PC-Compound ::= { id { id cid 11365511 }, 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 }, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 6, 7, 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, 21, 21, 21, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 30, 31, 31, 32, 32, 33, 33, 34, 35, 37, 37, 38, 39, 40, 40, 41, 41 }, aid2 { 42, 39, 42, 24, 26, 20, 27, 36, 36, 11, 38, 15, 16, 17, 12, 20, 53, 22, 25, 30, 35, 13, 14, 43, 15, 44, 45, 16, 46, 47, 48, 49, 50, 51, 18, 19, 52, 54, 55, 56, 57, 58, 59, 22, 23, 24, 27, 60, 28, 26, 61, 62, 63, 64, 29, 32, 65, 66, 67, 68, 29, 69, 31, 35, 70, 71, 33, 72, 34, 73, 34, 36, 74, 37, 38, 75, 39, 40, 41, 76, 42, 77 }, order { single, single, single, single, single, double, single, single, 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, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, double, single, single, double, single } }, stereo { tetrahedral { center 21, above 23, top 24, bottom 27, below 60, 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 }, conformers { { x { { 72861, 10, -4 }, { 77444, 10, -4 }, { 2, 10, 0 }, { 118087, 10, -4 }, { 53147, 10, -4 }, { 61808, 10, -4 }, { 7968, 10, -3 }, { 148087, 10, -4 }, { 118087, 10, -4 }, { 9725, 10, -3 }, { 83732, 10, -4 }, { 128087, 10, -4 }, { 133087, 10, -4 }, { 133087, 10, -4 }, { 143087, 10, -4 }, { 143087, 10, -4 }, { 158087, 10, -4 }, { 163087, 10, -4 }, { 163087, 10, -4 }, { 113087, 10, -4 }, { 35827, 10, -4 }, { 103087, 10, -4 }, { 34782, 10, -4 }, { 26691, 10, -4 }, { 87788, 10, -4 }, { 25, 10, -1 }, { 44487, 10, -4 }, { 9725, 10, -3 }, { 87788, 10, -4 }, { 100357, 10, -4 }, { 79128, 10, -4 }, { 79128, 10, -4 }, { 70468, 10, -4 }, { 70468, 10, -4 }, { 93679, 10, -4 }, { 61808, 10, -4 }, { 95775, 10, -4 }, { 87123, 10, -4 }, { 86095, 10, -4 }, { 93538, 10, -4 }, { 89486, 10, -4 }, { 7954, 10, -3 }, { 124987, 10, -4 }, { 134163, 10, -4 }, { 12726, 10, -3 }, { 12726, 10, -3 }, { 134163, 10, -4 }, { 148913, 10, -4 }, { 14201, 10, -3 }, { 14201, 10, -3 }, { 148913, 10, -4 }, { 164287, 10, -4 }, { 114987, 10, -4 }, { 157717, 10, -4 }, { 166187, 10, -4 }, { 168456, 10, -4 }, { 168456, 10, -4 }, { 166187, 10, -4 }, { 157717, 10, -4 }, { 41026, 10, -4 }, { 40982, 10, -4 }, { 3543, 10, -3 }, { 21675, 10, -4 }, { 29791, 10, -4 }, { 26916, 10, -4 }, { 19336, 10, -4 }, { 40502, 10, -4 }, { 48472, 10, -4 }, { 99177, 10, -4 }, { 105826, 10, -4 }, { 104183, 10, -4 }, { 79128, 10, -4 }, { 79128, 10, -4 }, { 65098, 10, -4 }, { 101443, 10, -4 }, { 996, 10, -2 }, { 92596, 10, -4 } }, y { { 45986, 10, -4 }, { 28765, 10, -4 }, { -27622, 10, -4 }, { -17325, 10, -4 }, { -30986, 10, -4 }, { -45986, 10, -4 }, { 7124, 10, -4 }, { -34646, 10, -4 }, { -34646, 10, -4 }, { -17938, 10, -4 }, { -2018, 10, -4 }, { -34646, 10, -4 }, { -25986, 10, -4 }, { -43306, 10, -4 }, { -25986, 10, -4 }, { -43306, 10, -4 }, { -34646, 10, -4 }, { -43306, 10, -4 }, { -25986, 10, -4 }, { -25986, 10, -4 }, { -30986, 10, -4 }, { -25986, 10, -4 }, { -2104, 10, -3 }, { -35053, 10, -4 }, { -20986, 10, -4 }, { -18961, 10, -4 }, { -35986, 10, -4 }, { -34033, 10, -4 }, { -30986, 10, -4 }, { -8433, 10, -4 }, { -35986, 10, -4 }, { -15986, 10, -4 }, { -30986, 10, -4 }, { -20986, 10, -4 }, { -99, 10, -3 }, { -35986, 10, -4 }, { 8788, 10, -4 }, { 13803, 10, -4 }, { 2375, 10, -3 }, { 30428, 10, -4 }, { 39571, 10, -4 }, { 38543, 10, -4 }, { -29276, 10, -4 }, { -1988, 10, -3 }, { -23865, 10, -4 }, { -45427, 10, -4 }, { -49412, 10, -4 }, { -23865, 10, -4 }, { -1988, 10, -3 }, { -49412, 10, -4 }, { -45427, 10, -4 }, { -34646, 10, -4 }, { -40015, 10, -4 }, { -46406, 10, -4 }, { -48675, 10, -4 }, { -40206, 10, -4 }, { -29086, 10, -4 }, { -20616, 10, -4 }, { -22886, 10, -4 }, { -27609, 10, -4 }, { -2104, 10, -3 }, { -14874, 10, -4 }, { -38697, 10, -4 }, { -40422, 10, -4 }, { -13065, 10, -4 }, { -1644, 10, -3 }, { -40735, 10, -4 }, { -40735, 10, -4 }, { -39926, 10, -4 }, { -11353, 10, -4 }, { -3554, 10, -4 }, { -42186, 10, -4 }, { -9786, 10, -4 }, { -17886, 10, -4 }, { 113, 10, -2 }, { 29129, 10, -4 }, { 44935, 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, 7, 7, 10, 10, 11, 21, 22, 25, 25, 28, 29, 31, 32, 33, 35, 37, 39, 40, 41 }, aid2 { 39, 42, 11, 38, 22, 25, 35, 27, 28, 29, 32, 29, 31, 33, 34, 34, 37, 38, 40, 41, 42 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 939, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 8 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 10 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value binary '00000371F07BB800440000000000000000000000000162C489003C4000 00000000005801FE00001E06140000000D2EE1DE2632CDF3DC1408AD03A5F25E008380A0272F30 68D8B9BE6EDA0866FAE1F7BB96318867D619E8E9C7FCD9E39E0800020000020000100004000004 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "tetrahydrofuran-3-ylmethyl 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 "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, 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-oxolanylmethyl ester" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "oxolan-3-ylmethyl 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 "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "oxolan-3-ylmethyl 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 "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-2-[(1-isopro pyl-4-piperidyl)carbamoyl]indole-5-carboxylic acid tetrahydrofuran-3-ylmethyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "InChI=1S/C31H35ClN4O5S/c1-19(2)35-10-7-23(8-11-35)33-30(37)2 6-14-22-13-21(31(38)40-18-20-9-12-39-17-20)3-4-25(22)36(26)16-24-15-27(41-34-2 4)28-5-6-29(32)42-28/h3-6,13-15,19-20,23H,7-12,16-18H2,1-2H3,(H,33,37)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "ZIEDYTKLIGCRQD-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { 55, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 610201669, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C31H35ClN4O5S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 6111514, 10, -4 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CC(C)N1CCC(CC1)NC(=O)C2=CC3=C(N2CC4=NOC(=C4)C5=CC=C(S5)Cl)C= CC(=C3)C(=O)OCC6CCOC6" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CC(C)N1CCC(CC1)NC(=O)C2=CC3=C(N2CC4=NOC(=C4)C5=CC=C(S5)Cl)C= CC(=C3)C(=O)OCC6CCOC6" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 127, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 610201669, 10, -6 } } }, count { heavy-atom 42, 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 2 } }