PC-Compounds ::= { { id { id cid 53304409 }, 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, 66, 67 }, element { 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, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 12, 13, 13, 14, 14, 14, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 31, 31, 31, 32, 32, 32 }, aid2 { 28, 31, 30, 32, 12, 14, 41, 11, 15, 21, 24, 56, 7, 11, 12, 8, 33, 34, 9, 35, 36, 10, 37, 38, 11, 39, 40, 13, 15, 19, 16, 42, 43, 20, 17, 44, 45, 18, 46, 47, 21, 48, 49, 22, 50, 23, 51, 52, 53, 23, 54, 55, 25, 57, 58, 26, 27, 28, 59, 29, 60, 30, 30, 61, 62, 63, 64, 65, 66, 67 }, order { single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, 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, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67 }, conformers { { x { { 98622, 10, -4 }, { 81301, 10, -4 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 72641, 10, -4 }, { 55321, 10, -4 }, { 6426, 10, -3 }, { 73321, 10, -4 }, { 73321, 10, -4 }, { 6426, 10, -3 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 72641, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 81301, 10, -4 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 72641, 10, -4 }, { 89962, 10, -4 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 107282, 10, -4 }, { 72641, 10, -4 }, { 68196, 10, -4 }, { 60214, 10, -4 }, { 79429, 10, -4 }, { 75411, 10, -4 }, { 75411, 10, -4 }, { 79429, 10, -4 }, { 60214, 10, -4 }, { 68196, 10, -4 }, { 41291, 10, -4 }, { 57441, 10, -4 }, { 61426, 10, -4 }, { 532, 10, -2 }, { 49215, 10, -4 }, { 66101, 10, -4 }, { 70087, 10, -4 }, { 6186, 10, -3 }, { 57875, 10, -4 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 74762, 10, -4 }, { 78747, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 67272, 10, -4 }, { 83422, 10, -4 }, { 87407, 10, -4 }, { 95331, 10, -4 }, { 67272, 10, -4 }, { 67272, 10, -4 }, { 104182, 10, -4 }, { 112651, 10, -4 }, { 110382, 10, -4 }, { 75741, 10, -4 }, { 67272, 10, -4 }, { 69541, 10, -4 } }, y { { 47673, 10, -4 }, { 57673, 10, -4 }, { -32327, 10, -4 }, { -62327, 10, -4 }, { 12673, 10, -4 }, { -47327, 10, -4 }, { -4198, 10, -3 }, { -47118, 10, -4 }, { -57535, 10, -4 }, { -62673, 10, -4 }, { -57327, 10, -4 }, { -42327, 10, -4 }, { -47327, 10, -4 }, { -27327, 10, -4 }, { -57327, 10, -4 }, { -17327, 10, -4 }, { -12327, 10, -4 }, { -2327, 10, -4 }, { -4198, 10, -3 }, { -62673, 10, -4 }, { 2673, 10, -4 }, { -47118, 10, -4 }, { -57535, 10, -4 }, { 17673, 10, -4 }, { 27673, 10, -4 }, { 32673, 10, -4 }, { 32673, 10, -4 }, { 42673, 10, -4 }, { 42673, 10, -4 }, { 47673, 10, -4 }, { 42673, 10, -4 }, { 62673, 10, -4 }, { -3719, 10, -3 }, { -37282, 10, -4 }, { -4818, 10, -3 }, { -41282, 10, -4 }, { -63372, 10, -4 }, { -56474, 10, -4 }, { -67371, 10, -4 }, { -67464, 10, -4 }, { -29227, 10, -4 }, { -33153, 10, -4 }, { -2625, 10, -3 }, { -11501, 10, -4 }, { -18403, 10, -4 }, { -18153, 10, -4 }, { -1125, 10, -3 }, { 3499, 10, -4 }, { -3403, 10, -4 }, { -3578, 10, -3 }, { -68873, 10, -4 }, { -3153, 10, -4 }, { 375, 10, -3 }, { -43998, 10, -4 }, { -60656, 10, -4 }, { 15773, 10, -4 }, { 11847, 10, -4 }, { 1875, 10, -3 }, { 29573, 10, -4 }, { 29573, 10, -4 }, { 45773, 10, -4 }, { 37304, 10, -4 }, { 39573, 10, -4 }, { 48043, 10, -4 }, { 68043, 10, -4 }, { 65773, 10, -4 }, { 57304, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 6, 6, 12, 13, 13, 15, 19, 20, 22, 25, 25, 26, 27, 28, 29 }, aid2 { 11, 15, 11, 12, 13, 15, 19, 20, 22, 23, 23, 26, 27, 28, 29, 30, 30 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.06.29" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 533, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 11 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371F07B30000000000000000000000000000000000000003C60 C1000000000000B1F400001E00100000000C0CC19E0632C6F2C81400A003246244008288202122 200898A03EEC980D26E2C4F1DB84342A64D011CAE807B0D0D20E20000100000240004000020000 048000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[(3,4-dimethoxyphenyl)methyl]-N '-(1,2,3,4-tetrahydroacridin-9-yl)pentane-1,5-diamine" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[(3,4-dimethoxyphenyl)methyl]-N '-(1,2,3,4-tetrahydroacridin-9-yl)pentane-1,5-diamine" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[(3,4-dimethoxyphenyl)methyl]-N'-(1,2 ,3,4-tetrahydroacridin-9-yl)pentane-1,5-diamine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[(3,4-dimethoxyphenyl)methyl]-N '-(1,2,3,4-tetrahydroacridin-9-yl)pentane-1,5-diamine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[(3,4-dimethoxyphenyl)methyl]-N '-(1,2,3,4-tetrahydroacridin-9-yl)pentane-1,5-diamine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1,2,3,4-tetrahydroacridin-9-yl-[5-(veratrylamino)pentyl]am ine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C27H35N3O2/c1-31-25-15-14-20(18-26(25)32-2)19-28- 16-8-3-9-17-29-27-21-10-4-6-12-23(21)30-24-13-7-5-11-22(24)27/h4,6,10,12,14-15 ,18,28H,3,5,7-9,11,13,16-17,19H2,1-2H3,(H,29,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "HAKBJGAKWDBTMR-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 55, 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 "433.27292737" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C27H35N3O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "433.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COC1=C(C=C(C=C1)CNCCCCCNC2=C3CCCCC3=NC4=CC=CC=C42)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COC1=C(C=C(C=C1)CNCCCCCNC2=C3CCCCC3=NC4=CC=CC=C42)OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 554, 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 "433.27292737" } }, count { heavy-atom 32, 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 1, tautomers -1 } } }