PC-Compounds ::= { { id { id cid 6603603 }, 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, 55, 56, 57, 58 }, element { cl, o, o, n, 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, 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, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 20, 21, 22, 23, 24, 24, 25, 26, 27, 27, 28, 28, 28, 29, 29, 30, 30, 31, 32, 32, 32 }, aid2 { 58, 14, 22, 25, 9, 10, 13, 11, 12, 14, 17, 21, 48, 21, 26, 23, 26, 11, 33, 34, 12, 35, 36, 37, 38, 39, 40, 15, 16, 20, 18, 41, 19, 42, 18, 19, 43, 44, 45, 46, 47, 22, 23, 24, 25, 27, 29, 28, 30, 49, 32, 50, 51, 31, 52, 31, 53, 54, 55, 56, 57 }, order { single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, 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, 53, 54, 55, 56, 57, 58 }, conformers { { x { { 59877, 10, -4 }, { 127632, 10, -4 }, { 31333, 10, -4 }, { 91584, 10, -4 }, { 111098, 10, -4 }, { 52557, 10, -4 }, { 56607, 10, -4 }, { 43183, 10, -4 }, { 94564, 10, -4 }, { 98361, 10, -4 }, { 104321, 10, -4 }, { 108118, 10, -4 }, { 81828, 10, -4 }, { 120855, 10, -4 }, { 78848, 10, -4 }, { 75051, 10, -4 }, { 62314, 10, -4 }, { 69091, 10, -4 }, { 65294, 10, -4 }, { 123835, 10, -4 }, { 49577, 10, -4 }, { 39423, 10, -4 }, { 36333, 10, -4 }, { 26333, 10, -4 }, { 23243, 10, -4 }, { 53388, 10, -4 }, { 19483, 10, -4 }, { 6005, 10, -3 }, { 13089, 10, -4 }, { 9278, 10, -4 }, { 606, 10, -3 }, { 56924, 10, -4 }, { 94276, 10, -4 }, { 88415, 10, -4 }, { 93142, 10, -4 }, { 10075, 10, -3 }, { 109541, 10, -4 }, { 101932, 10, -4 }, { 108406, 10, -4 }, { 114267, 10, -4 }, { 83049, 10, -4 }, { 76898, 10, -4 }, { 67243, 10, -4 }, { 61092, 10, -4 }, { 129753, 10, -4 }, { 125682, 10, -4 }, { 117916, 10, -4 }, { 48356, 10, -4 }, { 21467, 10, -4 }, { 65514, 10, -4 }, { 63886, 10, -4 }, { 11241, 10, -4 }, { 5148, 10, -4 }, { 0, 10, 0 }, { 51035, 10, -4 }, { 54985, 10, -4 }, { 62813, 10, -4 }, { 69877, 10, -4 } }, y { { 0, 10, 0 }, { 83272, 10, -4 }, { 69291, 10, -4 }, { 8405, 10, -3 }, { 88434, 10, -4 }, { 75281, 10, -4 }, { 58049, 10, -4 }, { 46055, 10, -4 }, { 93595, 10, -4 }, { 76696, 10, -4 }, { 95787, 10, -4 }, { 78888, 10, -4 }, { 81858, 10, -4 }, { 90626, 10, -4 }, { 72312, 10, -4 }, { 89211, 10, -4 }, { 77473, 10, -4 }, { 7012, 10, -3 }, { 87019, 10, -4 }, { 100172, 10, -4 }, { 65736, 10, -4 }, { 63413, 10, -4 }, { 53903, 10, -4 }, { 53903, 10, -4 }, { 63413, 10, -4 }, { 48142, 10, -4 }, { 46055, 10, -4 }, { 40685, 10, -4 }, { 65736, 10, -4 }, { 48142, 10, -4 }, { 58049, 10, -4 }, { 31186, 10, -4 }, { 99789, 10, -4 }, { 94387, 10, -4 }, { 7335, 10, -3 }, { 70975, 10, -4 }, { 99133, 10, -4 }, { 101509, 10, -4 }, { 72695, 10, -4 }, { 78096, 10, -4 }, { 67753, 10, -4 }, { 95129, 10, -4 }, { 64201, 10, -4 }, { 91578, 10, -4 }, { 98324, 10, -4 }, { 10609, 10, -3 }, { 102019, 10, -4 }, { 7984, 10, -3 }, { 40181, 10, -4 }, { 37753, 10, -4 }, { 45556, 10, -4 }, { 71654, 10, -4 }, { 43519, 10, -4 }, { 59361, 10, -4 }, { 33125, 10, -4 }, { 25297, 10, -4 }, { 29248, 10, -4 }, { 0, 10, 0 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 7, 7, 8, 8, 13, 13, 15, 16, 17, 17, 21, 22, 23, 24, 24, 25, 27, 29, 30 }, aid2 { 22, 25, 21, 26, 23, 26, 15, 16, 18, 19, 18, 19, 22, 23, 24, 25, 27, 29, 30, 31, 31 } } } } } }, 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 { 617, 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 2 }, { 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 '00000371E07BB0000400000000000000000000000001200000003C78 8100000000005801FE00001E00100000000C0CC19F0433F6F7C81440A803A77274048288292762 A0099821BF6CD88E6EFAC4FDFB973DA8EED61BD8E9E798D9A28E00008000000800000001000000 100000000000000000'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 "1-[4-[4-[(2-ethylbenzofuro[3,2-d]pyrimidin-4-yl)amino]phen yl]piperazin-1-yl]ethanone;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 "1-[4-[4-[(2-ethyl-4-benzofuro[3,2-d]pyrimidinyl)amino]phen yl]-1-piperazinyl]ethanone;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 "1-[4-[4-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino] phenyl]piperazin-1-yl]ethanone;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 "1-[4-[4-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino] phenyl]piperazin-1-yl]ethanone;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 "1-[4-[4-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino] phenyl]piperazin-1-yl]ethanone;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 "1-[4-[4-[(2-ethylbenzofuro[3,2-d]pyrimidin-4-yl)amino]phen yl]piperazino]ethanone;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/C24H25N5O2.ClH/c1-3-21-26-22-19-6-4-5-7-20(19)31- 23(22)24(27-21)25-17-8-10-18(11-9-17)29-14-12-28(13-15-29)16(2)30;/h4-11H,3,12 -15H2,1-2H3,(H,25,26,27);1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "QAKDTHNABCJCEC-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 "451.1775028" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C24H26ClN5O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "451.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCC1=NC2=C(C(=N1)NC3=CC=C(C=C3)N4CCN(CC4)C(=O)C)OC5=CC=CC= C52.Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCC1=NC2=C(C(=N1)NC3=CC=C(C=C3)N4CCN(CC4)C(=O)C)OC5=CC=CC= C52.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 { 745, 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 "451.1775028" } }, count { heavy-atom 32, 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 2, tautomers -1 } } }