PC-Compounds ::= { { id { id cid 53053428 }, 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 }, element { s, o, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 16, 16, 16, 17, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 26, 26, 26, 27, 27, 27 }, aid2 { 2, 3, 6, 14, 17, 18, 25, 26, 9, 10, 11, 12, 13, 15, 18, 11, 28, 29, 12, 30, 31, 32, 33, 34, 35, 15, 36, 37, 16, 38, 39, 17, 40, 41, 42, 19, 20, 43, 44, 45, 21, 22, 23, 46, 24, 47, 25, 48, 25, 49, 27, 50, 51, 52, 53, 54 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { 3, 10, 0 }, { 2, 10, 0 }, { 4, 10, 0 }, { 54487, 10, -4 }, { 65756, 10, -4 }, { 3, 10, 0 }, { 3, 10, 0 }, { 39706, 10, -4 }, { 2134, 10, -3 }, { 3866, 10, -3 }, { 2134, 10, -3 }, { 3866, 10, -3 }, { 3, 10, 0 }, { 3, 10, 0 }, { 3866, 10, -3 }, { 2134, 10, -3 }, { 47796, 10, -4 }, { 49487, 10, -4 }, { 49875, 10, -4 }, { 53554, 10, -4 }, { 635, 10, -2 }, { 47676, 10, -4 }, { 67567, 10, -4 }, { 51744, 10, -4 }, { 61689, 10, -4 }, { 75702, 10, -4 }, { 79769, 10, -4 }, { 15234, 10, -4 }, { 19219, 10, -4 }, { 40781, 10, -4 }, { 44766, 10, -4 }, { 19219, 10, -4 }, { 15234, 10, -4 }, { 44766, 10, -4 }, { 40781, 10, -4 }, { 2788, 10, -3 }, { 23894, 10, -4 }, { 3212, 10, -3 }, { 36106, 10, -4 }, { 1824, 10, -3 }, { 1597, 10, -3 }, { 2444, 10, -3 }, { 4381, 10, -3 }, { 51164, 10, -4 }, { 55939, 10, -4 }, { 67144, 10, -4 }, { 4151, 10, -3 }, { 73733, 10, -4 }, { 481, 10, -2 }, { 75269, 10, -4 }, { 81718, 10, -4 }, { 85433, 10, -4 }, { 82291, 10, -4 }, { 74105, 10, -4 } }, y { { -44373, 10, -4 }, { -44373, 10, -4 }, { -44373, 10, -4 }, { 3991, 10, -4 }, { 49193, 10, -4 }, { -34373, 10, -4 }, { -14373, 10, -4 }, { 10572, 10, -4 }, { -29373, 10, -4 }, { -29373, 10, -4 }, { -19373, 10, -4 }, { -19373, 10, -4 }, { -4373, 10, -4 }, { -54373, 10, -4 }, { 627, 10, -4 }, { -59373, 10, -4 }, { -3441, 10, -4 }, { 12651, 10, -4 }, { -13222, 10, -4 }, { 21786, 10, -4 }, { 22832, 10, -4 }, { 29876, 10, -4 }, { 31967, 10, -4 }, { 39012, 10, -4 }, { 40057, 10, -4 }, { 50238, 10, -4 }, { 59373, 10, -4 }, { -28297, 10, -4 }, { -352, 10, -2 }, { -352, 10, -2 }, { -28297, 10, -4 }, { -13547, 10, -4 }, { -2045, 10, -3 }, { -2045, 10, -3 }, { -13547, 10, -4 }, { 1453, 10, -4 }, { -545, 10, -3 }, { -602, 10, -2 }, { -53297, 10, -4 }, { -54004, 10, -4 }, { -62473, 10, -4 }, { -64743, 10, -4 }, { -14511, 10, -4 }, { -19287, 10, -4 }, { -11933, 10, -4 }, { 17816, 10, -4 }, { 29228, 10, -4 }, { 32615, 10, -4 }, { 44028, 10, -4 }, { 44053, 10, -4 }, { 48738, 10, -4 }, { 56852, 10, -4 }, { 65037, 10, -4 }, { 61895, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 8, 8, 15, 20, 20, 21, 22, 23, 24 }, aid2 { 17, 18, 15, 18, 17, 21, 22, 23, 24, 25, 25 } } } } } }, 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 { 552, 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 7 }, { 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 7 }, { 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 '00000371E07B38004000000000000000000000000001600000003C40 0000000000000001C000001E04004000000C0CE5DE06B28693081442A803A5725474C288202F60 20089821BF4CD80E66BAC4B53B9F3928E6C411D8A98798FC2ECE20000000000000004000000000 000000000000000000'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 "2-(4-ethoxyphenyl)-4-[(4-ethylsulfonylpiperazin-1-yl)methy l]-5-methyl-oxazole" }, { 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 "2-(4-ethoxyphenyl)-4-[(4-ethylsulfonyl-1-piperazinyl)methy l]-5-methyloxazole" }, { 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 "2-(4-ethoxyphenyl)-4-[(4-ethylsulfonylpiperazin-1-yl)methy l]-5-methyl-1,3-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 "2-(4-ethoxyphenyl)-4-[(4-ethylsulfonylpiperazin-1-yl)methy l]-5-methyl-1,3-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 "2-(4-ethoxyphenyl)-4-[(4-ethylsulfonylpiperazin-1-yl)methy l]-5-methyl-1,3-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 "4-[(4-esylpiperazino)methyl]-5-methyl-2-p-phenetyl-oxazole" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C19H27N3O4S/c1-4-25-17-8-6-16(7-9-17)19-20-18(15( 3)26-19)14-21-10-12-22(13-11-21)27(23,24)5-2/h6-9H,4-5,10-14H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "PTMOSXHERQHJCG-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 { 2, 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 "393.17222752" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H27N3O4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "393.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC1=CC=C(C=C1)C2=NC(=C(O2)C)CN3CCN(CC3)S(=O)(=O)CC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC1=CC=C(C=C1)C2=NC(=C(O2)C)CN3CCN(CC3)S(=O)(=O)CC" }, { 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 { 843, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "393.17222752" } }, count { heavy-atom 27, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }