PC-Compounds ::= { { id { id cid 60193596 }, 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 }, element { s, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 26, 27, 27, 28, 28, 28, 29, 29, 30, 30, 33, 33, 34, 35, 35, 35 }, aid2 { 32, 33, 23, 68, 31, 35, 9, 13, 15, 17, 18, 26, 14, 22, 28, 32, 34, 9, 10, 11, 12, 36, 37, 14, 19, 17, 38, 39, 18, 40, 41, 14, 23, 42, 16, 43, 44, 20, 21, 45, 46, 47, 48, 49, 22, 27, 24, 50, 51, 25, 52, 53, 29, 54, 55, 25, 56, 57, 58, 59, 32, 60, 61, 30, 62, 63, 64, 65, 31, 66, 31, 67, 34, 69, 70, 71, 72, 73 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 4, top 23, bottom 14, below 42, 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, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73 }, conformers { { x { { 90422, 10, -4 }, { 81286, 10, -4 }, { 2411, 10, -3 }, { 81286, 10, -4 }, { 72626, 10, -4 }, { 54503, 10, -4 }, { 82331, 10, -4 }, { 72626, 10, -4 }, { 81286, 10, -4 }, { 63966, 10, -4 }, { 63966, 10, -4 }, { 81286, 10, -4 }, { 72626, 10, -4 }, { 63966, 10, -4 }, { 89946, 10, -4 }, { 98606, 10, -4 }, { 63966, 10, -4 }, { 81286, 10, -4 }, { 54503, 10, -4 }, { 99652, 10, -4 }, { 107742, 10, -4 }, { 48667, 10, -4 }, { 72626, 10, -4 }, { 109433, 10, -4 }, { 114433, 10, -4 }, { 72626, 10, -4 }, { 5043, 10, -3 }, { 51397, 10, -4 }, { 38353, 10, -4 }, { 4014, 10, -3 }, { 3406, 10, -3 }, { 81286, 10, -4 }, { 97113, 10, -4 }, { 92113, 10, -4 }, { 2, 10, 0 }, { 83406, 10, -4 }, { 87392, 10, -4 }, { 61845, 10, -4 }, { 5786, 10, -3 }, { 87392, 10, -4 }, { 83406, 10, -4 }, { 77995, 10, -4 }, { 93932, 10, -4 }, { 85961, 10, -4 }, { 98931, 10, -4 }, { 5786, 10, -3 }, { 61845, 10, -4 }, { 83406, 10, -4 }, { 87392, 10, -4 }, { 93452, 10, -4 }, { 99004, 10, -4 }, { 112758, 10, -4 }, { 104642, 10, -4 }, { 70505, 10, -4 }, { 6652, 10, -3 }, { 107517, 10, -4 }, { 115097, 10, -4 }, { 119449, 10, -4 }, { 118582, 10, -4 }, { 6652, 10, -3 }, { 70505, 10, -4 }, { 54128, 10, -4 }, { 5729, 10, -3 }, { 49471, 10, -4 }, { 45504, 10, -4 }, { 34771, 10, -4 }, { 37635, 10, -4 }, { 81286, 10, -4 }, { 103279, 10, -4 }, { 94634, 10, -4 }, { 14348, 10, -4 }, { 17452, 10, -4 }, { 25652, 10, -4 } }, y { { -2802, 10, -3 }, { 37912, 10, -4 }, { 1576, 10, -4 }, { 17912, 10, -4 }, { -17088, 10, -4 }, { 2096, 10, -3 }, { -42033, 10, -4 }, { 2912, 10, -4 }, { 7912, 10, -4 }, { 7912, 10, -4 }, { -2088, 10, -4 }, { -2088, 10, -4 }, { 22912, 10, -4 }, { 17912, 10, -4 }, { 22912, 10, -4 }, { 17912, 10, -4 }, { -12088, 10, -4 }, { -12088, 10, -4 }, { 4865, 10, -4 }, { 7967, 10, -4 }, { 2198, 10, -3 }, { 12912, 10, -4 }, { 32912, 10, -4 }, { 5888, 10, -4 }, { 14548, 10, -4 }, { -27088, 10, -4 }, { -4655, 10, -4 }, { 30465, 10, -4 }, { 11998, 10, -4 }, { -5808, 10, -4 }, { 2575, 10, -4 }, { -32088, 10, -4 }, { -35452, 10, -4 }, { -44112, 10, -4 }, { -754, 10, -3 }, { 2086, 10, -4 }, { 8989, 10, -4 }, { 3738, 10, -4 }, { -3164, 10, -4 }, { -3164, 10, -4 }, { 3738, 10, -4 }, { 26012, 10, -4 }, { 27662, 10, -4 }, { 27662, 10, -4 }, { 24104, 10, -4 }, { -11011, 10, -4 }, { -17914, 10, -4 }, { -17914, 10, -4 }, { -11011, 10, -4 }, { 7967, 10, -4 }, { 1801, 10, -4 }, { 25624, 10, -4 }, { 27349, 10, -4 }, { 38738, 10, -4 }, { 31836, 10, -4 }, { -9, 10, -4 }, { 3366, 10, -4 }, { 10904, 10, -4 }, { 19156, 10, -4 }, { -26011, 10, -4 }, { -32914, 10, -4 }, { -9632, 10, -4 }, { 32391, 10, -4 }, { 36358, 10, -4 }, { 28539, 10, -4 }, { 17058, 10, -4 }, { -11479, 10, -4 }, { 44112, 10, -4 }, { -34804, 10, -4 }, { -49776, 10, -4 }, { -4991, 10, -4 }, { -13192, 10, -4 }, { -10088, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 6, 6, 7, 7, 10, 10, 13, 19, 19, 22, 27, 29, 30, 33 }, aid2 { 32, 33, 14, 22, 32, 34, 14, 19, 23, 22, 27, 29, 30, 31, 31, 34 } } } } } }, 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 { 713, 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 6 }, { 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 '00000371F07BB0004000000000000000000000000001E2C400003C58 8000000000005801FC00001E04000800000F2CE5DE06BEC7F30C1608A4033467440082F8A0712A 3848D82C3E6C980E76E2C4B19B94702866C019F8E80790D0F30FA0000002000200004000000400 040000000000000000'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 "[(1R)-2-(cyclopentylmethyl)-7-methoxy-9-methyl-1 '-(thiazol-2-ylmethyl)spiro[1,3-dihydropyrido[3,4-b]indole-4,4 '-piperidine]-1-yl]methanol" }, { 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 "[(1R)-2-(cyclopentylmethyl)-7-methoxy-9-methyl-1 '-(2-thiazolylmethyl)-1-spiro[1,3-dihydropyrido[3,4-b]indole-4,4 '-piperidine]yl]methanol" }, { 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 "[(1R)-2-(cyclopentylmethyl)-7-methoxy-9-methyl-1&ap os;-(1,3-thiazol-2-ylmethyl)spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-pip eridine]-1-yl]methanol" }, { 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 "[(1R)-2-(cyclopentylmethyl)-7-methoxy-9-methyl-1 '-(1,3-thiazol-2-ylmethyl)spiro[1,3-dihydropyrido[3,4-b]indole-4,4 '-piperidine]-1-yl]methanol" }, { 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 "[(1R)-2-(cyclopentylmethyl)-7-methoxy-9-methyl-1 '-(1,3-thiazol-2-ylmethyl)spiro[1,3-dihydropyrido[3,4-b]indole-4,4 '-piperidine]-1-yl]methanol" }, { 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 "[(1R)-2-(cyclopentylmethyl)-7-methoxy-9-methyl-1 '-(thiazol-2-ylmethyl)spiro[1,3-dihydro-beta-carboline-4,4 '-piperidine]-1-yl]methanol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C28H38N4O2S/c1-30-23-15-21(34-2)7-8-22(23)26-27(3 0)24(18-33)32(16-20-5-3-4-6-20)19-28(26)9-12-31(13-10-28)17-25-29-11-14-35-25/ h7-8,11,14-15,20,24,33H,3-6,9-10,12-13,16-19H2,1-2H3/t24-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "KSEGILOBEBAIRZ-DEOSSOPVSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 39, 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 "494.27154764" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C28H38N4O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "494.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1C2=C(C=CC(=C2)OC)C3=C1C(N(CC34CCN(CC4)CC5=NC=CS5)CC6CCC C6)CO" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](N(CC34CCN(CC4)CC5=NC=CS5)C C6CCCC6)CO" }, { 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 { 82, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "494.27154764" } }, count { heavy-atom 35, 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 } } }