PC-Compounds ::= { { id { id cid 70702458 }, 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 }, element { s, s, o, o, 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, 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, 2, 2, 3, 4, 4, 5, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 18, 18, 18, 20, 20, 20, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 29, 29, 29 }, aid2 { 16, 21, 3, 6, 7, 24, 13, 19, 22, 19, 28, 12, 18, 19, 17, 21, 21, 28, 46, 13, 14, 30, 16, 31, 15, 32, 33, 17, 34, 35, 17, 20, 36, 37, 23, 38, 39, 25, 26, 27, 40, 41, 42, 43, 44, 45, 47, 48, 49, 50, 51, 52, 53, 54, 55, 29, 56, 57, 58 }, order { single, single, single, double, double, single, single, single, single, double, double, single, single, single, single, double, single, single, 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, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 9, top 13, bottom 14, below 30, parity any, type tetrahedral }, tetrahedral { center 13, above 3, top 12, bottom 16, below 31, 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 }, conformers { { x { { 90084, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 75622, 10, -4 }, { 85622, 10, -4 }, { 10592, 10, -3 }, { 54641, 10, -4 }, { 90084, 10, -4 }, { 10592, 10, -3 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 9592, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 89282, 10, -4 }, { 2, 10, 0 }, { 2366, 10, -3 }, { 3366, 10, -3 }, { 11092, 10, -3 }, { 12092, 10, -3 }, { 57932, 10, -4 }, { 66592, 10, -4 }, { 57196, 10, -4 }, { 61181, 10, -4 }, { 67976, 10, -4 }, { 75947, 10, -4 }, { 60747, 10, -4 }, { 56762, 10, -4 }, { 39875, 10, -4 }, { 4386, 10, -3 }, { 52181, 10, -4 }, { 45981, 10, -4 }, { 39781, 10, -4 }, { 92382, 10, -4 }, { 94651, 10, -4 }, { 86182, 10, -4 }, { 10902, 10, -3 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 2903, 10, -3 }, { 2056, 10, -3 }, { 18291, 10, -4 }, { 28291, 10, -4 }, { 3676, 10, -3 }, { 3903, 10, -3 }, { 12092, 10, -3 }, { 12712, 10, -3 }, { 12092, 10, -3 } }, y { { -792, 10, -4 }, { 1616, 10, -3 }, { 1116, 10, -3 }, { 116, 10, -3 }, { -1384, 10, -3 }, { 2482, 10, -3 }, { 75, 10, -2 }, { -2616, 10, -3 }, { 116, 10, -3 }, { -16887, 10, -4 }, { -884, 10, -3 }, { -384, 10, -3 }, { 116, 10, -3 }, { -1384, 10, -3 }, { -1884, 10, -3 }, { -384, 10, -3 }, { -1384, 10, -3 }, { 1116, 10, -3 }, { -384, 10, -3 }, { 1616, 10, -3 }, { -884, 10, -3 }, { -384, 10, -3 }, { 2616, 10, -3 }, { 2116, 10, -3 }, { -884, 10, -3 }, { 4821, 10, -4 }, { -125, 10, -2 }, { -175, 10, -2 }, { -175, 10, -2 }, { -694, 10, -3 }, { 426, 10, -3 }, { -12763, 10, -4 }, { -19666, 10, -4 }, { -23589, 10, -4 }, { -23589, 10, -4 }, { 10084, 10, -4 }, { 16986, 10, -4 }, { 17237, 10, -4 }, { 10334, 10, -4 }, { 2616, 10, -3 }, { 3236, 10, -3 }, { 2616, 10, -3 }, { 15791, 10, -4 }, { 2426, 10, -3 }, { 2653, 10, -3 }, { -347, 10, -3 }, { -347, 10, -3 }, { -1194, 10, -3 }, { -14209, 10, -4 }, { 7921, 10, -4 }, { 1019, 10, -3 }, { 1721, 10, -4 }, { -156, 10, -2 }, { -17869, 10, -4 }, { -94, 10, -2 }, { -237, 10, -2 }, { -175, 10, -2 }, { -113, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, wavy, aromatic }, aid1 { 1, 1, 10, 10, 12, 13, 16 }, aid2 { 16, 21, 17, 21, 9, 3, 17 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 703, 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 8 }, { 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 1 }, { 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 8 }, { 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 '00000371E07B38006000000000000000000000000001600000003000 00000000000058018000001E04100000000C7CE1D606839913C8140AAC0105707C7000F0A96108 390118143848088226026098018C10002E9702D848239050030000000000000000000001000440 006200000000000000'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-acetamido-6-[tert-butoxycarbonyl(propyl)amino]-4,5,6,7- tetrahydro-1,3-benzothiazol-7-yl] methanesulfonate" }, { 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 "methanesulfonic acid [2-acetamido-6-[[(2-methylpropan-2-yl)oxy-oxomethyl]-propylamino]-4,5,6,7-tet rahydro-1,3-benzothiazol-7-yl] ester" }, { 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-acetamido-6-[(2-methylpropan-2-yl)oxycarbonyl-propylami no]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl] methanesulfonate" }, { 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-acetamido-6-[(2-methylpropan-2-yl)oxycarbonyl-propylami no]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl] methanesulfonate" }, { 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-acetamido-6-[(2-methylpropan-2-yl)oxycarbonyl-propyl-am ino]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl] methanesulfonate" }, { 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 "methanesulfonic acid [2-acetamido-6-[tert-butoxycarbonyl(propyl)amino]-4,5,6,7-tetrahydro-1,3-benz othiazol-7-yl] ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C18H29N3O6S2/c1-7-10-21(17(23)26-18(3,4)5)13-9-8- 12-15(14(13)27-29(6,24)25)28-16(20-12)19-11(2)22/h13-14H,7-10H2,1-6H3,(H,19,20 ,22)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "WVXQLSBCTPQOMG-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 "447.14977800" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H29N3O6S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "447.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCN(C1CCC2=C(C1OS(=O)(=O)C)SC(=N2)NC(=O)C)C(=O)OC(C)(C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCN(C1CCC2=C(C1OS(=O)(=O)C)SC(=N2)NC(=O)C)C(=O)OC(C)(C)C" }, { 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 { 152, 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 "447.14977800" } }, count { heavy-atom 29, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }