PC-Compounds ::= { { id { id cid 1022940 }, 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, 63, 64, 65 }, element { 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, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 21, 21, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31, 31, 32, 32, 32, 33, 34, 34, 34 }, aid2 { 14, 23, 33, 22, 10, 11, 12, 7, 14, 46, 17, 22, 52, 8, 9, 35, 10, 36, 37, 11, 38, 39, 40, 41, 42, 43, 13, 44, 45, 15, 16, 17, 18, 47, 19, 48, 21, 20, 49, 20, 50, 51, 23, 53, 24, 28, 25, 27, 26, 54, 29, 32, 30, 55, 31, 56, 30, 34, 57, 33, 61, 58, 59, 60, 65, 62, 63, 64 }, order { double, 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, single, single, single, double, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, double, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { planar { left 17, ltop 6, lbottom 14, right 21, rtop 23, rbottom 53, parity any, type planar } }, 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, 63, 64, 65 }, conformers { { x { { 54641, 10, -4 }, { 2923, 10, -3 }, { 2866, 10, -3 }, { 89282, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 54641, 10, -4 }, { 115263, 10, -4 }, { 106603, 10, -4 }, { 45981, 10, -4 }, { 123923, 10, -4 }, { 115263, 10, -4 }, { 123923, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 45411, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 4232, 10, -3 }, { 2, 10, 0 }, { 3232, 10, -3 }, { 3732, 10, -3 }, { 66592, 10, -4 }, { 69841, 10, -4 }, { 65856, 10, -4 }, { 76636, 10, -4 }, { 84607, 10, -4 }, { 84607, 10, -4 }, { 76636, 10, -4 }, { 91403, 10, -4 }, { 95388, 10, -4 }, { 101928, 10, -4 }, { 93957, 10, -4 }, { 63301, 10, -4 }, { 115263, 10, -4 }, { 101233, 10, -4 }, { 129292, 10, -4 }, { 115263, 10, -4 }, { 129292, 10, -4 }, { 5135, 10, -3 }, { 31951, 10, -4 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 51307, 10, -4 }, { 5135, 10, -3 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 45965, 10, -4 }, { 3112, 10, -3 }, { 3732, 10, -3 }, { 4352, 10, -3 }, { 28676, 10, -4 } }, y { { 27306, 10, -4 }, { 33184, 10, -4 }, { 2306, 10, -4 }, { 27306, 10, -4 }, { 12306, 10, -4 }, { 2306, 10, -4 }, { 17306, 10, -4 }, { 27306, 10, -4 }, { 12306, 10, -4 }, { 32306, 10, -4 }, { 17306, 10, -4 }, { 32306, 10, -4 }, { 27306, 10, -4 }, { 17306, 10, -4 }, { 32306, 10, -4 }, { 17306, 10, -4 }, { 12306, 10, -4 }, { 27306, 10, -4 }, { 12306, 10, -4 }, { 17306, 10, -4 }, { 17306, 10, -4 }, { -2694, 10, -4 }, { 27306, 10, -4 }, { -12694, 10, -4 }, { -17694, 10, -4 }, { -27694, 10, -4 }, { -17694, 10, -4 }, { 33184, 10, -4 }, { -32694, 10, -4 }, { -27694, 10, -4 }, { 42694, 10, -4 }, { -32694, 10, -4 }, { 42694, 10, -4 }, { -42694, 10, -4 }, { 20406, 10, -4 }, { 33132, 10, -4 }, { 26229, 10, -4 }, { 7556, 10, -4 }, { 7556, 10, -4 }, { 37055, 10, -4 }, { 37055, 10, -4 }, { 1148, 10, -3 }, { 18382, 10, -4 }, { 37055, 10, -4 }, { 37055, 10, -4 }, { 6106, 10, -4 }, { 38506, 10, -4 }, { 14206, 10, -4 }, { 30406, 10, -4 }, { 6106, 10, -4 }, { 14206, 10, -4 }, { -794, 10, -4 }, { 14206, 10, -4 }, { -14594, 10, -4 }, { -14594, 10, -4 }, { 31268, 10, -4 }, { -30794, 10, -4 }, { -27325, 10, -4 }, { -35794, 10, -4 }, { -38064, 10, -4 }, { 4771, 10, -3 }, { -42694, 10, -4 }, { -48894, 10, -4 }, { -42694, 10, -4 }, { 4771, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 13, 13, 15, 16, 17, 18, 19, 23, 24, 24, 25, 26, 27, 28, 29, 31 }, aid2 { 23, 33, 15, 16, 18, 19, 21, 20, 20, 28, 25, 27, 26, 29, 30, 31, 30, 33 } } } } } }, 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 { 71, 10, 1 } }, { 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 2 }, { 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 7 }, { 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 '00000371E07B30000000000000000000000000000001200000003C60 8000000000000001D000001E00100000000C2CE19806320483C004408802AD52D0008208002422 000888818E0CC80C663284F53B963928E4D61188A9C79888C08EC0000200001000008000040000 200000000000000000'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-[(1-benzyl-4-piperidyl)carbamoyl]-2-(2-furyl)vinyl]-3 ,4-dimethyl-benzamide" }, { 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 "N-[1-(2-furanyl)-3-oxo-3-[[1-(phenylmethyl)-4-piperidinyl] amino]prop-1-en-2-yl]-3,4-dimethylbenzamide" }, { 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-[3-[(1-benzylpiperidin-4-yl)amino]-1-(furan-2-yl) -3-oxoprop-1-en-2-yl]-3,4-dimethylbenzamide" }, { 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-[3-[(1-benzylpiperidin-4-yl)amino]-1-(furan-2-yl)-3-oxop rop-1-en-2-yl]-3,4-dimethylbenzamide" }, { 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 "N-[1-(furan-2-yl)-3-oxidanylidene-3-[[1-(phenylmethyl)pipe ridin-4-yl]amino]prop-1-en-2-yl]-3,4-dimethyl-benzamide" }, { 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-[(1-benzyl-4-piperidyl)carbamoyl]-2-(2-furyl)vinyl]-3 ,4-dimethyl-benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C28H31N3O3/c1-20-10-11-23(17-21(20)2)27(32)30-26( 18-25-9-6-16-34-25)28(33)29-24-12-14-31(15-13-24)19-22-7-4-3-5-8-22/h3-11,16-1 8,24H,12-15,19H2,1-2H3,(H,29,33)(H,30,32)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "IOSVYPREWBQPNZ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 46, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "457.23654186" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C28H31N3O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "457.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C(C=C(C=C1)C(=O)NC(=CC2=CC=CO2)C(=O)NC3CCN(CC3)CC4=CC= CC=C4)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C(C=C(C=C1)C(=O)NC(=CC2=CC=CO2)C(=O)NC3CCN(CC3)CC4=CC= CC=C4)C" }, { 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 { 746, 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 "457.23654186" } }, count { heavy-atom 34, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers -1 } } }