PC-Compounds ::= { { id { id cid 69654582 }, 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, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71 }, element { s, o, o, o, o, 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, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 18, 18, 20, 22, 23, 23, 23, 24, 24, 25, 25, 25, 27, 27, 28, 29, 29, 30, 30, 31, 31, 32, 32, 32, 33, 33, 34, 34, 35, 35, 36, 37, 37, 38, 38, 40, 40, 40 }, aid2 { 26, 27, 17, 23, 19, 29, 20, 32, 21, 57, 19, 21, 39, 40, 12, 13, 19, 24, 25, 56, 26, 28, 14, 41, 42, 16, 21, 43, 15, 18, 17, 44, 45, 46, 47, 20, 22, 48, 22, 49, 24, 50, 51, 52, 53, 26, 54, 55, 28, 30, 31, 33, 34, 35, 58, 36, 59, 60, 61, 62, 37, 63, 38, 64, 36, 65, 66, 39, 67, 39, 68, 69, 70, 71 }, order { single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 9, top 16, bottom 21, below 43, 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, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71 }, conformers { { x { { 46783, 10, -4 }, { 92619, 10, -4 }, { 127619, 10, -4 }, { 82619, 10, -4 }, { 152619, 10, -4 }, { 112619, 10, -4 }, { 137619, 10, -4 }, { 107619, 10, -4 }, { 127619, 10, -4 }, { 67619, 10, -4 }, { 46783, 10, -4 }, { 122619, 10, -4 }, { 137619, 10, -4 }, { 112619, 10, -4 }, { 107619, 10, -4 }, { 142619, 10, -4 }, { 97619, 10, -4 }, { 107619, 10, -4 }, { 122619, 10, -4 }, { 92619, 10, -4 }, { 142619, 10, -4 }, { 97619, 10, -4 }, { 82619, 10, -4 }, { 77619, 10, -4 }, { 62619, 10, -4 }, { 52619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 122619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 77619, 10, -4 }, { 127619, 10, -4 }, { 112619, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 122619, 10, -4 }, { 107619, 10, -4 }, { 112619, 10, -4 }, { 112619, 10, -4 }, { 128445, 10, -4 }, { 121542, 10, -4 }, { 134519, 10, -4 }, { 110719, 10, -4 }, { 147988, 10, -4 }, { 145719, 10, -4 }, { 137249, 10, -4 }, { 110719, 10, -4 }, { 94519, 10, -4 }, { 76793, 10, -4 }, { 83695, 10, -4 }, { 83445, 10, -4 }, { 76542, 10, -4 }, { 68445, 10, -4 }, { 61542, 10, -4 }, { 64519, 10, -4 }, { 155719, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 72249, 10, -4 }, { 74519, 10, -4 }, { 82988, 10, -4 }, { 133819, 10, -4 }, { 109519, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 125719, 10, -4 }, { 101419, 10, -4 }, { 107249, 10, -4 }, { 115719, 10, -4 }, { 117988, 10, -4 } }, y { { 55009, 10, -4 }, { 29641, 10, -4 }, { -1366, 10, -3 }, { 1232, 10, -3 }, { -5, 10, -1 }, { -5, 10, -1 }, { -1366, 10, -3 }, { -48301, 10, -4 }, { 366, 10, -3 }, { 38301, 10, -4 }, { 38914, 10, -4 }, { 1232, 10, -3 }, { 366, 10, -3 }, { 1232, 10, -3 }, { 20981, 10, -4 }, { 1232, 10, -3 }, { 20981, 10, -4 }, { 366, 10, -3 }, { -5, 10, -1 }, { 1232, 10, -3 }, { -5, 10, -1 }, { 366, 10, -3 }, { 29641, 10, -4 }, { 38301, 10, -4 }, { 46962, 10, -4 }, { 46962, 10, -4 }, { 51962, 10, -4 }, { 41962, 10, -4 }, { -2232, 10, -3 }, { 56962, 10, -4 }, { 36962, 10, -4 }, { 366, 10, -3 }, { -30981, 10, -4 }, { -2232, 10, -3 }, { 51962, 10, -4 }, { 41962, 10, -4 }, { -39641, 10, -4 }, { -30981, 10, -4 }, { -39641, 10, -4 }, { -56962, 10, -4 }, { 14441, 10, -4 }, { 18426, 10, -4 }, { 903, 10, -3 }, { 2635, 10, -3 }, { 9221, 10, -4 }, { 1769, 10, -3 }, { 1542, 10, -3 }, { -1709, 10, -4 }, { -1709, 10, -4 }, { 2752, 10, -3 }, { 23535, 10, -4 }, { 40422, 10, -4 }, { 44407, 10, -4 }, { 49082, 10, -4 }, { 53067, 10, -4 }, { 32932, 10, -4 }, { -10369, 10, -4 }, { 63162, 10, -4 }, { 30762, 10, -4 }, { 676, 10, -3 }, { -1709, 10, -4 }, { 56, 10, -3 }, { -30981, 10, -4 }, { -16951, 10, -4 }, { 55062, 10, -4 }, { 38862, 10, -4 }, { -4501, 10, -3 }, { -30981, 10, -4 }, { -60062, 10, -4 }, { -62331, 10, -4 }, { -53862, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 11, 11, 13, 14, 14, 15, 17, 18, 20, 27, 27, 28, 29, 29, 30, 31, 33, 34, 35, 37, 38 }, aid2 { 26, 27, 26, 28, 9, 15, 18, 17, 20, 22, 22, 28, 30, 31, 33, 34, 35, 36, 37, 38, 36, 39, 39 } } } } } }, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 8, 10, 2 } }, { 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 10 }, { 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 2 }, { 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 14 }, { 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 C000000000005801F400001E04100800000C2CE1DE0632CFB3C81608AC0324F25C0083F8A0612A 384898BDBEEC980F66A2E4B1BB9F7A2AE4D611FAE807F0D0120E21000100000041004200020000 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 "(2S)-2-[[3-[2-(1,3-benzothiazol-2-ylmethylamino)ethoxy]-4- methoxy-phenyl]methyl-(4-methoxyphenoxy)carbonyl-amino]propanoic acid" }, { 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 "(2S)-2-[[3-[2-(1,3-benzothiazol-2-ylmethylamino)ethoxy]-4- methoxyphenyl]methyl-[(4-methoxyphenoxy)-oxomethyl]amino]propanoic acid" }, { 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 "(2S)-2-[[3-[2-(1,3-benzothiazol-2-ylmethylamino)eth oxy]-4-methoxyphenyl]methyl-(4-methoxyphenoxy)carbonylamino]propanoic acid" }, { 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 "(2S)-2-[[3-[2-(1,3-benzothiazol-2-ylmethylamino)ethoxy]-4- methoxyphenyl]methyl-(4-methoxyphenoxy)carbonylamino]propanoic acid" }, { 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 "(2S)-2-[[3-[2-(1,3-benzothiazol-2-ylmethylamino)ethoxy]-4- methoxy-phenyl]methyl-(4-methoxyphenoxy)carbonyl-amino]propanoic acid" }, { 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 "(2S)-2-[[3-[2-(1,3-benzothiazol-2-ylmethylamino)ethoxy]-4- methoxy-benzyl]-(4-methoxyphenoxy)carbonyl-amino]propionic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C29H31N3O7S/c1-19(28(33)34)32(29(35)39-22-11-9-21 (36-2)10-12-22)18-20-8-13-24(37-3)25(16-20)38-15-14-30-17-27-31-23-6-4-5-7-26( 23)40-27/h4-13,16,19,30H,14-15,17-18H2,1-3H3,(H,33,34)/t19-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "GZXFJMJFTOLJNK-IBGZPJMESA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 24, 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 "565.18827151" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C29H31N3O7S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "565.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C(=O)O)N(CC1=CC(=C(C=C1)OC)OCCNCC2=NC3=CC=CC=C3S2)C(=O) OC4=CC=C(C=C4)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C[C@@H](C(=O)O)N(CC1=CC(=C(C=C1)OC)OCCNCC2=NC3=CC=CC=C3S2) C(=O)OC4=CC=C(C=C4)OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 148, 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 "565.18827151" } }, count { heavy-atom 40, 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 } } }