Mrv1909 04252321462D          

 23 24  0  0  0  0            999 V2000
    0.8589   -2.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2458   -1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5610   -1.6504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9735   -0.9359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7805   -0.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3325   -1.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0354    0.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8424    0.1916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0974    0.9763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9044    1.1478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5453    1.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7384    1.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1863    2.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4834    0.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6764    0.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4215   -0.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3321   -0.6584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0465   -0.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7610   -0.6584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4755   -0.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1900   -0.6584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9044   -0.2459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6205   -1.9419    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  7 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
  2 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT003353

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CC1=C(COCCN)C2=CC3=C(OC(=O)C=C3C)C(C)=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C17H19NO4.ClH/c1-9-6-15(19)22-16-10(2)17-13(7-12(9)16)14(11(3)21-17)8-20-5-4-18;/h6-7H,4-5,8,18H2,1-3H3;1H

> <INCHI_KEY>
MHLAMQBABOJZQW-UHFFFAOYSA-N

> <FORMULA>
C17H20ClNO4

> <MOLECULAR_WEIGHT>
337.8

> <EXACT_MASS>
337.1080858

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.001523258918732

> <JCHEM_AVERAGE_POLARIZABILITY>
33.42150907585834

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(2-aminoethoxy)methyl]-2,5,9-trimethyl-7H-furo[3,2-g]chromen-7-one hydrochloride

> <JCHEM_LOGP>
2.033653261

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_POLAR_SURFACE_AREA>
74.69

> <JCHEM_REFRACTIVITY>
84.3795

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
amotosalen hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003353

> <NAME>
Amotosalen hydrochloride

> <DRUG_DRUGBANK_ID>
DB17693

> <DRUG_NAME>
Amotosalen

> <CAS_NUMBER>
161262-45-9

> <UNII>
67B255SI5F

$$$$