PC-Compounds ::= { { id { id cid 56478325 }, 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 { cl, s, s, o, o, o, o, o, 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, 2, 2, 2, 2, 3, 3, 3, 3, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 18, 18, 18, 19, 19, 19, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 20, 4, 5, 11, 13, 6, 7, 10, 14, 17, 12, 17, 35, 19, 42, 12, 29, 30, 31, 32, 18, 33, 34, 16, 20, 16, 17, 21, 36, 37, 38, 39, 22, 40, 41, 23, 23, 43, 24, 25, 44, 26, 45, 27, 46, 28, 47, 28, 48, 49 }, order { single, double, double, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, 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 }, conformers { { x { { 2, 10, 0 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 66962, 10, -4 }, { 76962, 10, -4 }, { 4732, 10, -3 }, { 2732, 10, -3 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 57196, 10, -4 }, { 61181, 10, -4 }, { 69407, 10, -4 }, { 65422, 10, -4 }, { 86728, 10, -4 }, { 82742, 10, -4 }, { 49272, 10, -4 }, { 5135, 10, -3 }, { 74422, 10, -4 }, { 80622, 10, -4 }, { 86822, 10, -4 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 31951, 10, -4 }, { 3732, 10, -3 }, { 23291, 10, -4 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 45981, 10, -4 } }, y { { 5, 10, -1 }, { -45, 10, -1 }, { 15, 10, -1 }, { -5366, 10, -3 }, { -3634, 10, -3 }, { 15, 10, -1 }, { 15, 10, -1 }, { -1, 10, 0 }, { -25, 10, -1 }, { 25, 10, -1 }, { -4, 10, 0 }, { -3, 10, 0 }, { -5, 10, 0 }, { 5, 10, -1 }, { -1, 10, 0 }, { 0, 10, 0 }, { -15, 10, -1 }, { -6, 10, 0 }, { 3, 10, 0 }, { 0, 10, 0 }, { -15, 10, -1 }, { 4, 10, 0 }, { -1, 10, 0 }, { 45, 10, -1 }, { 45, 10, -1 }, { 55, 10, -1 }, { 55, 10, -1 }, { 6, 10, 0 }, { -38923, 10, -4 }, { -45826, 10, -4 }, { -31077, 10, -4 }, { -24174, 10, -4 }, { -51077, 10, -4 }, { -44174, 10, -4 }, { -281, 10, -2 }, { 31, 10, -2 }, { -6, 10, 0 }, { -662, 10, -2 }, { -6, 10, 0 }, { 24174, 10, -4 }, { 31077, 10, -4 }, { 281, 10, -2 }, { -212, 10, -2 }, { -131, 10, -2 }, { 419, 10, -2 }, { 419, 10, -2 }, { 581, 10, -2 }, { 581, 10, -2 }, { 662, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 14, 14, 15, 15, 20, 21, 22, 22, 24, 25, 26, 27 }, aid2 { 16, 20, 16, 21, 23, 23, 24, 25, 26, 27, 28, 28 } } } } } }, 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 { 709, 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 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 '00000371E07B38006400000000000000000000000000000000003060 00000000000000014000001E06104000000C02C5D824B20182C0000A880221521070C200102405 100888990806C8082032819711842108609600A889871888008E04000080000000800800010000 000100000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-(benzylsulfamoyl)-4-chloro-N-(2-ethylsulfonylethyl)benza mide" }, { 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 "4-chloro-N-(2-ethylsulfonylethyl)-3-[(phenylmethyl)sulfamo yl]benzamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-(benzylsulfamoyl)-4-chloro-N-(2-ethylsulfonylethy l)benzamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-(benzylsulfamoyl)-4-chloro-N-(2-ethylsulfonylethyl)benza mide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-chloranyl-N-(2-ethylsulfonylethyl)-3-[(phenylmethyl)sulf amoyl]benzamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-(benzylsulfamoyl)-4-chloro-N-(2-esylethyl)benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C18H21ClN2O5S2/c1-2-27(23,24)11-10-20-18(22)15-8- 9-16(19)17(12-15)28(25,26)21-13-14-6-4-3-5-7-14/h3-9,12,21H,2,10-11,13H2,1H3,( H,20,22)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "UCQYBNPAIUNJRX-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 { 2, 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 "444.0580418" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C18H21ClN2O5S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "445.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCS(=O)(=O)CCNC(=O)C1=CC(=C(C=C1)Cl)S(=O)(=O)NCC2=CC=CC=C2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCS(=O)(=O)CCNC(=O)C1=CC(=C(C=C1)Cl)S(=O)(=O)NCC2=CC=CC=C2" }, { 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 { 126, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "444.0580418" } }, count { heavy-atom 28, 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 } } }