PC-Compounds ::= { { id { id cid 68297427 }, 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, 84, 85, 86, 87, 88, 89, 90, 91, 92 }, 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, 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, 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, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 19, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 28, 29, 29, 30, 31, 33, 33, 34, 35, 35, 36, 36, 36, 37, 38, 38, 38, 39, 41, 41, 41, 42, 42, 42, 43, 43, 43, 44, 44, 45, 46, 46, 47, 47, 48, 48, 48, 49, 49, 50 }, aid2 { 40, 44, 10, 12, 20, 22, 25, 33, 26, 38, 30, 41, 31, 42, 32, 43, 34, 48, 18, 40, 45, 13, 14, 51, 18, 52, 53, 21, 24, 16, 17, 54, 55, 19, 56, 57, 20, 58, 59, 23, 25, 60, 61, 62, 63, 22, 64, 26, 28, 29, 27, 65, 66, 67, 27, 68, 31, 69, 30, 70, 32, 32, 34, 35, 37, 39, 71, 37, 39, 40, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 45, 46, 47, 49, 86, 50, 87, 88, 89, 90, 50, 91, 92 }, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, double, single, single, double, double, single, single, double, single, double, 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 } }, stereo { tetrahedral { center 12, above 2, top 13, bottom 14, below 51, 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, 84, 85, 86, 87, 88, 89, 90, 91, 92 }, conformers { { x { { 46783, 10, -4 }, { 168551, 10, -4 }, { 142619, 10, -4 }, { 92619, 10, -4 }, { 152619, 10, -4 }, { 205005, 10, -4 }, { 219094, 10, -4 }, { 221185, 10, -4 }, { 82619, 10, -4 }, { 175983, 10, -4 }, { 46783, 10, -4 }, { 172619, 10, -4 }, { 182564, 10, -4 }, { 167619, 10, -4 }, { 122619, 10, -4 }, { 112619, 10, -4 }, { 127619, 10, -4 }, { 184643, 10, -4 }, { 107619, 10, -4 }, { 137619, 10, -4 }, { 157619, 10, -4 }, { 152619, 10, -4 }, { 193779, 10, -4 }, { 172619, 10, -4 }, { 97619, 10, -4 }, { 157619, 10, -4 }, { 167619, 10, -4 }, { 201869, 10, -4 }, { 194824, 10, -4 }, { 203959, 10, -4 }, { 211004, 10, -4 }, { 21205, 10, -3 }, { 82619, 10, -4 }, { 77619, 10, -4 }, { 77619, 10, -4 }, { 62619, 10, -4 }, { 67619, 10, -4 }, { 157619, 10, -4 }, { 67619, 10, -4 }, { 52619, 10, -4 }, { 196914, 10, -4 }, { 218049, 10, -4 }, { 22223, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 77619, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 166427, 10, -4 }, { 18873, 10, -3 }, { 182564, 10, -4 }, { 128445, 10, -4 }, { 121542, 10, -4 }, { 106793, 10, -4 }, { 113695, 10, -4 }, { 121793, 10, -4 }, { 128695, 10, -4 }, { 113445, 10, -4 }, { 106542, 10, -4 }, { 143445, 10, -4 }, { 136542, 10, -4 }, { 154519, 10, -4 }, { 178819, 10, -4 }, { 91793, 10, -4 }, { 98695, 10, -4 }, { 170719, 10, -4 }, { 201221, 10, -4 }, { 189808, 10, -4 }, { 80719, 10, -4 }, { 64519, 10, -4 }, { 162988, 10, -4 }, { 160719, 10, -4 }, { 152249, 10, -4 }, { 64519, 10, -4 }, { 19327, 10, -3 }, { 191899, 10, -4 }, { 200559, 10, -4 }, { 224215, 10, -4 }, { 217401, 10, -4 }, { 211883, 10, -4 }, { 216064, 10, -4 }, { 222878, 10, -4 }, { 228396, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 82988, 10, -4 }, { 74519, 10, -4 }, { 72249, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 } }, y { { 43403, 10, -4 }, { -25742, 10, -4 }, { 714, 10, -4 }, { 35355, 10, -4 }, { 18035, 10, -4 }, { -55458, 10, -4 }, { -23812, 10, -4 }, { -43703, 10, -4 }, { 52676, 10, -4 }, { -32433, 10, -4 }, { 27308, 10, -4 }, { -16606, 10, -4 }, { -17652, 10, -4 }, { -7946, 10, -4 }, { 18035, 10, -4 }, { 18035, 10, -4 }, { 9375, 10, -4 }, { -27433, 10, -4 }, { 26695, 10, -4 }, { 9375, 10, -4 }, { -7946, 10, -4 }, { 714, 10, -4 }, { -315, 10, -2 }, { 714, 10, -4 }, { 26695, 10, -4 }, { 9375, 10, -4 }, { 9375, 10, -4 }, { -25622, 10, -4 }, { -41446, 10, -4 }, { -45513, 10, -4 }, { -2969, 10, -3 }, { -39635, 10, -4 }, { 35355, 10, -4 }, { 44016, 10, -4 }, { 26695, 10, -4 }, { 35355, 10, -4 }, { 44016, 10, -4 }, { 26695, 10, -4 }, { 26695, 10, -4 }, { 35355, 10, -4 }, { -61336, 10, -4 }, { -13867, 10, -4 }, { -53648, 10, -4 }, { 40355, 10, -4 }, { 30355, 10, -4 }, { 45355, 10, -4 }, { 25355, 10, -4 }, { 61336, 10, -4 }, { 40355, 10, -4 }, { 30355, 10, -4 }, { -16931, 10, -4 }, { -17004, 10, -4 }, { -11451, 10, -4 }, { 20155, 10, -4 }, { 24141, 10, -4 }, { 15914, 10, -4 }, { 11929, 10, -4 }, { 7254, 10, -4 }, { 3269, 10, -4 }, { 28816, 10, -4 }, { 32801, 10, -4 }, { 11495, 10, -4 }, { 1548, 10, -3 }, { -13315, 10, -4 }, { 714, 10, -4 }, { 24574, 10, -4 }, { 20589, 10, -4 }, { 14744, 10, -4 }, { -19456, 10, -4 }, { -4509, 10, -3 }, { 21326, 10, -4 }, { 49385, 10, -4 }, { 23595, 10, -4 }, { 32064, 10, -4 }, { 29795, 10, -4 }, { 21326, 10, -4 }, { -5632, 10, -3 }, { -6498, 10, -3 }, { -66352, 10, -4 }, { -13219, 10, -4 }, { -7701, 10, -4 }, { -14515, 10, -4 }, { -54296, 10, -4 }, { -59814, 10, -4 }, { -53, 10, -1 }, { 51555, 10, -4 }, { 19155, 10, -4 }, { 64436, 10, -4 }, { 66705, 10, -4 }, { 58236, 10, -4 }, { 43455, 10, -4 }, { 27255, 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, 21, 22, 23, 23, 24, 26, 28, 29, 30, 31, 33, 33, 34, 35, 36, 36, 44, 44, 45, 46, 47, 49 }, aid2 { 40, 44, 40, 45, 14, 21, 24, 22, 26, 28, 29, 27, 27, 31, 30, 32, 32, 34, 35, 37, 39, 37, 39, 45, 46, 47, 49, 50, 50 } } } } } }, 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 { 103, 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 "2021.05.07" }, 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 17 }, { 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-[6-[4-(1,3-benzothiazol-2-yl)-2-methoxy-phenoxy]hexox y]-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-[6-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]hexoxy ]-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-[6-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]hexoxy ]-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-[6-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]hexoxy ]-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-[6-[4-(1,3-benzothiazol-2-yl)-2-methoxy-phenoxy]hexox y]-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-[6-[4-(1,3-benzothiazol-2-yl)-2-methoxy-phenoxy]hexox y]-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/C39H42N2O8S/c1-42-30-16-14-25(32-24-29(41-49-32)2 7-22-35(44-3)38(46-5)36(23-27)45-4)20-34(30)48-19-11-7-6-10-18-47-31-17-15-26( 21-33(31)43-2)39-40-28-12-8-9-13-37(28)50-39/h8-9,12-17,20-23,32H,6-7,10-11,18 -19,24H2,1-5H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "JMBJCFGKQBSWFI-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 { 84, 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 "698.26618748" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C39H42N2O8S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "698.8" }, { 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)OCCCCCCO C4=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)OCCCCCCO C4=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 "698.26618748" } }, count { heavy-atom 50, 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 } } }