PC-Compounds ::= { { id { id cid 10117987 }, 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, 59, 60, 61, 62, 63, 64, 65, 66 }, element { o, o, o, n, n, n, n, 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, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 26, 26, 27, 27, 30, 31, 32, 32, 32, 33, 33, 34, 34, 35, 35, 36, 37, 37, 37 }, aid2 { 28, 32, 31, 36, 34, 37, 13, 14, 17, 15, 16, 19, 7, 18, 20, 24, 11, 25, 29, 20, 29, 25, 30, 30, 29, 55, 56, 15, 38, 39, 16, 40, 41, 42, 43, 44, 45, 18, 46, 47, 48, 49, 21, 22, 23, 26, 50, 27, 51, 24, 25, 52, 28, 53, 28, 54, 31, 33, 34, 57, 58, 35, 59, 60, 61, 36, 62, 63, 64, 65, 66 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, double, single, single, single, single, double, 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, 59, 60, 61, 62, 63, 64, 65, 66 }, conformers { { x { { 45783, 10, -4 }, { 125468, 10, -4 }, { 23107, 10, -4 }, { 64423, 10, -4 }, { 5821, 10, -3 }, { 80421, 10, -4 }, { 74585, 10, -4 }, { 107204, 10, -4 }, { 98544, 10, -4 }, { 100636, 10, -4 }, { 114574, 10, -4 }, { 115864, 10, -4 }, { 71102, 10, -4 }, { 54638, 10, -4 }, { 67995, 10, -4 }, { 51531, 10, -4 }, { 6753, 10, -3 }, { 77315, 10, -4 }, { 55103, 10, -4 }, { 89884, 10, -4 }, { 61782, 10, -4 }, { 45318, 10, -4 }, { 89884, 10, -4 }, { 80421, 10, -4 }, { 98544, 10, -4 }, { 58675, 10, -4 }, { 42212, 10, -4 }, { 4889, 10, -3 }, { 107204, 10, -4 }, { 110523, 10, -4 }, { 115523, 10, -4 }, { 35998, 10, -4 }, { 111456, 10, -4 }, { 32892, 10, -4 }, { 118887, 10, -4 }, { 127547, 10, -4 }, { 2, 10, 0 }, { 74927, 10, -4 }, { 76571, 10, -4 }, { 485, 10, -2 }, { 54432, 10, -4 }, { 74133, 10, -4 }, { 68201, 10, -4 }, { 47706, 10, -4 }, { 46062, 10, -4 }, { 61392, 10, -4 }, { 67324, 10, -4 }, { 83453, 10, -4 }, { 7752, 10, -3 }, { 67848, 10, -4 }, { 41178, 10, -4 }, { 78495, 10, -4 }, { 62816, 10, -4 }, { 36145, 10, -4 }, { 115864, 10, -4 }, { 121234, 10, -4 }, { 2986, 10, -3 }, { 35793, 10, -4 }, { 105391, 10, -4 }, { 3903, 10, -3 }, { 33097, 10, -4 }, { 118239, 10, -4 }, { 133211, 10, -4 }, { 25893, 10, -4 }, { 18074, 10, -4 }, { 14107, 10, -4 } }, y { { 54126, 10, -4 }, { -62479, 10, -4 }, { 67756, 10, -4 }, { -2905, 10, -4 }, { 16105, 10, -4 }, { -23978, 10, -4 }, { -32025, 10, -4 }, { -37025, 10, -4 }, { -22025, 10, -4 }, { -51743, 10, -4 }, { -43696, 10, -4 }, { -22025, 10, -4 }, { 4538, 10, -4 }, { -843, 10, -4 }, { 14043, 10, -4 }, { 8662, 10, -4 }, { -1241, 10, -3 }, { -14473, 10, -4 }, { 2561, 10, -3 }, { -27025, 10, -4 }, { 33053, 10, -4 }, { 27673, 10, -4 }, { -37025, 10, -4 }, { -40072, 10, -4 }, { -42025, 10, -4 }, { 42559, 10, -4 }, { 37178, 10, -4 }, { 44621, 10, -4 }, { -27025, 10, -4 }, { -52774, 10, -4 }, { -61434, 10, -4 }, { 56188, 10, -4 }, { -7057, 10, -3 }, { 65693, 10, -4 }, { -77261, 10, -4 }, { -72261, 10, -4 }, { 77261, 10, -4 }, { -341, 10, -4 }, { 7458, 10, -4 }, { -1716, 10, -4 }, { -704, 10, -3 }, { 14916, 10, -4 }, { 2024, 10, -3 }, { 13541, 10, -4 }, { 5742, 10, -4 }, { -13284, 10, -4 }, { -18607, 10, -4 }, { -13599, 10, -4 }, { -8276, 10, -4 }, { 31775, 10, -4 }, { 23058, 10, -4 }, { -45966, 10, -4 }, { 47173, 10, -4 }, { 38456, 10, -4 }, { -15825, 10, -4 }, { -25125, 10, -4 }, { 55315, 10, -4 }, { 49992, 10, -4 }, { -71859, 10, -4 }, { 66567, 10, -4 }, { 7189, 10, -3 }, { -83427, 10, -4 }, { -74783, 10, -4 }, { 79187, 10, -4 }, { 83154, 10, -4 }, { 75335, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 6, 6, 7, 8, 8, 8, 9, 9, 10, 10, 11, 19, 19, 20, 21, 22, 23, 23, 26, 27, 31, 33, 35 }, aid2 { 31, 36, 7, 20, 24, 11, 25, 29, 20, 29, 25, 30, 30, 21, 22, 23, 26, 27, 24, 25, 28, 28, 33, 35, 36 } } } } } }, 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 { 722, 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 10 }, { 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 9 }, { 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 '00000371E07BF000000000000000000000000000000162C480003C58 8000000000005801FE00001E00180000000C0CE19B063FF6DF481440AA02BE77E404928C2B27A2 A01DD821AE6CD88F6EB2C4FDFB97BD28FCC813DAE9A7B851020000400000000000000080000000 000000000000000000'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 "4-(2-furyl)-10-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin- 1-yl]ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-penta en-7-amine" }, { 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 "4-(2-furanyl)-10-[2-[4-[4-(2-methoxyethoxy)phenyl]-1-piper azinyl]ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pen taen-7-amine" }, { 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 "4-(furan-2-yl)-10-[2-[4-[4-(2-methoxyethoxy)phenyl]piperaz in-1-yl]ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9), 2,4,7,11-pentaen-7-amine" }, { 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 "4-(furan-2-yl)-10-[2-[4-[4-(2-methoxyethoxy)phenyl]piperaz in-1-yl]ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pe ntaen-7-amine" }, { 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 "4-(furan-2-yl)-10-[2-[4-[4-(2-methoxyethoxy)phenyl]piperaz in-1-yl]ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pe ntaen-7-amine" }, { 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 "[4-(2-furyl)-10-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin o]ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen- 7-yl]amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C25H29N9O3/c1-35-15-16-36-19-6-4-18(5-7-19)32-11- 8-31(9-12-32)10-13-33-23-20(17-27-33)24-28-22(21-3-2-14-37-21)30-34(24)25(26)2 9-23/h2-7,14,17H,8-13,15-16H2,1H3,(H2,26,29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "DTYWJKSSUANMHD-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 { 19, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "503.23933582" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C25H29N9O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "503.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COCCOC1=CC=C(C=C1)N2CCN(CC2)CCN3C4=C(C=N3)C5=NC(=NN5C(=N4) N)C6=CC=CO6" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COCCOC1=CC=C(C=C1)N2CCN(CC2)CCN3C4=C(C=N3)C5=NC(=NN5C(=N4) N)C6=CC=CO6" }, { 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 { 125, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "503.23933582" } }, count { heavy-atom 37, 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 } } }