PC-Compounds ::= { { id { id cid 16275313 }, 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 }, element { s, f, f, f, o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 17, 17, 17, 19, 20, 20, 21, 21, 22, 23, 23, 24 }, aid2 { 16, 25, 25, 25, 11, 14, 15, 16, 35, 8, 16, 36, 18, 37, 18, 22, 19, 22, 12, 15, 26, 13, 27, 28, 14, 29, 30, 31, 32, 33, 34, 18, 19, 20, 21, 23, 38, 24, 39, 25, 24, 40, 41 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 11, above 5, top 12, bottom 15, below 26, 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 }, conformers { { x { { 4666, 10, -3 }, { 72641, 10, -4 }, { 58981, 10, -4 }, { 68981, 10, -4 }, { 81777, 10, -4 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 72641, 10, -4 }, { 73686, 10, -4 }, { 83468, 10, -4 }, { 88468, 10, -4 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 55321, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 63981, 10, -4 }, { 72966, 10, -4 }, { 67486, 10, -4 }, { 73038, 10, -4 }, { 81552, 10, -4 }, { 89132, 10, -4 }, { 93484, 10, -4 }, { 92616, 10, -4 }, { 57875, 10, -4 }, { 6186, 10, -3 }, { 6935, 10, -3 }, { 6069, 10, -3 }, { 41291, 10, -4 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 } }, y { { -15818, 10, -4 }, { 39182, 10, -4 }, { 42842, 10, -4 }, { 25522, 10, -4 }, { -26751, 10, -4 }, { -15818, 10, -4 }, { -818, 10, -4 }, { 4182, 10, -4 }, { 19182, 10, -4 }, { 34182, 10, -4 }, { -30818, 10, -4 }, { -40763, 10, -4 }, { -42842, 10, -4 }, { -34182, 10, -4 }, { -25818, 10, -4 }, { -10818, 10, -4 }, { 19182, 10, -4 }, { 14182, 10, -4 }, { 29182, 10, -4 }, { 13835, 10, -4 }, { 34529, 10, -4 }, { 29182, 10, -4 }, { 18974, 10, -4 }, { 2939, 10, -3 }, { 34182, 10, -4 }, { -24626, 10, -4 }, { -40763, 10, -4 }, { -46929, 10, -4 }, { -48739, 10, -4 }, { -45364, 10, -4 }, { -37826, 10, -4 }, { -29574, 10, -4 }, { -24741, 10, -4 }, { -31644, 10, -4 }, { -12718, 10, -4 }, { 2282, 10, -4 }, { 1082, 10, -4 }, { 7636, 10, -4 }, { 40728, 10, -4 }, { 15853, 10, -4 }, { 32511, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 10, 10, 11, 17, 17, 17, 19, 20, 21, 23 }, aid2 { 18, 22, 19, 22, 15, 18, 19, 20, 21, 23, 24, 24 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 467, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 8 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 3 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371E073A1804000000000000000000000000001200000003C40 00000000000000B1F000001F04180000000C1CE19F1631F0F6EA1400A403266264008284292102 AB1DB8A03864988A28A2C0D9D18724087C9002D8C8279090020E00000000000200000000000000 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-(tetrahydrofuran-2-ylmethyl)-3-[[2-(trifluoromethyl)quin azolin-4-yl]amino]thiourea" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-(2-oxolanylmethyl)-3-[[2-(trifluoromethyl)-4-quinazoliny l]amino]thiourea" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-(oxolan-2-ylmethyl)-3-[[2-(trifluoromethyl)quinazolin-4- yl]amino]thiourea" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-(oxolan-2-ylmethyl)-3-[[2-(trifluoromethyl)quinazolin-4- yl]amino]thiourea" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-(oxolan-2-ylmethyl)-3-[[2-(trifluoromethyl)quinazolin-4- yl]amino]thiourea" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-(tetrahydrofurfuryl)-3-[[2-(trifluoromethyl)quinazolin-4 -yl]amino]thiourea" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C15H16F3N5OS/c16-15(17,18)13-20-11-6-2-1-5-10(11) 12(21-13)22-23-14(25)19-8-9-4-3-7-24-9/h1-2,5-6,9H,3-4,7-8H2,(H2,19,23,25)(H,2 0,21,22)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "GYUMQQYPTDNZQM-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 31, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "371.10276581" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C15H16F3N5OS" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "371.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CC(OC1)CNC(=S)NNC2=NC(=NC3=CC=CC=C32)C(F)(F)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CC(OC1)CNC(=S)NNC2=NC(=NC3=CC=CC=C32)C(F)(F)F" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 103, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "371.10276581" } }, count { heavy-atom 25, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }