PC-Compounds ::= { { id { id cid 56634410 }, 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 }, element { o, 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, 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, h }, charge { { aid 6, value 1 } } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 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, 16, 17, 17, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 28, 28, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 18, 19, 25, 28, 26, 29, 27, 30, 7, 9, 10, 13, 11, 12, 14, 15, 19, 14, 31, 32, 15, 33, 34, 16, 35, 36, 17, 37, 38, 18, 39, 40, 41, 42, 43, 44, 17, 45, 46, 47, 48, 49, 20, 21, 50, 22, 51, 23, 24, 26, 52, 25, 53, 27, 27, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, order { double, 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, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 20, ltop 19, lbottom 50, right 21, rtop 22, rbottom 51, 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 }, conformers { { x { { 57024, 10, -4 }, { 28364, 10, -4 }, { 63005, 10, -4 }, { 80326, 10, -4 }, { 80326, 10, -4 }, { 37024, 10, -4 }, { 32024, 10, -4 }, { 37024, 10, -4 }, { 28364, 10, -4 }, { 45685, 10, -4 }, { 22079, 10, -4 }, { 36092, 10, -4 }, { 42024, 10, -4 }, { 28364, 10, -4 }, { 45685, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 52024, 10, -4 }, { 37024, 10, -4 }, { 45685, 10, -4 }, { 45685, 10, -4 }, { 54345, 10, -4 }, { 63005, 10, -4 }, { 54345, 10, -4 }, { 63005, 10, -4 }, { 71665, 10, -4 }, { 71665, 10, -4 }, { 54345, 10, -4 }, { 80326, 10, -4 }, { 80326, 10, -4 }, { 22258, 10, -4 }, { 26244, 10, -4 }, { 47805, 10, -4 }, { 5179, 10, -3 }, { 22079, 10, -4 }, { 15913, 10, -4 }, { 39736, 10, -4 }, { 41461, 10, -4 }, { 36198, 10, -4 }, { 43101, 10, -4 }, { 26244, 10, -4 }, { 22258, 10, -4 }, { 5179, 10, -3 }, { 47805, 10, -4 }, { 14103, 10, -4 }, { 17478, 10, -4 }, { 25016, 10, -4 }, { 33268, 10, -4 }, { 55124, 10, -4 }, { 51054, 10, -4 }, { 40315, 10, -4 }, { 63005, 10, -4 }, { 48976, 10, -4 }, { 57445, 10, -4 }, { 48976, 10, -4 }, { 51245, 10, -4 }, { 74126, 10, -4 }, { 80326, 10, -4 }, { 86526, 10, -4 }, { 86526, 10, -4 }, { 80326, 10, -4 }, { 74126, 10, -4 } }, y { { -45077, 10, -4 }, { 7244, 10, -4 }, { 47244, 10, -4 }, { 17244, 10, -4 }, { 37244, 10, -4 }, { -27756, 10, -4 }, { -36417, 10, -4 }, { -7756, 10, -4 }, { -22756, 10, -4 }, { -22756, 10, -4 }, { -37462, 10, -4 }, { -45552, 10, -4 }, { -36417, 10, -4 }, { -12756, 10, -4 }, { -12756, 10, -4 }, { -47244, 10, -4 }, { -52244, 10, -4 }, { -36417, 10, -4 }, { 2244, 10, -4 }, { 7244, 10, -4 }, { 17244, 10, -4 }, { 22244, 10, -4 }, { 17244, 10, -4 }, { 32244, 10, -4 }, { 37244, 10, -4 }, { 22244, 10, -4 }, { 32244, 10, -4 }, { 52244, 10, -4 }, { 7244, 10, -4 }, { 47244, 10, -4 }, { -2168, 10, -3 }, { -28583, 10, -4 }, { -28583, 10, -4 }, { -2168, 10, -3 }, { -31262, 10, -4 }, { -36814, 10, -4 }, { -50568, 10, -4 }, { -42452, 10, -4 }, { -38537, 10, -4 }, { -42523, 10, -4 }, { -693, 10, -3 }, { -13833, 10, -4 }, { -13833, 10, -4 }, { -693, 10, -3 }, { -45328, 10, -4 }, { -52908, 10, -4 }, { -57259, 10, -4 }, { -56392, 10, -4 }, { -31047, 10, -4 }, { 4144, 10, -4 }, { 20344, 10, -4 }, { 11044, 10, -4 }, { 35344, 10, -4 }, { 57613, 10, -4 }, { 55344, 10, -4 }, { 46874, 10, -4 }, { 7244, 10, -4 }, { 1044, 10, -4 }, { 7244, 10, -4 }, { 47244, 10, -4 }, { 53444, 10, -4 }, { 47244, 10, -4 } }, style { annotation { crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 20, 22, 22, 23, 24, 25, 26 }, aid2 { 21, 23, 24, 26, 25, 27, 27 } } } } } }, charge 1, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.02.08" }, 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 { 586, 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 6 }, { 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 0 }, { 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 '00000371F07B38000000000000000000000000000001600000003C40 00000000000000010000001E00080000000C04E198063206830004008802295290008208002020 001888008E88C80D672284B13A94302225C6158AA98780E01C0E20000108000040004000021000 008000000000000000'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 "2-[1-pyrrolidin-1-yl-4-[3-(3,4,5-trimethoxyphenyl)prop-2-e noyl]piperazin-1-ium-1-yl]acetaldehyde" }, { 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 "2-[4-[1-oxo-3-(3,4,5-trimethoxyphenyl)prop-2-enyl]-1-(1-py rrolidinyl)-1-piperazin-1-iumyl]acetaldehyde" }, { 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 "2-[1-pyrrolidin-1-yl-4-[3-(3,4,5-trimethoxyphenyl)prop-2-e noyl]piperazin-1-ium-1-yl]acetaldehyde" }, { 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 "2-[1-pyrrolidin-1-yl-4-[3-(3,4,5-trimethoxyphenyl)prop-2-e noyl]piperazin-1-ium-1-yl]acetaldehyde" }, { 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 "2-[1-pyrrolidin-1-yl-4-[3-(3,4,5-trimethoxyphenyl)prop-2-e noyl]piperazin-1-ium-1-yl]ethanal" }, { 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 "2-[1-pyrrolidino-4-[3-(3,4,5-trimethoxyphenyl)acryloyl]pip erazin-1-ium-1-yl]acetaldehyde" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C22H32N3O5/c1-28-19-16-18(17-20(29-2)22(19)30-3)6 -7-21(27)23-10-12-25(13-11-23,14-15-26)24-8-4-5-9-24/h6-7,15-17H,4-5,8-14H2,1- 3H3/q+1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "RZIATAPRSWGLEE-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 { 18, 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 "418.23419613" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H32N3O5+" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "418.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CC[N+](CC2)(CC=O)N3CCCC3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CC[N+](CC2)(CC=O)N3CCCC3" }, { 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 { 683, 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 "418.23419613" } }, 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 } } }