PC-Compound ::= { id { id cid 50886092 }, 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 }, element { s, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 10, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 24 }, aid2 { 16, 18, 6, 7, 9, 24, 17, 18, 25, 13, 14, 26, 9, 11, 10, 12, 15, 10, 27, 12, 28, 29, 30, 34, 35, 31, 32, 33, 19, 36, 17, 20, 21, 19, 25, 22, 37, 23, 38, 23, 39, 40, 41, 42, 43 }, order { single, single, single, single, single, single, single, double, triple, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 15, ltop 8, lbottom 36, right 19, rtop 18, rbottom 25, parity same, 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, 37, 38, 39, 40, 41, 42, 43 }, conformers { { x { { 46783, 10, -4 }, { 47619, 10, -4 }, { 37619, 10, -4 }, { 46783, 10, -4 }, { 72619, 10, -4 }, { 52619, 10, -4 }, { 52619, 10, -4 }, { 62619, 10, -4 }, { 47619, 10, -4 }, { 52619, 10, -4 }, { 62619, 10, -4 }, { 67619, 10, -4 }, { 47619, 10, -4 }, { 62619, 10, -4 }, { 67619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 52619, 10, -4 }, { 62619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 32619, 10, -4 }, { 67619, 10, -4 }, { 55719, 10, -4 }, { 49519, 10, -4 }, { 65719, 10, -4 }, { 73819, 10, -4 }, { 42249, 10, -4 }, { 62619, 10, -4 }, { 68819, 10, -4 }, { 62619, 10, -4 }, { 44519, 10, -4 }, { 52988, 10, -4 }, { 73819, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 27249, 10, -4 }, { 29519, 10, -4 }, { 37988, 10, -4 } }, y { { 29698, 10, -4 }, { -21651, 10, -4 }, { -433, 10, -3 }, { 13603, 10, -4 }, { 38971, 10, -4 }, { -30311, 10, -4 }, { -1299, 10, -3 }, { 433, 10, -3 }, { -433, 10, -3 }, { 433, 10, -3 }, { -1299, 10, -3 }, { -433, 10, -3 }, { -38971, 10, -4 }, { -30311, 10, -4 }, { 1299, 10, -3 }, { 26651, 10, -4 }, { 16651, 10, -4 }, { 21651, 10, -4 }, { 21651, 10, -4 }, { 31651, 10, -4 }, { 11651, 10, -4 }, { 26651, 10, -4 }, { 16651, 10, -4 }, { -1299, 10, -3 }, { 30311, 10, -4 }, { -24942, 10, -4 }, { 9699, 10, -4 }, { -1836, 10, -3 }, { -433, 10, -3 }, { -35871, 10, -4 }, { -36511, 10, -4 }, { -30311, 10, -4 }, { -24111, 10, -4 }, { -4434, 10, -3 }, { -42071, 10, -4 }, { 1299, 10, -3 }, { 37851, 10, -4 }, { 5451, 10, -4 }, { 29751, 10, -4 }, { 13551, 10, -4 }, { -989, 10, -3 }, { -1836, 10, -3 }, { -1609, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 4, 4, 7, 7, 8, 8, 9, 11, 16, 16, 17, 20, 21, 22 }, aid2 { 16, 18, 17, 18, 9, 11, 10, 12, 10, 12, 17, 20, 21, 22, 23, 23 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.01.31" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 527, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 5 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value binary '00000371E07B3000400000000000000000000000000160000000306000 00000000005801F400001E04000000000C1CA1DE0232C7B2081408B40724624400A3F8A0612A38 48983C36EC980DA6A2E4B19B86382AE4C011EAE80790C0100E2000010000004100400002000000 8200000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "(Z)-2-(1,3-benzothiazol-2-yl)-3-(4-isopropoxy-3-methoxy-phen yl)prop-2-enenitrile" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "(Z)-2-(1,3-benzothiazol-2-yl)-3-(3-methoxy-4-propan-2-yloxyp henyl)-2-propenenitrile" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "(Z)-2-(1,3-benzothiazol-2-yl)-3-(3-methoxy-4-propan-2-yloxyp henyl)prop-2-enenitrile" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "(Z)-2-(1,3-benzothiazol-2-yl)-3-(3-methoxy-4-propan-2-yloxy- phenyl)prop-2-enenitrile" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "(Z)-2-(1,3-benzothiazol-2-yl)-3-(4-isopropoxy-3-methoxy-phen yl)acrylonitrile" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C20H18N2O2S/c1-13(2)24-17-9-8-14(11-18(17)23-3)10-1 5(12-21)20-22-16-6-4-5-7-19(16)25-20/h4-11,13H,1-3H3/b15-10-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "TWEJDXSBVPGBMY-GDNBJRDFSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.05.21" }, value fval { 49, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 350108899, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C20H18N2O2S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 35043412, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CC(C)OC1=C(C=C(C=C1)C=C(C#N)C2=NC3=CC=CC=C3S2)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CC(C)OC1=C(C=C(C=C1)/C=C(/C#N)\C2=NC3=CC=CC=C3S2)OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 834, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 350108899, 10, -6 } } }, count { heavy-atom 25, 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 } }