PC-Compounds ::= { { id { id cid 67366484 }, 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 }, element { cl, 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, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 9, 10, 13, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 20, 21, 21, 21 }, aid2 { 18, 11, 12, 10, 11, 25, 12, 14, 33, 16, 20, 21, 8, 9, 11, 22, 10, 15, 12, 23, 24, 17, 14, 16, 26, 27, 28, 29, 18, 30, 31, 32, 19, 34, 19, 35, 36, 37, 38, 39, 40, 41 }, order { single, double, 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, double, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 9, bottom 11, below 22, 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 }, conformers { { x { { 2, 10, 0 }, { 71279, 10, -4 }, { 75013, 10, -4 }, { 55443, 10, -4 }, { 71441, 10, -4 }, { 97225, 10, -4 }, { 55443, 10, -4 }, { 45981, 10, -4 }, { 5855, 10, -3 }, { 45981, 10, -4 }, { 61279, 10, -4 }, { 68335, 10, -4 }, { 84333, 10, -4 }, { 81226, 10, -4 }, { 3732, 10, -3 }, { 94118, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 10701, 10, -3 }, { 90546, 10, -4 }, { 51068, 10, -4 }, { 58344, 10, -4 }, { 52411, 10, -4 }, { 57369, 10, -4 }, { 84127, 10, -4 }, { 78195, 10, -4 }, { 81432, 10, -4 }, { 87364, 10, -4 }, { 3732, 10, -3 }, { 94324, 10, -4 }, { 100256, 10, -4 }, { 67301, 10, -4 }, { 3732, 10, -3 }, { 23291, 10, -4 }, { 108288, 10, -4 }, { 113076, 10, -4 }, { 105731, 10, -4 }, { 95161, 10, -4 }, { 86406, 10, -4 }, { 85932, 10, -4 } }, y { { -12879, 10, -4 }, { -22879, 10, -4 }, { -10707, 10, -4 }, { -30926, 10, -4 }, { 6241, 10, -4 }, { 29376, 10, -4 }, { -14831, 10, -4 }, { -17879, 10, -4 }, { -5326, 10, -4 }, { -27879, 10, -4 }, { -22879, 10, -4 }, { -3264, 10, -4 }, { 17809, 10, -4 }, { 8304, 10, -4 }, { -12879, 10, -4 }, { 19871, 10, -4 }, { -32879, 10, -4 }, { -17879, 10, -4 }, { -27879, 10, -4 }, { 31438, 10, -4 }, { 36819, 10, -4 }, { -10438, 10, -4 }, { 871, 10, -4 }, { -4453, 10, -4 }, { -36819, 10, -4 }, { 24005, 10, -4 }, { 18682, 10, -4 }, { 2107, 10, -4 }, { 743, 10, -3 }, { -6679, 10, -4 }, { 13674, 10, -4 }, { 18997, 10, -4 }, { 10856, 10, -4 }, { -39079, 10, -4 }, { -30979, 10, -4 }, { 25372, 10, -4 }, { 32717, 10, -4 }, { 37505, 10, -4 }, { 4096, 10, -3 }, { 41434, 10, -4 }, { 32678, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 8, 8, 10, 15, 17, 18 }, aid2 { 9, 10, 15, 17, 18, 19, 19 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 389, 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 3 }, { 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 2 }, { 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 '00000371E07330000400000000000000000000000001600000003000 00000000000058010000001E02100000000D0AC1982432C083C000008802255250008200002107 00088881086688082032C1D791842008609600C8C8071D89C09E80004020000200000000804000 040000000000000000'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-(5-chloro-2-oxo-indolin-3-yl)-N-[3-(dimethylamino)propyl ]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-(5-chloro-2-oxo-1,3-dihydroindol-3-yl)-N-[3-(dimethylami no)propyl]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-(5-chloro-2-oxo-1,3-dihydroindol-3-yl)-N-[3-(dime thylamino)propyl]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-(5-chloro-2-oxo-1,3-dihydroindol-3-yl)-N-[3-(dimethylami no)propyl]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-(5-chloranyl-2-oxidanylidene-1,3-dihydroindol-3-yl)-N-[3 -(dimethylamino)propyl]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-(5-chloro-2-keto-indolin-3-yl)-N-[3-(dimethylamino)propy l]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/C15H20ClN3O2/c1-19(2)7-3-6-17-14(20)9-12-11-8-10( 16)4-5-13(11)18-15(12)21/h4-5,8,12H,3,6-7,9H2,1-2H3,(H,17,20)(H,18,21)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "UBTXBEKRPPRCQY-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 { 11, 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 "309.1244046" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C15H20ClN3O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "309.79" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN(C)CCCNC(=O)CC1C2=C(C=CC(=C2)Cl)NC1=O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN(C)CCCNC(=O)CC1C2=C(C=CC(=C2)Cl)NC1=O" }, { 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 { 614, 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 "309.1244046" } }, 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 } } }