
 BDBM50388941

 35 38  0  0  0  0  0  0  0  0999 V2000
    2.5429   -0.8709    1.2777 C   0  0  0  0  0
    1.6634    0.3540    1.1380 C   0  0  0  0  0
    1.6054   -0.7393    0.0986 C   0  0  0  0  0
    0.5099   -1.6883    0.1393 O   0  0  0  0  0
   -0.6799   -1.2003    0.6101 C   0  0  0  0  0
   -1.8239   -1.8968    0.2118 C   0  0  0  0  0
   -3.0820   -1.4877    0.6498 C   0  0  0  0  0
   -3.1957   -0.3880    1.4948 C   0  0  0  0  0
   -2.0505    0.2965    1.9054 C   0  0  0  0  0
   -0.7723   -0.1045    1.4711 C   0  0  0  0  0
    0.4493    0.6348    1.9615 C   0  0  0  0  0
    0.7181    0.3330    3.4071 N   0  0  0  0  0
    0.6591    1.3430    4.1190 O   0  0  0  0  0
    2.1632   -0.4824   -1.2811 C   0  0  0  0  0
    3.0523    0.3460   -1.4188 O   0  0  0  0  0
    1.5623   -1.2522   -2.2499 N   0  0  0  0  0
    1.8697   -1.2485   -3.6125 C   0  0  0  0  0
    1.1311   -2.0962   -4.4346 C   0  0  0  0  0
    1.4076   -2.1290   -5.8006 C   0  0  0  0  0
    2.4127   -1.3180   -6.3082 C   0  0  0  0  0
    3.0970   -0.5061   -5.4225 C   0  0  0  0  0
    2.8425   -0.4591   -4.0972 N   0  0  0  0  0
    3.6061   -0.7487    1.0990 H   0  0  0  0  0
    2.3078   -1.6086    2.0356 H   0  0  0  0  0
    2.1764    1.2768    0.8803 H   0  0  0  0  0
   -1.7376   -2.7637   -0.4375 H   0  0  0  0  0
   -3.9712   -2.0301    0.3390 H   0  0  0  0  0
   -4.1744   -0.0689    1.8453 H   0  0  0  0  0
   -2.1577    1.1430    2.5828 H   0  0  0  0  0
    0.2382    1.7102    1.8789 H   0  0  0  0  0
    0.8326   -1.8744   -1.9336 H   0  0  0  0  0
    0.3471   -2.7287   -4.0337 H   0  0  0  0  0
    0.8436   -2.7824   -6.4601 H   0  0  0  0  0
    2.6579   -1.3169   -7.3641 H   0  0  0  0  0
    3.8943    0.1499   -5.7601 H   0  0  0  0  0
  1  3  1  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2 11  1  0  0  0
  2 25  1  0  0  0
  3  4  1  0  0  0
  3 14  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 26  1  0  0  0
  7  8  2  0  0  0
  7 27  1  0  0  0
  8  9  1  0  0  0
  8 28  1  0  0  0
  9 10  2  0  0  0
  9 29  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 30  1  0  0  0
 12 13  2  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 31  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 32  1  0  0  0
 19 20  2  0  0  0
 19 33  1  0  0  0
 20 21  1  0  0  0
 20 34  1  0  0  0
 21 22  2  0  0  0
 21 35  1  0  0  0
M  END

>  <Chemical Name>
BDBM50388941

>  <PubChem CID>
91929760

>  <Formula>
C16H13N3O3

>  <Molecular Weight>
295.298000

>  <IUPAC Name>
(1aS,7aS)-7-nitroso-N-pyridin-2-yl-7,7a-dihydro-1H-cyclopropa[b]chromene-1a-carboxamide

>  <XlogP>
1.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1C2C1(OC3=CC=CC=C3C2N=O)C(=O)NC4=CC=CC=N4

>  <Isomeric SMILES>
C1[C@@H]2[C@]1(OC3=CC=CC=C3C2N=O)C(=O)NC4=CC=CC=N4

>  <InChI Std. ID>
InChI=1S/C16H13N3O3/c20-15(18-13-7-3-4-8-17-13)16-9-11(16)14(19-21)10-5-1-2-6-12(10)22-16/h1-8,11,14H,9H2,(H,17,18,20)/t11-,14?,16-/m0/s1

>  <InChI Key>
BYHNFRUAWWJVKC-IPGJNNTFSA-N

