PC-Compounds ::= { { id { id cid 69608188 }, 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 }, element { cl, f, 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, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24, 24, 25, 26, 26, 27, 28, 28, 29, 29, 30, 31 }, aid2 { 15, 22, 9, 10, 8, 14, 34, 14, 27, 21, 27, 30, 31, 12, 13, 15, 16, 11, 32, 33, 18, 19, 15, 35, 16, 36, 17, 37, 20, 21, 22, 38, 23, 39, 24, 40, 41, 25, 25, 42, 26, 43, 44, 28, 29, 45, 30, 46, 31, 47, 48, 49 }, order { single, single, single, single, single, single, single, double, single, single, double, double, single, double, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, double, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single } }, stereo { planar { left 20, ltop 17, lbottom 40, right 24, rtop 26, 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, 49 }, conformers { { x { { 2866, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 60747, 10, -4 }, { 56762, 10, -4 }, { 40611, 10, -4 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 40611, 10, -4 }, { 68671, 10, -4 }, { 40611, 10, -4 }, { 63301, 10, -4 }, { 68671, 10, -4 }, { 5135, 10, -3 }, { 54641, 10, -4 }, { 77331, 10, -4 }, { 2866, 10, -3 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 2866, 10, -3 } }, y { { -175, 10, -2 }, { -625, 10, -2 }, { -275, 10, -2 }, { 125, 10, -2 }, { 125, 10, -2 }, { 275, 10, -2 }, { 575, 10, -2 }, { 25, 10, -2 }, { -175, 10, -2 }, { -325, 10, -2 }, { -425, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { 175, 10, -2 }, { -125, 10, -2 }, { -125, 10, -2 }, { 275, 10, -2 }, { -475, 10, -2 }, { -475, 10, -2 }, { 325, 10, -2 }, { 325, 10, -2 }, { -575, 10, -2 }, { -575, 10, -2 }, { 425, 10, -2 }, { -625, 10, -2 }, { 475, 10, -2 }, { 175, 10, -2 }, { 425, 10, -2 }, { 575, 10, -2 }, { 475, 10, -2 }, { 625, 10, -2 }, { -33577, 10, -4 }, { -26674, 10, -4 }, { 156, 10, -2 }, { 6, 10, -2 }, { 6, 10, -2 }, { -156, 10, -2 }, { -444, 10, -2 }, { -444, 10, -2 }, { 294, 10, -2 }, { 387, 10, -2 }, { -606, 10, -2 }, { 456, 10, -2 }, { -687, 10, -2 }, { 144, 10, -2 }, { 363, 10, -2 }, { 606, 10, -2 }, { 444, 10, -2 }, { 687, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 11, 11, 12, 13, 14, 17, 18, 19, 20, 22, 23, 26, 26, 28, 29 }, aid2 { 14, 27, 21, 27, 30, 31, 12, 13, 15, 16, 18, 19, 15, 16, 17, 21, 22, 23, 24, 25, 25, 28, 29, 30, 31 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 562, 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 6 }, { 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 1 }, { 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 7 }, { 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 '00000371E07BA1000400000000000000000000000000000000003C78 8100000000000001F400001F02100000000C0EE19A2E3DF696C81400A002366764008288293127 E009D8203E6F988C2EE3C5FBDB863C28ECD013C8E827B0C0200E00400000020008000080000004 001000000000000000'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-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-[2-(4-pyr idyl)vinyl]pyrimidin-4-amine" }, { 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-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(2-pyridi n-4-ylethenyl)-4-pyrimidinamine" }, { 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-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(2 -pyridin-4-ylethenyl)pyrimidin-4-amine" }, { 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-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(2-pyridi n-4-ylethenyl)pyrimidin-4-amine" }, { 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-chloranyl-4-[(3-fluorophenyl)methoxy]phenyl]-5-(2-pyr idin-4-ylethenyl)pyrimidin-4-amine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[3-chloro-4-(3-fluorobenzyl)oxy-phenyl]-[5-[2-(4-pyridyl)v inyl]pyrimidin-4-yl]amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C24H18ClFN4O/c25-22-13-21(6-7-23(22)31-15-18-2-1- 3-20(26)12-18)30-24-19(14-28-16-29-24)5-4-17-8-10-27-11-9-17/h1-14,16H,15H2,(H ,28,29,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "NHMMWMLRGXIUDW-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 "432.1153171" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C24H18ClFN4O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "432.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC(=CC(=C1)F)COC2=C(C=C(C=C2)NC3=NC=NC=C3C=CC4=CC=NC=C4 )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(=CC(=C1)F)COC2=C(C=C(C=C2)NC3=NC=NC=C3C=CC4=CC=NC=C4 )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 { 599, 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 "432.1153171" } }, count { heavy-atom 31, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers -1 } } }