PC-Compounds ::= { { id { id cid 52907912 }, 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 }, element { s, o, o, o, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 4, 5, 5, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 16, 16, 17, 18, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 2, 3, 7, 16, 15, 18, 19, 20, 11, 12, 13, 14, 15, 17, 19, 19, 20, 39, 13, 27, 28, 14, 29, 30, 31, 32, 33, 34, 17, 35, 36, 37, 18, 38, 21, 22, 23, 24, 40, 25, 41, 26, 42, 26, 43, 44 }, order { double, double, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 3, 10, 0 }, { 2, 10, 0 }, { 4, 10, 0 }, { 2134, 10, -3 }, { 54487, 10, -4 }, { 69378, 10, -4 }, { 3, 10, 0 }, { 3, 10, 0 }, { 39706, 10, -4 }, { 53554, 10, -4 }, { 2134, 10, -3 }, { 3866, 10, -3 }, { 2134, 10, -3 }, { 3866, 10, -3 }, { 3, 10, 0 }, { 3, 10, 0 }, { 3866, 10, -3 }, { 47796, 10, -4 }, { 49487, 10, -4 }, { 635, 10, -2 }, { 67567, 10, -4 }, { 77512, 10, -4 }, { 61689, 10, -4 }, { 8158, 10, -3 }, { 65756, 10, -4 }, { 75702, 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 }, { 238, 10, -2 }, { 3, 10, 0 }, { 362, 10, -2 }, { 49085, 10, -4 }, { 4991, 10, -3 }, { 81156, 10, -4 }, { 55523, 10, -4 }, { 87746, 10, -4 }, { 62112, 10, -4 }, { 78224, 10, -4 } }, y { { -42306, 10, -4 }, { -42306, 10, -4 }, { -42306, 10, -4 }, { 2694, 10, -4 }, { 6058, 10, -4 }, { 16809, 10, -4 }, { -32306, 10, -4 }, { -12306, 10, -4 }, { 12639, 10, -4 }, { 23854, 10, -4 }, { -27306, 10, -4 }, { -27306, 10, -4 }, { -17306, 10, -4 }, { -17306, 10, -4 }, { -2306, 10, -4 }, { -52306, 10, -4 }, { 2694, 10, -4 }, { -1373, 10, -4 }, { 14719, 10, -4 }, { 24899, 10, -4 }, { 34035, 10, -4 }, { 3508, 10, -3 }, { 42125, 10, -4 }, { 44216, 10, -4 }, { 5126, 10, -3 }, { 52306, 10, -4 }, { -26229, 10, -4 }, { -33132, 10, -4 }, { -33132, 10, -4 }, { -26229, 10, -4 }, { -1148, 10, -3 }, { -18382, 10, -4 }, { -18382, 10, -4 }, { -1148, 10, -3 }, { -52306, 10, -4 }, { -58506, 10, -4 }, { -52306, 10, -4 }, { -7438, 10, -4 }, { 2887, 10, -3 }, { 30064, 10, -4 }, { 41477, 10, -4 }, { 44864, 10, -4 }, { 56276, 10, -4 }, { 5797, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 9, 9, 17, 21, 21, 22, 23, 24, 25 }, aid2 { 18, 19, 17, 19, 18, 22, 23, 24, 25, 26, 26 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 621, 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 "2021.10.14" }, 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 "2021.10.14" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 4 }, { 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 "2021.10.14" }, value binary '00000371E07BB8004000000000000000000000000001600000003C40 0000000000000001C000001E04104000000C08E19E06B39493C81442A8032D72F4748288292F62 200988019D24C98E603E8C9D319D21686AA7229889A71888008E00000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[4-(4-methylsulfonylpiperazine-1-carbonyl)oxazol-2-yl]be nzamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[4-[(4-methylsulfonyl-1-piperazinyl)-oxomethyl]-2-oxazol yl]benzamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[4-(4-methylsulfonylpiperazine-1-carbonyl)-1,3-ox azol-2-yl]benzamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[4-(4-methylsulfonylpiperazine-1-carbonyl)-1,3-oxazol-2- yl]benzamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[4-(4-methylsulfonylpiperazin-1-yl)carbonyl-1,3-oxazol-2 -yl]benzamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[4-(4-mesylpiperazine-1-carbonyl)oxazol-2-yl]benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C16H18N4O5S/c1-26(23,24)20-9-7-19(8-10-20)15(22)1 3-11-25-16(17-13)18-14(21)12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3,(H,17,18,21)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "NDVZNRHPFMLRNK-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 4, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "378.09979086" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C16H18N4O5S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "378.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CS(=O)(=O)N1CCN(CC1)C(=O)C2=COC(=N2)NC(=O)C3=CC=CC=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CS(=O)(=O)N1CCN(CC1)C(=O)C2=COC(=N2)NC(=O)C3=CC=CC=C3" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 121, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "378.09979086" } }, count { heavy-atom 26, 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 } } }