PC-Compounds ::= { { id { id cid 23033472 }, 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 }, element { cl, cl, s, o, o, o, o, 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, 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, 2, 3, 3, 4, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 21, 22, 22, 23, 23, 24, 25, 25, 25, 26, 26, 27, 27, 28, 29, 29, 30, 31, 31, 32, 34, 35, 35, 36, 36 }, aid2 { 37, 65, 34, 37, 20, 11, 32, 33, 63, 33, 15, 16, 17, 12, 20, 48, 21, 22, 25, 28, 13, 14, 38, 15, 39, 40, 16, 41, 42, 43, 44, 45, 46, 18, 19, 47, 49, 50, 51, 52, 53, 54, 21, 23, 24, 26, 24, 55, 27, 28, 56, 57, 30, 58, 29, 59, 31, 30, 33, 60, 32, 61, 34, 35, 36, 62, 37, 64 }, order { single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, 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, 63, 64, 65 }, conformers { { x { { 29988, 10, -4 }, { 0, 10, 0 }, { 47782, 10, -4 }, { 10341, 10, -3 }, { 72446, 10, -4 }, { 3847, 10, -3 }, { 4713, 10, -3 }, { 8841, 10, -3 }, { 10341, 10, -3 }, { 82574, 10, -4 }, { 81098, 10, -4 }, { 9841, 10, -3 }, { 10341, 10, -3 }, { 8841, 10, -3 }, { 9841, 10, -3 }, { 8341, 10, -3 }, { 8341, 10, -3 }, { 8841, 10, -3 }, { 7341, 10, -3 }, { 9841, 10, -3 }, { 8841, 10, -3 }, { 73111, 10, -4 }, { 82574, 10, -4 }, { 73111, 10, -4 }, { 8568, 10, -3 }, { 64451, 10, -4 }, { 64451, 10, -4 }, { 79002, 10, -4 }, { 55791, 10, -4 }, { 55791, 10, -4 }, { 69055, 10, -4 }, { 65003, 10, -4 }, { 4713, 10, -3 }, { 55225, 10, -4 }, { 51174, 10, -4 }, { 41227, 10, -4 }, { 39131, 10, -4 }, { 9531, 10, -3 }, { 108159, 10, -4 }, { 108159, 10, -4 }, { 82584, 10, -4 }, { 89486, 10, -4 }, { 104236, 10, -4 }, { 97333, 10, -4 }, { 7866, 10, -3 }, { 7866, 10, -3 }, { 8961, 10, -3 }, { 10961, 10, -3 }, { 93779, 10, -4 }, { 9151, 10, -3 }, { 8304, 10, -3 }, { 7341, 10, -3 }, { 6721, 10, -3 }, { 7341, 10, -3 }, { 845, 10, -2 }, { 89506, 10, -4 }, { 91149, 10, -4 }, { 64451, 10, -4 }, { 64451, 10, -4 }, { 50421, 10, -4 }, { 65945, 10, -4 }, { 54283, 10, -4 }, { 33101, 10, -4 }, { 37086, 10, -4 }, { 1, 10, 0 } }, y { { 20222, 10, -4 }, { 51023, 10, -4 }, { 21185, 10, -4 }, { 41052, 10, -4 }, { 9924, 10, -4 }, { 54713, 10, -4 }, { 69712, 10, -4 }, { 84354, 10, -4 }, { 58373, 10, -4 }, { 41665, 10, -4 }, { 14939, 10, -4 }, { 67033, 10, -4 }, { 75693, 10, -4 }, { 67033, 10, -4 }, { 84354, 10, -4 }, { 75693, 10, -4 }, { 93014, 10, -4 }, { 101674, 10, -4 }, { 93014, 10, -4 }, { 49713, 10, -4 }, { 49713, 10, -4 }, { 44713, 10, -4 }, { 5776, 10, -3 }, { 54713, 10, -4 }, { 3216, 10, -3 }, { 39712, 10, -4 }, { 59713, 10, -4 }, { 24717, 10, -4 }, { 54713, 10, -4 }, { 44713, 10, -4 }, { 25745, 10, -4 }, { 16602, 10, -4 }, { 59713, 10, -4 }, { 14506, 10, -4 }, { 5364, 10, -4 }, { 6392, 10, -4 }, { 1617, 10, -3 }, { 61664, 10, -4 }, { 71708, 10, -4 }, { 79678, 10, -4 }, { 64912, 10, -4 }, { 60927, 10, -4 }, { 86474, 10, -4 }, { 90459, 10, -4 }, { 79678, 10, -4 }, { 71708, 10, -4 }, { 93014, 10, -4 }, { 58373, 10, -4 }, { 98574, 10, -4 }, { 107043, 10, -4 }, { 104774, 10, -4 }, { 99214, 10, -4 }, { 93014, 10, -4 }, { 86814, 10, -4 }, { 63653, 10, -4 }, { 27281, 10, -4 }, { 3508, 10, -3 }, { 33512, 10, -4 }, { 65912, 10, -4 }, { 41612, 10, -4 }, { 31109, 10, -4 }, { 0, 10, 0 }, { 57812, 10, -4 }, { 1777, 10, -4 }, { 51023, 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 { 3, 3, 5, 5, 10, 10, 11, 21, 22, 22, 23, 24, 26, 27, 28, 29, 31, 34, 35, 36 }, aid2 { 34, 37, 11, 32, 21, 22, 28, 23, 24, 26, 24, 27, 30, 29, 31, 30, 32, 35, 36, 37 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 798, 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 3 }, { 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 '00000371E07BB800460000000000000000000000000162C480003C40 0000000000005801FE00001E06140800000C2EC1DE2432CDF3DC1208AD03A5F25E008380A0272F 3068D8B9BE6EDA0866FAE1D7B394718866D619E8D9C7BCD9E39E08000200000200001000040000 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]-2-[(1-isop ropyl-4-piperidyl)carbamoyl]indole-5-carboxylic acid;hydrochloride" }, { 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- [(1-propan-2-yl-4-piperidinyl)amino]methyl]-5-indolecarboxylic acid;hydrochloride" }, { 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-[( 1-propan-2-ylpiperidin-4-yl)carbamoyl]indole-5-carboxylic acid;hydrochloride" }, { 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-[( 1-propan-2-ylpiperidin-4-yl)carbamoyl]indole-5-carboxylic acid;hydrochloride" }, { 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 -[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indole-5-carboxylic acid;hydrochloride" }, { 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-[(1-isop ropyl-4-piperidyl)carbamoyl]indole-5-carboxylic acid;hydrochloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C26H27ClN4O4S.ClH/c1-15(2)30-9-7-18(8-10-30)28-25 (32)21-12-17-11-16(26(33)34)3-4-20(17)31(21)14-19-13-22(35-29-19)23-5-6-24(27) 36-23;/h3-6,11-13,15,18H,7-10,14H2,1-2H3,(H,28,32)(H,33,34);1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "GUMKAVRTBVRFND-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "562.1208319" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C26H28Cl2N4O4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "563.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)N1CCC(CC1)NC(=O)C2=CC3=C(N2CC4=NOC(=C4)C5=CC=C(S5)Cl) C=CC(=C3)C(=O)O.Cl" }, { 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)N1CCC(CC1)NC(=O)C2=CC3=C(N2CC4=NOC(=C4)C5=CC=C(S5)Cl) C=CC(=C3)C(=O)O.Cl" }, { 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 { 129, 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 "562.1208319" } }, count { heavy-atom 37, 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 2, tautomers -1 } } }