PC-Compound ::= { id { id cid 52693681 }, 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 }, element { s, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 18, 19, 19, 20, 20, 21, 22, 23, 23, 23 }, aid2 { 14, 17, 6, 9, 8, 10, 21, 23, 15, 17, 7, 8, 11, 13, 12, 10, 24, 25, 26, 27, 16, 28, 16, 29, 18, 30, 15, 19, 20, 31, 18, 32, 21, 33, 22, 34, 22, 35, 36, 37, 38 }, order { single, single, single, single, single, single, single, single, single, double, 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, single, single, single } }, stereo { planar { left 13, ltop 7, lbottom 30, right 18, rtop 32, rbottom 17, 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, 37, 38 }, conformers { { x { { 38047, 10, -4 }, { 5626, 10, -3 }, { 5626, 10, -3 }, { 4, 10, 0 }, { 21953, 10, -4 }, { 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 }, { 35, 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 }, { 29631, 10, -4 }, { 319, 10, -2 }, { 40369, 10, -4 } }, y { { -354, 10, -3 }, { 2695, 10, -3 }, { 47643, 10, -4 }, { -38983, 10, -4 }, { -354, 10, -3 }, { 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 }, { -47643, 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 }, { -44543, 10, -4 }, { -53012, 10, -4 }, { -50743, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 5, 5, 6, 6, 7, 8, 11, 12, 14, 14, 15, 19, 20, 21 }, aid2 { 14, 17, 15, 17, 7, 8, 11, 12, 16, 16, 15, 19, 20, 21, 22, 22 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 { 433, 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 3 }, { 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 '00000371C07A3000400000000000000000000000000160000000346080 00000000005891F400001E04000000000C0CA1DE0232C7B2081408A4032462440083F8A0612A38 48983C36EC980D26A2E4B19B86382AE4C011EAE807B0C0300E0040010400084100008002080010 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 "2-[(E)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)vinyl]-6-methoxy- 1,3-benzothiazole" }, { 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 "2-[(E)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)ethenyl]-6-methox y-1,3-benzothiazole" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "2-[(E)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)ethenyl]-6-methox y-1,3-benzothiazole" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "2-[(E)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)ethenyl]-6-methox y-1,3-benzothiazole" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "2-[(E)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)vinyl]-6-methoxy- 1,3-benzothiazole" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C18H15NO3S/c1-20-13-6-7-14-16(11-13)23-17(19-14)8-5 -12-3-2-4-15-18(12)22-10-9-21-15/h2-8,11H,9-10H2,1H3/b8-5+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "HZKAVTPNHCTTFR-VMPITWQZSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.05.21" }, value fval { 44, 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 { 325077264, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C18H15NO3S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 3253816, 10, -4 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "COC1=CC2=C(C=C1)N=C(S2)C=CC3=C4C(=CC=C3)OCCO4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "COC1=CC2=C(C=C1)N=C(S2)/C=C/C3=C4C(=CC=C3)OCCO4" }, { 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 { 688, 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 { 325077264, 10, -6 } } }, count { heavy-atom 23, 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 } }