PC-Compounds ::= { { id { id cid 60194032 }, 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 { f, o, 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, 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, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 15, 15, 15, 15, 16, 16, 18, 18, 18, 19, 19, 20, 20, 20, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 29, 29, 30, 30, 31, 32, 32, 33, 34, 34, 34 }, aid2 { 31, 17, 22, 57, 28, 34, 9, 10, 20, 11, 13, 17, 14, 21, 24, 9, 10, 11, 12, 35, 36, 37, 38, 39, 40, 14, 16, 14, 22, 41, 17, 18, 19, 42, 21, 23, 19, 43, 44, 45, 46, 25, 47, 48, 26, 49, 50, 27, 51, 52, 53, 54, 29, 30, 28, 55, 28, 56, 31, 58, 32, 59, 33, 33, 60, 61, 62, 63, 64 }, order { single, double, single, single, single, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 6, top 14, bottom 22, below 41, parity clockwise, 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 { { 89946, 10, -4 }, { 89946, 10, -4 }, { 63966, 10, -4 }, { 2411, 10, -3 }, { 72626, 10, -4 }, { 81286, 10, -4 }, { 54503, 10, -4 }, { 72626, 10, -4 }, { 65555, 10, -4 }, { 79697, 10, -4 }, { 81286, 10, -4 }, { 63966, 10, -4 }, { 72626, 10, -4 }, { 63966, 10, -4 }, { 98606, 10, -4 }, { 54503, 10, -4 }, { 89946, 10, -4 }, { 103607, 10, -4 }, { 108607, 10, -4 }, { 72626, 10, -4 }, { 48667, 10, -4 }, { 72626, 10, -4 }, { 5043, 10, -3 }, { 51397, 10, -4 }, { 81286, 10, -4 }, { 38353, 10, -4 }, { 4014, 10, -3 }, { 3406, 10, -3 }, { 81286, 10, -4 }, { 89946, 10, -4 }, { 89946, 10, -4 }, { 98606, 10, -4 }, { 98606, 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 }, { 100211, 10, -4 }, { 98857, 10, -4 }, { 108356, 10, -4 }, { 114433, 10, -4 }, { 109683, 10, -4 }, { 6652, 10, -3 }, { 70505, 10, -4 }, { 78732, 10, -4 }, { 74746, 10, -4 }, { 54128, 10, -4 }, { 5729, 10, -3 }, { 49471, 10, -4 }, { 45504, 10, -4 }, { 34771, 10, -4 }, { 37635, 10, -4 }, { 63966, 10, -4 }, { 75917, 10, -4 }, { 89946, 10, -4 }, { 103976, 10, -4 }, { 103976, 10, -4 }, { 14348, 10, -4 }, { 17452, 10, -4 }, { 25652, 10, -4 } }, y { { -47671, 10, -4 }, { 36471, 10, -4 }, { 41471, 10, -4 }, { 5135, 10, -4 }, { -7671, 10, -4 }, { 21471, 10, -4 }, { 24518, 10, -4 }, { 6471, 10, -4 }, { -6, 10, -2 }, { -6, 10, -2 }, { 11471, 10, -4 }, { 11471, 10, -4 }, { 26471, 10, -4 }, { 21471, 10, -4 }, { 21471, 10, -4 }, { 8424, 10, -4 }, { 26471, 10, -4 }, { 12811, 10, -4 }, { 21471, 10, -4 }, { -17671, 10, -4 }, { 16471, 10, -4 }, { 36471, 10, -4 }, { -1096, 10, -4 }, { 34024, 10, -4 }, { -22671, 10, -4 }, { 15556, 10, -4 }, { -2249, 10, -4 }, { 6134, 10, -4 }, { -32671, 10, -4 }, { -17671, 10, -4 }, { -37671, 10, -4 }, { -22671, 10, -4 }, { -32671, 10, -4 }, { -3981, 10, -4 }, { 3784, 10, -4 }, { -4984, 10, -4 }, { -4984, 10, -4 }, { 3784, 10, -4 }, { 5645, 10, -4 }, { 12548, 10, -4 }, { 29571, 10, -4 }, { 2746, 10, -3 }, { 8826, 10, -4 }, { 8826, 10, -4 }, { 1935, 10, -3 }, { 27577, 10, -4 }, { -16594, 10, -4 }, { -23497, 10, -4 }, { 35394, 10, -4 }, { 42297, 10, -4 }, { -6073, 10, -4 }, { 3595, 10, -3 }, { 39917, 10, -4 }, { 32098, 10, -4 }, { 20617, 10, -4 }, { -792, 10, -3 }, { 47671, 10, -4 }, { -35771, 10, -4 }, { -11471, 10, -4 }, { -19571, 10, -4 }, { -35771, 10, -4 }, { -1432, 10, -4 }, { -9633, 10, -4 }, { -6529, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 12, 12, 13, 16, 16, 21, 23, 25, 25, 26, 27, 29, 30, 31, 32 }, aid2 { 14, 21, 14, 16, 22, 21, 23, 26, 27, 29, 30, 28, 28, 31, 32, 33, 33 } } } } } }, 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 { 772, 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 5 }, { 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 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 '00000371E07B31000000000000000000000018005801600000003C60 8000000000005801F400001F00000800000F2CE19E0E32C6F30C1600A803257254008288202122 2008D8213E6C980E76F2C4F19B94702866C619D8E80790D0F30FA0000002000200004000000400 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 "cyclopropyl-[(1S)-1 '-[(3-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-9-methyl-spiro[1,3-dihy dropyrido[3,4-b]indole-4,3'-azetidine]-2-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 "cyclopropyl-[(1S)-1 '-[(3-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-9-methyl-2-spiro[1,3-di hydropyrido[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 "cyclopropyl-[(1S)-1'-[(3-fluorophenyl)methyl]- 1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,3&a pos;-azetidine]-2-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 "cyclopropyl-[(1S)-1 '-[(3-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihyd ropyrido[3,4-b]indole-4,3'-azetidine]-2-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 "cyclopropyl-[(1S)-1 '-[(3-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-9-methyl-spiro[1,3-dihy dropyrido[3,4-b]indole-4,3'-azetidine]-2-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 "cyclopropyl-[(1S)-1 '-(3-fluorobenzyl)-7-methoxy-9-methyl-1-methylol-spiro[1,3-dihydro-beta-carbol ine-4,3'-azetidine]-2-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/C27H30FN3O3/c1-29-22-11-20(34-2)8-9-21(22)24-25(2 9)23(13-32)31(26(33)18-6-7-18)16-27(24)14-30(15-27)12-17-4-3-5-19(28)10-17/h3- 5,8-11,18,23,32H,6-7,12-16H2,1-2H3/t23-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "WFMRPXWGVXUTEN-HSZRJFAPSA-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 "463.22711999" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C27H30FN3O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "463.5" }, { 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=CC(=CC=C5)F)C(= O)C6CC6)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=CC(=CC=C5)F )C(=O)C6CC6)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 { 579, 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 "463.22711999" } }, count { heavy-atom 34, 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 } } }