PC-Compounds ::= { { id { id cid 70022265 }, 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, 75, 76, 77, 78 }, element { 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, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 29, 30, 30, 31, 32, 33, 33, 33, 34, 34, 34, 35, 35, 35, 36, 36, 37, 38, 39, 39, 40, 40 }, aid2 { 41, 38, 41, 19, 29, 18, 19, 10, 37, 15, 16, 17, 14, 52, 53, 20, 24, 26, 31, 12, 13, 14, 42, 15, 43, 44, 16, 45, 46, 18, 19, 47, 48, 49, 50, 21, 22, 51, 20, 23, 54, 55, 56, 57, 58, 59, 25, 60, 25, 27, 28, 31, 61, 62, 30, 33, 32, 34, 35, 63, 64, 32, 65, 36, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 37, 76, 38, 39, 40, 77, 41, 78 }, order { single, single, single, single, single, double, double, single, single, 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, double, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, 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 14, above 8, top 11, bottom 18, below 19, 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, 75, 76, 77, 78 }, conformers { { x { { 44034, 10, -4 }, { 4307, 10, -3 }, { 84939, 10, -4 }, { 67619, 10, -4 }, { 76279, 10, -4 }, { 29212, 10, -4 }, { 82619, 10, -4 }, { 58958, 10, -4 }, { 46783, 10, -4 }, { 33264, 10, -4 }, { 72619, 10, -4 }, { 67619, 10, -4 }, { 82619, 10, -4 }, { 67619, 10, -4 }, { 72619, 10, -4 }, { 87619, 10, -4 }, { 87619, 10, -4 }, { 62619, 10, -4 }, { 76279, 10, -4 }, { 52619, 10, -4 }, { 82619, 10, -4 }, { 97619, 10, -4 }, { 46783, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 49889, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 936, 10, -2 }, { 2, 10, 0 }, { 43211, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 10226, 10, -3 }, { 45307, 10, -4 }, { 36655, 10, -4 }, { 35627, 10, -4 }, { 26976, 10, -4 }, { 29072, 10, -4 }, { 39019, 10, -4 }, { 75719, 10, -4 }, { 62869, 10, -4 }, { 62869, 10, -4 }, { 81542, 10, -4 }, { 88445, 10, -4 }, { 73695, 10, -4 }, { 66793, 10, -4 }, { 92368, 10, -4 }, { 92368, 10, -4 }, { 81419, 10, -4 }, { 58958, 10, -4 }, { 53589, 10, -4 }, { 87988, 10, -4 }, { 79519, 10, -4 }, { 77249, 10, -4 }, { 97619, 10, -4 }, { 103819, 10, -4 }, { 97619, 10, -4 }, { 48709, 10, -4 }, { 53715, 10, -4 }, { 55359, 10, -4 }, { 89614, 10, -4 }, { 97585, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 2246, 10, -3 }, { 2866, 10, -3 }, { 3486, 10, -3 }, { 3486, 10, -3 }, { 2866, 10, -3 }, { 2246, 10, -3 }, { 10536, 10, -3 }, { 107629, 10, -4 }, { 9916, 10, -3 }, { 50975, 10, -4 }, { 21307, 10, -4 }, { 24931, 10, -4 } }, y { { -63085, 10, -4 }, { -45291, 10, -4 }, { 19783, 10, -4 }, { 2463, 10, -4 }, { 4783, 10, -4 }, { -21987, 10, -4 }, { 45764, 10, -4 }, { 24783, 10, -4 }, { 3076, 10, -4 }, { -12844, 10, -4 }, { 28444, 10, -4 }, { 37104, 10, -4 }, { 28444, 10, -4 }, { 19783, 10, -4 }, { 45764, 10, -4 }, { 37104, 10, -4 }, { 54424, 10, -4 }, { 11123, 10, -4 }, { 14783, 10, -4 }, { 11123, 10, -4 }, { 63085, 10, -4 }, { 54424, 10, -4 }, { 1917, 10, -3 }, { 6123, 10, -4 }, { 16123, 10, -4 }, { -6429, 10, -4 }, { 1123, 10, -4 }, { 21123, 10, -4 }, { 14783, 10, -4 }, { 6123, 10, -4 }, { -13872, 10, -4 }, { 16123, 10, -4 }, { -8877, 10, -4 }, { 31123, 10, -4 }, { 19783, 10, -4 }, { -2365, 10, -3 }, { -28665, 10, -4 }, { -38612, 10, -4 }, { -43627, 10, -4 }, { -53405, 10, -4 }, { -54433, 10, -4 }, { 23074, 10, -4 }, { 41089, 10, -4 }, { 33119, 10, -4 }, { 22338, 10, -4 }, { 26323, 10, -4 }, { 5187, 10, -3 }, { 47885, 10, -4 }, { 33119, 10, -4 }, { 41089, 10, -4 }, { 54424, 10, -4 }, { 30983, 10, -4 }, { 21683, 10, -4 }, { 66185, 10, -4 }, { 68454, 10, -4 }, { 59985, 10, -4 }, { 48224, 10, -4 }, { 54424, 10, -4 }, { 60624, 10, -4 }, { 25064, 10, -4 }, { -11308, 10, -4 }, { -3509, 10, -4 }, { 10034, 10, -4 }, { 10034, 10, -4 }, { 3023, 10, -4 }, { 19223, 10, -4 }, { -8877, 10, -4 }, { -15077, 10, -4 }, { -8877, 10, -4 }, { 31123, 10, -4 }, { 37323, 10, -4 }, { 31123, 10, -4 }, { 14414, 10, -4 }, { 22883, 10, -4 }, { 25153, 10, -4 }, { -26162, 10, -4 }, { -41115, 10, -4 }, { -5802, 10, -3 } }, 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, 6, 6, 9, 9, 10, 14, 20, 23, 24, 24, 25, 27, 28, 30, 31, 36, 38, 39, 40 }, aid2 { 38, 41, 10, 37, 20, 24, 31, 8, 23, 25, 25, 27, 28, 30, 32, 32, 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 { 936, 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 10 }, { 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 '00000371F07BB800440000000000000000000000000162C480003C40 0000000000005801FE00001E06140000000DAEE1DE2632CDF35C1408AD03A4F24E008380A0272F 3068D839BE6EDA0A66FEE9D7B397318866F019E8C9C7BCD9E29EC0000240001200008000048000 240000000000000000'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 "ethyl 2-amino-3-[1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-4,7-dimethyl-indol -2-yl]-2-(1-isopropyl-4-piperidyl)-3-oxo-propanoate" }, { 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 "2-amino-3-[1-[[5-(5-chloro-2-thiophenyl)-3-isoxazolyl]meth yl]-4,7-dimethyl-2-indolyl]-3-oxo-2-(1-propan-2-yl-4-piperidinyl)propanoic acid ethyl 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 "ethyl 2-amino-3-[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-4,7-dimethyl indol-2-yl]-3-oxo-2-(1-propan-2-ylpiperidin-4-yl)propanoate" }, { 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 "ethyl 2-amino-3-[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-4,7-dimethyl indol-2-yl]-3-oxo-2-(1-propan-2-ylpiperidin-4-yl)propanoate" }, { 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 "ethyl 2-azanyl-3-[1-[[5-(5-chloranylthiophen-2-yl)-1,2-oxazol-3-yl]methyl]-4,7-dime thyl-indol-2-yl]-3-oxidanylidene-2-(1-propan-2-ylpiperidin-4-yl)propanoate" }, { 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 "2-amino-3-[1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl] -4,7-dimethyl-indol-2-yl]-2-(1-isopropyl-4-piperidyl)-3-keto-propionic acid ethyl 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/C31H37ClN4O4S/c1-6-39-30(38)31(33,21-11-13-35(14- 12-21)18(2)3)29(37)24-16-23-19(4)7-8-20(5)28(23)36(24)17-22-15-25(40-34-22)26- 9-10-27(32)41-26/h7-10,15-16,18,21H,6,11-14,17,33H2,1-5H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "OOPCUXPHMKUWLH-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 { 61, 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 "596.2224045" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C31H37ClN4O4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "597.2" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC(=O)C(C1CCN(CC1)C(C)C)(C(=O)C2=CC3=C(C=CC(=C3N2CC4=NOC (=C4)C5=CC=C(S5)Cl)C)C)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC(=O)C(C1CCN(CC1)C(C)C)(C(=O)C2=CC3=C(C=CC(=C3N2CC4=NOC (=C4)C5=CC=C(S5)Cl)C)C)N" }, { 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 { 132, 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 "596.2224045" } }, 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 } } }