PC-Compounds ::= { { id { id cid 60421502 }, 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 }, 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, 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, 3, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 27, 27, 28, 28 }, aid2 { 4, 5, 7, 20, 29, 13, 9, 13, 33, 15, 39, 25, 26, 12, 14, 30, 11, 13, 31, 32, 16, 17, 21, 22, 34, 35, 36, 18, 19, 18, 37, 19, 38, 40, 41, 23, 24, 25, 42, 26, 43, 27, 44, 28, 45, 46, 47, 29, 48, 29, 49 }, order { double, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 9, above 6, top 12, bottom 14, below 30, 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 }, conformers { { x { { 54641, 10, -4 }, { 89282, 10, -4 }, { 2866, 10, -3 }, { 49641, 10, -4 }, { 59641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 2866, 10, -3 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 4269, 10, -3 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 40611, 10, -4 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 71962, 10, -4 }, { 57932, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 85991, 10, -4 }, { 71962, 10, -4 } }, y { { 375, 10, -2 }, { 575, 10, -2 }, { -75, 10, -2 }, { 4616, 10, -3 }, { 2884, 10, -3 }, { -225, 10, -2 }, { 325, 10, -2 }, { -575, 10, -2 }, { -275, 10, -2 }, { -75, 10, -2 }, { 25, 10, -2 }, { -375, 10, -2 }, { -125, 10, -2 }, { -225, 10, -2 }, { 225, 10, -2 }, { 75, 10, -2 }, { 75, 10, -2 }, { 175, 10, -2 }, { 175, 10, -2 }, { 425, 10, -2 }, { -425, 10, -2 }, { -425, 10, -2 }, { 375, 10, -2 }, { 525, 10, -2 }, { -525, 10, -2 }, { -525, 10, -2 }, { 425, 10, -2 }, { 575, 10, -2 }, { 525, 10, -2 }, { -213, 10, -2 }, { -13326, 10, -4 }, { -6423, 10, -4 }, { -256, 10, -2 }, { -17131, 10, -4 }, { -194, 10, -2 }, { -27869, 10, -4 }, { 44, 10, -2 }, { 44, 10, -2 }, { 356, 10, -2 }, { 206, 10, -2 }, { 206, 10, -2 }, { -394, 10, -2 }, { -394, 10, -2 }, { 313, 10, -2 }, { 556, 10, -2 }, { -556, 10, -2 }, { -556, 10, -2 }, { 394, 10, -2 }, { 637, 10, -2 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 9, 11, 11, 12, 12, 15, 15, 16, 17, 20, 20, 21, 22, 23, 24, 27, 28 }, aid2 { 25, 26, 14, 16, 17, 21, 22, 18, 19, 18, 19, 23, 24, 25, 26, 27, 28, 29, 29 } } } } } }, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 618, 10, 0 } }, { 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 7 }, { 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 8000000000000001D000001F04104000000C28C1DA0C3EC192C81002A80235775470C280303102 2008D8B9386498082072C09591842008609600C8C8071888808E08000000000000001000000000 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 "2-[4-[(4-fluorophenyl)sulfonylamino]phenyl]-N-[1-(4-pyridy l)ethyl]acetamide" }, { 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 "2-[4-[(4-fluorophenyl)sulfonylamino]phenyl]-N-(1-pyridin-4 -ylethyl)acetamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[4-[(4-fluorophenyl)sulfonylamino]phenyl]-N-(1-py ridin-4-ylethyl)acetamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[4-[(4-fluorophenyl)sulfonylamino]phenyl]-N-(1-pyridin-4 -ylethyl)acetamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[4-[(4-fluorophenyl)sulfonylamino]phenyl]-N-(1-pyridin-4 -ylethyl)ethanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[4-[(4-fluorophenyl)sulfonylamino]phenyl]-N-[1-(4-pyridy l)ethyl]acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C21H20FN3O3S/c1-15(17-10-12-23-13-11-17)24-21(26) 14-16-2-6-19(7-3-16)25-29(27,28)20-8-4-18(22)5-9-20/h2-13,15,25H,14H2,1H3,(H,2 4,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "PYDAGYPUEFBVCV-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 { 26, 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 "413.12094084" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C21H20FN3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "413.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C1=CC=NC=C1)NC(=O)CC2=CC=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C1=CC=NC=C1)NC(=O)CC2=CC=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)F" }, { 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 "413.12094084" } }, count { heavy-atom 29, 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 } } }