PC-Compound ::= { id { id cid 11250711 }, 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 }, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 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, 27, 28, 28, 28, 29, 29, 29, 30, 30, 31, 31, 33, 33, 33, 34, 34, 35, 36, 37, 37, 39, 39, 40, 41, 42, 42, 43, 43 }, aid2 { 44, 41, 44, 21, 37, 38, 32, 12, 40, 38, 16, 17, 18, 13, 21, 55, 22, 23, 26, 27, 32, 33, 35, 14, 15, 45, 17, 48, 49, 16, 46, 47, 50, 51, 52, 53, 19, 20, 54, 56, 57, 58, 59, 60, 61, 22, 24, 25, 30, 25, 62, 31, 35, 63, 64, 28, 65, 66, 29, 67, 68, 32, 69, 70, 36, 73, 34, 74, 37, 71, 72, 36, 38, 39, 75, 76, 77, 40, 78, 41, 42, 43, 79, 44, 80 }, order { single, single, single, double, single, single, double, 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, single, single, single, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 103162, 10, -4 }, { 102198, 10, -4 }, { 126747, 10, -4 }, { 61808, 10, -4 }, { 24612, 10, -4 }, { 8834, 10, -3 }, { 70468, 10, -4 }, { 156747, 10, -4 }, { 126747, 10, -4 }, { 105911, 10, -4 }, { 35827, 10, -4 }, { 92392, 10, -4 }, { 136747, 10, -4 }, { 141747, 10, -4 }, { 141747, 10, -4 }, { 151747, 10, -4 }, { 151747, 10, -4 }, { 166747, 10, -4 }, { 171747, 10, -4 }, { 171747, 10, -4 }, { 121747, 10, -4 }, { 111747, 10, -4 }, { 96448, 10, -4 }, { 105911, 10, -4 }, { 96448, 10, -4 }, { 109017, 10, -4 }, { 34782, 10, -4 }, { 25, 10, -1 }, { 2, 10, 0 }, { 87788, 10, -4 }, { 87788, 10, -4 }, { 26691, 10, -4 }, { 44487, 10, -4 }, { 79128, 10, -4 }, { 102339, 10, -4 }, { 79128, 10, -4 }, { 53147, 10, -4 }, { 70468, 10, -4 }, { 104435, 10, -4 }, { 95783, 10, -4 }, { 94755, 10, -4 }, { 86104, 10, -4 }, { 882, 10, -2 }, { 98147, 10, -4 }, { 133647, 10, -4 }, { 142823, 10, -4 }, { 135921, 10, -4 }, { 135921, 10, -4 }, { 142823, 10, -4 }, { 157573, 10, -4 }, { 15067, 10, -3 }, { 15067, 10, -3 }, { 157573, 10, -4 }, { 163647, 10, -4 }, { 123647, 10, -4 }, { 166377, 10, -4 }, { 174847, 10, -4 }, { 177116, 10, -4 }, { 177116, 10, -4 }, { 174847, 10, -4 }, { 166377, 10, -4 }, { 107837, 10, -4 }, { 114487, 10, -4 }, { 112843, 10, -4 }, { 3543, 10, -3 }, { 40982, 10, -4 }, { 19336, 10, -4 }, { 26916, 10, -4 }, { 15851, 10, -4 }, { 14984, 10, -4 }, { 48472, 10, -4 }, { 40502, 10, -4 }, { 87788, 10, -4 }, { 87788, 10, -4 }, { 73759, 10, -4 }, { 49162, 10, -4 }, { 57133, 10, -4 }, { 110103, 10, -4 }, { 80435, 10, -4 }, { 84059, 10, -4 } }, y { { 48116, 10, -4 }, { 30322, 10, -4 }, { -17432, 10, -4 }, { -31092, 10, -4 }, { -22243, 10, -4 }, { 7018, 10, -4 }, { -46092, 10, -4 }, { -34752, 10, -4 }, { -34752, 10, -4 }, { -18044, 10, -4 }, { -36092, 10, -4 }, { -2124, 10, -4 }, { -34752, 10, -4 }, { -43412, 10, -4 }, { -26092, 10, -4 }, { -26092, 10, -4 }, { -43412, 10, -4 }, { -34752, 10, -4 }, { -43412, 10, -4 }, { -26092, 10, -4 }, { -26092, 10, -4 }, { -26092, 10, -4 }, { -21092, 10, -4 }, { -34139, 10, -4 }, { -31092, 10, -4 }, { -8539, 10, -4 }, { -46037, 10, -4 }, { -48116, 10, -4 }, { -39456, 10, -4 }, { -16092, 10, -4 }, { -36092, 10, -4 }, { -32024, 10, -4 }, { -31092, 10, -4 }, { -31092, 10, -4 }, { -1096, 10, -4 }, { -21092, 10, -4 }, { -36092, 10, -4 }, { -36092, 10, -4 }, { 8682, 10, -4 }, { 13697, 10, -4 }, { 23644, 10, -4 }, { 28659, 10, -4 }, { 38436, 10, -4 }, { 39464, 10, -4 }, { -40121, 10, -4 }, { -19986, 10, -4 }, { -23971, 10, -4 }, { -45533, 10, -4 }, { -49518, 10, -4 }, { -23971, 10, -4 }, { -19986, 10, -4 }, { -49518, 10, -4 }, { -45533, 10, -4 }, { -40121, 10, -4 }, { -40121, 10, -4 }, { -46512, 10, -4 }, { -48782, 10, -4 }, { -40312, 10, -4 }, { -29192, 10, -4 }, { -20722, 10, -4 }, { -22992, 10, -4 }, { -40032, 10, -4 }, { -11459, 10, -4 }, { -366, 10, -3 }, { -52203, 10, -4 }, { -46037, 10, -4 }, { -50638, 10, -4 }, { -54013, 10, -4 }, { -34848, 10, -4 }, { -431, 10, -2 }, { -26342, 10, -4 }, { -26342, 10, -4 }, { -9892, 10, -4 }, { -42292, 10, -4 }, { -17992, 10, -4 }, { -40841, 10, -4 }, { -40841, 10, -4 }, { 11194, 10, -4 }, { 26147, 10, -4 }, { 43051, 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, 30, 31, 34, 35, 39, 41, 42, 43 }, aid2 { 41, 44, 12, 40, 22, 23, 35, 24, 25, 30, 25, 31, 36, 34, 36, 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 { 103, 10, 1 } }, { 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 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 '00000371F07FB800440000000000000000000000000162C589003C4000 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-(2-oxopyrrolidin-1-yl)ethyl 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-(2-oxo-1-pyrrolidinyl)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-(2-oxopyrrolidin-1-yl)ethyl 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-(2-oxidanylidenepyrrolidin-1-yl)ethyl 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-(2-ketopyrrolidino)ethyl 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/C32H36ClN5O5S/c1-20(2)36-12-9-23(10-13-36)34-31(40) 26-17-22-16-21(32(41)42-15-14-37-11-3-4-30(37)39)5-6-25(22)38(26)19-24-18-27(4 3-35-24)28-7-8-29(33)44-28/h5-8,16-18,20,23H,3-4,9-15,19H2,1-2H3,(H,34,40)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "TYDRBDYSNODSCJ-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 { 48, 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 { 637212568, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C32H36ClN5O5S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 63817674, 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)OCCN6CCCC6=O" }, { 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)OCCN6CCCC6=O" }, { 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 { 138, 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 { 637212568, 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 4 } }