PC-Compounds ::= { { id { id cid 68130562 }, 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 }, 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, 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, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 26, 26, 26, 27, 27, 27 }, aid2 { 24, 26, 25, 27, 8, 9, 10, 17, 18, 46, 6, 7, 11, 28, 8, 29, 30, 9, 31, 32, 33, 34, 35, 36, 12, 37, 38, 14, 15, 13, 39, 40, 16, 17, 19, 41, 20, 42, 18, 21, 43, 23, 22, 44, 22, 45, 24, 47, 48, 25, 49, 25, 50, 51, 52, 53, 54, 55 }, 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, double, single, single, double, single, single, double, single, double, double, single, single, single, 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 }, conformers { { x { { 2, 10, 0 }, { 2, 10, 0 }, { 71441, 10, -4 }, { 55443, 10, -4 }, { 77654, 10, -4 }, { 84333, 10, -4 }, { 6787, 10, -3 }, { 81226, 10, -4 }, { 64763, 10, -4 }, { 68335, 10, -4 }, { 80761, 10, -4 }, { 5855, 10, -3 }, { 55443, 10, -4 }, { 90546, 10, -4 }, { 74083, 10, -4 }, { 45981, 10, -4 }, { 61279, 10, -4 }, { 45981, 10, -4 }, { 93653, 10, -4 }, { 77189, 10, -4 }, { 3732, 10, -3 }, { 86974, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 73514, 10, -4 }, { 89802, 10, -4 }, { 88158, 10, -4 }, { 67664, 10, -4 }, { 61731, 10, -4 }, { 81432, 10, -4 }, { 87364, 10, -4 }, { 59294, 10, -4 }, { 60937, 10, -4 }, { 6854, 10, -3 }, { 74473, 10, -4 }, { 58344, 10, -4 }, { 52411, 10, -4 }, { 94687, 10, -4 }, { 68016, 10, -4 }, { 67479, 10, -4 }, { 9972, 10, -3 }, { 73049, 10, -4 }, { 57369, 10, -4 }, { 3732, 10, -3 }, { 889, 10, -2 }, { 3732, 10, -3 }, { 262, 10, -2 }, { 2, 10, 0 }, { 138, 10, -2 }, { 138, 10, -2 }, { 2, 10, 0 }, { 262, 10, -2 } }, y { { -18323, 10, -4 }, { -38323, 10, -4 }, { 797, 10, -4 }, { -3637, 10, -3 }, { 19807, 10, -4 }, { 12364, 10, -4 }, { 17745, 10, -4 }, { 2859, 10, -4 }, { 824, 10, -3 }, { -8708, 10, -4 }, { 29313, 10, -4 }, { -1077, 10, -3 }, { -20276, 10, -4 }, { 31375, 10, -4 }, { 36756, 10, -4 }, { -23323, 10, -4 }, { -28323, 10, -4 }, { -33323, 10, -4 }, { 4088, 10, -3 }, { 46261, 10, -4 }, { -18323, 10, -4 }, { 48323, 10, -4 }, { -38323, 10, -4 }, { -23323, 10, -4 }, { -33323, 10, -4 }, { -8323, 10, -4 }, { -48323, 10, -4 }, { 24422, 10, -4 }, { 9444, 10, -4 }, { 17243, 10, -4 }, { 23942, 10, -4 }, { 18619, 10, -4 }, { -3337, 10, -4 }, { 1986, 10, -4 }, { 1116, 10, -3 }, { 3361, 10, -4 }, { -14905, 10, -4 }, { -9582, 10, -4 }, { -4574, 10, -4 }, { -9897, 10, -4 }, { 2676, 10, -3 }, { 35477, 10, -4 }, { -28323, 10, -4 }, { 42158, 10, -4 }, { 50875, 10, -4 }, { -42264, 10, -4 }, { -12123, 10, -4 }, { 54216, 10, -4 }, { -44523, 10, -4 }, { -8323, 10, -4 }, { -2123, 10, -4 }, { -8323, 10, -4 }, { -48323, 10, -4 }, { -54523, 10, -4 }, { -48323, 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, 13, 13, 14, 15, 16, 16, 18, 19, 20, 21, 23, 24 }, aid2 { 17, 18, 14, 15, 16, 17, 19, 20, 18, 21, 23, 22, 22, 24, 25, 25 } } } } } }, 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 { 446, 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 6 }, { 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 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-[2-(4-phenyl-1-piperidyl)ethyl]-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-[2-(4-phenyl-1-piperidinyl)ethyl]-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-[2-(4-phenylpiperidin-1-yl)ethyl]-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-[2-(4-phenylpiperidin-1-yl)ethyl]-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-[2-(4-phenylpiperidin-1-yl)ethyl]-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-[2-(4-phenylpiperidino)ethyl]-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/C23H28N2O2/c1-26-22-14-20-19(16-24-21(20)15-23(22 )27-2)10-13-25-11-8-18(9-12-25)17-6-4-3-5-7-17/h3-7,14-16,18,24H,8-13H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "PACJPLHIFVVKDG-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 { 45, 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 "364.215078140" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H28N2O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "364.5" }, { 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)CCN3CCC(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)CCN3CCC(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 "364.215078140" } }, count { heavy-atom 27, 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 } } }