PC-Compounds ::= { { id { id cid 60622898 }, 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 }, element { s, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 20, 21, 22, 22, 22, 24, 25, 25, 26, 27, 28, 28, 29, 30, 30 }, aid2 { 23, 24, 19, 25, 30, 27, 30, 8, 10, 12, 14, 19, 45, 21, 23, 9, 13, 31, 11, 32, 33, 11, 15, 16, 14, 34, 35, 36, 37, 38, 39, 40, 17, 41, 18, 42, 18, 43, 44, 20, 21, 46, 47, 24, 23, 26, 28, 48, 26, 27, 49, 29, 29, 50, 51, 52, 53 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 9, bottom 13, below 31, 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, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, conformers { { x { { 101547, 10, -4 }, { 79244, 10, -4 }, { 132611, 10, -4 }, { 127664, 10, -4 }, { 46783, 10, -4 }, { 62781, 10, -4 }, { 89541, 10, -4 }, { 52619, 10, -4 }, { 46783, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 49889, 10, -4 }, { 62619, 10, -4 }, { 59674, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 72566, 10, -4 }, { 75673, 10, -4 }, { 85458, 10, -4 }, { 106188, 10, -4 }, { 99484, 10, -4 }, { 92878, 10, -4 }, { 12267, 10, -3 }, { 115966, 10, -4 }, { 119597, 10, -4 }, { 103115, 10, -4 }, { 109819, 10, -4 }, { 135691, 10, -4 }, { 55436, 10, -4 }, { 52156, 10, -4 }, { 44272, 10, -4 }, { 43751, 10, -4 }, { 49684, 10, -4 }, { 62619, 10, -4 }, { 68819, 10, -4 }, { 62619, 10, -4 }, { 65812, 10, -4 }, { 5988, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 5864, 10, -3 }, { 69534, 10, -4 }, { 75467, 10, -4 }, { 92219, 10, -4 }, { 117872, 10, -4 }, { 97052, 10, -4 }, { 107913, 10, -4 }, { 138802, 10, -4 }, { 141352, 10, -4 } }, y { { -6589, 10, -4 }, { 10702, 10, -4 }, { -29126, 10, -4 }, { -44442, 10, -4 }, { 26394, 10, -4 }, { 5322, 10, -4 }, { -17436, 10, -4 }, { 34442, 10, -4 }, { 42489, 10, -4 }, { 29442, 10, -4 }, { 39442, 10, -4 }, { 16889, 10, -4 }, { 34442, 10, -4 }, { 14827, 10, -4 }, { 24442, 10, -4 }, { 44442, 10, -4 }, { 29442, 10, -4 }, { 39442, 10, -4 }, { 3259, 10, -4 }, { -6246, 10, -4 }, { -8308, 10, -4 }, { -23794, 10, -4 }, { -16374, 10, -4 }, { -1604, 10, -4 }, { -29118, 10, -4 }, { -21698, 10, -4 }, { -38633, 10, -4 }, { -3331, 10, -3 }, { -40729, 10, -4 }, { -38578, 10, -4 }, { 28919, 10, -4 }, { 45581, 10, -4 }, { 48158, 10, -4 }, { 16016, 10, -4 }, { 10692, 10, -4 }, { 28242, 10, -4 }, { 34442, 10, -4 }, { 40642, 10, -4 }, { 157, 10, -2 }, { 21024, 10, -4 }, { 18242, 10, -4 }, { 50642, 10, -4 }, { 26342, 10, -4 }, { 42542, 10, -4 }, { 707, 10, -4 }, { -7119, 10, -4 }, { -12442, 10, -4 }, { 4561, 10, -4 }, { -15798, 10, -4 }, { -34609, 10, -4 }, { -46629, 10, -4 }, { -43941, 10, -4 }, { -36048, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 7, 7, 8, 10, 10, 11, 15, 16, 17, 21, 22, 22, 25, 25, 27, 28 }, aid2 { 23, 24, 21, 23, 13, 11, 15, 16, 17, 18, 18, 24, 26, 28, 26, 27, 29, 29 } } } } } }, 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 { 608, 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 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 '00000371E07B3000400000000000000000000000000162C480003060 0000000000005801D000001E04100000000C2CC5DE07B2CF93C81408AC032572540082F8A0612A 380888B53EEC981D66BAE4F59BB4302A64D611EEE807B0D0920E20000100000240004000020000 048000000000000000'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-[2-(1,3-benzodioxol-5-yl)thiazol-4-yl]-N-[2-(2-methylind olin-1-yl)ethyl]acetamide" }, { 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-[2-(1,3-benzodioxol-5-yl)-4-thiazolyl]-N-[2-(2-methyl-2, 3-dihydroindol-1-yl)ethyl]acetamide" }, { 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-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-[2- (2-methyl-2,3-dihydroindol-1-yl)ethyl]acetamide" }, { 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-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-[2-(2-meth yl-2,3-dihydroindol-1-yl)ethyl]acetamide" }, { 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-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-[2-(2-meth yl-2,3-dihydroindol-1-yl)ethyl]ethanamide" }, { 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-[2-(1,3-benzodioxol-5-yl)thiazol-4-yl]-N-[2-(2-methylind olin-1-yl)ethyl]acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C23H23N3O3S/c1-15-10-16-4-2-3-5-19(16)26(15)9-8-2 4-22(27)12-18-13-30-23(25-18)17-6-7-20-21(11-17)29-14-28-20/h2-7,11,13,15H,8-1 0,12,14H2,1H3,(H,24,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "CSPFPCFIRAMIAV-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, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "421.14601278" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H23N3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "421.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1CC2=CC=CC=C2N1CCNC(=O)CC3=CSC(=N3)C4=CC5=C(C=C4)OCO5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1CC2=CC=CC=C2N1CCNC(=O)CC3=CSC(=N3)C4=CC5=C(C=C4)OCO5" }, { 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 { 919, 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 "421.14601278" } }, count { heavy-atom 30, 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 } } }