PC-Compounds ::= { { id { id cid 68297398 }, 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 }, 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, 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, 22, 22, 23, 24, 25, 25, 25, 27, 27, 27, 28, 28, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 35, 35, 37, 38, 39, 39, 39, 40, 40, 41, 42, 42, 43, 43, 44, 44, 45 }, aid2 { 36, 40, 9, 11, 18, 25, 19, 30, 23, 32, 24, 33, 26, 39, 28, 29, 14, 36, 41, 12, 13, 46, 14, 47, 48, 16, 17, 15, 21, 22, 18, 49, 20, 50, 19, 20, 51, 24, 52, 23, 53, 26, 26, 27, 54, 55, 28, 56, 57, 58, 59, 34, 35, 60, 61, 62, 36, 37, 38, 65, 66, 67, 68, 69, 70, 37, 63, 38, 64, 71, 72, 73, 74, 75, 41, 42, 43, 44, 76, 45, 77, 45, 78, 79 }, 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, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, 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 46, 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 }, 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 }, { 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 }, { 152619, 10, -4 }, { 62619, 10, -4 }, { 9603, 10, -3 }, { 147706, 10, -4 }, { 77619, 10, -4 }, { 77619, 10, -4 }, { 52619, 10, -4 }, { 67619, 10, -4 }, { 67619, 10, -4 }, { 115346, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 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 }, { 80719, 10, -4 }, { 98551, 10, -4 }, { 90366, 10, -4 }, { 93508, 10, -4 }, { 151351, 10, -4 }, { 152722, 10, -4 }, { 144062, 10, -4 }, { 64519, 10, -4 }, { 64519, 10, -4 }, { 111701, 10, -4 }, { 11033, 10, -3 }, { 11899, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 } }, y { { 59771, 10, -4 }, { -1283, 10, -4 }, { 34403, 10, -4 }, { 34403, 10, -4 }, { -47711, 10, -4 }, { -4409, 10, -3 }, { -55846, 10, -4 }, { 51724, 10, -4 }, { -11065, 10, -4 }, { 43676, 10, -4 }, { -238, 10, -4 }, { -9373, 10, -4 }, { 8422, 10, -4 }, { -16065, 10, -4 }, { -2601, 10, -3 }, { 17082, 10, -4 }, { 8422, 10, -4 }, { 25743, 10, -4 }, { 25743, 10, -4 }, { 17082, 10, -4 }, { -30077, 10, -4 }, { -31888, 10, -4 }, { -41833, 10, -4 }, { -40023, 10, -4 }, { 34403, 10, -4 }, { -459, 10, -2 }, { 43063, 10, -4 }, { 43063, 10, -4 }, { 51724, 10, -4 }, { 34403, 10, -4 }, { 51724, 10, -4 }, { -43644, 10, -4 }, { -38212, 10, -4 }, { 43063, 10, -4 }, { 60384, 10, -4 }, { 51724, 10, -4 }, { 43063, 10, -4 }, { 60384, 10, -4 }, { -61724, 10, -4 }, { 56724, 10, -4 }, { 46724, 10, -4 }, { 61724, 10, -4 }, { 41724, 10, -4 }, { 56724, 10, -4 }, { 46724, 10, -4 }, { -563, 10, -4 }, { -14389, 10, -4 }, { -6273, 10, -4 }, { 17082, 10, -4 }, { 3053, 10, -4 }, { 17082, 10, -4 }, { -26433, 10, -4 }, { -29366, 10, -4 }, { 32282, 10, -4 }, { 28297, 10, -4 }, { 45184, 10, -4 }, { 49169, 10, -4 }, { 40943, 10, -4 }, { 36957, 10, -4 }, { 28203, 10, -4 }, { 34403, 10, -4 }, { 40603, 10, -4 }, { 37694, 10, -4 }, { 65753, 10, -4 }, { -3798, 10, -3 }, { -41122, 10, -4 }, { -49308, 10, -4 }, { -43228, 10, -4 }, { -34568, 10, -4 }, { -33196, 10, -4 }, { 37694, 10, -4 }, { 65753, 10, -4 }, { -56708, 10, -4 }, { -65368, 10, -4 }, { -66739, 10, -4 }, { 67924, 10, -4 }, { 35524, 10, -4 }, { 59824, 10, -4 }, { 43624, 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, 21, 22, 23, 24, 29, 29, 31, 31, 34, 35, 40, 40, 41, 42, 43, 44 }, aid2 { 36, 40, 36, 41, 13, 16, 17, 21, 22, 18, 20, 19, 20, 24, 23, 26, 26, 34, 35, 37, 38, 37, 38, 41, 42, 43, 44, 45, 45 } } } } } }, 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 { 922, 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 13 }, { 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-[3-[4-(1,3-benzothiazol-2-yl)phenoxy]propoxy]-4-metho xy-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)phenoxy]propoxy]-4-metho xyphenyl]-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)phenoxy]propoxy]-4-metho xyphenyl]-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)phenoxy]propoxy]-4-metho xyphenyl]-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)phenoxy]propoxy]-4-metho xy-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)phenoxy]propoxy]-4-metho xy-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/C35H34N2O7S/c1-38-28-15-12-23(29-21-27(37-44-29)2 4-19-31(39-2)34(41-4)32(20-24)40-3)18-30(28)43-17-7-16-42-25-13-10-22(11-14-25 )35-36-26-8-5-6-9-33(26)45-35/h5-6,8-15,18-20,29H,7,16-17,21H2,1-4H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "VWKAFTYKOPXWGR-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 "626.20867260" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C35H34N2O7S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "626.7" }, { 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= 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)OCCCOC4= 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 "626.20867260" } }, count { heavy-atom 45, 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 } } }