PC-Compounds ::= { { id { id cid 60854 }, 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 }, element { cl, s, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 17, 17, 17, 18, 19, 20, 21, 21, 21, 22, 23, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 20, 6, 22, 24, 8, 9, 12, 10, 11, 14, 14, 19, 24, 45, 10, 29, 30, 11, 31, 32, 33, 34, 35, 36, 13, 37, 38, 15, 39, 40, 16, 18, 20, 22, 25, 18, 19, 21, 41, 23, 23, 24, 42, 43, 26, 44, 27, 46, 28, 47, 28, 48, 49 }, order { 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, single, double, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { 7039, 10, -3 }, { 2, 10, 0 }, { 121669, 10, -4 }, { 6173, 10, -3 }, { 44409, 10, -4 }, { 26671, 10, -4 }, { 105833, 10, -4 }, { 53069, 10, -4 }, { 6173, 10, -3 }, { 44409, 10, -4 }, { 53069, 10, -4 }, { 7039, 10, -3 }, { 7039, 10, -3 }, { 35749, 10, -4 }, { 7905, 10, -3 }, { 34718, 10, -4 }, { 9637, 10, -3 }, { 8771, 10, -3 }, { 9637, 10, -3 }, { 7905, 10, -3 }, { 105833, 10, -4 }, { 24933, 10, -4 }, { 8771, 10, -3 }, { 111669, 10, -4 }, { 41397, 10, -4 }, { 21827, 10, -4 }, { 3829, 10, -3 }, { 28505, 10, -4 }, { 49084, 10, -4 }, { 57054, 10, -4 }, { 67835, 10, -4 }, { 6385, 10, -3 }, { 38303, 10, -4 }, { 42288, 10, -4 }, { 57054, 10, -4 }, { 49084, 10, -4 }, { 76496, 10, -4 }, { 7251, 10, -3 }, { 64284, 10, -4 }, { 68269, 10, -4 }, { 8771, 10, -3 }, { 111207, 10, -4 }, { 103322, 10, -4 }, { 8771, 10, -3 }, { 107759, 10, -4 }, { 47463, 10, -4 }, { 1576, 10, -3 }, { 42431, 10, -4 }, { 26579, 10, -4 } }, y { { -37478, 10, -4 }, { 1584, 10, -3 }, { -27478, 10, -4 }, { -2479, 10, -4 }, { 7521, 10, -4 }, { 847, 10, -3 }, { -35526, 10, -4 }, { -7479, 10, -4 }, { 7521, 10, -4 }, { -2479, 10, -4 }, { 12522, 10, -4 }, { -7479, 10, -4 }, { -17478, 10, -4 }, { 12522, 10, -4 }, { -22478, 10, -4 }, { 22409, 10, -4 }, { -22478, 10, -4 }, { -17478, 10, -4 }, { -32478, 10, -4 }, { -32478, 10, -4 }, { -19431, 10, -4 }, { 24471, 10, -4 }, { -37478, 10, -4 }, { -27478, 10, -4 }, { 29852, 10, -4 }, { 33976, 10, -4 }, { 39357, 10, -4 }, { 41419, 10, -4 }, { -12228, 10, -4 }, { -12228, 10, -4 }, { 6445, 10, -4 }, { 13348, 10, -4 }, { -1402, 10, -4 }, { -8305, 10, -4 }, { 17271, 10, -4 }, { 17271, 10, -4 }, { -8555, 10, -4 }, { -1652, 10, -4 }, { -16402, 10, -4 }, { -23305, 10, -4 }, { -11278, 10, -4 }, { -16339, 10, -4 }, { -13762, 10, -4 }, { -43678, 10, -4 }, { -41419, 10, -4 }, { 28573, 10, -4 }, { 35255, 10, -4 }, { 43972, 10, -4 }, { 47312, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 6, 14, 15, 15, 16, 16, 17, 17, 19, 20, 22, 25, 26, 27 }, aid2 { 6, 22, 14, 16, 18, 20, 22, 25, 18, 19, 23, 23, 26, 27, 28, 28 } } } } } }, 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 { 573, 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 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 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 "2021.10.14" }, value binary '00000371E07BA000440000000000000000000000000162C000003C60 8000000000005801F400001E06104000000C0AC1DA2431F1D3C00000AC02277270008300102107 004998392866988860B2C19F9194200C609402C8C8071C88C08E0C000200020700001800040004 0E0000000000000000'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 "5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chl oro-indolin-2-one" }, { 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 "5-[2-[4-(1,2-benzothiazol-3-yl)-1-piperazinyl]ethyl]-6-chl oro-1,3-dihydroindol-2-one" }, { 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 "5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chl oro-1,3-dihydroindol-2-one" }, { 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 "5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chl oro-1,3-dihydroindol-2-one" }, { 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 "5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chl oranyl-1,3-dihydroindol-2-one" }, { 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 "5-[2-[4-(1,2-benzothiazol-3-yl)piperazino]ethyl]-6-chloro- oxindole" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C21H21ClN4OS/c22-17-13-18-15(12-20(27)23-18)11-14 (17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)28-24-21/h1-4,11,13H,5-10,12H2,( H,23,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "MVWVFYHBGMAFLY-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 { 4, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "412.1124602" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C21H21ClN4OS" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "412.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CN(CCN1CCC2=C(C=C3C(=C2)CC(=O)N3)Cl)C4=NSC5=CC=CC=C54" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CN(CCN1CCC2=C(C=C3C(=C2)CC(=O)N3)Cl)C4=NSC5=CC=CC=C54" }, { 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 { 767, 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 "412.1124602" } }, count { heavy-atom 28, 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 } } }