PC-Compounds ::= { { id { id cid 4244186 }, 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, 55, 56, 57 }, 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, c, h, h, 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, 9, 9, 9, 11, 11, 12, 12, 13, 13, 13, 14, 15, 15, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 25, 26, 26, 27, 28, 28, 29, 29, 30, 30, 30, 31, 32, 34, 34, 34 }, aid2 { 10, 15, 14, 18, 24, 54, 24, 33, 34, 33, 10, 16, 9, 10, 11, 13, 35, 36, 12, 37, 14, 17, 24, 38, 39, 20, 16, 21, 22, 23, 40, 19, 41, 42, 28, 29, 25, 43, 26, 44, 27, 45, 25, 46, 47, 27, 50, 51, 31, 48, 32, 49, 31, 32, 33, 52, 53, 55, 56, 57 }, order { single, single, single, single, single, single, double, single, single, double, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 8, ltop 9, lbottom 10, right 11, rtop 12, rbottom 37, parity any, 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, 55, 56, 57 }, conformers { { x { { 46783, 10, -4 }, { 77619, 10, -4 }, { 62619, 10, -4 }, { 77619, 10, -4 }, { 67619, 10, -4 }, { 52619, 10, -4 }, { 46783, 10, -4 }, { 62619, 10, -4 }, { 67619, 10, -4 }, { 52619, 10, -4 }, { 67619, 10, -4 }, { 77619, 10, -4 }, { 62619, 10, -4 }, { 82619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 82619, 10, -4 }, { 82619, 10, -4 }, { 77619, 10, -4 }, { 92619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 92619, 10, -4 }, { 67619, 10, -4 }, { 97619, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 67619, 10, -4 }, { 82619, 10, -4 }, { 67619, 10, -4 }, { 62619, 10, -4 }, { 77619, 10, -4 }, { 62619, 10, -4 }, { 62619, 10, -4 }, { 72368, 10, -4 }, { 72368, 10, -4 }, { 64519, 10, -4 }, { 57869, 10, -4 }, { 57869, 10, -4 }, { 79519, 10, -4 }, { 87368, 10, -4 }, { 87368, 10, -4 }, { 95719, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 95719, 10, -4 }, { 103819, 10, -4 }, { 64519, 10, -4 }, { 88819, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 56419, 10, -4 }, { 80719, 10, -4 }, { 65719, 10, -4 }, { 57249, 10, -4 }, { 59519, 10, -4 }, { 67988, 10, -4 } }, y { { 31343, 10, -4 }, { -2685, 10, -4 }, { 57937, 10, -4 }, { 49277, 10, -4 }, { -54646, 10, -4 }, { -45986, 10, -4 }, { 15249, 10, -4 }, { 23296, 10, -4 }, { 31956, 10, -4 }, { 23296, 10, -4 }, { 14636, 10, -4 }, { 14636, 10, -4 }, { 40617, 10, -4 }, { 5976, 10, -4 }, { 28296, 10, -4 }, { 18296, 10, -4 }, { 23296, 10, -4 }, { -11345, 10, -4 }, { -20005, 10, -4 }, { 5976, 10, -4 }, { 33296, 10, -4 }, { 13296, 10, -4 }, { 23296, 10, -4 }, { 49277, 10, -4 }, { 14636, 10, -4 }, { 28296, 10, -4 }, { 18296, 10, -4 }, { -20005, 10, -4 }, { -28665, 10, -4 }, { -37326, 10, -4 }, { -28665, 10, -4 }, { -37326, 10, -4 }, { -45986, 10, -4 }, { -63306, 10, -4 }, { 27971, 10, -4 }, { 35942, 10, -4 }, { 9266, 10, -4 }, { 44602, 10, -4 }, { 36631, 10, -4 }, { 28665, 10, -4 }, { -1533, 10, -3 }, { -736, 10, -3 }, { 606, 10, -4 }, { 39496, 10, -4 }, { 7096, 10, -4 }, { 28665, 10, -4 }, { 14636, 10, -4 }, { -14636, 10, -4 }, { -28665, 10, -4 }, { 31396, 10, -4 }, { 15196, 10, -4 }, { -28665, 10, -4 }, { -42695, 10, -4 }, { 63306, 10, -4 }, { -60206, 10, -4 }, { -68676, 10, -4 }, { -66406, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 7, 7, 8, 12, 12, 14, 15, 15, 16, 17, 19, 19, 20, 21, 22, 23, 26, 28, 29, 30, 30 }, aid2 { 10, 15, 10, 16, 11, 14, 17, 20, 16, 21, 22, 23, 28, 29, 25, 26, 27, 25, 27, 31, 32, 31, 32 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 72, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 10 }, { 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 "2021.10.14" }, value binary '00000371E07A38004000000000000000000000000001600000003060 C000000000005801F400001E04000800000C0CA1DE0232CFB2081608AC0324F24C0083F8A0652A 3848983D366CD80C26B2E4B59B867928E4C011E8E98798D9328E40000000000801008000000000 100200000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-(1,3-benzothiazol-2-yl)-5-[2-[(4-methoxycarbonylphenyl)m ethoxy]phenyl]pent-4-enoic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-(1,3-benzothiazol-2-yl)-5-[2-[(4-methoxycarbonylphenyl)m ethoxy]phenyl]-4-pentenoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-(1,3-benzothiazol-2-yl)-5-[2-[(4-methoxycarbonylphenyl)m ethoxy]phenyl]pent-4-enoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-(1,3-benzothiazol-2-yl)-5-[2-[(4-methoxycarbonylphenyl)m ethoxy]phenyl]pent-4-enoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-(1,3-benzothiazol-2-yl)-5-[2-[(4-methoxycarbonylphenyl)m ethoxy]phenyl]pent-4-enoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-(1,3-benzothiazol-2-yl)-5-[2-(4-carbomethoxybenzyl)oxyph enyl]pent-4-enoic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C27H23NO5S/c1-32-27(31)19-12-10-18(11-13-19)17-33 -23-8-4-2-6-20(23)16-21(14-15-25(29)30)26-28-22-7-3-5-9-24(22)34-26/h2-13,16H, 14-15,17H2,1H3,(H,29,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "ZMBJRVSLDCBCPM-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 6, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "473.12969401" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C27H23NO5S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "473.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC(=O)C1=CC=C(C=C1)COC2=CC=CC=C2C=C(CCC(=O)O)C3=NC4=CC=CC =C4S3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC(=O)C1=CC=C(C=C1)COC2=CC=CC=C2C=C(CCC(=O)O)C3=NC4=CC=CC =C4S3" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 114, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "473.12969401" } }, count { heavy-atom 34, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers -1 } } }