PC-Compounds ::= { { id { id cid 5355 }, 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 }, element { s, o, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 3, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 19, 20, 21, 21, 22, 23, 23, 23 }, aid2 { 4, 5, 8, 20, 16, 19, 23, 9, 12, 14, 13, 16, 35, 42, 43, 10, 13, 24, 11, 25, 26, 12, 27, 28, 29, 30, 31, 32, 15, 33, 34, 36, 37, 38, 17, 18, 19, 20, 39, 21, 22, 22, 40, 41, 44, 45, 46 }, order { double, double, single, 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, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 6, top 10, bottom 13, below 24, 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 }, conformers { { x { { 63301, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 58301, 10, -4 }, { 68301, 10, -4 }, { 64347, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 72437, 10, -4 }, { 79128, 10, -4 }, { 74128, 10, -4 }, { 54641, 10, -4 }, { 56915, 10, -4 }, { 58994, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 58102, 10, -4 }, { 69337, 10, -4 }, { 77453, 10, -4 }, { 83277, 10, -4 }, { 84144, 10, -4 }, { 79792, 10, -4 }, { 72212, 10, -4 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 51167, 10, -4 }, { 5363, 10, -3 }, { 6001, 10, -3 }, { 65059, 10, -4 }, { 60283, 10, -4 }, { 5293, 10, -3 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 77331, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 } }, y { { -32609, 10, -4 }, { 2391, 10, -4 }, { -12609, 10, -4 }, { -41269, 10, -4 }, { -23949, 10, -4 }, { 27336, 10, -4 }, { 2391, 10, -4 }, { -37609, 10, -4 }, { 17391, 10, -4 }, { 13324, 10, -4 }, { 20755, 10, -4 }, { 29415, 10, -4 }, { 12391, 10, -4 }, { 34028, 10, -4 }, { 43809, 10, -4 }, { -2609, 10, -4 }, { -12609, 10, -4 }, { -17609, 10, -4 }, { -17609, 10, -4 }, { -27609, 10, -4 }, { -27609, 10, -4 }, { -32609, 10, -4 }, { -17609, 10, -4 }, { 20768, 10, -4 }, { 7954, 10, -4 }, { 9679, 10, -4 }, { 16148, 10, -4 }, { 24399, 10, -4 }, { 31937, 10, -4 }, { 35312, 10, -4 }, { 18217, 10, -4 }, { 11314, 10, -4 }, { 3635, 10, -3 }, { 2877, 10, -3 }, { -709, 10, -4 }, { 4252, 10, -3 }, { 49874, 10, -4 }, { 45098, 10, -4 }, { -14509, 10, -4 }, { -30709, 10, -4 }, { -38809, 10, -4 }, { -43809, 10, -4 }, { -34509, 10, -4 }, { -1224, 10, -3 }, { -20709, 10, -4 }, { -22978, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 17, 17, 18, 19, 20, 21 }, aid2 { 13, 18, 19, 20, 21, 22, 22 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 505, 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 "2021.10.14" }, 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 "2021.10.14" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 6 }, { 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 "2021.10.14" }, value binary '00000371E07338004000000000000000000000000001600000003000 00000000000000010000001E04104000000C2CC1D806320783C00402880221521070C208102420 000888990E0CC80C663684B51B94316866F61188A98798C8208E00800080000800000100010000 100000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxy-5-sulfamoyl-b enzamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[(1-ethyl-2-pyrrolidinyl)methyl]-2-methoxy-5-sulfamoylbe nzamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxy-5-sulf amoylbenzamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxy-5-sulfamoylbe nzamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxy-5-sulfamoyl-b enzamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxy-5-sulfamoyl-b enzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9- 12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,2 1)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "BGRJTUBHPOOWDU-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 6, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "341.14092740" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C15H23N3O4S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "341.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCN1CCCC1CNC(=O)C2=C(C=CC(=C2)S(=O)(=O)N)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCN1CCCC1CNC(=O)C2=C(C=CC(=C2)S(=O)(=O)N)OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 11, 10, 1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "341.14092740" } }, count { heavy-atom 23, 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 } } }