PC-Compounds ::= { { id { id cid 69977241 }, 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 }, element { cl, o, 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, 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, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27 }, aid2 { 48, 10, 7, 31, 32, 10, 13, 35, 19, 20, 26, 27, 8, 10, 28, 9, 29, 30, 11, 12, 14, 33, 15, 34, 16, 19, 17, 36, 17, 37, 18, 38, 39, 20, 21, 40, 41, 22, 42, 23, 43, 24, 25, 26, 44, 27, 45, 46, 47 }, order { single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 7, above 3, top 8, bottom 10, below 28, parity any, type tetrahedral }, planar { left 21, ltop 18, lbottom 42, right 22, rtop 23, rbottom 43, 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 }, conformers { { x { { 100021, 10, -4 }, { 65991, 10, -4 }, { 48671, 10, -4 }, { 48671, 10, -4 }, { 57331, 10, -4 }, { 5369, 10, -4 }, { 57331, 10, -4 }, { 65991, 10, -4 }, { 65991, 10, -4 }, { 57331, 10, -4 }, { 74651, 10, -4 }, { 57331, 10, -4 }, { 48671, 10, -4 }, { 74651, 10, -4 }, { 57331, 10, -4 }, { 4001, 10, -3 }, { 65991, 10, -4 }, { 4001, 10, -3 }, { 57331, 10, -4 }, { 48671, 10, -4 }, { 3135, 10, -3 }, { 3135, 10, -3 }, { 2269, 10, -3 }, { 2269, 10, -3 }, { 1403, 10, -3 }, { 1403, 10, -3 }, { 5369, 10, -4 }, { 57331, 10, -4 }, { 68112, 10, -4 }, { 72097, 10, -4 }, { 43301, 10, -4 }, { 48671, 10, -4 }, { 80021, 10, -4 }, { 51962, 10, -4 }, { 43301, 10, -4 }, { 80021, 10, -4 }, { 51962, 10, -4 }, { 34641, 10, -4 }, { 65991, 10, -4 }, { 627, 10, -2 }, { 48671, 10, -4 }, { 25981, 10, -4 }, { 3672, 10, -3 }, { 28059, 10, -4 }, { 1403, 10, -3 }, { 1403, 10, -3 }, { 0, 10, 0 }, { 110021, 10, -4 } }, y { { 587, 10, -2 }, { 662, 10, -2 }, { 862, 10, -2 }, { 662, 10, -2 }, { 412, 10, -2 }, { 112, 10, -2 }, { 812, 10, -2 }, { 862, 10, -2 }, { 962, 10, -2 }, { 712, 10, -2 }, { 1012, 10, -2 }, { 1012, 10, -2 }, { 562, 10, -2 }, { 1112, 10, -2 }, { 1112, 10, -2 }, { 512, 10, -2 }, { 1162, 10, -2 }, { 412, 10, -2 }, { 512, 10, -2 }, { 362, 10, -2 }, { 362, 10, -2 }, { 262, 10, -2 }, { 212, 10, -2 }, { 112, 10, -2 }, { 262, 10, -2 }, { 62, 10, -2 }, { 212, 10, -2 }, { 874, 10, -2 }, { 80374, 10, -4 }, { 87277, 10, -4 }, { 831, 10, -2 }, { 924, 10, -2 }, { 981, 10, -2 }, { 981, 10, -2 }, { 693, 10, -2 }, { 1143, 10, -2 }, { 1143, 10, -2 }, { 543, 10, -2 }, { 1224, 10, -2 }, { 543, 10, -2 }, { 3, 10, 0 }, { 393, 10, -2 }, { 231, 10, -2 }, { 81, 10, -2 }, { 324, 10, -2 }, { 0, 10, 0 }, { 243, 10, -2 }, { 587, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, crossed, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 7, 9, 9, 11, 12, 13, 13, 14, 15, 16, 18, 21, 23, 23, 24, 25 }, aid2 { 19, 20, 26, 27, 3, 11, 12, 14, 15, 16, 19, 17, 17, 18, 20, 22, 24, 25, 26, 27 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 455, 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 4 }, { 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 3 }, { 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 6 }, { 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 '00000371E07BA0000400000000000000000000000000000000003C58 8000000000000001F000001E00100000000C28C19A043CC092C81000A802357754008280203112 2008D8A1B874980860F2C09191942008609400C8C8071888808E00000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-amino-3-phenyl-N-[5-[2-(4-pyridyl)vinyl]-3-pyridyl]propa namide;hydrochloride" }, { 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 "2-amino-3-phenyl-N-[5-(2-pyridin-4-ylethenyl)-3-pyridinyl] propanamide;hydrochloride" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-amino-3-phenyl-N-[5-(2-pyridin-4-ylethenyl)pyridi n-3-yl]propanamide;hydrochloride" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-amino-3-phenyl-N-[5-(2-pyridin-4-ylethenyl)pyridin-3-yl] propanamide;hydrochloride" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-azanyl-3-phenyl-N-[5-(2-pyridin-4-ylethenyl)pyridin-3-yl ]propanamide;hydrochloride" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-amino-3-phenyl-N-[5-[2-(4-pyridyl)vinyl]-3-pyridyl]propi onamide;hydrochloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C21H20N4O.ClH/c22-20(13-17-4-2-1-3-5-17)21(26)25- 19-12-18(14-24-15-19)7-6-16-8-10-23-11-9-16;/h1-12,14-15,20H,13,22H2,(H,25,26) ;1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "BMKCKNFNRZNWTI-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 "380.1403890" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C21H21ClN4O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "380.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC=C(C=C1)CC(C(=O)NC2=CN=CC(=C2)C=CC3=CC=NC=C3)N.Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC=C(C=C1)CC(C(=O)NC2=CN=CC(=C2)C=CC3=CC=NC=C3)N.Cl" }, { 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 { 809, 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 "380.1403890" } }, count { heavy-atom 27, 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 } } }