PC-Compounds ::= { { id { id cid 72678407 }, 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 }, element { s, o, 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, 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, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 16, 17, 17, 18, 18, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 29, 29, 31, 31, 32, 33, 33, 33 }, aid2 { 28, 31, 16, 23, 58, 30, 33, 10, 11, 16, 12, 14, 20, 15, 19, 42, 28, 32, 10, 11, 12, 13, 34, 35, 36, 37, 38, 39, 15, 17, 15, 23, 40, 18, 19, 26, 21, 22, 41, 27, 28, 43, 44, 24, 45, 46, 25, 47, 48, 49, 50, 25, 51, 52, 53, 54, 29, 55, 30, 56, 30, 57, 32, 59, 60, 61, 62, 63 }, order { single, single, double, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 6, top 15, bottom 23, below 40, parity any, 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 }, conformers { { x { { 107742, 10, -4 }, { 63966, 10, -4 }, { 81286, 10, -4 }, { 2411, 10, -3 }, { 72626, 10, -4 }, { 81286, 10, -4 }, { 54503, 10, -4 }, { 99652, 10, -4 }, { 72626, 10, -4 }, { 65555, 10, -4 }, { 79697, 10, -4 }, { 81286, 10, -4 }, { 63966, 10, -4 }, { 72626, 10, -4 }, { 63966, 10, -4 }, { 72626, 10, -4 }, { 54503, 10, -4 }, { 81286, 10, -4 }, { 48667, 10, -4 }, { 89946, 10, -4 }, { 82331, 10, -4 }, { 90422, 10, -4 }, { 72626, 10, -4 }, { 92113, 10, -4 }, { 97113, 10, -4 }, { 5043, 10, -3 }, { 38353, 10, -4 }, { 98606, 10, -4 }, { 4014, 10, -3 }, { 3406, 10, -3 }, { 114433, 10, -4 }, { 109433, 10, -4 }, { 2, 10, 0 }, { 61171, 10, -4 }, { 61171, 10, -4 }, { 84081, 10, -4 }, { 84081, 10, -4 }, { 83406, 10, -4 }, { 87392, 10, -4 }, { 77995, 10, -4 }, { 8161, 10, -3 }, { 52577, 10, -4 }, { 93932, 10, -4 }, { 85961, 10, -4 }, { 76131, 10, -4 }, { 81683, 10, -4 }, { 95437, 10, -4 }, { 87322, 10, -4 }, { 70505, 10, -4 }, { 6652, 10, -3 }, { 90197, 10, -4 }, { 97777, 10, -4 }, { 102129, 10, -4 }, { 101261, 10, -4 }, { 54128, 10, -4 }, { 34771, 10, -4 }, { 37635, 10, -4 }, { 81286, 10, -4 }, { 120599, 10, -4 }, { 111955, 10, -4 }, { 14348, 10, -4 }, { 17452, 10, -4 }, { 25652, 10, -4 } }, y { { 19051, 10, -4 }, { -29159, 10, -4 }, { 34983, 10, -4 }, { -1353, 10, -4 }, { -14159, 10, -4 }, { 14983, 10, -4 }, { 18031, 10, -4 }, { 5038, 10, -4 }, { -17, 10, -4 }, { -7088, 10, -4 }, { -7088, 10, -4 }, { 4983, 10, -4 }, { 4983, 10, -4 }, { 19983, 10, -4 }, { 14983, 10, -4 }, { -24159, 10, -4 }, { 1936, 10, -4 }, { -29159, 10, -4 }, { 9983, 10, -4 }, { 19983, 10, -4 }, { -39104, 10, -4 }, { -25092, 10, -4 }, { 29983, 10, -4 }, { -41183, 10, -4 }, { -32523, 10, -4 }, { -7584, 10, -4 }, { 9069, 10, -4 }, { 14983, 10, -4 }, { -8737, 10, -4 }, { -354, 10, -4 }, { 11619, 10, -4 }, { 2959, 10, -4 }, { -10469, 10, -4 }, { -2704, 10, -4 }, { -11472, 10, -4 }, { -11472, 10, -4 }, { -2704, 10, -4 }, { -843, 10, -4 }, { 606, 10, -3 }, { 23083, 10, -4 }, { -22967, 10, -4 }, { 23924, 10, -4 }, { 24733, 10, -4 }, { 24733, 10, -4 }, { -39104, 10, -4 }, { -4527, 10, -3 }, { -21447, 10, -4 }, { -19722, 10, -4 }, { 35809, 10, -4 }, { 28907, 10, -4 }, { -4708, 10, -3 }, { -43705, 10, -4 }, { -36167, 10, -4 }, { -27916, 10, -4 }, { -1256, 10, -3 }, { 1413, 10, -3 }, { -14408, 10, -4 }, { 41183, 10, -4 }, { 12267, 10, -4 }, { -2705, 10, -4 }, { -792, 10, -3 }, { -16121, 10, -4 }, { -13017, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 7, 7, 8, 8, 13, 13, 14, 17, 17, 19, 26, 27, 29, 31 }, aid2 { 28, 31, 15, 19, 28, 32, 15, 17, 23, 19, 26, 27, 29, 30, 30, 32 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 728, 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 2 }, { 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 5 }, { 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 '00000371E07BB0004000000000000000000000005801E2C400003C40 0000000000005801FC00001E04100800000F2CE5DE06BEC7F3C99608AC033577540082F8A0712A 3848D92D3E6C980E76F2C4F19B94702866D619F8E80798D8F30FA0000002000200004000000400 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 "cyclopentyl-[1-(hydroxymethyl)-7-methoxy-2-(thiazol-2-ylme thyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1'-yl]methanone" }, { 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 "cyclopentyl-[1-(hydroxymethyl)-7-methoxy-2-(2-thiazolylmet hyl)-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]methanone" }, { 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 "cyclopentyl-[1-(hydroxymethyl)-7-methoxy-2-(1,3-thiazol-2- ylmethyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]- 1'-yl]methanone" }, { 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 "cyclopentyl-[1-(hydroxymethyl)-7-methoxy-2-(1,3-thiazol-2- ylmethyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1 '-yl]methanone" }, { 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 "cyclopentyl-[1-(hydroxymethyl)-7-methoxy-2-(1,3-thiazol-2- ylmethyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1 '-yl]methanone" }, { 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 "cyclopentyl-[7-methoxy-1-methylol-2-(thiazol-2-ylmethyl)sp iro[3,9-dihydro-1H-beta-carboline-4,3'-azetidine]-1'-yl]methanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C25H30N4O3S/c1-32-17-6-7-18-19(10-17)27-23-20(12- 30)28(11-21-26-8-9-33-21)13-25(22(18)23)14-29(15-25)24(31)16-4-2-3-5-16/h6-10, 16,20,27,30H,2-5,11-15H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "LBNPDLRAKGBRMV-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 { 24, 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 "466.20386201" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H30N4O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "466.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC2=C(C=C1)C3=C(N2)C(N(CC34CN(C4)C(=O)C5CCCC5)CC6=NC= CS6)CO" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC2=C(C=C1)C3=C(N2)C(N(CC34CN(C4)C(=O)C5CCCC5)CC6=NC= CS6)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 { 11, 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 "466.20386201" } }, count { heavy-atom 33, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }