PC-Compounds ::= { { id { id cid 65057103 }, 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 }, element { s, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 9, 14, 16, 40, 16, 6, 7, 8, 9, 15, 9, 10, 21, 11, 12, 22, 13, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 16, 34, 35, 15, 17, 18, 19, 36, 20, 37, 20, 38, 39 }, order { single, single, single, single, double, 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, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 4, top 9, bottom 10, below 21, 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 }, conformers { { x { { 46783, 10, -4 }, { 67619, 10, -4 }, { 52619, 10, -4 }, { 67619, 10, -4 }, { 46783, 10, -4 }, { 62619, 10, -4 }, { 77619, 10, -4 }, { 62619, 10, -4 }, { 52619, 10, -4 }, { 67619, 10, -4 }, { 82619, 10, -4 }, { 82619, 10, -4 }, { 67619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 62619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 68819, 10, -4 }, { 74519, 10, -4 }, { 57869, 10, -4 }, { 57869, 10, -4 }, { 72988, 10, -4 }, { 70719, 10, -4 }, { 62249, 10, -4 }, { 77249, 10, -4 }, { 85719, 10, -4 }, { 87988, 10, -4 }, { 87988, 10, -4 }, { 85719, 10, -4 }, { 77249, 10, -4 }, { 72368, 10, -4 }, { 72368, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 64519, 10, -4 } }, y { { 27383, 10, -4 }, { -23966, 10, -4 }, { -15306, 10, -4 }, { 10675, 10, -4 }, { 11288, 10, -4 }, { 19335, 10, -4 }, { 10675, 10, -4 }, { 2015, 10, -4 }, { 19335, 10, -4 }, { 27996, 10, -4 }, { 2015, 10, -4 }, { 19335, 10, -4 }, { -6645, 10, -4 }, { 24335, 10, -4 }, { 14335, 10, -4 }, { -15306, 10, -4 }, { 29335, 10, -4 }, { 9335, 10, -4 }, { 24335, 10, -4 }, { 14335, 10, -4 }, { 19335, 10, -4 }, { 5306, 10, -4 }, { 6, 10, -1 }, { -197, 10, -3 }, { 24896, 10, -4 }, { 33365, 10, -4 }, { 31096, 10, -4 }, { -1085, 10, -4 }, { -3355, 10, -4 }, { 5115, 10, -4 }, { 16235, 10, -4 }, { 24705, 10, -4 }, { 22435, 10, -4 }, { -10631, 10, -4 }, { -266, 10, -3 }, { 35535, 10, -4 }, { 3135, 10, -4 }, { 27435, 10, -4 }, { 11235, 10, -4 }, { -29335, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 5, 5, 6, 14, 14, 15, 17, 18, 19 }, aid2 { 9, 14, 9, 15, 10, 15, 17, 18, 19, 20, 20 } } } } } }, 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 { 338, 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 5 }, { 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 6 }, { 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 '00000371E07330004000000000000000000000000001600000003000 0000000000005801F000001E04000800000828C1D60432C9B3081208AC0124F24C0083F0A0610A 3848983D3864980860AAE09191946008628000E8C8071000000000000000000001000000000000 000200000000000000'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 "3-[1-(1,3-benzothiazol-2-yl)ethyl-isopropyl-amino]propanoi c acid" }, { 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 "3-[1-(1,3-benzothiazol-2-yl)ethyl-propan-2-ylamino]propano ic acid" }, { 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 "3-[1-(1,3-benzothiazol-2-yl)ethyl-propan-2-ylamino]propano ic acid" }, { 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 "3-[1-(1,3-benzothiazol-2-yl)ethyl-propan-2-ylamino]propano ic acid" }, { 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 "3-[1-(1,3-benzothiazol-2-yl)ethyl-propan-2-yl-amino]propan oic acid" }, { 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 "3-[1-(1,3-benzothiazol-2-yl)ethyl-isopropyl-amino]propioni c acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C15H20N2O2S/c1-10(2)17(9-8-14(18)19)11(3)15-16-12 -6-4-5-7-13(12)20-15/h4-7,10-11H,8-9H2,1-3H3,(H,18,19)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "DCLDQVJRHVSFBS-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, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "292.12454906" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C15H20N2O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "292.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)N(CCC(=O)O)C(C)C1=NC2=CC=CC=C2S1" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)N(CCC(=O)O)C(C)C1=NC2=CC=CC=C2S1" }, { 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 { 817, 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 "292.12454906" } }, count { heavy-atom 20, 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 } } }