PC-Compounds ::= { { id { id cid 49851387 }, 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, 67, 68, 69, 70, 71, 72, 73, 74 }, element { o, o, o, 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, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 33, 34, 34, 34 }, aid2 { 18, 22, 32, 33, 8, 18, 50, 18, 19, 51, 25, 26, 27, 28, 29, 33, 12, 13, 14, 12, 15, 16, 35, 13, 15, 17, 36, 14, 16, 17, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 20, 21, 22, 52, 23, 53, 24, 24, 54, 59, 28, 55, 56, 29, 57, 58, 30, 60, 61, 62, 63, 64, 65, 31, 66, 67, 32, 68, 69, 70, 71, 34, 72, 73, 74 }, order { double, single, single, 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, double, single, single, single, double, single, 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 } }, 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, 67, 68, 69, 70, 71, 72, 73, 74 }, conformers { { x { { 5405, 10, -3 }, { 80031, 10, -4 }, { 149313, 10, -4 }, { 3673, 10, -3 }, { 4539, 10, -3 }, { 123332, 10, -4 }, { 140653, 10, -4 }, { 3673, 10, -3 }, { 45092, 10, -4 }, { 29819, 10, -4 }, { 28368, 10, -4 }, { 45092, 10, -4 }, { 29819, 10, -4 }, { 28368, 10, -4 }, { 38876, 10, -4 }, { 3673, 10, -3 }, { 2, 10, 0 }, { 4539, 10, -3 }, { 5405, 10, -3 }, { 62711, 10, -4 }, { 5405, 10, -3 }, { 71371, 10, -4 }, { 62711, 10, -4 }, { 71371, 10, -4 }, { 131993, 10, -4 }, { 123332, 10, -4 }, { 114672, 10, -4 }, { 140653, 10, -4 }, { 131993, 10, -4 }, { 106012, 10, -4 }, { 97352, 10, -4 }, { 88691, 10, -4 }, { 149313, 10, -4 }, { 157973, 10, -4 }, { 51016, 10, -4 }, { 28478, 10, -4 }, { 33444, 10, -4 }, { 51198, 10, -4 }, { 47212, 10, -4 }, { 26383, 10, -4 }, { 23885, 10, -4 }, { 26247, 10, -4 }, { 22262, 10, -4 }, { 35782, 10, -4 }, { 44127, 10, -4 }, { 3303, 10, -3 }, { 4043, 10, -3 }, { 15188, 10, -4 }, { 18068, 10, -4 }, { 31361, 10, -4 }, { 40021, 10, -4 }, { 62711, 10, -4 }, { 48681, 10, -4 }, { 62711, 10, -4 }, { 128007, 10, -4 }, { 135978, 10, -4 }, { 121212, 10, -4 }, { 117227, 10, -4 }, { 7674, 10, -3 }, { 110687, 10, -4 }, { 118657, 10, -4 }, { 142773, 10, -4 }, { 146759, 10, -4 }, { 135978, 10, -4 }, { 128007, 10, -4 }, { 109997, 10, -4 }, { 102027, 10, -4 }, { 93366, 10, -4 }, { 101337, 10, -4 }, { 92677, 10, -4 }, { 84706, 10, -4 }, { 154873, 10, -4 }, { 163343, 10, -4 }, { 161073, 10, -4 } }, y { { -5699, 10, -4 }, { 9301, 10, -4 }, { 39301, 10, -4 }, { -5699, 10, -4 }, { 9301, 10, -4 }, { 14301, 10, -4 }, { 24301, 10, -4 }, { -15699, 10, -4 }, { -30182, 10, -4 }, { -34533, 10, -4 }, { -30182, 10, -4 }, { -20527, 10, -4 }, { -2408, 10, -3 }, { -20527, 10, -4 }, { -39301, 10, -4 }, { -3321, 10, -3 }, { -3501, 10, -3 }, { -699, 10, -4 }, { 14301, 10, -4 }, { 9301, 10, -4 }, { 24301, 10, -4 }, { 14301, 10, -4 }, { 29301, 10, -4 }, { 24301, 10, -4 }, { 9301, 10, -4 }, { 24301, 10, -4 }, { 9301, 10, -4 }, { 14301, 10, -4 }, { 29301, 10, -4 }, { 14301, 10, -4 }, { 9301, 10, -4 }, { 14301, 10, -4 }, { 29301, 10, -4 }, { 24301, 10, -4 }, { -3201, 10, -3 }, { -40586, 10, -4 }, { -26622, 10, -4 }, { -21604, 10, -4 }, { -14701, 10, -4 }, { -1892, 10, -3 }, { -25875, 10, -4 }, { -14701, 10, -4 }, { -21604, 10, -4 }, { -44674, 10, -4 }, { -42597, 10, -4 }, { -38185, 10, -4 }, { -38185, 10, -4 }, { -31101, 10, -4 }, { -40901, 10, -4 }, { -2599, 10, -4 }, { 12401, 10, -4 }, { 3101, 10, -4 }, { 27401, 10, -4 }, { 35501, 10, -4 }, { 4552, 10, -4 }, { 4552, 10, -4 }, { 30127, 10, -4 }, { 23225, 10, -4 }, { 27401, 10, -4 }, { 4552, 10, -4 }, { 4552, 10, -4 }, { 8475, 10, -4 }, { 15378, 10, -4 }, { 34051, 10, -4 }, { 34051, 10, -4 }, { 19051, 10, -4 }, { 19051, 10, -4 }, { 4552, 10, -4 }, { 4552, 10, -4 }, { 19051, 10, -4 }, { 1905, 10, -3 }, { 18932, 10, -4 }, { 21201, 10, -4 }, { 29671, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 19, 19, 20, 21, 22, 23 }, aid2 { 20, 21, 22, 23, 24, 24 } } } } } }, 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 { 679, 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 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 8 }, { 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 '00000371F07BB0000000000000000000000000000000000000003C60 C1830000000000010000001E00100000000D8CE1900633C683C004008800255250008208002122 000888000E6C888C6622C4B19B963828EED61BC8E827B0D0C30E00000002000000000000048400 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 "1-[3-[4-(4-acetylpiperazin-1-yl)butoxy]phenyl]-3-(1-adaman tyl)urea" }, { 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-[3-[4-(4-acetyl-1-piperazinyl)butoxy]phenyl]-3-(1-adaman tyl)urea" }, { 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-[3-[4-(4-acetylpiperazin-1-yl)butoxy]phenyl]-3-(1-adaman tyl)urea" }, { 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-[3-[4-(4-acetylpiperazin-1-yl)butoxy]phenyl]-3-(1-adaman tyl)urea" }, { 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-(1-adamantyl)-3-[3-[4-(4-ethanoylpiperazin-1-yl)butoxy]p henyl]urea" }, { 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-[3-[4-(4-acetylpiperazino)butoxy]phenyl]-3-(1-adamantyl) urea" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C27H40N4O3/c1-20(32)31-10-8-30(9-11-31)7-2-3-12-3 4-25-6-4-5-24(16-25)28-26(33)29-27-17-21-13-22(18-27)15-23(14-21)19-27/h4-6,16 ,21-23H,2-3,7-15,17-19H2,1H3,(H2,28,29,33)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "YYUMPAGOCYJVSZ-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 { 36, 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 "468.31004115" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C27H40N4O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "468.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(=O)N1CCN(CC1)CCCCOC2=CC=CC(=C2)NC(=O)NC34CC5CC(C3)CC(C5 )C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(=O)N1CCN(CC1)CCCCOC2=CC=CC(=C2)NC(=O)NC34CC5CC(C3)CC(C5 )C4" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 739, 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 "468.31004115" } }, count { heavy-atom 34, 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 } } }