PC-Compounds ::= { { id { id cid 68297599 }, 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 }, element { s, 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, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 21, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 27, 29, 29, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 34, 34, 35, 36, 37, 37, 37, 38, 38, 38, 40, 40, 40, 41, 41, 42, 43, 43, 44, 44, 45, 45, 46 }, aid2 { 39, 41, 9, 11, 18, 22, 19, 31, 29, 30, 26, 37, 27, 38, 28, 40, 14, 39, 42, 12, 13, 47, 14, 48, 49, 16, 17, 15, 23, 24, 18, 50, 20, 51, 19, 20, 52, 22, 25, 53, 54, 55, 56, 27, 57, 26, 58, 29, 59, 60, 28, 28, 61, 62, 33, 34, 63, 64, 65, 35, 36, 39, 35, 66, 36, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 42, 43, 44, 45, 79, 46, 80, 46, 81, 82 }, order { 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, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, double, 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 } }, stereo { tetrahedral { center 11, above 2, top 12, bottom 13, below 47, 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 }, conformers { { x { { 46783, 10, -4 }, { 167564, 10, -4 }, { 127619, 10, -4 }, { 137619, 10, -4 }, { 92619, 10, -4 }, { 175073, 10, -4 }, { 140621, 10, -4 }, { 156802, 10, -4 }, { 169643, 10, -4 }, { 46783, 10, -4 }, { 157619, 10, -4 }, { 153551, 10, -4 }, { 152619, 10, -4 }, { 160983, 10, -4 }, { 159938, 10, -4 }, { 142619, 10, -4 }, { 157619, 10, -4 }, { 137619, 10, -4 }, { 142619, 10, -4 }, { 152619, 10, -4 }, { 112619, 10, -4 }, { 122619, 10, -4 }, { 150802, 10, -4 }, { 168028, 10, -4 }, { 107619, 10, -4 }, { 166982, 10, -4 }, { 149757, 10, -4 }, { 157847, 10, -4 }, { 97619, 10, -4 }, { 82619, 10, -4 }, { 142619, 10, -4 }, { 62619, 10, -4 }, { 77619, 10, -4 }, { 77619, 10, -4 }, { 67619, 10, -4 }, { 67619, 10, -4 }, { 184208, 10, -4 }, { 139576, 10, -4 }, { 52619, 10, -4 }, { 164892, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 160996, 10, -4 }, { 149907, 10, -4 }, { 148182, 10, -4 }, { 139519, 10, -4 }, { 163819, 10, -4 }, { 155719, 10, -4 }, { 106793, 10, -4 }, { 113695, 10, -4 }, { 128445, 10, -4 }, { 121542, 10, -4 }, { 145786, 10, -4 }, { 173692, 10, -4 }, { 113445, 10, -4 }, { 106542, 10, -4 }, { 91793, 10, -4 }, { 98695, 10, -4 }, { 137249, 10, -4 }, { 145719, 10, -4 }, { 147988, 10, -4 }, { 80719, 10, -4 }, { 80719, 10, -4 }, { 64519, 10, -4 }, { 64519, 10, -4 }, { 181686, 10, -4 }, { 189872, 10, -4 }, { 18673, 10, -3 }, { 145742, 10, -4 }, { 138928, 10, -4 }, { 13341, 10, -3 }, { 168536, 10, -4 }, { 169908, 10, -4 }, { 161248, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 } }, y { { 7615, 10, -4 }, { -8047, 10, -4 }, { -26413, 10, -4 }, { -43733, 10, -4 }, { -432, 10, -4 }, { 38381, 10, -4 }, { 3476, 10, -3 }, { 46516, 10, -4 }, { 1735, 10, -4 }, { -8479, 10, -4 }, { -9092, 10, -4 }, { 43, 10, -4 }, { -17752, 10, -4 }, { 6735, 10, -4 }, { 1668, 10, -3 }, { -17752, 10, -4 }, { -26413, 10, -4 }, { -26413, 10, -4 }, { -35073, 10, -4 }, { -35073, 10, -4 }, { -17752, 10, -4 }, { -17752, 10, -4 }, { 20747, 10, -4 }, { 22558, 10, -4 }, { -9092, 10, -4 }, { 32503, 10, -4 }, { 30692, 10, -4 }, { 3657, 10, -3 }, { -9092, 10, -4 }, { -432, 10, -4 }, { -52393, 10, -4 }, { -432, 10, -4 }, { 