PC-Compound ::= { id { id cid 53384792 }, 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, o, n, c, c, c, c, c, c, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 7, 7, 8, 8, 8, 10, 10, 10, 11, 12, 12, 12, 13, 13, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 28, 30, 31, 33, 33, 33 }, aid2 { 9, 13, 15, 16, 29, 51, 29, 32, 33, 32, 9, 14, 9, 11, 12, 11, 18, 19, 34, 29, 35, 36, 14, 22, 23, 20, 21, 17, 37, 38, 24, 25, 20, 39, 21, 40, 41, 42, 26, 43, 27, 44, 30, 45, 31, 46, 27, 47, 48, 30, 31, 32, 49, 50, 52, 53, 54 }, order { single, single, single, single, single, single, double, single, single, double, double, single, single, double, single, single, double, single, single, single, single, single, single, double, double, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 8, ltop 9, lbottom 12, right 11, rtop 10, rbottom 34, 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, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, conformers { { x { { 46783, 10, -4 }, { 47619, 10, -4 }, { 82619, 10, -4 }, { 82619, 10, -4 }, { 37619, 10, -4 }, { 22619, 10, -4 }, { 46783, 10, -4 }, { 62619, 10, -4 }, { 52619, 10, -4 }, { 62619, 10, -4 }, { 67619, 10, -4 }, { 67619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 52619, 10, -4 }, { 52619, 10, -4 }, { 47619, 10, -4 }, { 67619, 10, -4 }, { 52619, 10, -4 }, { 62619, 10, -4 }, { 47619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 37619, 10, -4 }, { 52619, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 37619, 10, -4 }, { 77619, 10, -4 }, { 32619, 10, -4 }, { 47619, 10, -4 }, { 32619, 10, -4 }, { 32619, 10, -4 }, { 73819, 10, -4 }, { 68695, 10, -4 }, { 61793, 10, -4 }, { 57368, 10, -4 }, { 57368, 10, -4 }, { 73819, 10, -4 }, { 49519, 10, -4 }, { 65719, 10, -4 }, { 41419, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 34519, 10, -4 }, { 58819, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 26419, 10, -4 }, { 50719, 10, -4 }, { 88819, 10, -4 }, { 27249, 10, -4 }, { 29519, 10, -4 }, { 37988, 10, -4 } }, y { { 51349, 10, -4 }, { 0, 10, 0 }, { 60622, 10, -4 }, { 43301, 10, -4 }, { -51962, 10, -4 }, { -43301, 10, -4 }, { 35254, 10, -4 }, { 43301, 10, -4 }, { 43301, 10, -4 }, { 25981, 10, -4 }, { 34641, 10, -4 }, { 51962, 10, -4 }, { 48301, 10, -4 }, { 38301, 10, -4 }, { 866, 10, -3 }, { -866, 10, -3 }, { -1732, 10, -3 }, { 1732, 10, -3 }, { 25981, 10, -4 }, { 866, 10, -3 }, { 1732, 10, -3 }, { 53301, 10, -4 }, { 33301, 10, -4 }, { -1732, 10, -3 }, { -25981, 10, -4 }, { 48301, 10, -4 }, { 38301, 10, -4 }, { -34641, 10, -4 }, { 51962, 10, -4 }, { -25981, 10, -4 }, { -34641, 10, -4 }, { -43301, 10, -4 }, { -60622, 10, -4 }, { 34641, 10, -4 }, { 58067, 10, -4 }, { 54082, 10, -4 }, { -12646, 10, -4 }, { -4675, 10, -4 }, { 1732, 10, -3 }, { 3135, 10, -3 }, { 3291, 10, -4 }, { 1732, 10, -3 }, { 59501, 10, -4 }, { 27101, 10, -4 }, { -11951, 10, -4 }, { -25981, 10, -4 }, { 51401, 10, -4 }, { 35201, 10, -4 }, { -25981, 10, -4 }, { -4001, 10, -3 }, { 60622, 10, -4 }, { -57522, 10, -4 }, { -65991, 10, -4 }, { -63722, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 7, 7, 10, 10, 13, 13, 14, 15, 15, 17, 17, 18, 19, 22, 23, 24, 25, 26, 28, 28 }, aid2 { 9, 13, 9, 14, 18, 19, 14, 22, 23, 20, 21, 24, 25, 20, 21, 26, 27, 30, 31, 27, 30, 31 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.09.13" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 697, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 9 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value binary '00000371E07A38004000000000000000000000000001600000003060C0 00000000005801F400001E04000800000C0CA1DE0232CFB2081608AC0324F24C0083F8A0652A38 48983D366CD80C26B2E4B59B867928E4C011E8E987BCC8308E6000000000000100C00000000000 0200000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "(Z)-3-(1,3-benzothiazol-2-yl)-4-[4-[(4-methoxycarbonylphenyl )methoxy]phenyl]but-3-enoic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "(Z)-3-(1,3-benzothiazol-2-yl)-4-[4-[(4-methoxycarbonylphenyl )methoxy]phenyl]-3-butenoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "(Z)-3-(1,3-benzothiazol-2-yl)-4-[4-[(4-methoxycarbonylphenyl )methoxy]phenyl]but-3-enoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "(Z)-3-(1,3-benzothiazol-2-yl)-4-[4-[(4-methoxycarbonylphenyl )methoxy]phenyl]but-3-enoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "(Z)-3-(1,3-benzothiazol-2-yl)-4-[4-(4-carbomethoxybenzyl)oxy phenyl]but-3-enoic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C26H21NO5S/c1-31-26(30)19-10-6-18(7-11-19)16-32-21- 12-8-17(9-13-21)14-20(15-24(28)29)25-27-22-4-2-3-5-23(22)33-25/h2-14H,15-16H2, 1H3,(H,28,29)/b20-14-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "QZHWFJAFLDPYJN-ZHZULCJRSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.11.26" }, value fval { 57, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 459114044, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C26H21NO5S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 45951364, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "COC(=O)C1=CC=C(C=C1)COC2=CC=C(C=C2)C=C(CC(=O)O)C3=NC4=CC=CC= C4S3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "COC(=O)C1=CC=C(C=C1)COC2=CC=C(C=C2)/C=C(/CC(=O)O)\C3=NC4=CC= CC=C4S3" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 114, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 459114044, 10, -6 } } }, count { heavy-atom 33, 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 } }