PC-Compounds ::= { { id { id cid 70354919 }, 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 }, element { cl, cl, 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, h, 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, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 13, 14, 14, 14, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26 }, aid2 { 51, 52, 15, 9, 12, 18, 16, 21, 42, 27, 49, 50, 8, 9, 10, 12, 14, 15, 11, 28, 29, 13, 30, 31, 17, 15, 32, 33, 16, 34, 35, 36, 37, 19, 38, 20, 39, 20, 40, 41, 22, 43, 44, 23, 24, 25, 45, 26, 46, 27, 47, 27, 48 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 82403, 10, -4 }, { 82403, 10, -4 }, { 22106, 10, -4 }, { 35755, 10, -4 }, { 39416, 10, -4 }, { 48076, 10, -4 }, { 22665, 10, -4 }, { 30755, 10, -4 }, { 25755, 10, -4 }, { 12511, 10, -4 }, { 5482, 10, -4 }, { 38846, 10, -4 }, { 8701, 10, -4 }, { 30755, 10, -4 }, { 18906, 10, -4 }, { 39416, 10, -4 }, { 49, 10, -1 }, { 42605, 10, -4 }, { 56029, 10, -4 }, { 5281, 10, -3 }, { 48076, 10, -4 }, { 48076, 10, -4 }, { 56736, 10, -4 }, { 39416, 10, -4 }, { 56736, 10, -4 }, { 39416, 10, -4 }, { 48076, 10, -4 }, { 14907, 10, -4 }, { 7287, 10, -4 }, { 169, 10, -3 }, { 0, 10, 0 }, { 2563, 10, -4 }, { 8516, 10, -4 }, { 28635, 10, -4 }, { 2465, 10, -3 }, { 41536, 10, -4 }, { 45521, 10, -4 }, { 50847, 10, -4 }, { 40621, 10, -4 }, { 62088, 10, -4 }, { 56941, 10, -4 }, { 34046, 10, -4 }, { 50196, 10, -4 }, { 54182, 10, -4 }, { 62105, 10, -4 }, { 34046, 10, -4 }, { 62105, 10, -4 }, { 34046, 10, -4 }, { 53445, 10, -4 }, { 42706, 10, -4 }, { 92403, 10, -4 }, { 92403, 10, -4 } }, y { { 63054, 10, -4 }, { 37682, 10, -4 }, { 0, 10, 0 }, { 17322, 10, -4 }, { 5771, 10, -3 }, { 10271, 10, -3 }, { 26832, 10, -4 }, { 3271, 10, -3 }, { 17322, 10, -4 }, { 29155, 10, -4 }, { 21468, 10, -4 }, { 26832, 10, -4 }, { 11561, 10, -4 }, { 4271, 10, -3 }, { 9474, 10, -4 }, { 4771, 10, -3 }, { 29155, 10, -4 }, { 9474, 10, -4 }, { 21468, 10, -4 }, { 11561, 10, -4 }, { 6271, 10, -3 }, { 7271, 10, -3 }, { 7771, 10, -3 }, { 7771, 10, -3 }, { 8771, 10, -3 }, { 8771, 10, -3 }, { 9271, 10, -3 }, { 34873, 10, -4 }, { 32494, 10, -4 }, { 26373, 10, -4 }, { 18571, 10, -4 }, { 10683, 10, -4 }, { 5364, 10, -4 }, { 48536, 10, -4 }, { 41633, 10, -4 }, { 41884, 10, -4 }, { 48787, 10, -4 }, { 35073, 10, -4 }, { 36, 10, -2 }, { 2278, 10, -3 }, { 6938, 10, -4 }, { 6081, 10, -3 }, { 56884, 10, -4 }, { 63787, 10, -4 }, { 7461, 10, -3 }, { 7461, 10, -3 }, { 9081, 10, -3 }, { 9081, 10, -3 }, { 10581, 10, -3 }, { 10581, 10, -3 }, { 63054, 10, -4 }, { 37682, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 4, 7, 7, 8, 12, 17, 18, 19, 22, 22, 23, 24, 25, 26 }, aid2 { 9, 12, 18, 8, 9, 12, 17, 19, 20, 20, 23, 24, 25, 26, 27, 27 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 46, 10, 1 } }, { 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 4 }, { 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 5 }, { 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 '00000371E07B20000600000000000000000000000001600000003C60 8000000000005801F000001E00100000000C0CC19E043CC0B3CC1800A803B47744008280203702 2008D8A1B864D80820F2C095B1842108609000C8C9071889C09E88000000000000001000000000 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 "10-[2-[(4-aminophenyl)methylamino]ethyl]-2,3-dihydro-1H-py rido[1,2-a]indol-4-one;dihydrochloride" }, { 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 "10-[2-[(4-aminophenyl)methylamino]ethyl]-2,3-dihydro-1H-py rido[1,2-a]indol-4-one;dihydrochloride" }, { 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 "10-[2-[(4-aminophenyl)methylamino]ethyl]-2,3-dihydro-1H -pyrido[1,2-a]indol-4-one;dihydrochloride" }, { 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 "10-[2-[(4-aminophenyl)methylamino]ethyl]-2,3-dihydro-1H-py rido[1,2-a]indol-4-one;dihydrochloride" }, { 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 "10-[2-[(4-aminophenyl)methylamino]ethyl]-2,3-dihydro-1H-py rido[1,2-a]indol-4-one;dihydrochloride" }, { 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 "10-[2-[(4-aminobenzyl)amino]ethyl]-2,3-dihydro-1H-pyrid[1, 2-a]indol-4-one;dihydrochloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C21H23N3O.2ClH/c22-16-9-7-15(8-10-16)14-23-12-11- 17-18-4-3-6-20(25)21(18)24-13-2-1-5-19(17)24;;/h1-2,5,7-10,13,23H,3-4,6,11-12, 14,22H2;2*1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "DRPISMINLABLTI-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "405.1374678" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H25Cl2N3O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "406.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CC2=C(C(=O)C1)N3C=CC=CC3=C2CCNCC4=CC=C(C=C4)N.Cl.Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CC2=C(C(=O)C1)N3C=CC=CC3=C2CCNCC4=CC=C(C=C4)N.Cl.Cl" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 595, 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 "405.1374678" } }, count { heavy-atom 27, 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 } } }