8228, 10, -4 }, { -9092, 10, -4 }, { 8228, 10, -4 }, { -9092, 10, -4 }, { 34313, 10, -4 }, { 44705, 10, -4 }, { -432, 10, -4 }, { 52393, 10, -4 }, { 4568, 10, -4 }, { -5432, 10, -4 }, { 9568, 10, -4 }, { -10432, 10, -4 }, { 4568, 10, -4 }, { -5432, 10, -4 }, { -14292, 10, -4 }, { 5059, 10, -4 }, { -3057, 10, -4 }, { -12383, 10, -4 }, { -26413, 10, -4 }, { -40442, 10, -4 }, { -19873, 10, -4 }, { -23858, 10, -4 }, { -15632, 10, -4 }, { -11647, 10, -4 }, { 17103, 10, -4 }, { 20036, 10, -4 }, { -6972, 10, -4 }, { -2986, 10, -4 }, { -11213, 10, -4 }, { -15198, 10, -4 }, { -55493, 10, -4 }, { -57763, 10, -4 }, { -49293, 10, -4 }, { 13598, 10, -4 }, { -14462, 10, -4 }, { 13598, 10, -4 }, { -14462, 10, -4 }, { 28649, 10, -4 }, { 31792, 10, -4 }, { 39977, 10, -4 }, { 45353, 10, -4 }, { 50871, 10, -4 }, { 44057, 10, -4 }, { 47378, 10, -4 }, { 56038, 10, -4 }, { 57409, 10, -4 }, { 15768, 10, -4 }, { -16632, 10, -4 }, { 7668, 10, -4 }, { -8532, 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, 10, 10, 11, 13, 13, 15, 15, 16, 17, 18, 19, 23, 24, 26, 27, 30, 30, 32, 32, 33, 34, 41, 41, 42, 43, 44, 45 }, aid2 { 39, 41, 39, 42, 13, 16, 17, 23, 24, 18, 20, 19, 20, 27, 26, 28, 28, 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 { 937, 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 10 }, { 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 '00000371F07F38004000000000000000000000000001620000003060 C180000000005801F400001E04040000000C1CA1DE0232C7B2181408A4032462440083F8A0612A 3848983C36EC980D27A2E4B19B86382AE5C015EAE807D0F0FE0E20000108000041004000021000 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-[4-[4-(1,3-benzothiazol-2-yl)phenoxy]butoxy]-4-methox y-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-[4-[4-(1,3-benzothiazol-2-yl)phenoxy]butoxy]-4-methox yphenyl]-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-[4-[4-(1,3-benzothiazol-2-yl)phenoxy]butoxy]-4-methox yphenyl]-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-[4-[4-(1,3-benzothiazol-2-yl)phenoxy]butoxy]-4-methox yphenyl]-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-[4-[4-(1,3-benzothiazol-2-yl)phenoxy]butoxy]-4-methox y-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-[4-[4-(1,3-benzothiazol-2-yl)phenoxy]butoxy]-4-methox y-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/C36H36N2O7S/c1-39-29-16-13-24(30-22-28(38-45-30)2 5-20-32(40-2)35(42-4)33(21-25)41-3)19-31(29)44-18-8-7-17-43-26-14-11-23(12-15- 26)36-37-27-9-5-6-10-34(27)46-36/h5-6,9-16,19-21,30H,7-8,17-18,22H2,1-4H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "VZLGAEKHYQPVJD-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 { 77, 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 "640.22432267" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C36H36N2O7S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "640.7" }, { 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)OCCCCOC4 =CC=C(C=C4)C5=NC6=CC=CC=C6S5" }, { 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)OCCCCOC4 =CC=C(C=C4)C5=NC6=CC=CC=C6S5" }, { 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 { 118, 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 "640.22432267" } }, count { heavy-atom 46, 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 } } }