PC-Compounds ::= { { id { id cid 65069773 }, 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 }, element { s, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 12, 14, 13, 31, 13, 7, 8, 9, 12, 15, 7, 8, 10, 20, 21, 22, 23, 24, 11, 12, 25, 13, 26, 27, 28, 29, 30, 15, 16, 17, 18, 32, 19, 33, 19, 34, 35 }, 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, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 9, above 4, top 11, bottom 12, below 25, 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 }, conformers { { x { { 46783, 10, -4 }, { 9469, 10, -3 }, { 9469, 10, -3 }, { 67619, 10, -4 }, { 46783, 10, -4 }, { 7469, 10, -3 }, { 65031, 10, -4 }, { 77278, 10, -4 }, { 62619, 10, -4 }, { 7969, 10, -3 }, { 67619, 10, -4 }, { 52619, 10, -4 }, { 8969, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 70916, 10, -4 }, { 59042, 10, -4 }, { 63426, 10, -4 }, { 83267, 10, -4 }, { 78883, 10, -4 }, { 68819, 10, -4 }, { 73864, 10, -4 }, { 80767, 10, -4 }, { 72988, 10, -4 }, { 70719, 10, -4 }, { 62249, 10, -4 }, { 10089, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 } }, y { { 22161, 10, -4 }, { -24114, 10, -4 }, { -6794, 10, -4 }, { 5454, 10, -4 }, { 6067, 10, -4 }, { -6794, 10, -4 }, { -4205, 10, -4 }, { 2866, 10, -4 }, { 14114, 10, -4 }, { -15454, 10, -4 }, { 22774, 10, -4 }, { 14114, 10, -4 }, { -15454, 10, -4 }, { 19114, 10, -4 }, { 9114, 10, -4 }, { 24114, 10, -4 }, { 4114, 10, -4 }, { 19114, 10, -4 }, { 9114, 10, -4 }, { -11712, 10, -4 }, { -2601, 10, -4 }, { -10194, 10, -4 }, { 1261, 10, -4 }, { 8854, 10, -4 }, { 14114, 10, -4 }, { -17574, 10, -4 }, { -2156, 10, -3 }, { 19674, 10, -4 }, { 28144, 10, -4 }, { 25874, 10, -4 }, { -24114, 10, -4 }, { 30314, 10, -4 }, { -2086, 10, -4 }, { 22214, 10, -4 }, { 6014, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 5, 5, 9, 14, 14, 15, 16, 17, 18 }, aid2 { 12, 14, 12, 15, 11, 15, 16, 17, 18, 19, 19 } } } } } }, 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 { 346, 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 '00000371E07330004000000000000000000000005801600000003000 0000000000005801F000001E04000800000D28C1D60432C9B3081208AC0124F24C0083F0A0610A 3848983D3864980860B2E09191946008648000E8C8073400000800000000000001000000000000 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]azetidin-3-yl]acetic 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]-3-azetidinyl]acetic 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]azetidin-3-yl]acetic 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]azetidin-3-yl]acetic 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]azetidin-3-yl]ethanoi c 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]azetidin-3-yl]acetic 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/C14H16N2O2S/c1-9(16-7-10(8-16)6-13(17)18)14-15-11 -4-2-3-5-12(11)19-14/h2-5,9-10H,6-8H2,1H3,(H,17,18)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "XWKLTPPSPLNKIF-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 { -1, 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 "276.09324893" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C14H16N2O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "276.36" }, { 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)N3CC(C3)CC(=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)N3CC(C3)CC(=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 "276.09324893" } }, count { heavy-atom 19, 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 } } }