PC-Compounds ::= { { id { id cid 70545282 }, 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 }, element { o, o, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 24, 24, 25, 25, 26, 28, 28, 28, 29, 29, 29 }, aid2 { 26, 28, 27, 29, 8, 9, 10, 21, 22, 53, 6, 7, 11, 30, 8, 31, 32, 9, 33, 34, 35, 36, 37, 38, 12, 39, 40, 15, 16, 13, 41, 42, 14, 43, 44, 17, 45, 46, 19, 47, 20, 48, 18, 21, 22, 24, 23, 49, 23, 50, 51, 25, 52, 26, 54, 27, 55, 27, 56, 57, 58, 59, 60, 61 }, order { 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, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, double, single, single, single, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { 2, 10, 0 }, { 2, 10, 0 }, { 84333, 10, -4 }, { 55443, 10, -4 }, { 90546, 10, -4 }, { 97225, 10, -4 }, { 80761, 10, -4 }, { 94118, 10, -4 }, { 77654, 10, -4 }, { 81226, 10, -4 }, { 93653, 10, -4 }, { 71441, 10, -4 }, { 68335, 10, -4 }, { 5855, 10, -3 }, { 103438, 10, -4 }, { 86974, 10, -4 }, { 55443, 10, -4 }, { 45981, 10, -4 }, { 106545, 10, -4 }, { 90081, 10, -4 }, { 61279, 10, -4 }, { 45981, 10, -4 }, { 99866, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 96613, 10, -4 }, { 102694, 10, -4 }, { 10105, 10, -3 }, { 80556, 10, -4 }, { 74623, 10, -4 }, { 94324, 10, -4 }, { 100256, 10, -4 }, { 72185, 10, -4 }, { 73829, 10, -4 }, { 81432, 10, -4 }, { 87364, 10, -4 }, { 71236, 10, -4 }, { 65303, 10, -4 }, { 6854, 10, -3 }, { 74473, 10, -4 }, { 58344, 10, -4 }, { 52411, 10, -4 }, { 107578, 10, -4 }, { 80908, 10, -4 }, { 112611, 10, -4 }, { 8594, 10, -3 }, { 67479, 10, -4 }, { 101792, 10, -4 }, { 57369, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 262, 10, -2 }, { 2, 10, 0 }, { 138, 10, -2 }, { 138, 10, -2 }, { 2, 10, 0 }, { 262, 10, -2 } }, y { { -24107, 10, -4 }, { -44107, 10, -4 }, { 6581, 10, -4 }, { -42154, 10, -4 }, { 25591, 10, -4 }, { 18148, 10, -4 }, { 23529, 10, -4 }, { 8643, 10, -4 }, { 14024, 10, -4 }, { -2925, 10, -4 }, { 35096, 10, -4 }, { -4987, 10, -4 }, { -14492, 10, -4 }, { -16554, 10, -4 }, { 37158, 10, -4 }, { 42539, 10, -4 }, { -26059, 10, -4 }, { -29107, 10, -4 }, { 46664, 10, -4 }, { 52044, 10, -4 }, { -34107, 10, -4 }, { -39107, 10, -4 }, { 54107, 10, -4 }, { -24107, 10, -4 }, { -44107, 10, -4 }, { -29107, 10, -4 }, { -39107, 10, -4 }, { -14107, 10, -4 }, { -54107, 10, -4 }, { 2687, 10, -3 }, { 15228, 10, -4 }, { 23027, 10, -4 }, { 29726, 10, -4 }, { 24402, 10, -4 }, { 2446, 10, -4 }, { 7769, 10, -4 }, { 16944, 10, -4 }, { 9145, 10, -4 }, { -9121, 10, -4 }, { -3798, 10, -4 }, { 121, 10, -3 }, { -4113, 10, -4 }, { -20688, 10, -4 }, { -15365, 10, -4 }, { -10358, 10, -4 }, { -15681, 10, -4 }, { 32544, 10, -4 }, { 41261, 10, -4 }, { 47942, 10, -4 }, { 56659, 10, -4 }, { -34107, 10, -4 }, { 6, 10, 0 }, { -48047, 10, -4 }, { -17907, 10, -4 }, { -50307, 10, -4 }, { -14107, 10, -4 }, { -7907, 10, -4 }, { -14107, 10, -4 }, { -54107, 10, -4 }, { -60307, 10, -4 }, { -54107, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 11, 11, 15, 16, 17, 17, 18, 18, 19, 20, 22, 24, 25, 26 }, aid2 { 21, 22, 15, 16, 19, 20, 18, 21, 22, 24, 23, 23, 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 { 473, 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 3 }, { 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 1 }, { 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 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 "2021.05.07" }, value binary '00000371F07B30000000000000000000000000000001600000003C60 8000000000005801F400001E00100000000D0CC19E063EC6F3C99400A003346744008288203122 2008D9A03EEC980D26E2C4B19B84302A66D019CAE807B0D0F30EA0400102000240004080020400 048000000000000000'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 "5,6-dimethoxy-3-[4-(4-phenyl-1-piperidyl)butyl]-1H-indole" }, { 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 "5,6-dimethoxy-3-[4-(4-phenyl-1-piperidinyl)butyl]-1H-indole" }, { 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 "5,6-dimethoxy-3-[4-(4-phenylpiperidin-1-yl)butyl]-1H-indole" }, { 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 "5,6-dimethoxy-3-[4-(4-phenylpiperidin-1-yl)butyl]-1H-indole" }, { 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 "5,6-dimethoxy-3-[4-(4-phenylpiperidin-1-yl)butyl]-1H-indole" }, { 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 "5,6-dimethoxy-3-[4-(4-phenylpiperidino)butyl]-1H-indole" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C25H32N2O2/c1-28-24-16-22-21(18-26-23(22)17-25(24 )29-2)10-6-7-13-27-14-11-20(12-15-27)19-8-4-3-5-9-19/h3-5,8-9,16-18,20,26H,6-7 ,10-15H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "OSBNLIGEPPIVCA-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 52, 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 "392.246378268" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H32N2O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "392.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=C2C(=C1)C(=CN2)CCCCN3CCC(CC3)C4=CC=CC=C4)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=C2C(=C1)C(=CN2)CCCCN3CCC(CC3)C4=CC=CC=C4)OC" }, { 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 { 375, 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 "392.246378268" } }, count { heavy-atom 29, 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 } } }