PC-Compounds ::= { { id { id cid 55748347 }, 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 }, element { s, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 14, 14, 15, 15, 16, 18, 19, 20, 20, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 17, 20, 18, 22, 16, 28, 13, 27, 29, 8, 13, 31, 17, 21, 9, 11, 30, 14, 15, 12, 13, 32, 33, 34, 35, 36, 17, 37, 38, 16, 39, 19, 40, 18, 19, 41, 21, 23, 24, 27, 42, 43, 25, 44, 26, 45, 26, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, order { single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 6, top 9, bottom 11, 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, 50, 51, 52, 53, 54, 55 }, conformers { { x { { 46783, 10, -4 }, { 112619, 10, -4 }, { 92619, 10, -4 }, { 82619, 10, -4 }, { 137619, 10, -4 }, { 82619, 10, -4 }, { 46783, 10, -4 }, { 92619, 10, -4 }, { 97619, 10, -4 }, { 67619, 10, -4 }, { 97619, 10, -4 }, { 62619, 10, -4 }, { 77619, 10, -4 }, { 92619, 10, -4 }, { 107619, 10, -4 }, { 97619, 10, -4 }, { 52619, 10, -4 }, { 107619, 10, -4 }, { 112619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 122619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 127619, 10, -4 }, { 97619, 10, -4 }, { 142619, 10, -4 }, { 89519, 10, -4 }, { 79519, 10, -4 }, { 61793, 10, -4 }, { 68695, 10, -4 }, { 102988, 10, -4 }, { 100719, 10, -4 }, { 92249, 10, -4 }, { 68445, 10, -4 }, { 61542, 10, -4 }, { 86419, 10, -4 }, { 110719, 10, -4 }, { 118819, 10, -4 }, { 128445, 10, -4 }, { 121542, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 121793, 10, -4 }, { 128695, 10, -4 }, { 92249, 10, -4 }, { 100719, 10, -4 }, { 102988, 10, -4 }, { 137249, 10, -4 }, { 145719, 10, -4 }, { 147988, 10, -4 } }, y { { 37688, 10, -4 }, { -2232, 10, -3 }, { -2232, 10, -3 }, { 29641, 10, -4 }, { -30981, 10, -4 }, { 1232, 10, -3 }, { 21594, 10, -4 }, { 1232, 10, -3 }, { 366, 10, -3 }, { 20981, 10, -4 }, { 20981, 10, -4 }, { 29641, 10, -4 }, { 20981, 10, -4 }, { -5, 10, -1 }, { 366, 10, -3 }, { -1366, 10, -3 }, { 29641, 10, -4 }, { -1366, 10, -3 }, { -5, 10, -1 }, { 34641, 10, -4 }, { 24641, 10, -4 }, { -2232, 10, -3 }, { 39641, 10, -4 }, { 19641, 10, -4 }, { 34641, 10, -4 }, { 24641, 10, -4 }, { -30981, 10, -4 }, { -30981, 10, -4 }, { -39641, 10, -4 }, { 1769, 10, -3 }, { 6951, 10, -4 }, { 1886, 10, -3 }, { 14875, 10, -4 }, { 17881, 10, -4 }, { 2635, 10, -3 }, { 24081, 10, -4 }, { 31761, 10, -4 }, { 35747, 10, -4 }, { -5, 10, -1 }, { 903, 10, -3 }, { -5, 10, -1 }, { -202, 10, -2 }, { -16215, 10, -4 }, { 45841, 10, -4 }, { 13441, 10, -4 }, { 37741, 10, -4 }, { 21541, 10, -4 }, { -33101, 10, -4 }, { -37087, 10, -4 }, { -34081, 10, -4 }, { -3635, 10, -3 }, { -27881, 10, -4 }, { -42741, 10, -4 }, { -4501, 10, -3 }, { -36541, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 7, 7, 8, 9, 9, 14, 15, 16, 18, 20, 20, 21, 23, 24, 25 }, aid2 { 17, 20, 17, 21, 11, 14, 15, 16, 19, 18, 19, 21, 23, 24, 25, 26, 26 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.09.13" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 509, 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 "2021.05.07" }, 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 "2021.05.07" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 10 }, { 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 "2021.05.07" }, value binary '00000371E07B38004000000000000000000000000001600000003060 0000000000005801F400001E04100000000C2CE1DE0632C7B2C81408AC032572540083F8A0612A 384898BD3EEC980D26B2E4B19B86382AE4D611EAE807B4D0B30E20000100000041004000020000 008200000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-(1,3-benzothiazol-2-yl)-N-[1-[3-methoxy-4-(2-methoxyetho xy)phenyl]ethyl]propanamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-(1,3-benzothiazol-2-yl)-N-[1-[3-methoxy-4-(2-methoxyetho xy)phenyl]ethyl]propanamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-(1,3-benzothiazol-2-yl)-N-[1-[3-methoxy-4-(2-meth oxyethoxy)phenyl]ethyl]propanamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-(1,3-benzothiazol-2-yl)-N-[1-[3-methoxy-4-(2-methoxyetho xy)phenyl]ethyl]propanamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-(1,3-benzothiazol-2-yl)-N-[1-[3-methoxy-4-(2-methoxyetho xy)phenyl]ethyl]propanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-(1,3-benzothiazol-2-yl)-N-[1-[3-methoxy-4-(2-methoxyetho xy)phenyl]ethyl]propionamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C22H26N2O4S/c1-15(16-8-9-18(19(14-16)27-3)28-13-1 2-26-2)23-21(25)10-11-22-24-17-6-4-5-7-20(17)29-22/h4-9,14-15H,10-13H2,1-3H3,( H,23,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "KVTAMHFHBRWCKL-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 36, 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 "414.16132849" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H26N2O4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "414.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C1=CC(=C(C=C1)OCCOC)OC)NC(=O)CCC2=NC3=CC=CC=C3S2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C1=CC(=C(C=C1)OCCOC)OC)NC(=O)CCC2=NC3=CC=CC=C3S2" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 979, 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 "414.16132849" } }, 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 } } }