PC-Compounds ::= { { id { id cid 70089605 }, 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 { cl, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 14, 14, 15, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31, 31, 32, 32, 33, 34 }, aid2 { 63, 13, 22, 10, 11, 36, 13, 16, 39, 17, 22, 49, 12, 29, 9, 34, 61, 62, 12, 13, 35, 14, 37, 38, 18, 19, 20, 17, 21, 40, 41, 22, 42, 43, 44, 45, 26, 46, 23, 47, 24, 48, 27, 28, 25, 50, 25, 51, 34, 30, 52, 31, 53, 32, 54, 30, 55, 56, 33, 57, 33, 58, 59, 60 }, order { single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 4, top 12, bottom 13, below 35, parity any, type tetrahedral }, planar { left 8, ltop -1, lbottom 9, right 34, rtop 25, rbottom 60, 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, 63 }, conformers { { x { { 100021, 10, -4 }, { 48671, 10, -4 }, { 4001, 10, -3 }, { 3135, 10, -3 }, { 4001, 10, -3 }, { 57331, 10, -4 }, { 2269, 10, -3 }, { 48671, 10, -4 }, { 48671, 10, -4 }, { 3135, 10, -3 }, { 4001, 10, -3 }, { 2269, 10, -3 }, { 4001, 10, -3 }, { 4001, 10, -3 }, { 65991, 10, -4 }, { 48671, 10, -4 }, { 57331, 10, -4 }, { 1403, 10, -3 }, { 48671, 10, -4 }, { 3135, 10, -3 }, { 65991, 10, -4 }, { 48671, 10, -4 }, { 48671, 10, -4 }, { 3135, 10, -3 }, { 4001, 10, -3 }, { 5369, 10, -4 }, { 74651, 10, -4 }, { 57331, 10, -4 }, { 1403, 10, -3 }, { 5369, 10, -4 }, { 74651, 10, -4 }, { 57331, 10, -4 }, { 65991, 10, -4 }, { 4001, 10, -3 }, { 3672, 10, -3 }, { 25981, 10, -4 }, { 42131, 10, -4 }, { 46116, 10, -4 }, { 34641, 10, -4 }, { 72097, 10, -4 }, { 68112, 10, -4 }, { 54776, 10, -4 }, { 50791, 10, -4 }, { 51225, 10, -4 }, { 5521, 10, -3 }, { 1403, 10, -3 }, { 5404, 10, -3 }, { 25981, 10, -4 }, { 627, 10, -2 }, { 5404, 10, -3 }, { 25981, 10, -4 }, { 0, 10, 0 }, { 80021, 10, -4 }, { 51962, 10, -4 }, { 1403, 10, -3 }, { 0, 10, 0 }, { 80021, 10, -4 }, { 51962, 10, -4 }, { 65991, 10, -4 }, { 34641, 10, -4 }, { 5404, 10, -3 }, { 43301, 10, -4 }, { 110021, 10, -4 } }, y { { 7715, 10, -3 }, { 862, 10, -2 }, { 512, 10, -2 }, { 962, 10, -2 }, { 712, 10, -2 }, { 512, 10, -2 }, { 712, 10, -2 }, { 1462, 10, -2 }, { 1562, 10, -2 }, { 862, 10, -2 }, { 1012, 10, -2 }, { 812, 10, -2 }, { 812, 10, -2 }, { 1112, 10, -2 }, { 362, 10, -2 }, { 662, 10, -2 }, { 412, 10, -2 }, { 862, 10, -2 }, { 1162, 10, -2 }, { 1162, 10, -2 }, { 262, 10, -2 }, { 562, 10, -2 }, { 1262, 10, -2 }, { 1262, 10, -2 }, { 1312, 10, -2 }, { 812, 10, -2 }, { 212, 10, -2 }, { 212, 10, -2 }, { 662, 10, -2 }, { 712, 10, -2 }, { 112, 10, -2 }, { 112, 10, -2 }, { 62, 10, -2 }, { 1412, 10, -2 }, { 893, 10, -2 }, { 993, 10, -2 }, { 95374, 10, -4 }, { 102277, 10, -4 }, { 681, 10, -2 }, { 35123, 10, -4 }, { 42026, 10, -4 }, { 65123, 10, -4 }, { 72026, 10, -4 }, { 42277, 10, -4 }, { 35374, 10, -4 }, { 924, 10, -2 }, { 1131, 10, -2 }, { 1131, 10, -2 }, { 543, 10, -2 }, { 1293, 10, -2 }, { 1293, 10, -2 }, { 843, 10, -2 }, { 243, 10, -2 }, { 243, 10, -2 }, { 6, 10, 0 }, { 681, 10, -2 }, { 81, 10, -2 }, { 81, 10, -2 }, { 0, 10, 0 }, { 1443, 10, -2 }, { 1593, 10, -2 }, { 1593, 10, -2 }, { 7715, 10, -3 } }, style { annotation { aromatic, aromatic, crossed, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 10, 12, 14, 14, 18, 19, 20, 21, 21, 23, 24, 26, 27, 28, 29, 31, 32 }, aid2 { 12, 29, 34, 13, 18, 19, 20, 26, 23, 24, 27, 28, 25, 25, 30, 31, 32, 30, 33, 33 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 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 "2021.05.07" }, 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 5 }, { 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 11 }, { 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 '00000371E07BB0000400000000000000000000000000000000003C60 8000000000000001D000001E00180000000C28C19E043C8092CA1000A803357754008280203102 2008D8A1B864980860FAC0D5B1942008609600C8C8071888808E40000000000000008000000000 000000000000000000'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-[(4-methanehydrazonoylphenyl)methylamino]-N-[2-oxo-2-(2- phenylethylamino)ethyl]-2-(2-pyridyl)acetamide;hydrochloride" }, { 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-methanehydrazonoylphenyl)methylamino]-N-[2-oxo-2-(2- phenylethylamino)ethyl]-2-(2-pyridinyl)acetamide;hydrochloride" }, { 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-[(4-methanehydrazonoylphenyl)methylamino]-N-[2-ox o-2-(2-phenylethylamino)ethyl]-2-pyridin-2-ylacetamide;hydrochloride" }, { 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-[(4-methanehydrazonoylphenyl)methylamino]-N-[2-oxo-2-(2- phenylethylamino)ethyl]-2-pyridin-2-ylacetamide;hydrochloride" }, { 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-[(4-methanehydrazonoylphenyl)methylamino]-N-[2-oxidanyli dene-2-(2-phenylethylamino)ethyl]-2-pyridin-2-yl-ethanamide;hydrochloride" }, { 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-[(4-formohydrazonoylbenzyl)amino]-N-[2-keto-2-(phenethyl amino)ethyl]-2-(2-pyridyl)acetamide;hydrochloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C25H28N6O2.ClH/c26-31-17-21-11-9-20(10-12-21)16-2 9-24(22-8-4-5-14-27-22)25(33)30-18-23(32)28-15-13-19-6-2-1-3-7-19;/h1-12,14,17 ,24,29H,13,15-16,18,26H2,(H,28,32)(H,30,33);1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "NCAXFZDRQJJDKG-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "480.2040519" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H29ClN6O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "481.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C(C=C1)CCNC(=O)CNC(=O)C(C2=CC=CC=N2)NCC3=CC=C(C=C3)C =NN.Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C(C=C1)CCNC(=O)CNC(=O)C(C2=CC=CC=N2)NCC3=CC=C(C=C3)C =NN.Cl" }, { 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 { 122, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "480.2040519" } }, count { heavy-atom 34, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 2, tautomers -1 } } }