PC-Compounds ::= { { id { id cid 51430267 }, 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 }, element { 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, 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, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 13, 13, 13, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 28 }, aid2 { 17, 22, 23, 28, 6, 7, 8, 12, 14, 15, 12, 16, 12, 13, 29, 9, 30, 31, 10, 32, 33, 11, 34, 35, 11, 36, 37, 38, 39, 40, 41, 42, 16, 18, 17, 43, 44, 19, 45, 46, 20, 47, 21, 48, 21, 49, 50, 23, 24, 25, 26, 51, 27, 52, 27, 53, 54, 55, 56, 57 }, order { single, single, single, single, single, single, single, single, 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, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 3, top 13, bottom 12, below 29, parity counterclockwise, type tetrahedral } }, 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 }, conformers { { x { { 49355, 10, -4 }, { 29785, 10, -4 }, { 70656, 10, -4 }, { 4982, 10, -3 }, { 4982, 10, -3 }, { 65656, 10, -4 }, { 65656, 10, -4 }, { 80656, 10, -4 }, { 70656, 10, -4 }, { 85656, 10, -4 }, { 80656, 10, -4 }, { 55656, 10, -4 }, { 70656, 10, -4 }, { 40358, 10, -4 }, { 52927, 10, -4 }, { 40358, 10, -4 }, { 46249, 10, -4 }, { 31698, 10, -4 }, { 31698, 10, -4 }, { 23038, 10, -4 }, { 23038, 10, -4 }, { 42677, 10, -4 }, { 32892, 10, -4 }, { 45783, 10, -4 }, { 26213, 10, -4 }, { 39105, 10, -4 }, { 2932, 10, -3 }, { 2, 10, 0 }, { 71856, 10, -4 }, { 60907, 10, -4 }, { 60907, 10, -4 }, { 86483, 10, -4 }, { 7958, 10, -3 }, { 6483, 10, -3 }, { 71733, 10, -4 }, { 90406, 10, -4 }, { 90406, 10, -4 }, { 7958, 10, -3 }, { 86483, 10, -4 }, { 76026, 10, -4 }, { 73756, 10, -4 }, { 65287, 10, -4 }, { 58396, 10, -4 }, { 56752, 10, -4 }, { 40779, 10, -4 }, { 42423, 10, -4 }, { 31698, 10, -4 }, { 31698, 10, -4 }, { 17668, 10, -4 }, { 17668, 10, -4 }, { 5185, 10, -3 }, { 20146, 10, -4 }, { 41031, 10, -4 }, { 25179, 10, -4 }, { 18721, 10, -4 }, { 13933, 10, -4 }, { 21279, 10, -4 } }, y { { 18045, 10, -4 }, { 13921, 10, -4 }, { -25116, 10, -4 }, { -8408, 10, -4 }, { -24503, 10, -4 }, { -16456, 10, -4 }, { -33776, 10, -4 }, { -25116, 10, -4 }, { -42436, 10, -4 }, { -33776, 10, -4 }, { -42436, 10, -4 }, { -16456, 10, -4 }, { -7795, 10, -4 }, { -11456, 10, -4 }, { 1097, 10, -4 }, { -21456, 10, -4 }, { 854, 10, -3 }, { -6456, 10, -4 }, { -26456, 10, -4 }, { -11456, 10, -4 }, { -21456, 10, -4 }, { 25488, 10, -4 }, { 23426, 10, -4 }, { 34993, 10, -4 }, { 30869, 10, -4 }, { 42436, 10, -4 }, { 40374, 10, -4 }, { 11859, 10, -4 }, { -16456, 10, -4 }, { -29791, 10, -4 }, { -37761, 10, -4 }, { -22995, 10, -4 }, { -1901, 10, -3 }, { -44557, 10, -4 }, { -48542, 10, -4 }, { -37761, 10, -4 }, { -29791, 10, -4 }, { -48542, 10, -4 }, { -44557, 10, -4 }, { -10895, 10, -4 }, { -2426, 10, -4 }, { -4695, 10, -4 }, { -1823, 10, -4 }, { 5976, 10, -4 }, { 1146, 10, -3 }, { 3661, 10, -4 }, { -256, 10, -4 }, { -32656, 10, -4 }, { -8356, 10, -4 }, { -24556, 10, -4 }, { 36272, 10, -4 }, { 2959, 10, -3 }, { 4833, 10, -3 }, { 44989, 10, -4 }, { 17925, 10, -4 }, { 1058, 10, -3 }, { 5792, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 5, 6, 14, 14, 16, 18, 19, 20, 22, 22, 23, 24, 25, 26 }, aid2 { 12, 14, 12, 16, 13, 16, 18, 19, 20, 21, 21, 23, 24, 25, 26, 27, 27 } } } } } }, 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 { 471, 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 7 }, { 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 '00000371E07B30000000000000000000000000000001600000003C60 8000000000005801F400001E0000000000082CE1970633D6B70C1400A0012662640082882D2132 A009D8203EFC988F6EA2C4B99B97382AECC013DAE8279040000000000000000040200000000000 008040000000000000'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 "1-[2-(2-methoxyphenoxy)ethyl]-2-[(1S)-1-(1-piperidyl)ethyl ]benzimidazole" }, { 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 "1-[2-(2-methoxyphenoxy)ethyl]-2-[(1S)-1-(1-piperidinyl)eth yl]benzimidazole" }, { 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 "1-[2-(2-methoxyphenoxy)ethyl]-2-[(1S)-1-piperidin-1 -ylethyl]benzimidazole" }, { 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 "1-[2-(2-methoxyphenoxy)ethyl]-2-[(1S)-1-piperidin-1-ylethy l]benzimidazole" }, { 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 "1-[2-(2-methoxyphenoxy)ethyl]-2-[(1S)-1-piperidin-1-ylethy l]benzimidazole" }, { 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 "1-[2-(2-methoxyphenoxy)ethyl]-2-[(1S)-1-piperidinoethyl]be nzimidazole" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C23H29N3O2/c1-18(25-14-8-3-9-15-25)23-24-19-10-4- 5-11-20(19)26(23)16-17-28-22-13-7-6-12-21(22)27-2/h4-7,10-13,18H,3,8-9,14-17H2 ,1-2H3/t18-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "BTFIAZMZTSOWBV-SFHVURJKSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 41, 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 "379.22597718" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H29N3O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "379.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C1=NC2=CC=CC=C2N1CCOC3=CC=CC=C3OC)N4CCCCC4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C[C@@H](C1=NC2=CC=CC=C2N1CCOC3=CC=CC=C3OC)N4CCCCC4" }, { 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 { 395, 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 "379.22597718" } }, count { heavy-atom 28, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }