PC-Compounds ::= { { id { id cid 23033469 }, 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 }, element { cl, s, 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, 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, 3, 3, 4, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 18, 19, 20, 21, 21, 22, 23, 23, 24, 25, 25, 25, 26, 28, 28, 29, 30, 31, 31, 32, 32 }, aid2 { 33, 30, 33, 15, 46, 16, 10, 29, 27, 51, 27, 11, 14, 16, 19, 23, 25, 26, 12, 15, 34, 13, 35, 36, 14, 37, 38, 39, 40, 41, 42, 17, 20, 21, 19, 20, 24, 22, 43, 22, 44, 45, 24, 27, 47, 26, 48, 49, 28, 29, 50, 30, 31, 32, 52, 33, 53 }, order { single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, double, single } }, stereo { tetrahedral { center 11, above 8, top 12, bottom 15, below 34, 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 }, conformers { { x { { 33532, 10, -4 }, { 51326, 10, -4 }, { 21289, 10, -4 }, { 50674, 10, -4 }, { 7599, 10, -3 }, { 106953, 10, -4 }, { 106953, 10, -4 }, { 42014, 10, -4 }, { 86117, 10, -4 }, { 84642, 10, -4 }, { 32879, 10, -4 }, { 26187, 10, -4 }, { 31187, 10, -4 }, { 40969, 10, -4 }, { 308, 10, -2 }, { 50674, 10, -4 }, { 59335, 10, -4 }, { 76655, 10, -4 }, { 76655, 10, -4 }, { 67995, 10, -4 }, { 59335, 10, -4 }, { 67995, 10, -4 }, { 91954, 10, -4 }, { 86117, 10, -4 }, { 89224, 10, -4 }, { 82546, 10, -4 }, { 101953, 10, -4 }, { 72599, 10, -4 }, { 68547, 10, -4 }, { 58769, 10, -4 }, { 54718, 10, -4 }, { 44771, 10, -4 }, { 42675, 10, -4 }, { 37697, 10, -4 }, { 22039, 10, -4 }, { 21172, 10, -4 }, { 25523, 10, -4 }, { 33103, 10, -4 }, { 41617, 10, -4 }, { 47169, 10, -4 }, { 36996, 10, -4 }, { 31662, 10, -4 }, { 67995, 10, -4 }, { 53965, 10, -4 }, { 67995, 10, -4 }, { 2, 10, 0 }, { 88044, 10, -4 }, { 9305, 10, -3 }, { 94693, 10, -4 }, { 69489, 10, -4 }, { 103853, 10, -4 }, { 57827, 10, -4 }, { 4063, 10, -3 } }, y { { -21318, 10, -4 }, { -20355, 10, -4 }, { 30112, 10, -4 }, { 28172, 10, -4 }, { -31616, 10, -4 }, { 16833, 10, -4 }, { -488, 10, -4 }, { 13172, 10, -4 }, { 125, 10, -4 }, { -26601, 10, -4 }, { 1724, 10, -3 }, { 9808, 10, -4 }, { 1148, 10, -4 }, { 3227, 10, -4 }, { 27021, 10, -4 }, { 18172, 10, -4 }, { 13172, 10, -4 }, { 13172, 10, -4 }, { 3172, 10, -4 }, { 18172, 10, -4 }, { 3172, 10, -4 }, { -1828, 10, -4 }, { 8172, 10, -4 }, { 1622, 10, -3 }, { -938, 10, -3 }, { -16823, 10, -4 }, { 8172, 10, -4 }, { -15795, 10, -4 }, { -24938, 10, -4 }, { -27034, 10, -4 }, { -36176, 10, -4 }, { -35148, 10, -4 }, { -2537, 10, -3 }, { 21142, 10, -4 }, { 14416, 10, -4 }, { 6164, 10, -4 }, { -1374, 10, -4 }, { -4748, 10, -4 }, { -2939, 10, -4 }, { 3227, 10, -4 }, { 27238, 10, -4 }, { 33161, 10, -4 }, { 24372, 10, -4 }, { 72, 10, -4 }, { -8028, 10, -4 }, { 36176, 10, -4 }, { 22113, 10, -4 }, { -14259, 10, -4 }, { -646, 10, -3 }, { -10431, 10, -4 }, { 22202, 10, -4 }, { -4154, 10, -3 }, { -39763, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 5, 5, 9, 9, 10, 11, 17, 17, 18, 18, 18, 19, 21, 23, 26, 28, 30, 31, 32 }, aid2 { 30, 33, 10, 29, 19, 23, 26, 15, 20, 21, 19, 20, 24, 22, 22, 24, 28, 29, 31, 32, 33 } } } } } }, 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 { 747, 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 7 }, { 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 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 "2021.05.07" }, value binary '00000371E07B3800440000000000000000000000000162C589003000 0000000000005801FE00001E06040800000C2EE1DE2630CDF31C1208AD03A5F25E048380A0272F 3068D839BE6EDA0A76FAE197B394718866C619F8D9C7BCD9E39E08000200000200001000040000 040000000000000000'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 "1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-5-[2-(hydr oxymethyl)pyrrolidine-1-carbonyl]indole-2-carboxylic 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 "1-[[5-(5-chloro-2-thiophenyl)-3-isoxazolyl]methyl]-5-[[2-( hydroxymethyl)-1-pyrrolidinyl]-oxomethyl]-2-indolecarboxylic 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 "1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-[2 -(hydroxymethyl)pyrrolidine-1-carbonyl]indole-2-carboxylic 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 "1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-[2 -(hydroxymethyl)pyrrolidine-1-carbonyl]indole-2-carboxylic 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 "1-[[5-(5-chloranylthiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5 -[2-(hydroxymethyl)pyrrolidin-1-yl]carbonyl-indole-2-carboxylic 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 "1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-5-(2-methy lolpyrrolidine-1-carbonyl)indole-2-carboxylic 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/C23H20ClN3O5S/c24-21-6-5-20(33-21)19-10-15(25-32- 19)11-27-17-4-3-13(8-14(17)9-18(27)23(30)31)22(29)26-7-1-2-16(26)12-28/h3-6,8- 10,16,28H,1-2,7,11-12H2,(H,30,31)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "KJCMJIPKMDSLQJ-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 "485.0812196" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H20ClN3O5S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "485.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CC(N(C1)C(=O)C2=CC3=C(C=C2)N(C(=C3)C(=O)O)CC4=NOC(=C4)C5 =CC=C(S5)Cl)CO" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CC(N(C1)C(=O)C2=CC3=C(C=C2)N(C(=C3)C(=O)O)CC4=NOC(=C4)C5 =CC=C(S5)Cl)CO" }, { 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 { 137, 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 "485.0812196" } }, count { heavy-atom 33, 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 } } }