PC-Compounds ::= { { id { id cid 70754428 }, 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 }, 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, 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, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 26, 28, 28, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 25, 29, 27, 30, 6, 7, 10, 8, 9, 11, 14, 17, 8, 31, 32, 9, 33, 34, 35, 36, 37, 38, 12, 39, 40, 13, 41, 42, 14, 15, 43, 44, 45, 18, 16, 46, 17, 19, 20, 21, 22, 24, 47, 23, 48, 25, 49, 26, 50, 24, 28, 51, 27, 27, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, 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, single, double, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, single, 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 }, conformers { { x { { 81282, 10, -4 }, { 98602, 10, -4 }, { 72622, 10, -4 }, { 72622, 10, -4 }, { 55301, 10, -4 }, { 63961, 10, -4 }, { 81282, 10, -4 }, { 63961, 10, -4 }, { 81282, 10, -4 }, { 72622, 10, -4 }, { 72622, 10, -4 }, { 63961, 10, -4 }, { 81282, 10, -4 }, { 63961, 10, -4 }, { 55301, 10, -4 }, { 46641, 10, -4 }, { 46641, 10, -4 }, { 72622, 10, -4 }, { 37702, 10, -4 }, { 37702, 10, -4 }, { 72622, 10, -4 }, { 81282, 10, -4 }, { 28641, 10, -4 }, { 28641, 10, -4 }, { 81282, 10, -4 }, { 89942, 10, -4 }, { 89942, 10, -4 }, { 2, 10, 0 }, { 89942, 10, -4 }, { 107263, 10, -4 }, { 57856, 10, -4 }, { 61841, 10, -4 }, { 83402, 10, -4 }, { 87388, 10, -4 }, { 61841, 10, -4 }, { 57856, 10, -4 }, { 87388, 10, -4 }, { 83402, 10, -4 }, { 74742, 10, -4 }, { 78728, 10, -4 }, { 70501, 10, -4 }, { 66516, 10, -4 }, { 84382, 10, -4 }, { 86651, 10, -4 }, { 78182, 10, -4 }, { 55301, 10, -4 }, { 37773, 10, -4 }, { 37773, 10, -4 }, { 67252, 10, -4 }, { 81282, 10, -4 }, { 23284, 10, -4 }, { 95312, 10, -4 }, { 16879, 10, -4 }, { 14643, 10, -4 }, { 23121, 10, -4 }, { 86842, 10, -4 }, { 95312, 10, -4 }, { 93042, 10, -4 }, { 110363, 10, -4 }, { 112632, 10, -4 }, { 104163, 10, -4 } }, y { { -425, 10, -2 }, { -325, 10, -2 }, { 125, 10, -2 }, { 325, 10, -2 }, { -175, 10, -2 }, { 175, 10, -2 }, { 175, 10, -2 }, { 275, 10, -2 }, { 275, 10, -2 }, { 25, 10, -2 }, { 425, 10, -2 }, { -25, 10, -2 }, { 475, 10, -2 }, { -125, 10, -2 }, { 25, 10, -2 }, { -25, 10, -2 }, { -125, 10, -2 }, { -175, 10, -2 }, { 2847, 10, -4 }, { -17847, 10, -4 }, { -275, 10, -2 }, { -125, 10, -2 }, { -12708, 10, -4 }, { -2292, 10, -4 }, { -325, 10, -2 }, { -175, 10, -2 }, { -275, 10, -2 }, { -17742, 10, -4 }, { -475, 10, -2 }, { -275, 10, -2 }, { 18577, 10, -4 }, { 11674, 10, -4 }, { 11674, 10, -4 }, { 18577, 10, -4 }, { 33326, 10, -4 }, { 26423, 10, -4 }, { 26423, 10, -4 }, { 33326, 10, -4 }, { -3326, 10, -4 }, { 3577, 10, -4 }, { 48326, 10, -4 }, { 41423, 10, -4 }, { 42131, 10, -4 }, { 506, 10, -2 }, { 52869, 10, -4 }, { 87, 10, -2 }, { 9046, 10, -4 }, { -24046, 10, -4 }, { -306, 10, -2 }, { -63, 10, -2 }, { 829, 10, -4 }, { -144, 10, -2 }, { -12384, 10, -4 }, { -20862, 10, -4 }, { -23099, 10, -4 }, { -52869, 10, -4 }, { -506, 10, -2 }, { -42131, 10, -4 }, { -32869, 10, -4 }, { -244, 10, -2 }, { -22131, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 12, 12, 15, 16, 16, 17, 18, 18, 19, 20, 21, 22, 23, 25, 26 }, aid2 { 14, 17, 14, 15, 16, 17, 19, 20, 21, 22, 24, 23, 25, 26, 24, 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 { 525, 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 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, value ival 6 }, { 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 '00000371E07B30000000000000000000000000000000000000003C78 81000000000000B1F400001E00000000000C0CC19E0632C6F3081400A003246244008288202122 200898203EEC980D66E2C4F19B94302A64C011CAE807B0D0F30E6000014000024000C000028000 048000000000000000'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 "2-(3,4-dimethoxyphenyl)-3-[(4-ethylpiperazin-1-yl)methyl]- 7-methyl-quinoline" }, { 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 "2-(3,4-dimethoxyphenyl)-3-[(4-ethyl-1-piperazinyl)methyl]- 7-methylquinoline" }, { 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 "2-(3,4-dimethoxyphenyl)-3-[(4-ethylpiperazin-1-yl)methyl]- 7-methylquinoline" }, { 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 "2-(3,4-dimethoxyphenyl)-3-[(4-ethylpiperazin-1-yl)methyl]- 7-methylquinoline" }, { 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 "2-(3,4-dimethoxyphenyl)-3-[(4-ethylpiperazin-1-yl)methyl]- 7-methyl-quinoline" }, { 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 "2-(3,4-dimethoxyphenyl)-3-[(4-ethylpiperazino)methyl]-7-me thyl-quinoline" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C25H31N3O2/c1-5-27-10-12-28(13-11-27)17-21-15-19- 7-6-18(2)14-22(19)26-25(21)20-8-9-23(29-3)24(16-20)30-4/h6-9,14-16H,5,10-13,17 H2,1-4H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "HXXJHEMTPJAMLR-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 { 42, 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 "405.24162724" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C25H31N3O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "405.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCN1CCN(CC1)CC2=C(N=C3C=C(C=CC3=C2)C)C4=CC(=C(C=C4)OC)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCN1CCN(CC1)CC2=C(N=C3C=C(C=CC3=C2)C)C4=CC(=C(C=C4)OC)OC" }, { 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 { 378, 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 "405.24162724" } }, count { heavy-atom 30, 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 } } }