PC-Compounds ::= { { id { id cid 69800174 }, 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 }, element { 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, 2, 3, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 25, 26, 26, 26, 27, 27, 27, 28, 29, 29, 30, 30, 31, 31, 32 }, aid2 { 13, 13, 19, 45, 23, 26, 57, 28, 31, 6, 7, 33, 34, 8, 35, 36, 9, 37, 38, 10, 39, 40, 11, 41, 42, 11, 12, 13, 14, 15, 16, 43, 17, 44, 18, 46, 18, 47, 22, 20, 21, 24, 48, 25, 49, 50, 51, 52, 24, 25, 53, 54, 27, 55, 56, 28, 58, 59, 29, 30, 60, 32, 61, 32, 62, 63 }, order { double, 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, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 56906, 10, -4 }, { 56906, 10, -4 }, { 96906, 10, -4 }, { 111906, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 27818, 10, -4 }, { 27818, 10, -4 }, { 37568, 10, -4 }, { 37568, 10, -4 }, { 41906, 10, -4 }, { 43802, 10, -4 }, { 51906, 10, -4 }, { 53691, 10, -4 }, { 40149, 10, -4 }, { 59926, 10, -4 }, { 46384, 10, -4 }, { 56272, 10, -4 }, { 66906, 10, -4 }, { 71906, 10, -4 }, { 71906, 10, -4 }, { 62507, 10, -4 }, { 86906, 10, -4 }, { 81906, 10, -4 }, { 81906, 10, -4 }, { 101906, 10, -4 }, { 111906, 10, -4 }, { 116906, 10, -4 }, { 126906, 10, -4 }, { 131906, 10, -4 }, { 116906, 10, -4 }, { 126906, 10, -4 }, { 1731, 10, -3 }, { 13955, 10, -4 }, { 13955, 10, -4 }, { 1731, 10, -3 }, { 30508, 10, -4 }, { 22971, 10, -4 }, { 22971, 10, -4 }, { 30508, 10, -4 }, { 43612, 10, -4 }, { 37568, 10, -4 }, { 55956, 10, -4 }, { 34018, 10, -4 }, { 53806, 10, -4 }, { 66056, 10, -4 }, { 44119, 10, -4 }, { 68806, 10, -4 }, { 68806, 10, -4 }, { 5766, 10, -3 }, { 66373, 10, -4 }, { 67354, 10, -4 }, { 85006, 10, -4 }, { 85006, 10, -4 }, { 102983, 10, -4 }, { 9608, 10, -3 }, { 100006, 10, -4 }, { 11083, 10, -3 }, { 117733, 10, -4 }, { 130006, 10, -4 }, { 138106, 10, -4 }, { 113806, 10, -4 }, { 130006, 10, -4 } }, y { { -10169, 10, -4 }, { 7151, 10, -4 }, { 7151, 10, -4 }, { 33132, 10, -4 }, { 3491, 10, -4 }, { -6509, 10, -4 }, { 9726, 10, -4 }, { -12744, 10, -4 }, { 7501, 10, -4 }, { -10519, 10, -4 }, { -1509, 10, -4 }, { -18337, 10, -4 }, { -1509, 10, -4 }, { -16847, 10, -4 }, { -27646, 10, -4 }, { -24665, 10, -4 }, { -35464, 10, -4 }, { -33974, 10, -4 }, { 7151, 10, -4 }, { -1509, 10, -4 }, { 15811, 10, -4 }, { -41792, 10, -4 }, { 7151, 10, -4 }, { -1509, 10, -4 }, { 15811, 10, -4 }, { 15811, 10, -4 }, { 15811, 10, -4 }, { 24472, 10, -4 }, { 24472, 10, -4 }, { 33132, 10, -4 }, { 41792, 10, -4 }, { 41792, 10, -4 }, { 9077, 10, -4 }, { 2111, 10, -4 }, { -513, 10, -3 }, { -12095, 10, -4 }, { 15312, 10, -4 }, { 13591, 10, -4 }, { -1661, 10, -3 }, { -1833, 10, -3 }, { 888, 10, -3 }, { 137, 10, -2 }, { -11075, 10, -4 }, { -2857, 10, -3 }, { 12521, 10, -4 }, { -23741, 10, -4 }, { -41236, 10, -4 }, { -6879, 10, -4 }, { 21181, 10, -4 }, { -45658, 10, -4 }, { -4664, 10, -3 }, { -37926, 10, -4 }, { -6879, 10, -4 }, { 21181, 10, -4 }, { 21917, 10, -4 }, { 17932, 10, -4 }, { 1782, 10, -4 }, { 9706, 10, -4 }, { 13691, 10, -4 }, { 19102, 10, -4 }, { 33132, 10, -4 }, { 47162, 10, -4 }, { 47162, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 12, 12, 14, 15, 16, 17, 19, 19, 20, 21, 23, 23, 28, 29, 30, 31 }, aid2 { 28, 31, 14, 15, 16, 17, 18, 18, 20, 21, 24, 25, 24, 25, 29, 30, 32, 32 } } } } } }, 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 { 614, 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 3 }, { 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 '00000371E07B20000000000000000000000000000000000000003C60 8000040000000001D000001E00100000000C08C19E043EC092C81000A803357754008280203102 2008D8A13864D80820F2C0D191842008609400C8C9071888C08E40008000000000008001000000 000000000000000000'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-(p-tolyl)-N-[4-[2-(2-pyridyl)ethylamino]phenyl]cyclohept ene-1-carboxamide" }, { 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-(4-methylphenyl)-N-[4-[2-(2-pyridinyl)ethylamino]phenyl] -1-cycloheptenecarboxamide" }, { 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-(4-methylphenyl)-N-[4-(2-pyridin-2-ylethylamino)p henyl]cycloheptene-1-carboxamide" }, { 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-(4-methylphenyl)-N-[4-(2-pyridin-2-ylethylamino)phenyl]c ycloheptene-1-carboxamide" }, { 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-(4-methylphenyl)-N-[4-(2-pyridin-2-ylethylamino)phenyl]c ycloheptene-1-carboxamide" }, { 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-(p-tolyl)-N-[4-[2-(2-pyridyl)ethylamino]phenyl]cyclohept ene-1-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C28H31N3O/c1-21-10-12-22(13-11-21)26-8-3-2-4-9-27 (26)28(32)31-25-16-14-24(15-17-25)30-20-18-23-7-5-6-19-29-23/h5-7,10-17,19,30H ,2-4,8-9,18,20H2,1H3,(H,31,32)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "GPZHRWXGKDEXFY-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 { 6, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "425.246712621" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C28H31N3O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "425.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC=C(C=C1)C2=C(CCCCC2)C(=O)NC3=CC=C(C=C3)NCCC4=CC=CC=N4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC=C(C=C1)C2=C(CCCCC2)C(=O)NC3=CC=C(C=C3)NCCC4=CC=CC=N4" }, { 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 { 54, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "425.246712621" } }, 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 } } }