PC-Compounds ::= { { id { id cid 70225865 }, 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, 58 }, element { s, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 16, 16, 16, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 29, 30, 30, 31 }, aid2 { 15, 22, 5, 12, 17, 29, 15, 23, 6, 7, 32, 8, 33, 34, 9, 35, 36, 9, 37, 38, 39, 40, 11, 14, 15, 16, 13, 18, 13, 17, 41, 20, 21, 42, 43, 44, 19, 19, 45, 46, 24, 47, 25, 48, 23, 27, 28, 26, 49, 26, 50, 51, 30, 52, 31, 53, 56, 57, 58, 31, 54, 55 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 10, above 11, top 14, bottom 15, below 16, parity any, type tetrahedral } }, 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, 58 }, conformers { { x { { 46783, 10, -4 }, { 92619, 10, -4 }, { 102619, 10, -4 }, { 46783, 10, -4 }, { 102619, 10, -4 }, { 108497, 10, -4 }, { 108497, 10, -4 }, { 118007, 10, -4 }, { 118007, 10, -4 }, { 62619, 10, -4 }, { 72619, 10, -4 }, { 87619, 10, -4 }, { 77619, 10, -4 }, { 62619, 10, -4 }, { 52619, 10, -4 }, { 62619, 10, -4 }, { 92619, 10, -4 }, { 77619, 10, -4 }, { 87619, 10, -4 }, { 53958, 10, -4 }, { 71279, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 53958, 10, -4 }, { 71279, 10, -4 }, { 62619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 107619, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 99804, 10, -4 }, { 103127, 10, -4 }, { 111018, 10, -4 }, { 111018, 10, -4 }, { 103127, 10, -4 }, { 119296, 10, -4 }, { 124173, 10, -4 }, { 124173, 10, -4 }, { 119296, 10, -4 }, { 74519, 10, -4 }, { 68819, 10, -4 }, { 62619, 10, -4 }, { 56419, 10, -4 }, { 74519, 10, -4 }, { 90719, 10, -4 }, { 48589, 10, -4 }, { 76648, 10, -4 }, { 48589, 10, -4 }, { 76648, 10, -4 }, { 62619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 112988, 10, -4 }, { 110719, 10, -4 }, { 102249, 10, -4 } }, y { { 18047, 10, -4 }, { -7321, 10, -4 }, { 1, 10, 0 }, { 1953, 10, -4 }, { -7321, 10, -4 }, { -15411, 10, -4 }, { 77, 10, -3 }, { -1232, 10, -3 }, { -2321, 10, -4 }, { 1, 10, 0 }, { 1, 10, 0 }, { 134, 10, -3 }, { 134, 10, -3 }, { 0, 10, 0 }, { 1, 10, 0 }, { 2, 10, 0 }, { 1, 10, 0 }, { 1866, 10, -3 }, { 1866, 10, -3 }, { -5, 10, -1 }, { -5, 10, -1 }, { 15, 10, -1 }, { 5, 10, -1 }, { -15, 10, -1 }, { -15, 10, -1 }, { -2, 10, 0 }, { 2, 10, 0 }, { 0, 10, 0 }, { 1866, 10, -3 }, { 15, 10, -1 }, { 5, 10, -1 }, { -1796, 10, -4 }, { -18511, 10, -4 }, { -21075, 10, -4 }, { 6434, 10, -4 }, { 387, 10, -3 }, { -18385, 10, -4 }, { -11672, 10, -4 }, { -2969, 10, -4 }, { 3744, 10, -4 }, { -403, 10, -3 }, { 2, 10, 0 }, { 262, 10, -2 }, { 2, 10, 0 }, { 2403, 10, -3 }, { 2403, 10, -3 }, { -19, 10, -2 }, { -19, 10, -2 }, { -181, 10, -2 }, { -181, 10, -2 }, { -262, 10, -2 }, { 262, 10, -2 }, { -62, 10, -2 }, { 181, 10, -2 }, { 19, 10, -2 }, { 1556, 10, -3 }, { 2403, 10, -3 }, { 2176, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 4, 4, 10, 11, 11, 12, 12, 14, 14, 17, 18, 20, 21, 22, 22, 23, 24, 25, 27, 28, 30 }, aid2 { 15, 22, 15, 23, 16, 13, 18, 13, 17, 20, 21, 19, 19, 24, 25, 23, 27, 28, 26, 26, 30, 31, 31 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 576, 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 "2021.05.07" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, value ival 6 }, { 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 "2021.05.07" }, value binary '00000371E07A30004000000000000000000000000001E20000003060 C000000000005801F400001E04000000000E1CA1DE0232C7B2081408A4032462440083F8A0612A 3848983C36EC980D26A2E4B19B86382AE4C011EAE80790D0F20FA0000100000041004000020000 008200000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[1-[3-(cyclopentoxy)-4-methoxy-phenyl]-1-phenyl-ethyl]-1 ,3-benzothiazole" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[1-(3-cyclopentyloxy-4-methoxyphenyl)-1-phenylethyl]-1,3 -benzothiazole" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[1-(3-cyclopentyloxy-4-methoxyphenyl)-1-phenylethyl]-1,3 -benzothiazole" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[1-(3-cyclopentyloxy-4-methoxyphenyl)-1-phenylethyl]-1,3 -benzothiazole" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[1-(3-cyclopentyloxy-4-methoxy-phenyl)-1-phenyl-ethyl]-1 ,3-benzothiazole" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[1-[3-(cyclopentoxy)-4-methoxy-phenyl]-1-phenyl-ethyl]-1 ,3-benzothiazole" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C27H27NO2S/c1-27(19-10-4-3-5-11-19,26-28-22-14-8- 9-15-25(22)31-26)20-16-17-23(29-2)24(18-20)30-21-12-6-7-13-21/h3-5,8-11,14-18, 21H,6-7,12-13H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "TVSDBSJIAACAGI-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 75, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "429.17625028" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C27H27NO2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "429.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C1=CC=CC=C1)(C2=CC(=C(C=C2)OC)OC3CCCC3)C4=NC5=CC=CC=C5S4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C1=CC=CC=C1)(C2=CC(=C(C=C2)OC)OC3CCCC3)C4=NC5=CC=CC=C5S4" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 596, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "429.17625028" } }, count { heavy-atom 31, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }