PC-Compounds ::= { { id { id cid 65068157 }, 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 }, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 13, 15, 14, 34, 14, 6, 8, 10, 13, 16, 7, 11, 21, 9, 22, 23, 9, 24, 25, 26, 27, 12, 13, 28, 14, 29, 30, 31, 32, 33, 16, 17, 18, 19, 35, 20, 36, 20, 37, 38 }, 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, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 4, top 7, bottom 11, below 21, parity any, type tetrahedral }, tetrahedral { center 10, above 4, top 12, bottom 13, below 28, 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 }, conformers { { x { { 46783, 10, -4 }, { 40898, 10, -4 }, { 57371, 10, -4 }, { 67619, 10, -4 }, { 46783, 10, -4 }, { 63551, 10, -4 }, { 70983, 10, -4 }, { 77564, 10, -4 }, { 79643, 10, -4 }, { 62619, 10, -4 }, { 5377, 10, -3 }, { 67619, 10, -4 }, { 52619, 10, -4 }, { 5068, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 5965, 10, -3 }, { 66375, 10, -4 }, { 74627, 10, -4 }, { 8373, 10, -3 }, { 77564, 10, -4 }, { 82165, 10, -4 }, { 8554, 10, -3 }, { 68819, 10, -4 }, { 53554, 10, -4 }, { 4763, 10, -3 }, { 72988, 10, -4 }, { 70719, 10, -4 }, { 62249, 10, -4 }, { 38982, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 } }, y { { 21728, 10, -4 }, { -17784, 10, -4 }, { -23136, 10, -4 }, { 502, 10, -3 }, { 5633, 10, -4 }, { -4115, 10, -4 }, { -10807, 10, -4 }, { 3975, 10, -4 }, { -5806, 10, -4 }, { 1368, 10, -3 }, { -6194, 10, -4 }, { 22341, 10, -4 }, { 1368, 10, -3 }, { -15705, 10, -4 }, { 1868, 10, -3 }, { 8681, 10, -4 }, { 23681, 10, -4 }, { 3681, 10, -4 }, { 1868, 10, -3 }, { 8681, 10, -4 }, { 703, 10, -4 }, { -14955, 10, -4 }, { -15822, 10, -4 }, { 4623, 10, -4 }, { 10175, 10, -4 }, { -1147, 10, -3 }, { -3891, 10, -4 }, { 1368, 10, -3 }, { 2, 10, -4 }, { -5331, 10, -4 }, { 19241, 10, -4 }, { 2771, 10, -3 }, { 25441, 10, -4 }, { -23681, 10, -4 }, { 2988, 10, -3 }, { -2519, 10, -4 }, { 2178, 10, -3 }, { 5581, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 5, 5, 6, 10, 15, 15, 16, 17, 18, 19 }, aid2 { 13, 15, 13, 16, 11, 12, 16, 17, 18, 19, 20, 20 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, 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 { 366, 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 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 "2021.05.07" }, value binary '00000371E0733000400000000000000000000000000162C000003000 0000000000005801F000001E04000800000828C1D60432C9B3081208AC0124F24C0083F0A0610A 3848983D3864980860BAE09191946008668000E8C8079848000000000000000001000000000000 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 "2-[1-[1-(1,3-benzothiazol-2-yl)ethyl]pyrrolidin-2-yl]aceti 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 "2-[1-[1-(1,3-benzothiazol-2-yl)ethyl]-2-pyrrolidinyl]aceti c 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 "2-[1-[1-(1,3-benzothiazol-2-yl)ethyl]pyrrolidin-2-yl]aceti c 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 "2-[1-[1-(1,3-benzothiazol-2-yl)ethyl]pyrrolidin-2-yl]aceti c 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 "2-[1-[1-(1,3-benzothiazol-2-yl)ethyl]pyrrolidin-2-yl]ethan 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 "2-[1-[1-(1,3-benzothiazol-2-yl)ethyl]pyrrolidin-2-yl]aceti 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/C15H18N2O2S/c1-10(17-8-4-5-11(17)9-14(18)19)15-16 -12-6-2-3-7-13(12)20-15/h2-3,6-7,10-11H,4-5,8-9H2,1H3,(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 "ZXIHAVLPVPYAIT-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 { 4, 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 "290.10889899" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C15H18N2O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "290.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C1=NC2=CC=CC=C2S1)N3CCCC3CC(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C1=NC2=CC=CC=C2S1)N3CCCC3CC(=O)O" }, { 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 "290.10889899" } }, count { heavy-atom 20, 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 } } }