PC-Compounds ::= { { id { id cid 62309684 }, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 14, 16, 15, 36, 15, 7, 8, 11, 9, 10, 12, 14, 17, 9, 22, 23, 10, 24, 25, 26, 27, 28, 29, 13, 15, 30, 14, 31, 32, 33, 34, 35, 17, 18, 19, 20, 37, 21, 38, 21, 39, 40 }, order { single, single, 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, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 11, above 4, top 13, bottom 15, below 30, 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 }, { 97619, 10, -4 }, { 97619, 10, -4 }, { 77619, 10, -4 }, { 67619, 10, -4 }, { 46783, 10, -4 }, { 82619, 10, -4 }, { 67619, 10, -4 }, { 77619, 10, -4 }, { 62619, 10, -4 }, { 82619, 10, -4 }, { 62619, 10, -4 }, { 77619, 10, -4 }, { 52619, 10, -4 }, { 92619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 87368, 10, -4 }, { 87368, 10, -4 }, { 61793, 10, -4 }, { 68695, 10, -4 }, { 83445, 10, -4 }, { 76542, 10, -4 }, { 57869, 10, -4 }, { 57869, 10, -4 }, { 76419, 10, -4 }, { 68445, 10, -4 }, { 61542, 10, -4 }, { 72249, 10, -4 }, { 74519, 10, -4 }, { 82988, 10, -4 }, { 103819, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 } }, y { { 24698, 10, -4 }, { -26651, 10, -4 }, { -933, 10, -3 }, { -933, 10, -3 }, { 799, 10, -3 }, { 8603, 10, -4 }, { -67, 10, -3 }, { -933, 10, -3 }, { 799, 10, -3 }, { -67, 10, -3 }, { -1799, 10, -3 }, { 16651, 10, -4 }, { -26651, 10, -4 }, { 16651, 10, -4 }, { -1799, 10, -3 }, { 21651, 10, -4 }, { 11651, 10, -4 }, { 26651, 10, -4 }, { 6651, 10, -4 }, { 21651, 10, -4 }, { 11651, 10, -4 }, { -4655, 10, -4 }, { 3315, 10, -4 }, { -11451, 10, -4 }, { -15436, 10, -4 }, { 10111, 10, -4 }, { 14096, 10, -4 }, { 3315, 10, -4 }, { -4655, 10, -4 }, { -1799, 10, -3 }, { 18771, 10, -4 }, { 22756, 10, -4 }, { -23551, 10, -4 }, { -3202, 10, -3 }, { -29751, 10, -4 }, { -26651, 10, -4 }, { 32851, 10, -4 }, { 451, 10, -4 }, { 24751, 10, -4 }, { 8551, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 6, 6, 11, 16, 16, 17, 18, 19, 20 }, aid2 { 14, 16, 14, 17, 13, 17, 18, 19, 20, 21, 21 } } } } } }, 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 { 374, 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 6 }, { 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 '00000371E07330004000000000000000000000000001600000003C40 0000000000005801F000001E04000800000828C1D60432C9B3081208AC0124F24C0083F0A0610A 3848983DB864980A60A2E091B1946008608000F8C8071000000000000000000001000000000000 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-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]propanoic 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-[4-(1,3-benzothiazol-2-ylmethyl)-1-piperazinyl]propanoic 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-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]propanoic 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-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]propanoic 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-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]propanoic 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-[4-(1,3-benzothiazol-2-ylmethyl)piperazino]propionic 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/C15H19N3O2S/c1-11(15(19)20)18-8-6-17(7-9-18)10-14 -16-12-4-2-3-5-13(12)21-14/h2-5,11H,6-10H2,1H3,(H,19,20)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "BVGNLNHVVUCPDU-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, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "305.11979803" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C15H19N3O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "305.4" }, { 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(=O)O)N1CCN(CC1)CC2=NC3=CC=CC=C3S2" }, { 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(=O)O)N1CCN(CC1)CC2=NC3=CC=CC=C3S2" }, { 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 { 849, 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 "305.11979803" } }, count { heavy-atom 21, 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 } } }