PC-Compounds ::= { { id { id cid 68297441 }, 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 }, 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, 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, 19, 20, 20, 21, 21, 23, 24, 26, 26, 26, 27, 27, 28, 28, 29, 29, 29, 30, 30, 30, 31, 32, 32, 32, 33, 33, 33, 35, 35, 35, 36, 36, 37, 37, 38, 38, 39, 40, 41, 41, 42, 42, 43, 43, 44 }, aid2 { 34, 38, 9, 11, 18, 26, 22, 29, 23, 32, 24, 33, 25, 35, 27, 28, 14, 34, 39, 12, 13, 45, 14, 46, 47, 16, 17, 15, 19, 20, 18, 48, 21, 49, 22, 24, 50, 23, 51, 22, 52, 25, 25, 27, 53, 54, 55, 56, 31, 36, 57, 58, 59, 31, 34, 37, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 40, 70, 40, 71, 39, 41, 42, 72, 43, 73, 44, 74, 44, 75, 76 }, 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, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 11, above 2, top 12, bottom 13, below 45, 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 }, conformers { { x { { 46783, 10, -4 }, { 143497, 10, -4 }, { 107619, 10, -4 }, { 97619, 10, -4 }, { 167097, 10, -4 }, { 187458, 10, -4 }, { 185368, 10, -4 }, { 82619, 10, -4 }, { 153007, 10, -4 }, { 46783, 10, -4 }, { 137619, 10, -4 }, { 143497, 10, -4 }, { 127619, 10, -4 }, { 153007, 10, -4 }, { 161097, 10, -4 }, { 122619, 10, -4 }, { 122619, 10, -4 }, { 112619, 10, -4 }, { 170233, 10, -4 }, { 160052, 10, -4 }, { 112619, 10, -4 }, { 107619, 10, -4 }, { 168142, 10, -4 }, { 178323, 10, -4 }, { 177278, 10, -4 }, { 97619, 10, -4 }, { 92619, 10, -4 }, { 77619, 10, -4 }, { 92619, 10, -4 }, { 62619, 10, -4 }, { 67619, 10, -4 }, { 157962, 10, -4 }, { 188504, 10, -4 }, { 52619, 10, -4 }, { 194503, 10, -4 }, { 82619, 10, -4 }, { 67619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 77619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 134804, 10, -4 }, { 138127, 10, -4 }, { 146018, 10, -4 }, { 125719, 10, -4 }, { 125719, 10, -4 }, { 170881, 10, -4 }, { 154388, 10, -4 }, { 109519, 10, -4 }, { 91793, 10, -4 }, { 98695, 10, -4 }, { 98445, 10, -4 }, { 91542, 10, -4 }, { 87249, 10, -4 }, { 89519, 10, -4 }, { 97988, 10, -4 }, { 64519, 10, -4 }, { 15544, 10, -3 }, { 152298, 10, -4 }, { 160483, 10, -4 }, { 19467, 10, -3 }, { 189152, 10, -4 }, { 182338, 10, -4 }, { 197025, 10, -4 }, { 200167, 10, -4 }, { 191982, 10, -4 }, { 88819, 10, -4 }, { 64519, 10, -4 }, { 80719, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 } }, y { { 45055, 10, -4 }, { 1796, 10, -4 }, { 11027, 10, -4 }, { -6294, 10, -4 }, { -4294, 10, -3 }, { -14915, 10, -4 }, { -34805, 10, -4 }, { 19687, 10, -4 }, { -1294, 10, -4 }, { 2896, 10, -3 }, { -6294, 10, -4 }, { -14384, 10, -4 }, { -6294, 10, -4 }, { -11294, 10, -4 }, { -17172, 10, -4 }, { 2366, 10, -4 }, { -14954, 10, -4 }, { 2366, 10, -4 }, { -13104, 10, -4 }, { -27117, 10, -4 }, { -14954, 10, -4 }, { -6294, 10, -4 }, { -32995, 10, -4 }, { -18982, 10, -4 }, { -28927, 10, -4 }, { 11027, 10, -4 }, { 19687, 10, -4 }, { 28347, 10, -4 }, { -14954, 10, -4 }, { 37007, 10, -4 }, { 28347, 10, -4 }, { -47007, 10, -4 }, { -497, 10, -3 }, { 37007, 10, -4 }, { -30738, 10, -4 }, { 37007, 10, -4 }, { 45668, 10, -4 }, { 42007, 10, -4 }, { 32007, 10, -4 }, { 45668, 10, -4 }, { 47007, 10, -4 }, { 27007, 10, -4 }, { 42007, 10, -4 }, { 32007, 10, -4 }, { -77, 10, -3 }, { -17484, 10, -4 }, { -20048, 10, -4 }, { 7736, 10, -4 }, { -20324, 10, -4 }, { -6938, 10, -4 }, { -29639, 10, -4 }, { -20324, 10, -4 }, { 8906, 10, -4 }, { 4921, 10, -4 }, { 21807, 10, -4 }, { 25793, 10, -4 }, { -11854, 10, -4 }, { -20324, 10, -4 }, { -18054, 10, -4 }, { 22978, 10, -4 }, { -41343, 10, -4 }, { -49529, 10, -4 }, { -52671, 10, -4 }, { -5618, 10, -4 }, { 1196, 10, -4 }, { -4322, 10, -4 }, { -36402, 10, -4 }, { -28216, 10, -4 }, { -25074, 10, -4 }, { 37007, 10, -4 }, { 51037, 10, -4 }, { 51037, 10, -4 }, { 53207, 10, -4 }, { 20807, 10, -4 }, { 45107, 10, -4 }, { 28907, 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, 20, 21, 23, 24, 28, 28, 30, 30, 36, 37, 38, 38, 39, 41, 42, 43 }, aid2 { 34, 38, 34, 39, 13, 16, 17, 19, 20, 18, 21, 22, 24, 23, 22, 25, 25, 31, 36, 31, 37, 40, 40, 39, 41, 42, 43, 44, 44 } } } } } }, 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 { 914, 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 12 }, { 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 3848983C36EC980D27A2E4B19B86382AE5C015EAE807F0E0FC0E20000108000041004000021000 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-[2-[3-(1,3-benzothiazol-2-yl)phenoxy]ethoxy]-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-[2-[3-(1,3-benzothiazol-2-yl)phenoxy]ethoxy]-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-[2-[3-(1,3-benzothiazol-2-yl)phenoxy]ethoxy]-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-[2-[3-(1,3-benzothiazol-2-yl)phenoxy]ethoxy]-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-[2-[3-(1,3-benzothiazol-2-yl)phenoxy]ethoxy]-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-[2-[3-(1,3-benzothiazol-2-yl)phenoxy]ethoxy]-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/C34H32N2O7S/c1-37-27-13-12-21(28-20-26(36-43-28)2 3-18-30(38-2)33(40-4)31(19-23)39-3)17-29(27)42-15-14-41-24-9-7-8-22(16-24)34-3 5-25-10-5-6-11-32(25)44-34/h5-13,16-19,28H,14-15,20H2,1-4H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "PJKNLGGBAIDQMR-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 { 7, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "612.19302254" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C34H32N2O7S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "612.7" }, { 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)OCCOC4=C C=CC(=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)OCCOC4=C C=CC(=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 "612.19302254" } }, count { heavy-atom 44, 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 } } }