PC-Compound ::= { id { id cid 4085999 }, 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 }, element { s, s, f, o, o, o, 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, 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, 1, 1, 1, 2, 2, 3, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 30, 30, 31, 31, 32, 32, 32, 33, 34, 34, 35, 35 }, aid2 { 4, 5, 7, 14, 23, 33, 36, 15, 10, 13, 15, 18, 19, 16, 27, 11, 12, 37, 12, 40, 41, 38, 39, 15, 42, 43, 16, 17, 20, 21, 44, 23, 45, 46, 24, 47, 48, 22, 25, 22, 49, 50, 26, 29, 30, 28, 51, 31, 32, 28, 52, 53, 34, 54, 35, 55, 33, 56, 57, 58, 59, 60, 36, 61, 36, 62 }, order { double, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, 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 }, conformers { { x { { 3866, 10, -3 }, { 74347, 10, -4 }, { 2134, 10, -3 }, { 2866, 10, -3 }, { 4866, 10, -3 }, { 3866, 10, -3 }, { 3866, 10, -3 }, { 55981, 10, -4 }, { 5626, 10, -3 }, { 3, 10, 0 }, { 2, 10, 0 }, { 25, 10, -1 }, { 4732, 10, -3 }, { 3866, 10, -3 }, { 4732, 10, -3 }, { 4732, 10, -3 }, { 3, 10, 0 }, { 64641, 10, -4 }, { 55981, 10, -4 }, { 4732, 10, -3 }, { 3, 10, 0 }, { 3866, 10, -3 }, { 73301, 10, -4 }, { 4732, 10, -3 }, { 5626, 10, -3 }, { 82437, 10, -4 }, { 65321, 10, -4 }, { 65321, 10, -4 }, { 3866, 10, -3 }, { 4732, 10, -3 }, { 89128, 10, -4 }, { 84516, 10, -4 }, { 84128, 10, -4 }, { 3, 10, 0 }, { 3866, 10, -3 }, { 3, 10, 0 }, { 28395, 10, -4 }, { 2025, 10, -3 }, { 2975, 10, -3 }, { 18923, 10, -4 }, { 14174, 10, -4 }, { 53426, 10, -4 }, { 49441, 10, -4 }, { 24631, 10, -4 }, { 68626, 10, -4 }, { 60656, 10, -4 }, { 58101, 10, -4 }, { 62087, 10, -4 }, { 24631, 10, -4 }, { 3866, 10, -3 }, { 56188, 10, -4 }, { 70678, 10, -4 }, { 70678, 10, -4 }, { 3866, 10, -3 }, { 5269, 10, -3 }, { 95294, 10, -4 }, { 9058, 10, -3 }, { 85805, 10, -4 }, { 78451, 10, -4 }, { 8665, 10, -3 }, { 24631, 10, -4 }, { 3866, 10, -3 } }, y { { 14827, 10, -4 }, { -25118, 10, -4 }, { -45173, 10, -4 }, { 14827, 10, -4 }, { 14827, 10, -4 }, { -15173, 10, -4 }, { 4827, 10, -4 }, { -15173, 10, -4 }, { 2448, 10, -3 }, { -173, 10, -4 }, { -173, 10, -4 }, { -8834, 10, -4 }, { -173, 10, -4 }, { 24827, 10, -4 }, { -10173, 10, -4 }, { 29827, 10, -4 }, { 29827, 10, -4 }, { -10173, 10, -4 }, { -25173, 10, -4 }, { 39827, 10, -4 }, { 39827, 10, -4 }, { 44827, 10, -4 }, { -15173, 10, -4 }, { -30173, 10, -4 }, { 45173, 10, -4 }, { -11106, 10, -4 }, { 29618, 10, -4 }, { 40035, 10, -4 }, { -25173, 10, -4 }, { -40173, 10, -4 }, { -18537, 10, -4 }, { -1324, 10, -4 }, { -27198, 10, -4 }, { -30173, 10, -4 }, { -45173, 10, -4 }, { -40173, 10, -4 }, { 5815, 10, -4 }, { -12819, 10, -4 }, { -12819, 10, -4 }, { 5933, 10, -4 }, { -2294, 10, -4 }, { -125, 10, -3 }, { 5653, 10, -4 }, { 26727, 10, -4 }, { -5424, 10, -4 }, { -5424, 10, -4 }, { -30999, 10, -4 }, { -24097, 10, -4 }, { 42927, 10, -4 }, { 51027, 10, -4 }, { 51373, 10, -4 }, { 26498, 10, -4 }, { 43156, 10, -4 }, { -18973, 10, -4 }, { -43273, 10, -4 }, { -17889, 10, -4 }, { -2614, 10, -4 }, { 474, 10, -3 }, { -35, 10, -4 }, { -32862, 10, -4 }, { -27073, 10, -4 }, { -51373, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 9, 9, 14, 14, 16, 17, 20, 20, 21, 23, 24, 24, 25, 26, 27, 29, 30, 31, 34, 35 }, aid2 { 23, 33, 16, 27, 16, 17, 20, 21, 22, 25, 22, 26, 29, 30, 28, 31, 28, 34, 35, 33, 36, 36 } } } } } }, 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 { 857, 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 9 }, { 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 '00000371E07B31006000000000000000000018000001200000003C6080 000000000000B1FC00001F04004000000C28C5DE0CBEC1F308100AAC0335775470C380B0310A30 48D83CB864980860E2E091B1942008608600E8C8071080800E0000008000020100000001000004 0200000000000000'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-[cyclopropyl(8-quinolylsulfonyl)amino]-N-[(4-fluorophenyl) methyl]-N-[(3-methyl-2-thienyl)methyl]acetamide" }, { 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-[cyclopropyl(8-quinolinylsulfonyl)amino]-N-[(4-fluoropheny l)methyl]-N-[(3-methyl-2-thiophenyl)methyl]acetamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "2-[cyclopropyl(quinolin-8-ylsulfonyl)amino]-N-[(4-fluorophen yl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "2-[cyclopropyl(quinolin-8-ylsulfonyl)amino]-N-[(4-fluorophen yl)methyl]-N-[(3-methylthiophen-2-yl)methyl]ethanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "2-[cyclopropyl(8-quinolylsulfonyl)amino]-N-(4-fluorobenzyl)- N-[(3-methyl-2-thienyl)methyl]acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "InChI=1S/C27H26FN3O3S2/c1-19-13-15-35-24(19)17-30(16-20-7-9- 22(28)10-8-20)26(32)18-31(23-11-12-23)36(33,34)25-6-2-4-21-5-3-14-29-27(21)25/ h2-10,13-15,23H,11-12,16-18H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "DWPMHRRASWJTKM-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 { 46, 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 { 523139962, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C27H26FN3O3S2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 523642043, 10, -6 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CC1=C(SC=C1)CN(CC2=CC=C(C=C2)F)C(=O)CN(C3CC3)S(=O)(=O)C4=CC= CC5=C4N=CC=C5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CC1=C(SC=C1)CN(CC2=CC=C(C=C2)F)C(=O)CN(C3CC3)S(=O)(=O)C4=CC= CC5=C4N=CC=C5" }, { 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 { 107, 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 { 523139962, 10, -6 } } }, count { heavy-atom 36, 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 } }