PC-Compound ::= { id { id cid 11273696 }, 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, 79, 80, 81, 82 }, element { cl, s, o, 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, 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, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 22, 23, 23, 24, 24, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 32, 32, 32, 33, 34, 35, 35, 36, 36, 37, 37, 39, 39, 40, 41, 42, 42, 43, 43 }, aid2 { 44, 41, 44, 21, 35, 36, 37, 38, 12, 40, 38, 16, 17, 18, 13, 21, 55, 22, 23, 26, 29, 30, 32, 33, 14, 15, 45, 16, 48, 49, 17, 46, 47, 52, 53, 50, 51, 19, 20, 54, 56, 57, 58, 59, 60, 61, 22, 24, 25, 27, 25, 62, 28, 33, 63, 64, 34, 65, 31, 66, 35, 67, 68, 36, 69, 70, 34, 38, 37, 71, 72, 39, 73, 74, 75, 76, 77, 78, 79, 40, 80, 41, 42, 43, 81, 44, 82 }, order { single, single, single, double, single, single, single, single, single, single, double, single, 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, double, double, single, single, single, single, single, single, single, double, 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, 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, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82 }, conformers { { x { { 104655, 10, -4 }, { 103692, 10, -4 }, { 128241, 10, -4 }, { 2, 10, 0 }, { 63301, 10, -4 }, { 89834, 10, -4 }, { 71962, 10, -4 }, { 158241, 10, -4 }, { 128241, 10, -4 }, { 107404, 10, -4 }, { 3732, 10, -3 }, { 93886, 10, -4 }, { 138241, 10, -4 }, { 143241, 10, -4 }, { 143241, 10, -4 }, { 153241, 10, -4 }, { 153241, 10, -4 }, { 168241, 10, -4 }, { 173241, 10, -4 }, { 173241, 10, -4 }, { 123241, 10, -4 }, { 113241, 10, -4 }, { 97942, 10, -4 }, { 107404, 10, -4 }, { 97942, 10, -4 }, { 110511, 10, -4 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 80622, 10, -4 }, { 45981, 10, -4 }, { 103833, 10, -4 }, { 80622, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 105929, 10, -4 }, { 97277, 10, -4 }, { 96249, 10, -4 }, { 87598, 10, -4 }, { 89694, 10, -4 }, { 9964, 10, -3 }, { 135141, 10, -4 }, { 137414, 10, -4 }, { 144317, 10, -4 }, { 144317, 10, -4 }, { 137414, 10, -4 }, { 152164, 10, -4 }, { 159067, 10, -4 }, { 159067, 10, -4 }, { 152164, 10, -4 }, { 165141, 10, -4 }, { 125141, 10, -4 }, { 167871, 10, -4 }, { 176341, 10, -4 }, { 17861, 10, -3 }, { 17861, 10, -3 }, { 176341, 10, -4 }, { 167871, 10, -4 }, { 109331, 10, -4 }, { 11598, 10, -3 }, { 114337, 10, -4 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 49966, 10, -4 }, { 41996, 10, -4 }, { 75252, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 50656, 10, -4 }, { 58626, 10, -4 }, { 111597, 10, -4 }, { 81929, 10, -4 }, { 85553, 10, -4 } }, y { { 49604, 10, -4 }, { 3181, 10, -3 }, { -15944, 10, -4 }, { -44604, 10, -4 }, { -29604, 10, -4 }, { 8506, 10, -4 }, { -44604, 10, -4 }, { -33264, 10, -4 }, { -33264, 10, -4 }, { -16557, 10, -4 }, { -34604, 10, -4 }, { -636, 10, -4 }, { -33264, 10, -4 }, { -24604, 10, -4 }, { -41924, 10, -4 }, { -24604, 10, -4 }, { -41924, 10, -4 }, { -33264, 10, -4 }, { -41924, 10, -4 }, { -24604, 10, -4 }, { -24604, 10, -4 }, { -24604, 10, -4 }, { -19604, 10, -4 }, { -32651, 10, -4 }, { -29604, 10, -4 }, { -7051, 10, -4 }, { -14604, 10, -4 }, { -34604, 10, -4 }, { -44604, 10, -4 }, { -29604, 10, -4 }, { -29604, 10, -4 }, { -29604, 10, -4 }, { 392, 10, -4 }, { -19604, 10, -4 }, { -49604, 10, -4 }, { -34604, 10, -4 }, { -34604, 10, -4 }, { -34604, 10, -4 }, { 1017, 10, -3 }, { 15184, 10, -4 }, { 25131, 10, -4 }, { 30146, 10, -4 }, { 39924, 10, -4 }, { 40952, 10, -4 }, { -38634, 10, -4 }, { -44045, 10, -4 }, { -4803, 10, -3 }, { -18498, 10, -4 }, { -22483, 10, -4 }, { -4803, 10, -3 }, { -44045, 10, -4 }, { -22483, 10, -4 }, { -18498, 10, -4 }, { -38634, 10, -4 }, { -38634, 10, -4 }, { -45024, 10, -4 }, { -47294, 10, -4 }, { -38824, 10, -4 }, { -27704, 10, -4 }, { -19235, 10, -4 }, { -21504, 10, -4 }, { -38544, 10, -4 }, { -9972, 10, -4 }, { -2172, 10, -4 }, { -8404, 10, -4 }, { -40804, 10, -4 }, { -5043, 10, -3 }, { -43527, 10, -4 }, { -24854, 10, -4 }, { -24854, 10, -4 }, { -24854, 10, -4 }, { -24854, 10, -4 }, { -16504, 10, -4 }, { -54353, 10, -4 }, { -54353, 10, -4 }, { -28778, 10, -4 }, { -35681, 10, -4 }, { -39353, 10, -4 }, { -39353, 10, -4 }, { 12681, 10, -4 }, { 27635, 10, -4 }, { 44539, 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, 6, 6, 10, 10, 12, 22, 23, 23, 24, 25, 27, 28, 31, 33, 39, 41, 42, 43 }, aid2 { 41, 44, 12, 40, 22, 23, 33, 24, 25, 27, 25, 28, 34, 31, 34, 39, 40, 42, 43, 44 } } } } } }, 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 { 967, 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 9 }, { 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 11 }, { 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 '00000371F07FB800440000000000000000000000000162C480003C5880 00000000005801FE00001E06140000000C2EE1DE2632CDF3DC1408AD03A5F25E008380A0272F30 68D8B9BE6EDA0A66FAE1F7BB97318866D619F8E9C7BCD9E39E0800020000020000100004000004 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 "2-morpholinoethyl 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 2-(4-morpholinyl)ethyl ester" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "2-morpholin-4-ylethyl 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 "2-morpholin-4-ylethyl 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 2-morpholinoethyl 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/C32H38ClN5O5S/c1-21(2)37-9-7-24(8-10-37)34-31(39)27 -18-23-17-22(32(40)42-16-13-36-11-14-41-15-12-36)3-4-26(23)38(27)20-25-19-28(4 3-35-25)29-5-6-30(33)44-29/h3-6,17-19,21,24H,7-16,20H2,1-2H3,(H,34,39)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "ZQZYBLQHYVZZIJ-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 { 49, 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 { 639228218, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C32H38ClN5O5S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 64019262, 10, -5 } }, { 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)OCCN6CCOCC6" }, { 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)OCCN6CCOCC6" }, { 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 { 13, 10, 1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 639228218, 10, -6 } } }, count { heavy-atom 44, 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 2 } }