PC-Compounds ::= { { id { id cid 60193752 }, 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 { 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, 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, 12, 12, 13, 13, 13, 13, 14, 14, 14, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 27, 27, 29, 29, 30, 31, 31, 31 }, aid2 { 26, 29, 22, 56, 28, 31, 9, 14, 16, 10, 11, 20, 15, 21, 24, 26, 30, 9, 10, 11, 12, 32, 33, 34, 35, 36, 37, 15, 19, 16, 17, 18, 38, 15, 22, 39, 40, 41, 18, 42, 43, 44, 45, 21, 23, 26, 46, 47, 25, 48, 49, 27, 50, 51, 52, 53, 28, 54, 28, 55, 30, 57, 58, 59, 60, 61 }, order { 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, double, 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, double, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 4, top 22, bottom 15, below 39, 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 }, 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 }, { 65555, 10, -4 }, { 79697, 10, -4 }, { 63966, 10, -4 }, { 98606, 10, -4 }, { 72626, 10, -4 }, { 63966, 10, -4 }, { 89946, 10, -4 }, { 103607, 10, -4 }, { 108607, 10, -4 }, { 54503, 10, -4 }, { 72626, 10, -4 }, { 48667, 10, -4 }, { 72626, 10, -4 }, { 5043, 10, -3 }, { 51397, 10, -4 }, { 38353, 10, -4 }, { 81286, 10, -4 }, { 4014, 10, -3 }, { 3406, 10, -3 }, { 97113, 10, -4 }, { 92113, 10, -4 }, { 2, 10, 0 }, { 83406, 10, -4 }, { 87392, 10, -4 }, { 61171, 10, -4 }, { 61171, 10, -4 }, { 84081, 10, -4 }, { 84081, 10, -4 }, { 100211, 10, -4 }, { 77995, 10, -4 }, { 93932, 10, -4 }, { 85961, 10, -4 }, { 98857, 10, -4 }, { 108356, 10, -4 }, { 114433, 10, -4 }, { 109683, 10, -4 }, { 6652, 10, -3 }, { 70505, 10, -4 }, { 70505, 10, -4 }, { 6652, 10, -3 }, { 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 { { -25092, 10, -4 }, { 34983, 10, -4 }, { -1353, 10, -4 }, { 14983, 10, -4 }, { -14159, 10, -4 }, { 18031, 10, -4 }, { -39104, 10, -4 }, { -17, 10, -4 }, { 4983, 10, -4 }, { -7088, 10, -4 }, { -7088, 10, -4 }, { 4983, 10, -4 }, { 14983, 10, -4 }, { 19983, 10, -4 }, { 14983, 10, -4 }, { 19983, 10, -4 }, { 6323, 10, -4 }, { 14983, 10, -4 }, { 1936, 10, -4 }, { -24159, 10, -4 }, { 9983, 10, -4 }, { 29983, 10, -4 }, { -7584, 10, -4 }, { 27536, 10, -4 }, { 9069, 10, -4 }, { -29159, 10, -4 }, { -8737, 10, -4 }, { -354, 10, -4 }, { -32523, 10, -4 }, { -41183, 10, -4 }, { -10469, 10, -4 }, { -843, 10, -4 }, { 606, 10, -3 }, { -2704, 10, -4 }, { -11472, 10, -4 }, { -11472, 10, -4 }, { -2704, 10, -4 }, { 20972, 10, -4 }, { 23083, 10, -4 }, { 24733, 10, -4 }, { 24733, 10, -4 }, { 2338, 10, -4 }, { 2338, 10, -4 }, { 12863, 10, -4 }, { 21089, 10, -4 }, { -23082, 10, -4 }, { -29985, 10, -4 }, { 35809, 10, -4 }, { 28907, 10, -4 }, { -1256, 10, -3 }, { 29462, 10, -4 }, { 33429, 10, -4 }, { 2561, 10, -3 }, { 1413, 10, -3 }, { -14408, 10, -4 }, { 41183, 10, -4 }, { -31875, 10, -4 }, { -46847, 10, -4 }, { -792, 10, -3 }, { -16121, 10, -4 }, { -13017, 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, 12, 12, 14, 19, 19, 21, 23, 25, 27, 29 }, aid2 { 26, 29, 15, 21, 26, 30, 15, 19, 22, 21, 23, 25, 27, 28, 28, 30 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, 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 { 658, 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 '00000371E07BB000400000000000000000001800580162C000003C40 0000000000005801FC00001E04000800000F2CE5DE06BEC7F30C1608A4033467440082F8A0712A 3848D82C3E6C980E76E2C4F19B94702866C019F8E80790D0F30FA0000002000200004000000400 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-(cyclopropylmethyl)-7-methoxy-9-methyl-1 '-(thiazol-2-ylmethyl)spiro[1,3-dihydropyrido[3,4-b]indole-4,3 '-azetidine]-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-(cyclopropylmethyl)-7-methoxy-9-methyl-1 '-(2-thiazolylmethyl)-1-spiro[1,3-dihydropyrido[3,4-b]indole-4,3 '-azetidine]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-(cyclopropylmethyl)-7-methoxy-9-methyl-1&ap os;-(1,3-thiazol-2-ylmethyl)spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-aze tidine]-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-(cyclopropylmethyl)-7-methoxy-9-methyl-1 '-(1,3-thiazol-2-ylmethyl)spiro[1,3-dihydropyrido[3,4-b]indole-4,3 '-azetidine]-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-(cyclopropylmethyl)-7-methoxy-9-methyl-1 '-(1,3-thiazol-2-ylmethyl)spiro[1,3-dihydropyrido[3,4-b]indole-4,3 '-azetidine]-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-(cyclopropylmethyl)-7-methoxy-9-methyl-1 '-(thiazol-2-ylmethyl)spiro[1,3-dihydro-beta-carboline-4,3 '-azetidine]-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/C24H30N4O2S/c1-26-19-9-17(30-2)5-6-18(19)22-23(26 )20(12-29)28(10-16-3-4-16)15-24(22)13-27(14-24)11-21-25-7-8-31-21/h5-9,16,20,2 9H,3-4,10-15H2,1-2H3/t20-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "JWVPIQDYDZPEJA-FQEVSTJZSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 21, 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 "438.20894739" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H30N4O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "438.6" }, { 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(CC34CN(C4)CC5=NC=CS5)CC6CC6)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(CC34CN(C4)CC5=NC=CS5)CC6 CC6)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 "438.20894739" } }, count { heavy-atom 31, 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 } } }