PC-Compounds ::= { { id { id cid 16306084 }, 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 }, element { o, o, 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, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 31, 32, 32, 32 }, aid2 { 18, 19, 30, 32, 9, 10, 15, 7, 8, 18, 16, 17, 19, 11, 33, 34, 12, 35, 36, 16, 37, 38, 17, 39, 40, 13, 41, 42, 14, 43, 44, 14, 45, 46, 47, 48, 18, 49, 50, 51, 52, 53, 54, 20, 21, 55, 22, 56, 23, 25, 24, 57, 26, 28, 27, 58, 27, 29, 59, 31, 60, 30, 61, 31, 62, 63, 64, 65 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { planar { left 20, ltop 19, lbottom 55, right 21, rtop 56, rbottom 22, parity opposite, type planar } }, 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 }, conformers { { x { { 50132, 10, -4 }, { 93433, 10, -4 }, { 163375, 10, -4 }, { 67452, 10, -4 }, { 41472, 10, -4 }, { 84773, 10, -4 }, { 42219, 10, -4 }, { 33209, 10, -4 }, { 67452, 10, -4 }, { 76112, 10, -4 }, { 34888, 10, -4 }, { 23653, 10, -4 }, { 25, 10, -1 }, { 2, 10, 0 }, { 58792, 10, -4 }, { 76112, 10, -4 }, { 84773, 10, -4 }, { 50132, 10, -4 }, { 93433, 10, -4 }, { 102093, 10, -4 }, { 110754, 10, -4 }, { 119414, 10, -4 }, { 128074, 10, -4 }, { 136734, 10, -4 }, { 119414, 10, -4 }, { 136734, 10, -4 }, { 128074, 10, -4 }, { 145674, 10, -4 }, { 145674, 10, -4 }, { 154734, 10, -4 }, { 154734, 10, -4 }, { 172055, 10, -4 }, { 48143, 10, -4 }, { 45319, 10, -4 }, { 30109, 10, -4 }, { 37754, 10, -4 }, { 61346, 10, -4 }, { 65332, 10, -4 }, { 80098, 10, -4 }, { 72127, 10, -4 }, { 40011, 10, -4 }, { 32623, 10, -4 }, { 17523, 10, -4 }, { 2319, 10, -3 }, { 25463, 10, -4 }, { 19075, 10, -4 }, { 15455, 10, -4 }, { 14877, 10, -4 }, { 62777, 10, -4 }, { 54807, 10, -4 }, { 72127, 10, -4 }, { 80098, 10, -4 }, { 90879, 10, -4 }, { 86893, 10, -4 }, { 102093, 10, -4 }, { 110754, 10, -4 }, { 128074, 10, -4 }, { 114044, 10, -4 }, { 128074, 10, -4 }, { 145602, 10, -4 }, { 145602, 10, -4 }, { 160092, 10, -4 }, { 168976, 10, -4 }, { 177436, 10, -4 }, { 175134, 10, -4 } }, y { { -8387, 10, -4 }, { -23387, 10, -4 }, { 6855, 10, -4 }, { 1613, 10, -4 }, { 6613, 10, -4 }, { -8387, 10, -4 }, { 16585, 10, -4 }, { 98, 10, -3 }, { -8387, 10, -4 }, { 6613, 10, -4 }, { 23387, 10, -4 }, { 3927, 10, -4 }, { 21896, 10, -4 }, { 13236, 10, -4 }, { 6613, 10, -4 }, { -13387, 10, -4 }, { 1613, 10, -4 }, { 1613, 10, -4 }, { -13387, 10, -4 }, { -8387, 10, -4 }, { -13387, 10, -4 }, { -8387, 10, -4 }, { -13387, 10, -4 }, { -8387, 10, -4 }, { 1613, 10, -4 }, { 1613, 10, -4 }, { 6613, 10, -4 }, { -13734, 10, -4 }, { 696, 10, -3 }, { 1821, 10, -4 }, { -8595, 10, -4 }, { 1888, 10, -4 }, { 14758, 10, -4 }, { 21954, 10, -4 }, { -4389, 10, -4 }, { -3237, 10, -4 }, { -731, 10, -3 }, { -14213, 10, -4 }, { 11363, 10, -4 }, { 11363, 10, -4 }, { 2688, 10, -3 }, { 29158, 10, -4 }, { 3003, 10, -4 }, { -2255, 10, -4 }, { 28079, 10, -4 }, { 23724, 10, -4 }, { 17453, 10, -4 }, { 9744, 10, -4 }, { 11363, 10, -4 }, { 11363, 10, -4 }, { -18136, 10, -4 }, { -18136, 10, -4 }, { 536, 10, -4 }, { 7439, 10, -4 }, { -2187, 10, -4 }, { -19587, 10, -4 }, { -19587, 10, -4 }, { 4713, 10, -4 }, { 12813, 10, -4 }, { -19933, 10, -4 }, { 13159, 10, -4 }, { -11716, 10, -4 }, { -3493, 10, -4 }, { -1191, 10, -4 }, { 7269, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 22, 22, 23, 24, 24, 25, 26, 26, 28, 29, 30 }, aid2 { 23, 25, 24, 26, 28, 27, 27, 29, 31, 30, 31 } } } } } }, 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 { 651, 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 4 }, { 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 0 }, { 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 '00000371F07B30000000000000000000000000000000000000003C60 80000580000000C15000001E00000000000C04C198063206C30004008802215210008208002020 000888008E08C80C662284B13A94302024C61188A98790C0F00EE000030000100000C000060000 200000000000000000'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 "(E)-1-[4-[2-(azepan-1-yl)-2-oxo-ethyl]piperazin-1-yl]-3-(6 -methoxy-2-naphthyl)prop-2-en-1-one" }, { 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 "(E)-1-[4-[2-(1-azepanyl)-2-oxoethyl]-1-piperazinyl]-3-(6-m ethoxy-2-naphthalenyl)-2-propen-1-one" }, { 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 "(E)-1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl ]-3-(6-methoxynaphthalen-2-yl)prop-2-en-1-one" }, { 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 "(E)-1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-(6- methoxynaphthalen-2-yl)prop-2-en-1-one" }, { 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 "(E)-1-[4-[2-(azepan-1-yl)-2-oxidanylidene-ethyl]piperazin- 1-yl]-3-(6-methoxynaphthalen-2-yl)prop-2-en-1-one" }, { 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 "(E)-1-[4-[2-(azepan-1-yl)-2-keto-ethyl]piperazino]-3-(6-me thoxy-2-naphthyl)prop-2-en-1-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C26H33N3O3/c1-32-24-10-9-22-18-21(6-8-23(22)19-24 )7-11-25(30)29-16-14-27(15-17-29)20-26(31)28-12-4-2-3-5-13-28/h6-11,18-19H,2-5 ,12-17,20H2,1H3/b11-7+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "YMTPWQVFHBKZGE-YRNVUSSQSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 36, 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 "435.25219192" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C26H33N3O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "435.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC2=C(C=C1)C=C(C=C2)C=CC(=O)N3CCN(CC3)CC(=O)N4CCCCCC4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC2=C(C=C1)C=C(C=C2)/C=C/C(=O)N3CCN(CC3)CC(=O)N4CCCCC C4" }, { 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 { 531, 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 "435.25219192" } }, count { heavy-atom 32, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }