PC-Compounds ::= { { id { id cid 68091385 }, 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 }, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 23, 30, 24, 31, 6, 9, 10, 13, 15, 16, 11, 12, 19, 7, 32, 33, 8, 34, 35, 13, 14, 11, 36, 37, 12, 38, 39, 40, 41, 42, 43, 17, 15, 18, 20, 21, 22, 44, 45, 46, 47, 23, 48, 25, 26, 24, 49, 50, 51, 52, 53, 54, 55, 24, 27, 56, 28, 57, 29, 58, 29, 59, 60, 61, 62, 63, 64, 65, 66 }, order { 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, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, 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 }, conformers { { x { { 2, 10, 0 }, { 2, 10, 0 }, { 71441, 10, -4 }, { 55443, 10, -4 }, { 77654, 10, -4 }, { 68335, 10, -4 }, { 5855, 10, -3 }, { 55443, 10, -4 }, { 81226, 10, -4 }, { 64763, 10, -4 }, { 84333, 10, -4 }, { 6787, 10, -3 }, { 61279, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 5855, 10, -3 }, { 71279, 10, -4 }, { 3732, 10, -3 }, { 80761, 10, -4 }, { 3732, 10, -3 }, { 68335, 10, -4 }, { 51871, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 90546, 10, -4 }, { 74083, 10, -4 }, { 93653, 10, -4 }, { 77189, 10, -4 }, { 86974, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 6854, 10, -3 }, { 74473, 10, -4 }, { 58344, 10, -4 }, { 52411, 10, -4 }, { 81432, 10, -4 }, { 87364, 10, -4 }, { 59294, 10, -4 }, { 60937, 10, -4 }, { 89802, 10, -4 }, { 88158, 10, -4 }, { 67664, 10, -4 }, { 61731, 10, -4 }, { 6269, 10, -3 }, { 71279, 10, -4 }, { 77479, 10, -4 }, { 71279, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 67056, 10, -4 }, { 74401, 10, -4 }, { 69613, 10, -4 }, { 47256, 10, -4 }, { 4773, 10, -3 }, { 56486, 10, -4 }, { 94687, 10, -4 }, { 68016, 10, -4 }, { 9972, 10, -3 }, { 73049, 10, -4 }, { 889, 10, -2 }, { 262, 10, -2 }, { 2, 10, 0 }, { 138, 10, -2 }, { 138, 10, -2 }, { 2, 10, 0 }, { 262, 10, -2 } }, y { { -15825, 10, -4 }, { -35825, 10, -4 }, { 3295, 10, -4 }, { -33872, 10, -4 }, { 22305, 10, -4 }, { -621, 10, -3 }, { -8273, 10, -4 }, { -17778, 10, -4 }, { 5357, 10, -4 }, { 10738, 10, -4 }, { 14862, 10, -4 }, { 20243, 10, -4 }, { -25825, 10, -4 }, { -20825, 10, -4 }, { -30825, 10, -4 }, { -43378, 10, -4 }, { -25825, 10, -4 }, { -15825, 10, -4 }, { 3181, 10, -3 }, { -35825, 10, -4 }, { -4544, 10, -3 }, { -50821, 10, -4 }, { -20825, 10, -4 }, { -30825, 10, -4 }, { 33872, 10, -4 }, { 39253, 10, -4 }, { 43378, 10, -4 }, { 48758, 10, -4 }, { 50821, 10, -4 }, { -5825, 10, -4 }, { -45825, 10, -4 }, { -12407, 10, -4 }, { -7084, 10, -4 }, { -2076, 10, -4 }, { -7399, 10, -4 }, { -84, 10, -3 }, { 4483, 10, -4 }, { 13658, 10, -4 }, { 5859, 10, -4 }, { 11942, 10, -4 }, { 19741, 10, -4 }, { 26439, 10, -4 }, { 21116, 10, -4 }, { -38763, 10, -4 }, { -32025, 10, -4 }, { -25825, 10, -4 }, { -19625, 10, -4 }, { -9625, 10, -4 }, { -42025, 10, -4 }, { -51507, 10, -4 }, { -46718, 10, -4 }, { -39373, 10, -4 }, { -4668, 10, -3 }, { -55435, 10, -4 }, { -54961, 10, -4 }, { 29258, 10, -4 }, { 37975, 10, -4 }, { 44656, 10, -4 }, { 53373, 10, -4 }, { 56714, 10, -4 }, { -5825, 10, -4 }, { 375, 10, -4 }, { -5825, 10, -4 }, { -45825, 10, -4 }, { -52025, 10, -4 }, { -45825, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 8, 8, 14, 14, 15, 18, 19, 19, 20, 23, 25, 26, 27, 28 }, aid2 { 13, 15, 13, 14, 15, 18, 20, 23, 25, 26, 24, 24, 27, 28, 29, 29 } } } } } }, 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 { 545, 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 0 }, { 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 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 "2021.10.14" }, value binary '00000371F07B30000000000000000000000000000001600000003C60 8000000000005801F400001E00000000000C2CC19E0632C6F30C1400A003246244008288202122 2008D8203EEC980D66E2C4B19B94302A66C019CAE807B0D0F30EA0400102000240004080020400 048000000000000000'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-isopropyl-5,6-dimethoxy-2-methyl-3-[2-(4-phenylpiperazin -1-yl)ethyl]indole" }, { 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 "5,6-dimethoxy-2-methyl-3-[2-(4-phenyl-1-piperazinyl)ethyl] -1-propan-2-ylindole" }, { 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 "5,6-dimethoxy-2-methyl-3-[2-(4-phenylpiperazin-1-yl)ethyl] -1-propan-2-ylindole" }, { 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 "5,6-dimethoxy-2-methyl-3-[2-(4-phenylpiperazin-1-yl)ethyl] -1-propan-2-ylindole" }, { 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 "5,6-dimethoxy-2-methyl-3-[2-(4-phenylpiperazin-1-yl)ethyl] -1-propan-2-yl-indole" }, { 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-isopropyl-5,6-dimethoxy-2-methyl-3-[2-(4-phenylpiperazin o)ethyl]indole" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C26H35N3O2/c1-19(2)29-20(3)22(23-17-25(30-4)26(31 -5)18-24(23)29)11-12-27-13-15-28(16-14-27)21-9-7-6-8-10-21/h6-10,17-19H,11-16H 2,1-5H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "CTPLVPWIDWYWKV-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 { 49, 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 "421.27292737" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C26H35N3O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "421.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C(C2=CC(=C(C=C2N1C(C)C)OC)OC)CCN3CCN(CC3)C4=CC=CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C(C2=CC(=C(C=C2N1C(C)C)OC)OC)CCN3CCN(CC3)C4=CC=CC=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 { 299, 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 "421.27292737" } }, count { heavy-atom 31, 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 } } }