PC-Compounds ::= { { id { id cid 16238482 }, 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 }, element { cl, s, f, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26 }, aid2 { 50, 15, 27, 21, 11, 12, 13, 8, 15, 39, 15, 21, 42, 9, 10, 28, 11, 29, 30, 12, 31, 32, 33, 34, 35, 36, 14, 37, 38, 16, 17, 18, 40, 19, 41, 20, 43, 20, 44, 45, 22, 23, 24, 25, 46, 26, 47, 27, 48, 27, 49 }, order { single, double, 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, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { 827, 10, -2 }, { 48671, 10, -4 }, { 48671, 10, -4 }, { 57331, 10, -4 }, { 3135, 10, -3 }, { 3135, 10, -3 }, { 4001, 10, -3 }, { 3135, 10, -3 }, { 2269, 10, -3 }, { 4001, 10, -3 }, { 2269, 10, -3 }, { 4001, 10, -3 }, { 3135, 10, -3 }, { 2269, 10, -3 }, { 4001, 10, -3 }, { 1403, 10, -3 }, { 2269, 10, -3 }, { 5369, 10, -4 }, { 1403, 10, -3 }, { 5369, 10, -4 }, { 48671, 10, -4 }, { 48671, 10, -4 }, { 57331, 10, -4 }, { 4001, 10, -3 }, { 57331, 10, -4 }, { 4001, 10, -3 }, { 48671, 10, -4 }, { 3672, 10, -3 }, { 20569, 10, -4 }, { 16584, 10, -4 }, { 46116, 10, -4 }, { 42131, 10, -4 }, { 16584, 10, -4 }, { 20569, 10, -4 }, { 42131, 10, -4 }, { 46116, 10, -4 }, { 33471, 10, -4 }, { 37456, 10, -4 }, { 25981, 10, -4 }, { 1403, 10, -3 }, { 28059, 10, -4 }, { 34641, 10, -4 }, { 0, 10, 0 }, { 1403, 10, -3 }, { 0, 10, 0 }, { 627, 10, -2 }, { 34641, 10, -4 }, { 627, 10, -2 }, { 34641, 10, -4 }, { 927, 10, -2 } }, y { { 606, 10, -2 }, { 662, 10, -2 }, { 1262, 10, -2 }, { 812, 10, -2 }, { 362, 10, -2 }, { 662, 10, -2 }, { 812, 10, -2 }, { 562, 10, -2 }, { 512, 10, -2 }, { 512, 10, -2 }, { 412, 10, -2 }, { 412, 10, -2 }, { 262, 10, -2 }, { 212, 10, -2 }, { 712, 10, -2 }, { 262, 10, -2 }, { 112, 10, -2 }, { 212, 10, -2 }, { 62, 10, -2 }, { 112, 10, -2 }, { 862, 10, -2 }, { 962, 10, -2 }, { 1012, 10, -2 }, { 1012, 10, -2 }, { 1112, 10, -2 }, { 1112, 10, -2 }, { 1162, 10, -2 }, { 593, 10, -2 }, { 57026, 10, -4 }, { 50123, 10, -4 }, { 50123, 10, -4 }, { 57026, 10, -4 }, { 42277, 10, -4 }, { 35374, 10, -4 }, { 35374, 10, -4 }, { 42277, 10, -4 }, { 20374, 10, -4 }, { 27277, 10, -4 }, { 693, 10, -2 }, { 324, 10, -2 }, { 81, 10, -2 }, { 843, 10, -2 }, { 243, 10, -2 }, { 0, 10, 0 }, { 81, 10, -2 }, { 981, 10, -2 }, { 981, 10, -2 }, { 1143, 10, -2 }, { 1143, 10, -2 }, { 606, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 14, 14, 16, 17, 18, 19, 22, 22, 23, 24, 25, 26 }, aid2 { 16, 17, 18, 19, 20, 20, 23, 24, 25, 26, 27, 27 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 468, 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 "2021.10.14" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, value binary '00000371E07B21004400000000000000000000000000000000003C60 80000000000000014000001F04100000000C28C1980C310083C000008C02215210008200002400 090888810804C888203280D5118421086891028889871888008E00000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[(1-benzyl-4-piperidyl)carbamothioyl]-4-fluoro-benzamide ;hydrochloride" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-fluoro-N-[[[1-(phenylmethyl)-4-piperidinyl]amino]-sulfan ylidenemethyl]benzamide;hydrochloride" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[(1-benzylpiperidin-4-yl)carbamothioyl]-4-fluorob enzamide;hydrochloride" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[(1-benzylpiperidin-4-yl)carbamothioyl]-4-fluorobenzamid e;hydrochloride" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-fluoranyl-N-[[1-(phenylmethyl)piperidin-4-yl]carbamothio yl]benzamide;hydrochloride" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[(1-benzyl-4-piperidyl)thiocarbamoyl]-4-fluoro-benzamide ;hydrochloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C20H22FN3OS.ClH/c21-17-8-6-16(7-9-17)19(25)23-20( 26)22-18-10-12-24(13-11-18)14-15-4-2-1-3-5-15;/h1-9,18H,10-14H2,(H2,22,23,25,2 6);1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "VXFPFOHFVOKWBN-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "407.1234394" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C20H23ClFN3OS" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "407.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CN(CCC1NC(=S)NC(=O)C2=CC=C(C=C2)F)CC3=CC=CC=C3.Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CN(CCC1NC(=S)NC(=O)C2=CC=C(C=C2)F)CC3=CC=CC=C3.Cl" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 765, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "407.1234394" } }, count { heavy-atom 27, 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 2, tautomers -1 } } }