PC-Compounds ::= { { id { id cid 60190035 }, 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 }, element { s, o, o, o, o, o, o, n, 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, 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, 1, 1, 4, 4, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 23, 25, 25, 26, 26, 27, 27, 27, 28, 28, 30, 30, 31, 32, 33, 33, 33, 34, 34, 34, 35, 35, 35 }, aid2 { 2, 3, 8, 23, 22, 55, 24, 29, 33, 12, 31, 14, 15, 16, 19, 24, 18, 21, 43, 24, 30, 54, 32, 14, 15, 16, 17, 36, 37, 38, 39, 40, 41, 18, 20, 19, 22, 42, 21, 25, 26, 44, 45, 27, 46, 47, 28, 48, 29, 49, 50, 51, 52, 29, 53, 31, 32, 34, 35, 56, 57, 58, 59, 60, 61, 62, 63, 64 }, order { double, double, 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, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 19, above 9, top 22, bottom 18, 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 }, conformers { { x { { 72626, 10, -4 }, { 82626, 10, -4 }, { 62626, 10, -4 }, { 63966, 10, -4 }, { 89946, 10, -4 }, { 2411, 10, -3 }, { 123094, 10, -4 }, { 72626, 10, -4 }, { 81286, 10, -4 }, { 54503, 10, -4 }, { 98606, 10, -4 }, { 118094, 10, -4 }, { 72626, 10, -4 }, { 65555, 10, -4 }, { 79697, 10, -4 }, { 81286, 10, -4 }, { 63966, 10, -4 }, { 63966, 10, -4 }, { 72626, 10, -4 }, { 54503, 10, -4 }, { 48667, 10, -4 }, { 72626, 10, -4 }, { 72626, 10, -4 }, { 89946, 10, -4 }, { 5043, 10, -3 }, { 38353, 10, -4 }, { 81286, 10, -4 }, { 4014, 10, -3 }, { 3406, 10, -3 }, { 107267, 10, -4 }, { 116402, 10, -4 }, { 108312, 10, -4 }, { 2, 10, 0 }, { 118481, 10, -4 }, { 100881, 10, -4 }, { 61171, 10, -4 }, { 61171, 10, -4 }, { 84081, 10, -4 }, { 84081, 10, -4 }, { 83406, 10, -4 }, { 87392, 10, -4 }, { 77995, 10, -4 }, { 52577, 10, -4 }, { 78732, 10, -4 }, { 74746, 10, -4 }, { 6652, 10, -3 }, { 70505, 10, -4 }, { 54128, 10, -4 }, { 34771, 10, -4 }, { 78186, 10, -4 }, { 86655, 10, -4 }, { 84386, 10, -4 }, { 37635, 10, -4 }, { 98606, 10, -4 }, { 63966, 10, -4 }, { 14348, 10, -4 }, { 17452, 10, -4 }, { 25652, 10, -4 }, { 112417, 10, -4 }, { 11977, 10, -3 }, { 124546, 10, -4 }, { 105029, 10, -4 }, { 96273, 10, -4 }, { 96732, 10, -4 } }, y { { -25171, 10, -4 }, { -25171, 10, -4 }, { -25171, 10, -4 }, { 33971, 10, -4 }, { 28971, 10, -4 }, { -2365, 10, -4 }, { 22335, 10, -4 }, { -15171, 10, -4 }, { 13971, 10, -4 }, { 17018, 10, -4 }, { 13971, 10, -4 }, { 30995, 10, -4 }, { -1029, 10, -4 }, { -81, 10, -2 }, { -81, 10, -2 }, { 3971, 10, -4 }, { 3971, 10, -4 }, { 13971, 10, -4 }, { 18971, 10, -4 }, { 924, 10, -4 }, { 8971, 10, -4 }, { 28971, 10, -4 }, { -35171, 10, -4 }, { 18971, 10, -4 }, { -8596, 10, -4 }, { 8057, 10, -4 }, { -40171, 10, -4 }, { -9749, 10, -4 }, { -1366, 10, -4 }, { 18971, 10, -4 }, { 14904, 10, -4 }, { 28916, 10, -4 }, { -11481, 10, -4 }, { 5122, 10, -4 }, { 35608, 10, -4 }, { -3716, 10, -4 }, { -12484, 10, -4 }, { -12484, 10, -4 }, { -3716, 10, -4 }, { -1855, 10, -4 }, { 5048, 10, -4 }, { 22071, 10, -4 }, { 22912, 10, -4 }, { 27894, 10, -4 }, { 34797, 10, -4 }, { -34094, 10, -4 }, { -40997, 10, -4 }, { -13573, 10, -4 }, { 13117, 10, -4 }, { -4554, 10, -3 }, { -43271, 10, -4 }, { -34802, 10, -4 }, { -1542, 10, -3 }, { 7771, 10, -4 }, { 40171, 10, -4 }, { -8932, 10, -4 }, { -17133, 10, -4 }, { -14029, 10, -4 }, { 3833, 10, -4 }, { -942, 10, -4 }, { 6411, 10, -4 }, { 40215, 10, -4 }, { 39756, 10, -4 }, { 31, 10, -1 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 10, 10, 12, 17, 17, 19, 20, 20, 21, 25, 26, 28, 30, 30 }, aid2 { 12, 31, 18, 21, 32, 18, 20, 22, 21, 25, 26, 28, 29, 29, 31, 32 } } } } } }, 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 { 909, 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 8 }, { 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 3 }, { 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 '00000371E07BB800400000000000000000000000580162C000003C40 0000000000005801FC00001E04144800000E2CE5DE06B3C6F3D99602A903A4725670C288202532 20289921BF7CDA8E76FAC4F1BB9471A86ED69BD8E96790D0F30FA0000002000200004000000400 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)-N-(3,5-dimethylisoxazol-4-yl)-1 '-ethylsulfonyl-1-(hydroxymethyl)-7-methoxy-spiro[3,9-dihydro-1H-pyrido[3,4-b] indole-4,3'-azetidine]-2-carboxamide" }, { 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)-N-(3,5-dimethyl-4-isoxazolyl)-1 '-ethylsulfonyl-1-(hydroxymethyl)-7-methoxy-2-spiro[3,9-dihydro-1H-pyrido[3,4- b]indole-4,3'-azetidine]carboxamide" }, { 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)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-1&apos ;-ethylsulfonyl-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[ 3,4-b]indole-4,3'-azetidine]-2-carboxamide" }, { 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)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-1 '-ethylsulfonyl-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]i ndole-4,3'-azetidine]-2-carboxamide" }, { 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)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-1 '-ethylsulfonyl-1-(hydroxymethyl)-7-methoxy-spiro[3,9-dihydro-1H-pyrido[3,4-b] indole-4,3'-azetidine]-2-carboxamide" }, { 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)-N-(3,5-dimethylisoxazol-4-yl)-1 '-esyl-7-methoxy-1-methylol-spiro[3,9-dihydro-1H-beta-carboline-4,3 '-azetidine]-2-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C23H29N5O6S/c1-5-35(31,32)27-10-23(11-27)12-28(22 (30)25-20-13(2)26-34-14(20)3)18(9-29)21-19(23)16-7-6-15(33-4)8-17(16)24-21/h6- 8,18,24,29H,5,9-12H2,1-4H3,(H,25,30)/t18-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "DXDVJROCPRKFRC-SFHVURJKSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 6, 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 "503.18385484" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H29N5O6S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "503.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCS(=O)(=O)N1CC2(C1)CN(C(C3=C2C4=C(N3)C=C(C=C4)OC)CO)C(=O) NC5=C(ON=C5C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCS(=O)(=O)N1CC2(C1)CN([C@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)C (=O)NC5=C(ON=C5C)C" }, { 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 { 149, 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 "503.18385484" } }, 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 } } }