PC-Compound ::= { id { id cid 20801195 }, 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 }, 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, 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, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 19, 19, 19, 20, 20, 20, 21, 22, 22, 23, 23, 25, 26, 26, 26, 27, 27, 28, 28, 29, 30, 30, 31, 32, 32, 32, 33, 33, 33, 34, 34, 35, 36, 36, 36, 37, 38, 38, 39, 39 }, aid2 { 40, 37, 40, 18, 24, 33, 24, 10, 35, 14, 15, 16, 11, 17, 18, 21, 22, 26, 29, 12, 13, 41, 15, 44, 45, 14, 42, 43, 46, 47, 48, 49, 19, 20, 50, 24, 51, 52, 21, 53, 54, 55, 56, 57, 58, 23, 25, 27, 25, 59, 28, 29, 60, 61, 30, 32, 31, 62, 34, 31, 63, 64, 65, 66, 67, 36, 68, 69, 35, 70, 37, 71, 72, 73, 38, 39, 74, 40, 75 }, order { 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, double, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, 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 }, conformers { { x { { 44034, 10, -4 }, { 4307, 10, -3 }, { 67619, 10, -4 }, { 62619, 10, -4 }, { 77619, 10, -4 }, { 29212, 10, -4 }, { 97619, 10, -4 }, { 67619, 10, -4 }, { 46783, 10, -4 }, { 33264, 10, -4 }, { 77619, 10, -4 }, { 82619, 10, -4 }, { 82619, 10, -4 }, { 92619, 10, -4 }, { 92619, 10, -4 }, { 107619, 10, -4 }, { 62619, 10, -4 }, { 62619, 10, -4 }, { 112619, 10, -4 }, { 112619, 10, -4 }, { 52619, 10, -4 }, { 3732, 10, -3 }, { 46783, 10, -4 }, { 67619, 10, -4 }, { 3732, 10, -3 }, { 49889, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 43211, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 67619, 10, -4 }, { 45307, 10, -4 }, { 36655, 10, -4 }, { 62619, 10, -4 }, { 35627, 10, -4 }, { 26976, 10, -4 }, { 29072, 10, -4 }, { 39019, 10, -4 }, { 74519, 10, -4 }, { 83695, 10, -4 }, { 76793, 10, -4 }, { 76793, 10, -4 }, { 83695, 10, -4 }, { 98445, 10, -4 }, { 91542, 10, -4 }, { 91542, 10, -4 }, { 98445, 10, -4 }, { 104519, 10, -4 }, { 57869, 10, -4 }, { 57869, 10, -4 }, { 107249, 10, -4 }, { 115719, 10, -4 }, { 117988, 10, -4 }, { 117988, 10, -4 }, { 115719, 10, -4 }, { 107249, 10, -4 }, { 48709, 10, -4 }, { 55359, 10, -4 }, { 53715, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 3486, 10, -3 }, { 2866, 10, -3 }, { 2246, 10, -3 }, { 72368, 10, -4 }, { 72368, 10, -4 }, { 50975, 10, -4 }, { 57249, 10, -4 }, { 59519, 10, -4 }, { 67988, 10, -4 }, { 21307, 10, -4 }, { 24931, 10, -4 } }, y { { 63085, 10, -4 }, { 45291, 10, -4 }, { -2463, 10, -4 }, { -45764, 10, -4 }, { -37104, 10, -4 }, { 21987, 10, -4 }, { -19783, 10, -4 }, { -19783, 10, -4 }, { -3076, 10, -4 }, { 12844, 10, -4 }, { -19783, 10, -4 }, { -28444, 10, -4 }, { -11123, 10, -4 }, { -11123, 10, -4 }, { -28444, 10, -4 }, { -19783, 10, -4 }, { -28444, 10, -4 }, { -11123, 10, -4 }, { -28444, 10, -4 }, { -11123, 10, -4 }, { -11123, 10, -4 }, { -6123, 10, -4 }, { -1917, 10, -3 }, { -37104, 10, -4 }, { -16123, 10, -4 }, { 6429, 10, -4 }, { -1123, 10, -4 }, { -21123, 10, -4 }, { 13872, 10, -4 }, { -6123, 10, -4 }, { -16123, 10, -4 }, { 8877, 10, -4 }, { -54424, 10, -4 }, { 2365, 10, -3 }, { 28665, 10, -4 }, { -63085, 10, -4 }, { 38612, 10, -4 }, { 43627, 10, -4 }, { 53405, 10, -4 }, { 54433, 10, -4 }, { -25153, 10, -4 }, { -5017, 10, -4 }, { -9003, 10, -4 }, { -30564, 10, -4 }, { -3455, 10, -3 }, { -9003, 10, -4 }, { -5017, 10, -4 }, { -3455, 10, -3 }, { -30564, 10, -4 }, { -25153, 10, -4 }, { -24458, 10, -4 }, { -32429, 10, -4 }, { -31544, 10, -4 }, { -33813, 10, -4 }, { -25344, 10, -4 }, { -14223, 10, -4 }, { -5754, 10, -4 }, { -8023, 10, -4 }, { -25064, 10, -4 }, { 3509, 10, -4 }, { 11308, 10, -4 }, { -27323, 10, -4 }, { -3023, 10, -4 }, { -19223, 10, -4 }, { 8877, 10, -4 }, { 15077, 10, -4 }, { 8877, 10, -4 }, { -5841, 10, -3 }, { -50439, 10, -4 }, { 26162, 10, -4 }, { -59985, 10, -4 }, { -68454, 10, -4 }, { -66185, 10, -4 }, { 41115, 10, -4 }, { 5802, 10, -3 } }, 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, 9, 9, 10, 21, 22, 22, 23, 25, 27, 28, 29, 30, 34, 37, 38, 39 }, aid2 { 37, 40, 10, 35, 21, 22, 29, 23, 25, 27, 25, 28, 30, 31, 34, 31, 35, 38, 39, 40 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.07.16" }, 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 { 875, 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 7 }, { 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 0 }, { 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 '00000371F07BB800440000000000000000000000000162C480003C4000 00000000005801FE00001E06040000000C2EE1DE2632CDF31C1408AD03A5F25E008380A0272F30 68D839BE6EDA0A66FAE1D7B397318866C619F8C9C7BC89C09E0000020000020000000004000004 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 "ethyl 2-[[1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-7-methyl-indole-2-carbony l]-(1-isopropyl-4-piperidyl)amino]acetate" }, { 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 "2-[[[1-[[5-(5-chloro-2-thiophenyl)-3-isoxazolyl]methyl]-7-me thyl-2-indolyl]-oxomethyl]-(1-propan-2-yl-4-piperidinyl)amino]acetic acid 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 "ethyl 2-[[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-7-methylindole-2-ca rbonyl]-(1-propan-2-ylpiperidin-4-yl)amino]acetate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "ethyl 2-[[1-[[5-(5-chloranylthiophen-2-yl)-1,2-oxazol-3-yl]methyl]-7-methyl-indol-2 -yl]carbonyl-(1-propan-2-ylpiperidin-4-yl)amino]ethanoate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "2-[[1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-7-methyl -indole-2-carbonyl]-(1-isopropyl-4-piperidyl)amino]acetic acid 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/C30H35ClN4O4S/c1-5-38-28(36)18-34(23-11-13-33(14-12 -23)19(2)3)30(37)24-15-21-8-6-7-20(4)29(21)35(24)17-22-16-25(39-32-22)26-9-10- 27(31)40-26/h6-10,15-16,19,23H,5,11-14,17-18H2,1-4H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "AZKKPVUCXDZBCR-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 { 63, 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 { 582206754, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C30H35ClN4O4S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 5831413, 10, -4 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CCOC(=O)CN(C1CCN(CC1)C(C)C)C(=O)C2=CC3=C(N2CC4=NOC(=C4)C5=CC =C(S5)Cl)C(=CC=C3)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CCOC(=O)CN(C1CCN(CC1)C(C)C)C(=O)C2=CC3=C(N2CC4=NOC(=C4)C5=CC =C(S5)Cl)C(=CC=C3)C" }, { 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 { 109, 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 { 582206754, 10, -6 } } }, count { heavy-atom 40, 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 1 } }