PC-Compounds ::= { { id { id cid 51051585 }, 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 }, element { s, o, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26 }, aid2 { 4, 5, 6, 16, 17, 18, 13, 9, 12, 13, 14, 15, 19, 25, 10, 13, 27, 11, 28, 29, 12, 30, 31, 32, 33, 17, 34, 35, 18, 36, 37, 19, 20, 38, 39, 40, 41, 21, 22, 42, 23, 24, 23, 43, 44, 26, 45, 26, 46, 47 }, order { double, double, single, single, single, single, double, 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, single, double, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 9, above 6, top 10, bottom 13, below 27, 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 }, conformers { { x { { 61974, 10, -4 }, { 22079, 10, -4 }, { 42294, 10, -4 }, { 51974, 10, -4 }, { 71974, 10, -4 }, { 61974, 10, -4 }, { 36942, 10, -4 }, { 79574, 10, -4 }, { 53884, 10, -4 }, { 56974, 10, -4 }, { 66974, 10, -4 }, { 70064, 10, -4 }, { 44374, 10, -4 }, { 39021, 10, -4 }, { 27431, 10, -4 }, { 61974, 10, -4 }, { 3159, 10, -3 }, { 2, 10, 0 }, { 70634, 10, -4 }, { 53314, 10, -4 }, { 70634, 10, -4 }, { 53314, 10, -4 }, { 61974, 10, -4 }, { 79574, 10, -4 }, { 88634, 10, -4 }, { 88634, 10, -4 }, { 52914, 10, -4 }, { 5091, 10, -3 }, { 57622, 10, -4 }, { 66326, 10, -4 }, { 73039, 10, -4 }, { 75728, 10, -4 }, { 73164, 10, -4 }, { 42307, 10, -4 }, { 4477, 10, -3 }, { 30342, 10, -4 }, { 22546, 10, -4 }, { 28679, 10, -4 }, { 36475, 10, -4 }, { 16714, 10, -4 }, { 14252, 10, -4 }, { 47945, 10, -4 }, { 47945, 10, -4 }, { 61974, 10, -4 }, { 79502, 10, -4 }, { 93992, 10, -4 }, { 93992, 10, -4 } }, y { { 2803, 10, -4 }, { -30059, 10, -4 }, { -204, 10, -4 }, { 2803, 10, -4 }, { 2803, 10, -4 }, { -7197, 10, -4 }, { -16676, 10, -4 }, { 12456, 10, -4 }, { -13075, 10, -4 }, { -22586, 10, -4 }, { -22586, 10, -4 }, { -13075, 10, -4 }, { -9985, 10, -4 }, { -26458, 10, -4 }, { -13586, 10, -4 }, { 12803, 10, -4 }, { -33149, 10, -4 }, { -20278, 10, -4 }, { 17803, 10, -4 }, { 17803, 10, -4 }, { 27803, 10, -4 }, { 27803, 10, -4 }, { 32803, 10, -4 }, { 33149, 10, -4 }, { 17594, 10, -4 }, { 28011, 10, -4 }, { -6952, 10, -4 }, { -23875, 10, -4 }, { -28752, 10, -4 }, { -28752, 10, -4 }, { -23875, 10, -4 }, { -15597, 10, -4 }, { -7706, 10, -4 }, { -31716, 10, -4 }, { -24135, 10, -4 }, { -8112, 10, -4 }, { -9769, 10, -4 }, { -38624, 10, -4 }, { -36966, 10, -4 }, { -1502, 10, -3 }, { -226, 10, -2 }, { 14703, 10, -4 }, { 30903, 10, -4 }, { 39003, 10, -4 }, { 39349, 10, -4 }, { 14474, 10, -4 }, { 31131, 10, -4 } }, style { annotation { aromatic, aromatic, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 9, 16, 16, 19, 20, 21, 21, 22, 24, 25 }, aid2 { 19, 25, 13, 19, 20, 21, 22, 23, 24, 23, 26, 26 } } } } } }, 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 { 614, 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 0 }, { 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 3 }, { 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 '00000371E07B38004000000000000000000000000001600000003C58 80000000000000B1F000001E04004000000C28E1DE063CC1F3081402A80335775470C280303102 2008D83DB864980A60F2C091B1972008608600D8C8071881800E00000080000201000000010000 040200000000000000'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 "morpholino-[(2S)-1-(8-quinolylsulfonyl)pyrrolidin-2-yl]met hanone" }, { 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 "4-morpholinyl-[(2S)-1-(8-quinolinylsulfonyl)-2-pyrrolidiny l]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 "morpholin-4-yl-[(2S)-1-quinolin-8-ylsulfonylpyrroli din-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 "morpholin-4-yl-[(2S)-1-quinolin-8-ylsulfonylpyrrolidin-2-y l]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 "morpholin-4-yl-[(2S)-1-quinolin-8-ylsulfonylpyrrolidin-2-y l]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 "morpholino-[(2S)-1-(8-quinolylsulfonyl)pyrrolidin-2-yl]met hanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C18H21N3O4S/c22-18(20-10-12-25-13-11-20)15-6-3-9- 21(15)26(23,24)16-7-1-4-14-5-2-8-19-17(14)16/h1-2,4-5,7-8,15H,3,6,9-13H2/t15-/ m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "LWIGOOCYHQMION-HNNXBMFYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 1, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "375.12527733" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H21N3O4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "375.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CC(N(C1)S(=O)(=O)C2=CC=CC3=C2N=CC=C3)C(=O)N4CCOCC4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1C[C@H](N(C1)S(=O)(=O)C2=CC=CC3=C2N=CC=C3)C(=O)N4CCOCC4" }, { 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 { 882, 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 "375.12527733" } }, count { heavy-atom 26, 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 } } }