PC-Compound ::= { id { id cid 4175603 }, 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 }, element { s, f, f, f, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 15, 16, 16, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 14, 19, 26, 26, 26, 17, 8, 9, 10, 13, 17, 40, 13, 14, 27, 12, 30, 31, 11, 28, 29, 12, 32, 33, 34, 35, 15, 36, 16, 37, 38, 39, 18, 41, 20, 19, 42, 43, 21, 22, 23, 44, 24, 45, 25, 46, 25, 47, 26 }, order { 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, double, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 6, top 13, bottom 14, below 27, parity any, type tetrahedral }, tetrahedral { center 13, above 7, top 8, bottom 15, below 36, 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 }, conformers { { x { { 26691, 10, -4 }, { 61808, 10, -4 }, { 71808, 10, -4 }, { 51808, 10, -4 }, { 70468, 10, -4 }, { 44487, 10, -4 }, { 53147, 10, -4 }, { 44487, 10, -4 }, { 36397, 10, -4 }, { 52577, 10, -4 }, { 49487, 10, -4 }, { 39487, 10, -4 }, { 53147, 10, -4 }, { 35827, 10, -4 }, { 61808, 10, -4 }, { 34782, 10, -4 }, { 61808, 10, -4 }, { 25, 10, -1 }, { 2, 10, 0 }, { 61808, 10, -4 }, { 70468, 10, -4 }, { 53147, 10, -4 }, { 70468, 10, -4 }, { 53147, 10, -4 }, { 61808, 10, -4 }, { 61808, 10, -4 }, { 49856, 10, -4 }, { 58241, 10, -4 }, { 55677, 10, -4 }, { 33297, 10, -4 }, { 30733, 10, -4 }, { 48839, 10, -4 }, { 55552, 10, -4 }, { 33422, 10, -4 }, { 40135, 10, -4 }, { 58517, 10, -4 }, { 58708, 10, -4 }, { 67177, 10, -4 }, { 64908, 10, -4 }, { 47778, 10, -4 }, { 39389, 10, -4 }, { 22478, 10, -4 }, { 13834, 10, -4 }, { 75837, 10, -4 }, { 47778, 10, -4 }, { 75837, 10, -4 }, { 47778, 10, -4 } }, y { { -21373, 10, -4 }, { 47694, 10, -4 }, { 37694, 10, -4 }, { 37694, 10, -4 }, { -7306, 10, -4 }, { -32306, 10, -4 }, { -7306, 10, -4 }, { -22306, 10, -4 }, { -38184, 10, -4 }, { -38184, 10, -4 }, { -47694, 10, -4 }, { -47694, 10, -4 }, { -17306, 10, -4 }, { -17306, 10, -4 }, { -22306, 10, -4 }, { -7361, 10, -4 }, { -2306, 10, -4 }, { -5281, 10, -4 }, { -13942, 10, -4 }, { 7694, 10, -4 }, { 12694, 10, -4 }, { 12694, 10, -4 }, { 22694, 10, -4 }, { 22694, 10, -4 }, { 27694, 10, -4 }, { 37694, 10, -4 }, { -25406, 10, -4 }, { -40705, 10, -4 }, { -32814, 10, -4 }, { -32814, 10, -4 }, { -40705, 10, -4 }, { -5386, 10, -3 }, { -48983, 10, -4 }, { -48983, 10, -4 }, { -5386, 10, -3 }, { -14206, 10, -4 }, { -27675, 10, -4 }, { -25406, 10, -4 }, { -16936, 10, -4 }, { -4206, 10, -4 }, { -3212, 10, -4 }, { 383, 10, -4 }, { -1459, 10, -3 }, { 9594, 10, -4 }, { 9594, 10, -4 }, { 25794, 10, -4 }, { 25794, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 8, 13, 14, 16, 18, 20, 20, 21, 22, 23, 24 }, aid2 { 14, 19, 14, 15, 16, 18, 19, 21, 22, 23, 24, 25, 25 } } } } } }, 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 { 474, 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 6 }, { 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 5 }, { 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 '00000371E07B2180400000000000000000000000000162400000300000 00000000000001C000001F04100000000C28C5D814B20183C000088C0221521000830080240810 4888990804C8086032A09511942108609600A889871888008E4000000000000000800000000000 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 "N-[1-methyl-2-pyrrolidin-1-yl-2-(2-thienyl)ethyl]-4-(trifluo romethyl)benzamide" }, { 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 "N-[1-(1-pyrrolidinyl)-1-thiophen-2-ylpropan-2-yl]-4-(trifluo romethyl)benzamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "N-(1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl)-4-(trifluor omethyl)benzamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "N-(1-pyrrolidin-1-yl-1-thiophen-2-yl-propan-2-yl)-4-(trifluo romethyl)benzamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "N-[1-methyl-2-pyrrolidino-2-(2-thienyl)ethyl]-4-(trifluorome thyl)benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "InChI=1S/C19H21F3N2OS/c1-13(17(16-5-4-12-26-16)24-10-2-3-11- 24)23-18(25)14-6-8-15(9-7-14)19(20,21)22/h4-9,12-13,17H,2-3,10-11H2,1H3,(H,23, 25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "OBFOYEVPUNNBPG-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 { 43, 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 { 382132669, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C19H21F3N2OS" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 38244305, 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(C1=CC=CS1)N2CCCC2)NC(=O)C3=CC=C(C=C3)C(F)(F)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CC(C(C1=CC=CS1)N2CCCC2)NC(=O)C3=CC=C(C=C3)C(F)(F)F" }, { 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 { 606, 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 { 382132669, 10, -6 } } }, count { heavy-atom 26, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }