PC-Compounds ::= { { id { id cid 60552884 }, 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 }, element { s, 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, 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, 2, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 13, 14, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 27, 27, 28, 29, 29, 30 }, aid2 { 3, 4, 6, 9, 26, 18, 13, 34, 11, 18, 43, 25, 30, 12, 15, 11, 12, 17, 31, 32, 33, 20, 35, 36, 16, 18, 37, 38, 19, 39, 21, 40, 41, 19, 42, 44, 22, 23, 24, 25, 26, 45, 27, 46, 29, 47, 48, 28, 28, 49, 50, 30, 51, 52 }, order { double, double, single, single, single, double, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, double, single, double, single, single, double, single, single, single, single, single, single } }, 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 }, conformers { { x { { 63301, 10, -4 }, { 89282, 10, -4 }, { 73301, 10, -4 }, { 53301, 10, -4 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 2866, 10, -3 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 49272, 10, -4 }, { 57932, 10, -4 }, { 74082, 10, -4 }, { 78067, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 77331, 10, -4 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 63301, 10, -4 }, { 5135, 10, -3 }, { 77331, 10, -4 }, { 85991, 10, -4 }, { 57932, 10, -4 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 57932, 10, -4 }, { 71962, 10, -4 }, { 14631, 10, -4 }, { 2866, 10, -3 } }, y { { 225, 10, -2 }, { 675, 10, -2 }, { 225, 10, -2 }, { 225, 10, -2 }, { -175, 10, -2 }, { 325, 10, -2 }, { -175, 10, -2 }, { -625, 10, -2 }, { 125, 10, -2 }, { -25, 10, -2 }, { -75, 10, -2 }, { 75, 10, -2 }, { 375, 10, -2 }, { -325, 10, -2 }, { 75, 10, -2 }, { -375, 10, -2 }, { -75, 10, -2 }, { -225, 10, -2 }, { -25, 10, -2 }, { 475, 10, -2 }, { -475, 10, -2 }, { 525, 10, -2 }, { 525, 10, -2 }, { -525, 10, -2 }, { -525, 10, -2 }, { 625, 10, -2 }, { 625, 10, -2 }, { 675, 10, -2 }, { -625, 10, -2 }, { -675, 10, -2 }, { -1674, 10, -4 }, { -8577, 10, -4 }, { 106, 10, -2 }, { 356, 10, -2 }, { 31674, 10, -4 }, { 38577, 10, -4 }, { -38326, 10, -4 }, { -31423, 10, -4 }, { 106, 10, -2 }, { -31674, 10, -4 }, { -38577, 10, -4 }, { -137, 10, -2 }, { -206, 10, -2 }, { -56, 10, -2 }, { 494, 10, -2 }, { 494, 10, -2 }, { -494, 10, -2 }, { -494, 10, -2 }, { 656, 10, -2 }, { 737, 10, -2 }, { -656, 10, -2 }, { -737, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 9, 9, 10, 10, 15, 17, 20, 20, 21, 21, 22, 23, 24, 26, 27, 29 }, aid2 { 25, 30, 12, 15, 12, 17, 19, 19, 22, 23, 24, 25, 26, 27, 29, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 64, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 9 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07B31004000000000000000000000000000000000003C60 8000000000000001D000001F04104000000C00C1DA0C3C8192C81002A80231775470C280303102 2008D8B93864980820F2C09191842008609600C8C8071889008E00000080000000000000010000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[[3-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]-3-(3 -pyridyl)propanamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[[3-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]-3-(3 -pyridinyl)propanamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[[3-[(3-fluorophenyl)methylsulfamoyl]phenyl]methy l]-3-pyridin-3-ylpropanamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[[3-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]-3-py ridin-3-ylpropanamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[[3-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]-3-py ridin-3-yl-propanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[3-[(3-fluorobenzyl)sulfamoyl]benzyl]-3-(3-pyridyl)propi onamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C22H22FN3O3S/c23-20-7-1-4-18(12-20)16-26-30(28,29 )21-8-2-5-19(13-21)15-25-22(27)10-9-17-6-3-11-24-14-17/h1-8,11-14,26H,9-10,15- 16H2,(H,25,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "MRIXIITYYUATQH-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, 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 "427.13659091" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C22H22FN3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "427.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC(=CC(=C1)F)CNS(=O)(=O)C2=CC=CC(=C2)CNC(=O)CCC3=CN=CC= C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC(=CC(=C1)F)CNS(=O)(=O)C2=CC=CC(=C2)CNC(=O)CCC3=CN=CC= C3" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 965, 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 "427.13659091" } }, count { heavy-atom 30, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }