PC-Compounds ::= { { id { id cid 3388249 }, 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 }, element { o, 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, 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, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 22, 23, 23, 24, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 12, 13, 15, 25, 30, 21, 8, 9, 10, 14, 15, 45, 16, 21, 46, 11, 31, 32, 12, 33, 34, 13, 35, 36, 14, 37, 38, 39, 40, 41, 42, 43, 44, 16, 19, 21, 22, 23, 20, 22, 26, 25, 47, 24, 27, 48, 24, 49, 50, 28, 51, 52, 53, 54, 55, 56, 29, 57, 30, 58, 59 }, order { single, single, 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, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 16, ltop 7, lbottom 15, right 19, rtop 25, rbottom 47, 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 }, conformers { { x { { 115263, 10, -4 }, { 54641, 10, -4 }, { 2923, 10, -3 }, { 2866, 10, -3 }, { 97942, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 89282, 10, -4 }, { 106603, 10, -4 }, { 97942, 10, -4 }, { 80622, 10, -4 }, { 115263, 10, -4 }, { 106603, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 45411, 10, -4 }, { 4232, 10, -3 }, { 3232, 10, -3 }, { 93267, 10, -4 }, { 85297, 10, -4 }, { 110588, 10, -4 }, { 102617, 10, -4 }, { 91836, 10, -4 }, { 95822, 10, -4 }, { 76636, 10, -4 }, { 84607, 10, -4 }, { 121369, 10, -4 }, { 117383, 10, -4 }, { 102617, 10, -4 }, { 110588, 10, -4 }, { 75947, 10, -4 }, { 67976, 10, -4 }, { 63301, 10, -4 }, { 5135, 10, -3 }, { 31951, 10, -4 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 3112, 10, -3 }, { 3732, 10, -3 }, { 4352, 10, -3 }, { 51307, 10, -4 }, { 45965, 10, -4 }, { 28676, 10, -4 } }, y { { 2306, 10, -4 }, { 27306, 10, -4 }, { 33184, 10, -4 }, { 2306, 10, -4 }, { 12306, 10, -4 }, { 12306, 10, -4 }, { 2306, 10, -4 }, { 17306, 10, -4 }, { 17306, 10, -4 }, { 2306, 10, -4 }, { 12306, 10, -4 }, { 12306, 10, -4 }, { -2694, 10, -4 }, { 17306, 10, -4 }, { 17306, 10, -4 }, { 12306, 10, -4 }, { -12694, 10, -4 }, { -27694, 10, -4 }, { 17306, 10, -4 }, { -32694, 10, -4 }, { -2694, 10, -4 }, { -17694, 10, -4 }, { -17694, 10, -4 }, { -27694, 10, -4 }, { 27306, 10, -4 }, { -32694, 10, -4 }, { -42694, 10, -4 }, { 33184, 10, -4 }, { 42694, 10, -4 }, { 42694, 10, -4 }, { 22055, 10, -4 }, { 22055, 10, -4 }, { 22055, 10, -4 }, { 22055, 10, -4 }, { 3382, 10, -4 }, { -352, 10, -3 }, { 7556, 10, -4 }, { 7556, 10, -4 }, { 11229, 10, -4 }, { 18132, 10, -4 }, { -7444, 10, -4 }, { -7444, 10, -4 }, { 22055, 10, -4 }, { 22055, 10, -4 }, { 6106, 10, -4 }, { -794, 10, -4 }, { 14206, 10, -4 }, { -14594, 10, -4 }, { -14594, 10, -4 }, { -30794, 10, -4 }, { -27325, 10, -4 }, { -35794, 10, -4 }, { -38064, 10, -4 }, { -42694, 10, -4 }, { -48894, 10, -4 }, { -42694, 10, -4 }, { 31268, 10, -4 }, { 4771, 10, -3 }, { 4771, 10, -3 } }, style { annotation { aromatic, aromatic, crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 16, 17, 17, 18, 18, 20, 23, 25, 28, 29 }, aid2 { 25, 30, 19, 22, 23, 20, 22, 24, 24, 28, 29, 30 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 603, 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 5 }, { 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 2 }, { 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 8 }, { 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 '00000371E07B38000000000000000000000000000001200000003C40 0000000000000001C000001E00100000000C0CE19806320483C004408802AD52D0008208002422 000888818E0CC80E663284F53B973928E4D61198A9C79888C08EC0000200001000008000040000 200000000000000000'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 "N-[2-(2-furyl)-1-(3-morpholinopropylcarbamoyl)vinyl]-3,4-d imethyl-benzamide" }, { 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 "N-[1-(2-furanyl)-3-[3-(4-morpholinyl)propylamino]-3-oxopro p-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 "2021.05.07" }, value sval "N-[1-(furan-2-yl)-3-(3-morpholin-4-ylpropylamino)-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 "2021.05.07" }, value sval "N-[1-(furan-2-yl)-3-(3-morpholin-4-ylpropylamino)-3-oxopro p-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 "2021.05.07" }, value sval "N-[1-(furan-2-yl)-3-(3-morpholin-4-ylpropylamino)-3-oxidan ylidene-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 "2021.05.07" }, value sval "N-[2-(2-furyl)-1-(3-morpholinopropylcarbamoyl)vinyl]-3,4-d imethyl-benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C23H29N3O4/c1-17-6-7-19(15-18(17)2)22(27)25-21(16 -20-5-3-12-30-20)23(28)24-8-4-9-26-10-13-29-14-11-26/h3,5-7,12,15-16H,4,8-11,1 3-14H2,1-2H3,(H,24,28)(H,25,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ABTQBSRACOOSFL-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 { 25, 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 "411.21580641" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H29N3O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "411.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C=C(C=C1)C(=O)NC(=CC2=CC=CO2)C(=O)NCCCN3CCOCC3)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C=C(C=C1)C(=O)NC(=CC2=CC=CO2)C(=O)NCCCN3CCOCC3)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 838, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "411.21580641" } }, count { heavy-atom 30, 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 } } }