PC-Compounds ::= { { id { id cid 68297461 }, 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, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83 }, element { s, o, o, o, o, o, o, o, o, n, 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, 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, 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, 8, 9, 9, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 22, 22, 23, 23, 24, 25, 26, 26, 26, 28, 28, 28, 29, 29, 30, 30, 31, 31, 31, 32, 32, 32, 33, 34, 34, 35, 36, 38, 38, 38, 39, 39, 39, 40, 40, 40, 41, 41, 42, 43, 43, 44, 44, 45, 45, 46, 47, 47, 47 }, aid2 { 37, 41, 10, 12, 19, 26, 20, 32, 24, 38, 25, 39, 27, 40, 29, 30, 33, 47, 15, 37, 42, 13, 14, 48, 15, 49, 50, 17, 18, 16, 22, 23, 19, 51, 21, 52, 20, 21, 53, 25, 54, 24, 55, 27, 27, 28, 56, 57, 29, 58, 59, 60, 61, 33, 34, 35, 36, 37, 62, 63, 64, 35, 36, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 42, 43, 44, 45, 77, 46, 78, 46, 79, 80, 81, 82, 83 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 2, top 13, bottom 14, below 48, 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, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83 }, conformers { { x { { 46783, 10, -4 }, { 112674, 10, -4 }, { 122619, 10, -4 }, { 142619, 10, -4 }, { 105165, 10, -4 }, { 139616, 10, -4 }, { 123436, 10, -4 }, { 92619, 10, -4 }, { 82619, 10, -4 }, { 110594, 10, -4 }, { 46783, 10, -4 }, { 122619, 10, -4 }, { 126686, 10, -4 }, { 127619, 10, -4 }, { 119255, 10, -4 }, { 1203, 10, -2 }, { 122619, 10, -4 }, { 137619, 10, -4 }, { 127619, 10, -4 }, { 137619, 10, -4 }, { 142619, 10, -4 }, { 129435, 10, -4 }, { 11221, 10, -3 }, { 113255, 10, -4 }, { 130481, 10, -4 }, { 112619, 10, -4 }, { 122391, 10, -4 }, { 107619, 10, -4 }, { 97619, 10, -4 }, { 82619, 10, -4 }, { 62619, 10, -4 }, { 152619, 10, -4 }, { 77619, 10, -4 }, { 77619, 10, -4 }, { 67619, 10, -4 }, { 67619, 10, -4 }, { 52619, 10, -4 }, { 9603, 10, -3 }, { 147706, 10, -4 }, { 115346, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 77619, 10, -4 }, { 12881, 10, -3 }, { 13033, 10, -3 }, { 132056, 10, -4 }, { 116419, 10, -4 }, { 140719, 10, -4 }, { 148819, 10, -4 }, { 134451, 10, -4 }, { 106546, 10, -4 }, { 106793, 10, -4 }, { 113695, 10, -4 }, { 113445, 10, -4 }, { 106542, 10, -4 }, { 91793, 10, -4 }, { 98695, 10, -4 }, { 152619, 10, -4 }, { 158819, 10, -4 }, { 152619, 10, -4 }, { 80719, 10, -4 }, { 64519, 10, -4 }, { 64519, 10, -4 }, { 98551, 10, -4 }, { 90366, 10, -4 }, { 93508, 10, -4 }, { 151351, 10, -4 }, { 152722, 10, -4 }, { 144062, 10, -4 }, { 111701, 10, -4 }, { 11033, 10, -3 }, { 11899, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 82988, 10, -4 }, { 74519, 10, -4 }, { 72249, 10, -4 } }, y { { 5178, 10, -3 }, { -9274, 10, -4 }, { 26413, 10, -4 }, { 26413, 10, -4 }, { -55701, 10, -4 }, { -5208, 10, -3 }, { -63836, 10, -4 }, { 43733, 10, -4 }, { 61054, 10, -4 }, { -19055, 10, -4 }, { 35686, 10, -4 }, { -8228, 10, -4 }, { -17364, 10, -4 }, { 432, 10, -4 }, { -24055, 10, -4 }, { -34, 10, -1 }, { 9092, 10, -4 }, { 432, 10, -4 }, { 17752, 10, -4 }, { 17752, 10, -4 }, { 9092, 10, -4 }, { -38068, 10, -4 }, { -39878, 10, -4 }, { -49824, 10, -4 }, { -48013, 10, -4 }, { 26413, 10, -4 }, { -53891, 10, -4 }, { 35073, 10, -4 }, { 35073, 10, -4 }, { 43733, 10, -4 }, { 43733, 10, -4 }, { 26413, 10, -4 }, { 52393, 10, -4 }, { 35073, 10, -4 }, { 52393, 10, -4 }, { 35073, 10, -4 }, { 43733, 10, -4 }, { -51634, 10, -4 }, { -46203, 10, -4 }, { -69714, 10, -4 }, { 48733, 10, -4 }, { 38733, 10, -4 }, { 53733, 10, -4 }, { 33733, 10, -4 }, { 48733, 10, -4 }, { 38733, 10, -4 }, { 69714, 10, -4 }, { -8553, 10, -4 }, { -2238, 10, -3 }, { -14264, 10, -4 }, { 9092, 10, -4 }, { -4938, 10, -4 }, { 9092, 10, -4 }, { -34424, 10, -4 }, { -37356, 10, -4 }, { 24292, 10, -4 }, { 20307, 10, -4 }, { 37193, 10, -4 }, { 41179, 10, -4 }, { 32952, 10, -4 }, { 28967, 10, -4 }, { 20213, 10, -4 }, { 26413, 10, -4 }, { 32613, 10, -4 }, { 29704, 10, -4 }, { 57763, 10, -4 }, { 29704, 10, -4 }, { -4597, 10, -3 }, { -49112, 10, -4 }, { -57298, 10, -4 }, { -51218, 10, -4 }, { -42558, 10, -4 }, { -41187, 10, -4 }, { -64698, 10, -4 }, { -73358, 10, -4 }, { -7473, 10, -3 }, { 59933, 10, -4 }, { 27533, 10, -4 }, { 51833, 10, -4 }, { 35633, 10, -4 }, { 72814, 10, -4 }, { 75083, 10, -4 }, { 66614, 10, -4 } }, 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, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 11, 11, 12, 14, 14, 16, 16, 17, 18, 19, 20, 22, 23, 24, 25, 30, 30, 31, 31, 33, 34, 41, 41, 42, 43, 44, 45 }, aid2 { 37, 41, 37, 42, 14, 17, 18, 22, 23, 19, 21, 20, 21, 25, 24, 27, 27, 33, 34, 35, 36, 35, 36, 42, 43, 44, 45, 46, 46 } } } } } }, 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 { 979, 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 11 }, { 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 14 }, { 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 '00000371F07F3C004000000000000000000000000001620000003060 C180000000005801F400001E04040000000C1CA1DE0232C7B2181408A4032462440083F8A0612A 3848983C36EC980D27A2E4B19B86382AE5C015EAE807F0F0FE0E20000108000041004000021000 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 "5-[3-[3-[4-(1,3-benzothiazol-2-yl)-2-methoxy-phenoxy]propo xy]-4-methoxy-phenyl]-3-(3,4,5-trimethoxyphenyl)-4,5-dihydroisoxazole" }, { 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 "5-[3-[3-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]propox y]-4-methoxyphenyl]-3-(3,4,5-trimethoxyphenyl)-4,5-dihydroisoxazole" }, { 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 "5-[3-[3-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]propox y]-4-methoxyphenyl]-3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazole" }, { 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 "5-[3-[3-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]propox y]-4-methoxyphenyl]-3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazole" }, { 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 "5-[3-[3-[4-(1,3-benzothiazol-2-yl)-2-methoxy-phenoxy]propo xy]-4-methoxy-phenyl]-3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazole" }, { 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 "5-[3-[3-[4-(1,3-benzothiazol-2-yl)-2-methoxy-phenoxy]propo xy]-4-methoxy-phenyl]-3-(3,4,5-trimethoxyphenyl)-2-isoxazoline" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C36H36N2O8S/c1-39-27-13-11-22(29-21-26(38-46-29)2 4-19-32(41-3)35(43-5)33(20-24)42-4)17-31(27)45-16-8-15-44-28-14-12-23(18-30(28 )40-2)36-37-25-9-6-7-10-34(25)47-36/h6-7,9-14,17-20,29H,8,15-16,21H2,1-5H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "GLKZRBYEYXHHMF-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 { 73, 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 "656.21923728" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C36H36N2O8S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "656.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=C(C=C1)C2CC(=NO2)C3=CC(=C(C(=C3)OC)OC)OC)OCCCOC4= C(C=C(C=C4)C5=NC6=CC=CC=C6S5)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=C(C=C1)C2CC(=NO2)C3=CC(=C(C(=C3)OC)OC)OC)OCCCOC4= C(C=C(C=C4)C5=NC6=CC=CC=C6S5)OC" }, { 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 { 127, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "656.21923728" } }, count { heavy-atom 47, 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 } } }