23, 24 }, aid2 { 17, 19, 8, 11, 10, 12, 7, 7, 16, 19, 23, 9, 10, 13, 15, 14, 12, 25, 26, 27, 28, 18, 29, 18, 30, 20, 31, 17, 21, 22, 32, 20, 33, 23, 34, 24, 35, 24, 36 }, order { single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 15, ltop 9, lbottom 31, right 20, rtop 33, rbottom 19, parity opposite, type planar } }, 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 }, conformers { { x { { 21953, 10, -4 }, { 5626, 10, -3 }, { 5626, 10, -3 }, { 35, 10, -1 }, { 5, 10, 0 }, { 38047, 10, -4 }, { 4, 10, 0 }, { 4732, 10, -3 }, { 3866, 10, -3 }, { 4732, 10, -3 }, { 65321, 10, -4 }, { 65321, 10, -4 }, { 3, 10, 0 }, { 3866, 10, -3 }, { 3866, 10, -3 }, { 35, 10, -1 }, { 25, 10, -1 }, { 3, 10, 0 }, { 3, 10, 0 }, { 3, 10, 0 }, { 4, 10, 0 }, { 2, 10, 0 }, { 35, 10, -1 }, { 25, 10, -1 }, { 67411, 10, -4 }, { 71429, 10, -4 }, { 71429, 10, -4 }, { 67411, 10, -4 }, { 24631, 10, -4 }, { 3866, 10, -3 }, { 4403, 10, -3 }, { 24631, 10, -4 }, { 24631, 10, -4 }, { 462, 10, -2 }, { 138, 10, -2 }, { 219, 10, -2 } }, y { { -354, 10, -3 }, { 2695, 10, -3 }, { 47643, 10, -4 }, { -47643, 10, -4 }, { -38983, 10, -4 }, { -354, 10, -3 }, { -38983, 10, -4 }, { 32296, 10, -4 }, { 27296, 10, -4 }, { 42296, 10, -4 }, { 32088, 10, -4 }, { 42504, 10, -4 }, { 32296, 10, -4 }, { 47296, 10, -4 }, { 17296, 10, -4 }, { -13002, 10, -4 }, { -13002, 10, -4 }, { 42296, 10, -4 }, { 2296, 10, -4 }, { 12296, 10, -4 }, { -21662, 10, -4 }, { -21662, 10, -4 }, { -30322, 10, -4 }, { -30322, 10, -4 }, { 26251, 10, -4 }, { 33149, 10, -4 }, { 41444, 10, -4 }, { 48341, 10, -4 }, { 29196, 10, -4 }, { 53496, 10, -4 }, { 14196, 10, -4 }, { 45396, 10, -4 }, { 15396, 10, -4 }, { -21662, 10, -4 }, { -21662, 10, -4 }, { -35692, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 6, 6, 8, 8, 9, 10, 13, 14, 16, 16, 17, 21, 22, 23 }, aid2 { 17, 19, 16, 19, 9, 10, 13, 14, 18, 18, 17, 21, 22, 23, 24, 24 } } } } } }, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 498, 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 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 2 }, { 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 '00000371C07B38004000000000000000000000000001600000003460 8000000000005891F400001E04040000000C0CA1DE0230C7B2185408A5032462470083F8A0612A 3868983C36EC9A0D26A2E4F1DB863C2AE4C011EAE80790C0300E00040100040841000008020008 108200000000000000'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-[(E)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)vinyl]-5-nitro- 1,3-benzothiazole" }, { 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-[(E)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)ethenyl]-5-nitr o-1,3-benzothiazole" }, { 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-[(E)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)ethenyl] -5-nitro-1,3-benzothiazole" }, { 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-[(E)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)ethenyl]-5-nitr o-1,3-benzothiazole" }, { 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 "2-[(E)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)ethenyl]-5-nitr o-1,3-benzothiazole" }, { 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-[(E)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)vinyl]-5-nitro- 1,3-benzothiazole" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C17H12N2O4S/c20-19(21)12-5-6-15-13(10-12)18-16(24 -15)7-4-11-2-1-3-14-17(11)23-9-8-22-14/h1-7,10H,8-9H2/b7-4+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "CJUVROGERXLVCY-QPJJXVBHSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 42, 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 "340.05177804" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C17H12N2O4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "340.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1COC2=C(C=CC=C2O1)C=CC3=NC4=C(S3)C=CC(=C4)[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 "C1COC2=C(C=CC=C2O1)/C=C/C3=NC4=C(S3)C=CC(=C4)[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 { 105, 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 "340.05177804" } }, count { heavy-atom 24, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }