PC-Compounds ::= { { id { id cid 69924254 }, 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 }, element { cl, s, o, o, o, o, n, n, 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, 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, 2, 2, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 25, 25, 25, 26, 26, 27, 28, 28, 29, 30, 30, 31, 33, 34, 34, 35, 35 }, aid2 { 36, 33, 36, 18, 11, 31, 32, 61, 32, 12, 17, 18, 15, 16, 47, 19, 23, 25, 24, 29, 27, 13, 14, 37, 15, 38, 39, 16, 40, 41, 42, 43, 44, 45, 20, 21, 46, 19, 22, 48, 49, 50, 51, 52, 53, 24, 54, 24, 26, 27, 55, 56, 28, 57, 30, 29, 58, 32, 31, 59, 33, 34, 35, 60, 36, 62 }, order { single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, double, 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, double, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, double, 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, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, conformers { { x { { 2, 10, 0 }, { 37794, 10, -4 }, { 93421, 10, -4 }, { 62458, 10, -4 }, { 28482, 10, -4 }, { 37142, 10, -4 }, { 93421, 10, -4 }, { 123421, 10, -4 }, { 72585, 10, -4 }, { 54463, 10, -4 }, { 7111, 10, -3 }, { 103421, 10, -4 }, { 108421, 10, -4 }, { 108421, 10, -4 }, { 118421, 10, -4 }, { 118421, 10, -4 }, { 88421, 10, -4 }, { 88421, 10, -4 }, { 78421, 10, -4 }, { 93421, 10, -4 }, { 78421, 10, -4 }, { 72585, 10, -4 }, { 63123, 10, -4 }, { 63123, 10, -4 }, { 75692, 10, -4 }, { 54463, 10, -4 }, { 69014, 10, -4 }, { 45803, 10, -4 }, { 45803, 10, -4 }, { 59066, 10, -4 }, { 55015, 10, -4 }, { 37142, 10, -4 }, { 45237, 10, -4 }, { 41186, 10, -4 }, { 31238, 10, -4 }, { 29142, 10, -4 }, { 100321, 10, -4 }, { 109498, 10, -4 }, { 102595, 10, -4 }, { 102595, 10, -4 }, { 109498, 10, -4 }, { 124248, 10, -4 }, { 117345, 10, -4 }, { 117345, 10, -4 }, { 124248, 10, -4 }, { 94621, 10, -4 }, { 129621, 10, -4 }, { 88052, 10, -4 }, { 96521, 10, -4 }, { 98791, 10, -4 }, { 78421, 10, -4 }, { 72221, 10, -4 }, { 78421, 10, -4 }, { 74511, 10, -4 }, { 81161, 10, -4 }, { 79518, 10, -4 }, { 54463, 10, -4 }, { 40433, 10, -4 }, { 55957, 10, -4 }, { 44295, 10, -4 }, { 23113, 10, -4 }, { 27098, 10, -4 } }, y { { 20307, 10, -4 }, { 19344, 10, -4 }, { -524, 10, -4 }, { 30604, 10, -4 }, { -14184, 10, -4 }, { -29184, 10, -4 }, { -17844, 10, -4 }, { -17844, 10, -4 }, { -1137, 10, -4 }, { -19184, 10, -4 }, { 2559, 10, -3 }, { -17844, 10, -4 }, { -9184, 10, -4 }, { -26504, 10, -4 }, { -9184, 10, -4 }, { -26504, 10, -4 }, { -26504, 10, -4 }, { -9184, 10, -4 }, { -9184, 10, -4 }, { -35165, 10, -4 }, { -26504, 10, -4 }, { -17231, 10, -4 }, { -4184, 10, -4 }, { -14184, 10, -4 }, { 8369, 10, -4 }, { 816, 10, -4 }, { 15812, 10, -4 }, { -4184, 10, -4 }, { -14184, 10, -4 }, { 14784, 10, -4 }, { 23926, 10, -4 }, { -19184, 10, -4 }, { 26022, 10, -4 }, { 35165, 10, -4 }, { 34136, 10, -4 }, { 24359, 10, -4 }, { -12475, 10, -4 }, { -3078, 10, -4 }, { -7063, 10, -4 }, { -28625, 10, -4 }, { -3261, 10, -3 }, { -7063, 10, -4 }, { -3078, 10, -4 }, { -3261, 10, -3 }, { -28625, 10, -4 }, { -26504, 10, -4 }, { -17844, 10, -4 }, { -38265, 10, -4 }, { -40534, 10, -4 }, { -32065, 10, -4 }, { -20304, 10, -4 }, { -26504, 10, -4 }, { -32704, 10, -4 }, { -23124, 10, -4 }, { 5448, 10, -4 }, { 13248, 10, -4 }, { 7016, 10, -4 }, { -1084, 10, -4 }, { 942, 10, -3 }, { 40529, 10, -4 }, { -17284, 10, -4 }, { 38751, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 4, 4, 9, 9, 10, 10, 11, 19, 22, 23, 23, 26, 27, 28, 30, 33, 34, 35 }, aid2 { 33, 36, 11, 31, 19, 23, 24, 29, 27, 22, 24, 24, 26, 28, 30, 29, 31, 34, 35, 36 } } } } } }, 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 { 802, 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 8 }, { 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 7 }, { 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 '00000371E07BB800440000000000000000000000000162C480002C58 0000000000005801FE00001E0614080000082EC1D62432CDB3DC1208AD01A5F25E048380A4273F 3068D8B9BE7EDA0A66FAE1D7F394758866D619F8D9C7BCD9A39000000000000000000000000000 000000000000000000'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]-2-[isoprop yl(4-piperidyl)carbamoyl]pyrrolo[3,2-b]pyridine-5-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]-2-[oxo- [4-piperidinyl(propan-2-yl)amino]methyl]-5-pyrrolo[3,2-b]pyridinecarboxylic 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]-2-[p iperidin-4-yl(propan-2-yl)carbamoyl]pyrrolo[3,2-b]pyridine-5-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]-2-[p iperidin-4-yl(propan-2-yl)carbamoyl]pyrrolo[3,2-b]pyridine-5-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]-2 -[piperidin-4-yl(propan-2-yl)carbamoyl]pyrrolo[3,2-b]pyridine-5-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]-2-[isoprop yl(4-piperidyl)carbamoyl]pyrrolo[3,2-b]pyridine-5-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/C25H26ClN5O4S/c1-14(2)31(16-7-9-27-10-8-16)24(32) 20-12-18-19(4-3-17(28-18)25(33)34)30(20)13-15-11-21(35-29-15)22-5-6-23(26)36-2 2/h3-6,11-12,14,16,27H,7-10,13H2,1-2H3,(H,33,34)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "HQMJZKWIGXHAOQ-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 { 17, 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 "527.1394032" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H26ClN5O4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "528.0" }, { 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)N(C1CCNCC1)C(=O)C2=CC3=C(N2CC4=NOC(=C4)C5=CC=C(S5)Cl) C=CC(=N3)C(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)N(C1CCNCC1)C(=O)C2=CC3=C(N2CC4=NOC(=C4)C5=CC=C(S5)Cl) C=CC(=N3)C(=O)O" }, { 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 { 142, 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 "527.1394032" } }, count { heavy-atom 36, 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 } } }