PC-Compounds ::= { { id { id cid 60853 }, 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 }, element { cl, cl, s, 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, 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, 2, 3, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 19, 19, 19, 20, 21, 22, 23, 23, 23, 24, 25, 26, 26, 28, 28, 29, 29, 30 }, aid2 { 21, 54, 8, 24, 27, 52, 53, 10, 11, 14, 12, 13, 16, 16, 22, 27, 47, 12, 31, 32, 13, 33, 34, 35, 36, 37, 38, 15, 39, 40, 17, 41, 42, 18, 20, 21, 24, 26, 20, 22, 23, 43, 25, 25, 27, 44, 45, 28, 46, 29, 48, 30, 49, 30, 50, 51 }, order { single, single, single, single, double, 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, single, single, single, single, double, single, double, double, single, single, single, single, double, 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, 50, 51, 52, 53, 54 }, conformers { { x { { 846, 10, -2 }, { 0, 10, 0 }, { 34211, 10, -4 }, { 135879, 10, -4 }, { 82925, 10, -4 }, { 7594, 10, -3 }, { 5862, 10, -3 }, { 40882, 10, -4 }, { 120043, 10, -4 }, { 6728, 10, -3 }, { 7594, 10, -3 }, { 5862, 10, -3 }, { 6728, 10, -3 }, { 846, 10, -2 }, { 846, 10, -2 }, { 49959, 10, -4 }, { 93261, 10, -4 }, { 48929, 10, -4 }, { 110581, 10, -4 }, { 101921, 10, -4 }, { 93261, 10, -4 }, { 110581, 10, -4 }, { 120043, 10, -4 }, { 39144, 10, -4 }, { 101921, 10, -4 }, { 55607, 10, -4 }, { 125879, 10, -4 }, { 36037, 10, -4 }, { 52501, 10, -4 }, { 42716, 10, -4 }, { 63295, 10, -4 }, { 71265, 10, -4 }, { 82046, 10, -4 }, { 78061, 10, -4 }, { 52514, 10, -4 }, { 56499, 10, -4 }, { 71265, 10, -4 }, { 63295, 10, -4 }, { 90706, 10, -4 }, { 86721, 10, -4 }, { 78495, 10, -4 }, { 8248, 10, -3 }, { 101921, 10, -4 }, { 125417, 10, -4 }, { 117533, 10, -4 }, { 101921, 10, -4 }, { 121969, 10, -4 }, { 61674, 10, -4 }, { 2997, 10, -3 }, { 56641, 10, -4 }, { 4079, 10, -3 }, { 88294, 10, -4 }, { 77556, 10, -4 }, { 1, 10, 0 } }, y { { 62, 10, -2 }, { 55481, 10, -4 }, { 59519, 10, -4 }, { 162, 10, -2 }, { 110961, 10, -4 }, { 412, 10, -2 }, { 512, 10, -2 }, { 52149, 10, -4 }, { 8153, 10, -4 }, { 362, 10, -2 }, { 512, 10, -2 }, { 412, 10, -2 }, { 562, 10, -2 }, { 362, 10, -2 }, { 262, 10, -2 }, { 562, 10, -2 }, { 212, 10, -2 }, { 66087, 10, -4 }, { 212, 10, -2 }, { 262, 10, -2 }, { 112, 10, -2 }, { 112, 10, -2 }, { 24247, 10, -4 }, { 68149, 10, -4 }, { 62, 10, -2 }, { 7353, 10, -3 }, { 162, 10, -2 }, { 77655, 10, -4 }, { 83035, 10, -4 }, { 85098, 10, -4 }, { 3145, 10, -3 }, { 3145, 10, -3 }, { 50123, 10, -4 }, { 57026, 10, -4 }, { 42277, 10, -4 }, { 35374, 10, -4 }, { 6095, 10, -3 }, { 6095, 10, -3 }, { 35123, 10, -4 }, { 42026, 10, -4 }, { 27277, 10, -4 }, { 20374, 10, -4 }, { 324, 10, -2 }, { 2734, 10, -3 }, { 29916, 10, -4 }, { 0, 10, 0 }, { 2259, 10, -4 }, { 72252, 10, -4 }, { 78933, 10, -4 }, { 8765, 10, -3 }, { 90991, 10, -4 }, { 114061, 10, -4 }, { 114061, 10, -4 }, { 55481, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 8, 16, 17, 17, 18, 18, 19, 19, 21, 22, 24, 26, 28, 29 }, aid2 { 8, 24, 16, 18, 20, 21, 24, 26, 20, 22, 25, 25, 28, 29, 30, 30 } } } } } }, 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 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 3 }, { 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 '00000371E07BB000460000000000000000000000000162C000003C60 8000000000005801F400001E06104800000C0AC1DA2431F1D3C00000AC02277270008300102107 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;hydrate;hydrochloride" }, { 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;hydrate;hydrochloride" }, { 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;hydrate;hydrochloride" }, { 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;hydrate;hydrochloride" }, { 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;hydrate;hydrochloride" }, { 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;hydrate;hydrochloride" }, { 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.ClH.H2O/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);1H;1H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "ZCBZSCBNOOIHFP-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "466.0997026" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C21H24Cl2N4O2S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "467.4" }, { 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.O. Cl" }, { 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.O. Cl" }, { 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 { 777, 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 "466.0997026" } }, count { heavy-atom 30, 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 3, tautomers -1 } } }