PC-Compound ::= { id { id cid 3600855 }, 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 }, element { cl, s, f, f, f, 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, 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, 3, 4, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 26, 26, 27, 27, 28, 28, 28, 30, 32, 32, 32 }, aid2 { 29, 18, 31, 31, 31, 15, 16, 25, 32, 11, 12, 13, 14, 17, 18, 18, 22, 47, 14, 33, 34, 16, 37, 38, 15, 35, 36, 39, 40, 41, 42, 43, 44, 19, 45, 46, 20, 21, 23, 48, 24, 49, 26, 27, 25, 50, 25, 51, 29, 52, 30, 53, 29, 30, 31, 54, 55, 56, 57 }, order { 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, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, 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 }, conformers { { x { { 3732, 10, -3 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 64641, 10, -4 }, { 44641, 10, -4 }, { 2, 10, 0 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 49966, 10, -4 }, { 41996, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 50656, 10, -4 }, { 58626, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 78067, 10, -4 }, { 74082, 10, -4 }, { 49272, 10, -4 }, { 57932, 10, -4 }, { 85991, 10, -4 }, { 57932, 10, -4 }, { 85991, 10, -4 }, { 40611, 10, -4 }, { 68671, 10, -4 }, { 68671, 10, -4 }, { 77522, 10, -4 }, { 85991, 10, -4 }, { 83722, 10, -4 } }, y { { 375, 10, -2 }, { 75, 10, -2 }, { 575, 10, -2 }, { 475, 10, -2 }, { 475, 10, -2 }, { -225, 10, -2 }, { -525, 10, -2 }, { -125, 10, -2 }, { -75, 10, -2 }, { 75, 10, -2 }, { -75, 10, -2 }, { -75, 10, -2 }, { -225, 10, -2 }, { -125, 10, -2 }, { -275, 10, -2 }, { -125, 10, -2 }, { -125, 10, -2 }, { 25, 10, -2 }, { -225, 10, -2 }, { -275, 10, -2 }, { -275, 10, -2 }, { 175, 10, -2 }, { -375, 10, -2 }, { -375, 10, -2 }, { -425, 10, -2 }, { 225, 10, -2 }, { 225, 10, -2 }, { 375, 10, -2 }, { 325, 10, -2 }, { 325, 10, -2 }, { 475, 10, -2 }, { -575, 10, -2 }, { -2751, 10, -4 }, { -2751, 10, -4 }, { -28326, 10, -4 }, { -21423, 10, -4 }, { -2751, 10, -4 }, { -2751, 10, -4 }, { -1725, 10, -3 }, { -1725, 10, -3 }, { -3225, 10, -3 }, { -3225, 10, -3 }, { -6674, 10, -4 }, { -13577, 10, -4 }, { -13577, 10, -4 }, { -6674, 10, -4 }, { 44, 10, -2 }, { -244, 10, -2 }, { -244, 10, -2 }, { -406, 10, -2 }, { -406, 10, -2 }, { 194, 10, -2 }, { 194, 10, -2 }, { 356, 10, -2 }, { -62869, 10, -4 }, { -606, 10, -2 }, { -52131, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 19, 19, 20, 21, 22, 22, 23, 24, 26, 27, 28, 28 }, aid2 { 20, 21, 23, 24, 26, 27, 25, 25, 29, 30, 29, 30 } } } } } }, 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 { 587, 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 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 7 }, { 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 '00000371E07B31804400000000000000000000000000000000003C6080 000000000000014000001F06100000000C0EE1983633C683C00400840224424000820800212709 0888000E6E888E6622C5B39B9730286CD013D8E82790D0020E2800000002010000500000000402 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 "3-[3-chloro-4-(trifluoromethyl)phenyl]-1-[(4-methoxyphenyl)m ethyl]-1-(2-morpholinoethyl)thiourea" }, { 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 "3-[3-chloro-4-(trifluoromethyl)phenyl]-1-[(4-methoxyphenyl)m ethyl]-1-[2-(4-morpholinyl)ethyl]thiourea" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "3-[3-chloro-4-(trifluoromethyl)phenyl]-1-[(4-methoxyphenyl)m ethyl]-1-(2-morpholin-4-ylethyl)thiourea" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "3-[3-chloranyl-4-(trifluoromethyl)phenyl]-1-[(4-methoxypheny l)methyl]-1-(2-morpholin-4-ylethyl)thiourea" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "3-[3-chloro-4-(trifluoromethyl)phenyl]-1-(2-morpholinoethyl) -1-p-anisyl-thiourea" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "InChI=1S/C22H25ClF3N3O2S/c1-30-18-5-2-16(3-6-18)15-29(9-8-28 -10-12-31-13-11-28)21(32)27-17-4-7-19(20(23)14-17)22(24,25)26/h2-7,14H,8-13,15 H2,1H3,(H,27,32)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "HXZVKHBHMSGKNT-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 { 44, 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 { 48713081, 10, -5 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C22H25ClF3N3O2S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 48796601, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "COC1=CC=C(C=C1)CN(CCN2CCOCC2)C(=S)NC3=CC(=C(C=C3)C(F)(F)F)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "COC1=CC=C(C=C1)CN(CCN2CCOCC2)C(=S)NC3=CC(=C(C=C3)C(F)(F)F)Cl" }, { 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 { 691, 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 { 48713081, 10, -5 } } }, count { heavy-atom 32, 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 } }