PC-Compound ::= { id { id cid 243535 }, 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 }, element { p, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19 }, aid2 { 2, 3, 4, 5, 10, 6, 7, 8, 9, 7, 20, 21, 22, 23, 9, 24, 25, 26, 27, 11, 12, 13, 14, 15, 28, 16, 17, 18, 29, 16, 30, 31, 19, 32, 19, 33, 34 }, order { single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 3866, 10, -3 }, { 4732, 10, -3 }, { 3366, 10, -3 }, { 3, 10, 0 }, { 4366, 10, -3 }, { 2, 10, 0 }, { 25, 10, -1 }, { 4366, 10, -3 }, { 5232, 10, -3 }, { 4732, 10, -3 }, { 55981, 10, -4 }, { 3866, 10, -3 }, { 55981, 10, -4 }, { 6492, 10, -3 }, { 3866, 10, -3 }, { 4732, 10, -3 }, { 6492, 10, -3 }, { 73981, 10, -4 }, { 73981, 10, -4 }, { 18923, 10, -4 }, { 14174, 10, -4 }, { 2025, 10, -3 }, { 2975, 10, -3 }, { 37554, 10, -4 }, { 45781, 10, -4 }, { 56306, 10, -4 }, { 56306, 10, -4 }, { 33291, 10, -4 }, { 64848, 10, -4 }, { 33291, 10, -4 }, { 4732, 10, -3 }, { 64848, 10, -4 }, { 79338, 10, -4 }, { 79338, 10, -4 } }, y { { -8343, 10, -4 }, { -3343, 10, -4 }, { 317, 10, -4 }, { -13343, 10, -4 }, { -17003, 10, -4 }, { -13343, 10, -4 }, { -22003, 10, -4 }, { -27003, 10, -4 }, { -22003, 10, -4 }, { 6657, 10, -4 }, { 11657, 10, -4 }, { 11657, 10, -4 }, { 21657, 10, -4 }, { 631, 10, -3 }, { 21657, 10, -4 }, { 26657, 10, -4 }, { 27003, 10, -4 }, { 11449, 10, -4 }, { 21865, 10, -4 }, { -7237, 10, -4 }, { -15464, 10, -4 }, { -25989, 10, -4 }, { -25989, 10, -4 }, { -2808, 10, -3 }, { -3283, 10, -3 }, { -26753, 10, -4 }, { -17254, 10, -4 }, { 8557, 10, -4 }, { 111, 10, -4 }, { 24757, 10, -4 }, { 32857, 10, -4 }, { 33203, 10, -4 }, { 8328, 10, -4 }, { 24986, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 10, 11, 11, 12, 13, 13, 14, 15, 17, 18 }, aid2 { 11, 12, 13, 14, 15, 16, 17, 18, 16, 19, 19 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 379, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value binary '00000371C073300200000000000000000000162C000000000000306000 000000000000C15000001E00008020000C04C198043006C2000110804220420080020000202000 0888000E088808262280111280300024C01108880780C0B00E8000010000180000000002000030 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "1-[aziridin-1-yl(1-naphthyloxy)phosphoryl]aziridine" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "1-[1-aziridinyl(1-naphthalenyloxy)phosphoryl]aziridine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "1-[aziridin-1-yl(naphthalen-1-yloxy)phosphoryl]aziridine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "1-[aziridin-1-yl(naphthalen-1-yloxy)phosphoryl]aziridine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "1-[ethylenimino(1-naphthoxy)phosphoryl]ethylenimine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "InChI=1S/C14H15N2O2P/c17-19(15-8-9-15,16-10-11-16)18-14-7-3- 5-12-4-1-2-6-13(12)14/h1-7H,8-11H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "GKEABFOZBDIPGR-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { 25, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 274087114, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C14H15N2O2P" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 274254862, 10, -6 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "C1CN1P(=O)(N2CC2)OC3=CC=CC4=CC=CC=C43" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "C1CN1P(=O)(N2CC2)OC3=CC=CC4=CC=CC=C43" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 323, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 274087114, 10, -6 } } }, count { heavy-atom 19, 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 } }