PC-Compounds ::= { { id { id cid 72201031 }, 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, 53, 54, 55, 56 }, element { 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, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 19, 20, 20, 21, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 4, 5, 8, 17, 16, 20, 18, 23, 21, 27, 9, 13, 32, 43, 44, 10, 12, 29, 11, 30, 31, 14, 15, 33, 34, 35, 16, 36, 37, 18, 38, 19, 39, 40, 41, 18, 19, 42, 21, 22, 24, 25, 45, 46, 47, 48, 26, 49, 26, 50, 51, 28, 52, 53, 54, 55, 56 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 7, top 10, bottom 12, below 29, 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, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, conformers { { x { { 45981, 10, -4 }, { 71962, 10, -4 }, { 2866, 10, -3 }, { 55981, 10, -4 }, { 35981, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 2, 10, 0 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 6001, 10, -3 }, { 39875, 10, -4 }, { 4386, 10, -3 }, { 49272, 10, -4 }, { 66401, 10, -4 }, { 68671, 10, -4 }, { 60201, 10, -4 }, { 69407, 10, -4 }, { 65422, 10, -4 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 57196, 10, -4 }, { 61181, 10, -4 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 40611, 10, -4 }, { 85991, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 57932, 10, -4 }, { 85991, 10, -4 }, { 71962, 10, -4 }, { 41996, 10, -4 }, { 49966, 10, -4 }, { 4042, 10, -3 }, { 31951, 10, -4 }, { 3422, 10, -3 } }, y { { 4595, 10, -3 }, { -2905, 10, -3 }, { 3595, 10, -3 }, { 4595, 10, -3 }, { 4595, 10, -3 }, { -3905, 10, -3 }, { -905, 10, -3 }, { 5595, 10, -3 }, { 95, 10, -3 }, { 595, 10, -3 }, { 1595, 10, -3 }, { 595, 10, -3 }, { -1405, 10, -3 }, { 2095, 10, -3 }, { 2095, 10, -3 }, { -2405, 10, -3 }, { 3595, 10, -3 }, { 3095, 10, -3 }, { 3095, 10, -3 }, { -3905, 10, -3 }, { -4405, 10, -3 }, { -4405, 10, -3 }, { 3095, 10, -3 }, { -5405, 10, -3 }, { -5405, 10, -3 }, { -5905, 10, -3 }, { -4405, 10, -3 }, { -3905, 10, -3 }, { -215, 10, -3 }, { 7027, 10, -4 }, { 124, 10, -4 }, { -1215, 10, -3 }, { 581, 10, -4 }, { 905, 10, -3 }, { 11319, 10, -4 }, { -15127, 10, -4 }, { -8224, 10, -4 }, { 1785, 10, -3 }, { 1785, 10, -3 }, { -22973, 10, -4 }, { -29876, 10, -4 }, { 3405, 10, -3 }, { 5905, 10, -3 }, { 5905, 10, -3 }, { -4095, 10, -3 }, { 36319, 10, -4 }, { 2785, 10, -3 }, { 25581, 10, -4 }, { -5715, 10, -3 }, { -5715, 10, -3 }, { -6525, 10, -3 }, { -488, 10, -2 }, { -488, 10, -2 }, { -33681, 10, -4 }, { -3595, 10, -3 }, { -44419, 10, -4 } }, style { annotation { wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 11, 11, 14, 15, 17, 17, 20, 20, 21, 22, 24, 25 }, aid2 { 7, 14, 15, 18, 19, 18, 19, 21, 22, 24, 25, 26, 26 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 539, 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 7 }, { 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 11 }, { 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 '00000371E07B38004000000000000000000000000000000000003060 00000000000000014000001E04104000000C2CE1D806320782C004028002204200704208102020 0008889A0E88880F262284B11B873822A4D0119AA80790D0B30E10000100000060002000020000 00C000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[(2R)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxy -benzenesulfonamide" }, { 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-[(2R)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxy benzenesulfonamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[(2R)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2- methoxybenzenesulfonamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[(2R)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxy benzenesulfonamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[(2R)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxy -benzenesulfonamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[(2R)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxy -benzenesulfonamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C20H28N2O5S/c1-4-26-17-7-5-6-8-18(17)27-12-11-22- 15(2)13-16-9-10-20(28(21,23)24)19(14-16)25-3/h5-10,14-15,22H,4,11-13H2,1-3H3,( H2,21,23,24)/t15-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "CZFWEFXWMXLXFN-OAHLLOKOSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 27, 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 "408.17189317" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C20H28N2O5S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "408.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCOC1=CC=CC=C1OCCNC(C)CC2=CC(=C(C=C2)S(=O)(=O)N)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCOC1=CC=CC=C1OCCN[C@H](C)CC2=CC(=C(C=C2)S(=O)(=O)N)OC" }, { 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 { 108, 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 "408.17189317" } }, count { heavy-atom 28, 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 } } }