
 BDBM50332632

 36 39  0  0  0  0  0  0  0  0999 V2000
    1.3869   -2.3368    1.2669 C   0  0  0  0  0
    0.9639   -0.9409    1.6645 C   0  0  0  0  0
    1.4169   -1.2060    0.2562 C   0  0  0  0  0
    0.4582   -1.3447   -0.8098 O   0  0  0  0  0
   -0.8539   -1.0547   -0.5422 C   0  0  0  0  0
   -1.7190   -1.1744   -1.6357 C   0  0  0  0  0
   -3.0801   -0.9081   -1.4956 C   0  0  0  0  0
   -3.5808   -0.5139   -0.2605 C   0  0  0  0  0
   -2.7194   -0.3934    0.8307 C   0  0  0  0  0
   -1.3429   -0.6790    0.7116 C   0  0  0  0  0
   -0.4390   -0.5031    1.9060 C   0  0  0  0  0
   -0.9443   -1.2572    3.1063 N   0  0  0  0  0
   -1.1679   -0.5128    4.0688 O   0  0  0  0  0
    2.7162   -0.6106   -0.1849 C   0  0  0  0  0
    2.9569    0.5562    0.0952 O   0  0  0  0  0
    3.5249   -1.4942   -0.8704 N   0  0  0  0  0
    4.8353   -1.2673   -1.3351 C   0  0  0  0  0
    5.5469   -0.0844   -1.1104 C   0  0  0  0  0
    6.8507    0.0665   -1.5970 C   0  0  0  0  0
    7.4496   -0.9664   -2.3107 C   0  0  0  0  0
    6.7569   -2.1520   -2.5384 C   0  0  0  0  0
    5.4543   -2.3019   -2.0495 C   0  0  0  0  0
    9.0497   -0.7785   -2.9121 Cl  0  0  0  0  0
    2.3273   -2.7055    1.6603 H   0  0  0  0  0
    0.6233   -3.1000    1.1648 H   0  0  0  0  0
    1.6454   -0.4056    2.3214 H   0  0  0  0  0
   -1.3290   -1.4742   -2.6053 H   0  0  0  0  0
   -3.7459   -1.0029   -2.3493 H   0  0  0  0  0
   -4.6398   -0.2965   -0.1438 H   0  0  0  0  0
   -3.1325   -0.0724    1.7867 H   0  0  0  0  0
   -0.4262    0.5672    2.1536 H   0  0  0  0  0
    3.1200   -2.4007   -1.0691 H   0  0  0  0  0
    5.1196    0.7446   -0.5548 H   0  0  0  0  0
    7.3863    0.9942   -1.4120 H   0  0  0  0  0
    7.2221   -2.9616   -3.0946 H   0  0  0  0  0
    4.9341   -3.2369   -2.2400 H   0  0  0  0  0
  1  3  1  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2 11  1  0  0  0
  2 26  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 27  1  0  0  0
  7  8  2  0  0  0
  7 28  1  0  0  0
  8  9  1  0  0  0
  8 29  1  0  0  0
  9 10  2  0  0  0
  9 30  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 31  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 32  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 33  1  0  0  0
 19 20  2  0  0  0
 19 34  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 35  1  0  0  0
 22 36  1  0  0  0
M  END

>  <Chemical Name>
BDBM50332632

>  <PubChem CID>
91933627

>  <Formula>
C17H13ClN2O3

>  <Molecular Weight>
328.752000

>  <IUPAC Name>
N-(4-chlorophenyl)-7-nitroso-7,7a-dihydro-1H-cyclopropa[b]chromene-1a-carboxamide

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1C2C1(OC3=CC=CC=C3C2N=O)C(=O)NC4=CC=C(C=C4)Cl

>  <Isomeric SMILES>
C1C2C1(OC3=CC=CC=C3C2N=O)C(=O)NC4=CC=C(C=C4)Cl

>  <InChI Std. ID>
InChI=1S/C17H13ClN2O3/c18-10-5-7-11(8-6-10)19-16(21)17-9-13(17)15(20-22)12-3-1-2-4-14(12)23-17/h1-8,13,15H,9H2,(H,19,21)

>  <InChI Key>
AGFWFCJSFBBCIJ-UHFFFAOYSA-N

