PC-Compounds ::= { { id { id cid 649023 }, 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 }, element { s, o, o, o, n, n, n, n, c, c, c, c, c, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 16, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31 }, aid2 { 14, 18, 15, 23, 28, 24, 28, 9, 10, 13, 11, 12, 14, 15, 16, 42, 14, 17, 11, 32, 33, 12, 34, 35, 36, 37, 38, 39, 15, 40, 41, 19, 43, 44, 18, 20, 45, 21, 22, 26, 27, 23, 46, 25, 47, 24, 25, 48, 29, 49, 30, 50, 51, 52, 31, 53, 31, 54, 55 }, order { single, single, double, 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, double, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single } }, 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 }, conformers { { x { { 64617, 10, -4 }, { 108964, 10, -4 }, { 161727, 10, -4 }, { 161727, 10, -4 }, { 91643, 10, -4 }, { 74323, 10, -4 }, { 117624, 10, -4 }, { 56527, 10, -4 }, { 91643, 10, -4 }, { 82983, 10, -4 }, { 82983, 10, -4 }, { 74323, 10, -4 }, { 100303, 10, -4 }, { 65662, 10, -4 }, { 108964, 10, -4 }, { 126284, 10, -4 }, { 49836, 10, -4 }, { 54836, 10, -4 }, { 134944, 10, -4 }, { 3989, 10, -3 }, { 143605, 10, -4 }, { 134944, 10, -4 }, { 152265, 10, -4 }, { 152265, 10, -4 }, { 143605, 10, -4 }, { 35823, 10, -4 }, { 34013, 10, -4 }, { 167563, 10, -4 }, { 25878, 10, -4 }, { 24067, 10, -4 }, { 2, 10, 0 }, { 97749, 10, -4 }, { 93764, 10, -4 }, { 78998, 10, -4 }, { 86968, 10, -4 }, { 86968, 10, -4 }, { 78998, 10, -4 }, { 68217, 10, -4 }, { 72202, 10, -4 }, { 96318, 10, -4 }, { 104289, 10, -4 }, { 117624, 10, -4 }, { 130269, 10, -4 }, { 122299, 10, -4 }, { 52314, 10, -4 }, { 143605, 10, -4 }, { 129575, 10, -4 }, { 143605, 10, -4 }, { 39467, 10, -4 }, { 36534, 10, -4 }, { 172172, 10, -4 }, { 172172, 10, -4 }, { 23356, 10, -4 }, { 20423, 10, -4 }, { 13834, 10, -4 } }, y { { 21433, 10, -4 }, { 6488, 10, -4 }, { -5465, 10, -4 }, { -21559, 10, -4 }, { -3512, 10, -4 }, { 6488, 10, -4 }, { -8512, 10, -4 }, { 742, 10, -3 }, { 6488, 10, -4 }, { -8512, 10, -4 }, { 11488, 10, -4 }, { -3512, 10, -4 }, { -8512, 10, -4 }, { 11488, 10, -4 }, { -3512, 10, -4 }, { -3512, 10, -4 }, { 14852, 10, -4 }, { 23512, 10, -4 }, { -8512, 10, -4 }, { 13807, 10, -4 }, { -3512, 10, -4 }, { -18512, 10, -4 }, { -8512, 10, -4 }, { -18512, 10, -4 }, { -23512, 10, -4 }, { 4671, 10, -4 }, { 21897, 10, -4 }, { -13512, 10, -4 }, { 3626, 10, -4 }, { 20852, 10, -4 }, { 11716, 10, -4 }, { 5411, 10, -4 }, { 12314, 10, -4 }, { -13262, 10, -4 }, { -13262, 10, -4 }, { 16237, 10, -4 }, { 16237, 10, -4 }, { -2436, 10, -4 }, { -9338, 10, -4 }, { -13262, 10, -4 }, { -13262, 10, -4 }, { -14712, 10, -4 }, { 1237, 10, -4 }, { 1237, 10, -4 }, { 29176, 10, -4 }, { 2688, 10, -4 }, { -21612, 10, -4 }, { -29712, 10, -4 }, { -345, 10, -4 }, { 27561, 10, -4 }, { -17659, 10, -4 }, { -9365, 10, -4 }, { -2038, 10, -4 }, { 25867, 10, -4 }, { 11068, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 8, 8, 17, 19, 19, 20, 20, 21, 22, 23, 24, 26, 27, 29, 30 }, aid2 { 14, 18, 14, 17, 18, 21, 22, 26, 27, 23, 25, 24, 25, 29, 30, 31, 31 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 597, 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 "2021.10.14" }, value ival 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, value binary '00000371E07BB0004000000000000000000000000001624000003C60 8000000000004801D000001E04100000000C0CC5DE07B19F93C81408AC032572740082F8A9612A 380988B4BEAC989D66A2A4B93BB4302A6CD6138EA827B0D0920E20000100000040004000020000 008000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(4-phenylthiazol-2-yl) piperazin-1-yl]acetamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(4-phenyl-2-thiazolyl) -1-piperazinyl]acetamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(4-phenyl-1,3-t hiazol-2-yl)piperazin-1-yl]acetamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(4-phenyl-1,3-thiazol- 2-yl)piperazin-1-yl]acetamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(4-phenyl-1,3-thiazol- 2-yl)piperazin-1-yl]ethanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[4-(4-phenylthiazol-2-yl)piperazino]-N-piperonyl-acetami de" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C23H24N4O3S/c28-22(24-13-17-6-7-20-21(12-17)30-16 -29-20)14-26-8-10-27(11-9-26)23-25-19(15-31-23)18-4-2-1-3-5-18/h1-7,12,15H,8-1 1,13-14,16H2,(H,24,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "WQNRABNOJWBXPJ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 35, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "436.15691181" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C23H24N4O3S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "436.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CN(CCN1CC(=O)NCC2=CC3=C(C=C2)OCO3)C4=NC(=CS4)C5=CC=CC=C5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CN(CCN1CC(=O)NCC2=CC3=C(C=C2)OCO3)C4=NC(=CS4)C5=CC=CC=C5" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 952, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "436.15691181" } }, count { heavy-atom 31, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }