PC-Compounds ::= { { id { id cid 11786705 }, 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, 72, 73, 74 }, element { cl, s, o, 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, 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, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 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, 26, 27, 27, 28, 28, 29, 29, 29, 30, 30, 31, 31, 32, 32, 33, 34, 36, 36, 37, 38, 39, 39, 40, 40 }, aid2 { 41, 38, 41, 20, 26, 35, 31, 32, 11, 37, 35, 15, 16, 17, 12, 20, 52, 21, 22, 25, 34, 13, 14, 42, 15, 43, 44, 16, 45, 46, 47, 48, 49, 50, 18, 19, 51, 53, 54, 55, 56, 57, 58, 21, 23, 24, 28, 24, 59, 27, 34, 60, 61, 29, 31, 62, 30, 65, 33, 66, 32, 63, 64, 33, 35, 67, 68, 69, 70, 71, 36, 37, 72, 38, 39, 40, 73, 41, 74 }, order { single, single, single, double, single, single, 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, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single } }, stereo { tetrahedral { center 26, above 4, top 29, bottom 31, below 62, 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, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74 }, conformers { { x { { 36005, 10, -4 }, { 53799, 10, -4 }, { 109426, 10, -4 }, { 44487, 10, -4 }, { 2, 10, 0 }, { 78463, 10, -4 }, { 53147, 10, -4 }, { 94426, 10, -4 }, { 109426, 10, -4 }, { 8859, 10, -3 }, { 87114, 10, -4 }, { 104426, 10, -4 }, { 109426, 10, -4 }, { 94426, 10, -4 }, { 104426, 10, -4 }, { 89426, 10, -4 }, { 89426, 10, -4 }, { 94426, 10, -4 }, { 79426, 10, -4 }, { 104426, 10, -4 }, { 94426, 10, -4 }, { 79128, 10, -4 }, { 8859, 10, -3 }, { 79128, 10, -4 }, { 91697, 10, -4 }, { 35827, 10, -4 }, { 70468, 10, -4 }, { 70468, 10, -4 }, { 34782, 10, -4 }, { 61808, 10, -4 }, { 26691, 10, -4 }, { 25, 10, -1 }, { 61808, 10, -4 }, { 85018, 10, -4 }, { 53147, 10, -4 }, { 75071, 10, -4 }, { 7102, 10, -3 }, { 61242, 10, -4 }, { 5719, 10, -3 }, { 47243, 10, -4 }, { 45147, 10, -4 }, { 101326, 10, -4 }, { 114176, 10, -4 }, { 114176, 10, -4 }, { 886, 10, -2 }, { 95503, 10, -4 }, { 110252, 10, -4 }, { 10335, 10, -3 }, { 84677, 10, -4 }, { 84677, 10, -4 }, { 95626, 10, -4 }, { 115626, 10, -4 }, { 99796, 10, -4 }, { 97526, 10, -4 }, { 89057, 10, -4 }, { 79426, 10, -4 }, { 73226, 10, -4 }, { 79426, 10, -4 }, { 90516, 10, -4 }, { 95522, 10, -4 }, { 97166, 10, -4 }, { 41026, 10, -4 }, { 40982, 10, -4 }, { 3543, 10, -3 }, { 70468, 10, -4 }, { 70468, 10, -4 }, { 21675, 10, -4 }, { 29791, 10, -4 }, { 26916, 10, -4 }, { 19336, 10, -4 }, { 56438, 10, -4 }, { 71962, 10, -4 }, { 603, 10, -2 }, { 43103, 10, -4 } }, y { { -33298, 10, -4 }, { -32334, 10, -4 }, { -12467, 10, -4 }, { 1193, 10, -4 }, { 9558, 10, -4 }, { -43595, 10, -4 }, { 16194, 10, -4 }, { 30834, 10, -4 }, { 4854, 10, -4 }, { -11854, 10, -4 }, { -3858, 10, -3 }, { 13514, 10, -4 }, { 22174, 10, -4 }, { 13514, 10, -4 }, { 30834, 10, -4 }, { 22174, 10, -4 }, { 39495, 10, -4 }, { 48155, 10, -4 }, { 39495, 10, -4 }, { -3807, 10, -4 }, { -3807, 10, -4 }, { -8807, 10, -4 }, { 4241, 10, -4 }, { 1193, 10, -4 }, { -21359, 10, -4 }, { 6193, 10, -4 }, { 6193, 10, -4 }, { -13806, 10, -4 }, { 16139, 10, -4 }, { 1193, 10, -4 }, { 2126, 10, -4 }, { 18218, 10, -4 }, { -8807, 10, -4 }, { -28802, 10, -4 }, { 6193, 10, -4 }, { -27774, 10, -4 }, { -36916, 10, -4 }, { -39012, 10, -4 }, { -48155, 10, -4 }, { -47127, 10, -4 }, { -37349, 10, -4 }, { 8145, 10, -4 }, { 18189, 10, -4 }, { 2616, 10, -3 }, { 11394, 10, -4 }, { 7408, 10, -4 }, { 32955, 10, -4 }, { 3694, 10, -3 }, { 2616, 10, -3 }, { 18189, 10, -4 }, { 39495, 10, -4 }, { 4854, 10, -4 }, { 45055, 10, -4 }, { 53524, 10, -4 }, { 51255, 10, -4 }, { 45695, 10, -4 }, { 39495, 10, -4 }, { 33295, 10, -4 }, { 10134, 10, -4 }, { -26238, 10, -4 }, { -18439, 10, -4 }, { 957, 10, -3 }, { 16139, 10, -4 }, { 22305, 10, -4 }, { 12394, 10, -4 }, { -20006, 10, -4 }, { -1518, 10, -4 }, { -3243, 10, -4 }, { 24114, 10, -4 }, { 2074, 10, -3 }, { -11906, 10, -4 }, { -2241, 10, -3 }, { -53519, 10, -4 }, { -51742, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 6, 6, 10, 10, 11, 21, 22, 22, 23, 24, 26, 27, 28, 30, 34, 36, 38, 39, 40 }, aid2 { 38, 41, 11, 37, 21, 22, 34, 23, 24, 28, 24, 27, 4, 30, 33, 33, 36, 37, 39, 40, 41 } } } } } }, 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 { 923, 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 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 9 }, { 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 '00000371F07BB800440000000000000000000000000162C489003C40 0000000000005801FE00001E06140000000C3EE1DE2632CDF3DC1408AD03A5F25E008380A0272F 3068D8B9BE6EDA0966FAE1F7BB96318867D619EAE9C7BCD9E39E08000200000200001000040000 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 "tetrahydrofuran-3-yl 1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-2-[(1-isopropyl-4-piperidyl)c arbamoyl]indole-5-carboxylate" }, { 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 3-oxolanyl ester" }, { 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 "oxolan-3-yl 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-propan-2-ylpiperi din-4-yl)carbamoyl]indole-5-carboxylate" }, { 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 "oxolan-3-yl 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-propan-2-ylpiperi din-4-yl)carbamoyl]indole-5-carboxylate" }, { 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 "oxolan-3-yl 1-[[5-(5-chloranylthiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-propan-2-ylpip eridin-4-yl)carbamoyl]indole-5-carboxylate" }, { 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 tetrahydrofuran-3-yl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C30H33ClN4O5S/c1-18(2)34-10-7-21(8-11-34)32-29(36 )25-14-20-13-19(30(37)39-23-9-12-38-17-23)3-4-24(20)35(25)16-22-15-26(40-33-22 )27-5-6-28(31)41-27/h3-6,13-15,18,21,23H,7-12,16-17H2,1-2H3,(H,32,36)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "XIXINDXGIXOBEZ-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 { 53, 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 "596.1860190" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C30H33ClN4O5S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "597.1" }, { 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)OC6CCOC6" }, { 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)OC6CCOC6" }, { 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 { 127, 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 "596.1860190" } }, count { heavy-atom 41, 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 } } }