PC-Compounds ::= { { id { id cid 67124507 }, 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 }, element { cl, s, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 12, 12, 13, 13, 14, 14, 15, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 30, 30, 30, 31, 31, 31 }, aid2 { 29, 11, 14, 9, 10, 22, 30, 22, 11, 15, 8, 12, 13, 18, 22, 16, 17, 11, 32, 33, 16, 34, 17, 35, 15, 20, 21, 36, 37, 19, 38, 25, 26, 23, 39, 24, 40, 24, 41, 42, 27, 43, 28, 44, 29, 45, 29, 46, 31, 47, 48, 49, 50, 51 }, order { single, single, single, single, single, single, single, double, double, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 8, ltop 7, lbottom 22, right 18, rtop 19, rbottom 38, 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 }, conformers { { x { { 152619, 10, -4 }, { 46783, 10, -4 }, { 67619, 10, -4 }, { 107619, 10, -4 }, { 122619, 10, -4 }, { 46783, 10, -4 }, { 97619, 10, -4 }, { 107619, 10, -4 }, { 77619, 10, -4 }, { 62619, 10, -4 }, { 52619, 10, -4 }, { 92619, 10, -4 }, { 92619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 82619, 10, -4 }, { 82619, 10, -4 }, { 112619, 10, -4 }, { 122619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 112619, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 127619, 10, -4 }, { 127619, 10, -4 }, { 137619, 10, -4 }, { 137619, 10, -4 }, { 142619, 10, -4 }, { 112619, 10, -4 }, { 107619, 10, -4 }, { 68445, 10, -4 }, { 61542, 10, -4 }, { 95719, 10, -4 }, { 95719, 10, -4 }, { 79519, 10, -4 }, { 79519, 10, -4 }, { 109519, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 124519, 10, -4 }, { 124519, 10, -4 }, { 140719, 10, -4 }, { 140719, 10, -4 }, { 117368, 10, -4 }, { 117368, 10, -4 }, { 102249, 10, -4 }, { 104519, 10, -4 }, { 112988, 10, -4 } }, y { { 16651, 10, -4 }, { 24698, 10, -4 }, { 799, 10, -3 }, { -933, 10, -3 }, { -67, 10, -3 }, { 8603, 10, -4 }, { 799, 10, -3 }, { 799, 10, -3 }, { 799, 10, -3 }, { 16651, 10, -4 }, { 16651, 10, -4 }, { 16651, 10, -4 }, { -67, 10, -3 }, { 21651, 10, -4 }, { 11651, 10, -4 }, { 16651, 10, -4 }, { -67, 10, -3 }, { 16651, 10, -4 }, { 16651, 10, -4 }, { 26651, 10, -4 }, { 6651, 10, -4 }, { -67, 10, -3 }, { 21651, 10, -4 }, { 11651, 10, -4 }, { 25311, 10, -4 }, { 799, 10, -3 }, { 25311, 10, -4 }, { 799, 10, -3 }, { 16651, 10, -4 }, { -1799, 10, -3 }, { -26651, 10, -4 }, { 18771, 10, -4 }, { 22756, 10, -4 }, { 2202, 10, -3 }, { -6039, 10, -4 }, { 2202, 10, -3 }, { -6039, 10, -4 }, { 2202, 10, -3 }, { 32851, 10, -4 }, { 451, 10, -4 }, { 24751, 10, -4 }, { 8551, 10, -4 }, { 3068, 10, -3 }, { 2621, 10, -4 }, { 3068, 10, -3 }, { 2621, 10, -4 }, { -21976, 10, -4 }, { -14005, 10, -4 }, { -23551, 10, -4 }, { -3202, 10, -3 }, { -29751, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 6, 6, 7, 7, 8, 9, 9, 12, 13, 14, 14, 15, 19, 19, 20, 21, 23, 25, 26, 27, 28 }, aid2 { 11, 14, 11, 15, 12, 13, 18, 16, 17, 16, 17, 15, 20, 21, 25, 26, 23, 24, 24, 27, 28, 29, 29 } } } } } }, 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 { 614, 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 "2021.10.14" }, value ival 5 }, { 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 0 }, { 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 8 }, { 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 '00000371E07A30004400000000000000000000000001600000003060 C000000000005801F400001E06000000000C0EA1DE2232CFB2081408AC0324F24C0483F8A0612F 3848983D366ED80E26B2E5B79B873828E4C011F8E98798C8A08E24000000000001004800000000 000200000000000000'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 "ethyl 2-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-(4-chlorophenyl)prop-2-enoate" }, { 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 "2-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-(4-chlorophen yl)-2-propenoic acid ethyl ester" }, { 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 "ethyl 2-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-(4-chlorophenyl)prop-2-enoate" }, { 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 "ethyl 2-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-(4-chlorophenyl)prop-2-enoate" }, { 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 "ethyl 2-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-(4-chlorophenyl)prop-2-enoate" }, { 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 "2-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-(4-chlorophen yl)acrylic acid ethyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C25H20ClNO3S/c1-2-29-25(28)21(15-17-7-11-19(26)12 -8-17)18-9-13-20(14-10-18)30-16-24-27-22-5-3-4-6-23(22)31-24/h3-15H,2,16H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "NHEIHJQLILOYDU-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 { 68, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "449.0852424" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C25H20ClNO3S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "449.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOC(=O)C(=CC1=CC=C(C=C1)Cl)C2=CC=C(C=C2)OCC3=NC4=CC=CC=C4 S3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOC(=O)C(=CC1=CC=C(C=C1)Cl)C2=CC=C(C=C2)OCC3=NC4=CC=CC=C4 S3" }, { 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 { 767, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "449.0852424" } }, count { heavy-atom 31, 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 } } }