Mrv1909 11211903312D          

 14 15  0  0  0  0            999 V2000
    2.0793   -0.2612    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6616    1.3365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1510   -0.3295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8319   -1.3224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5051    0.4154    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3302    0.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    1.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7391    1.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3040    0.8189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6523   -0.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5641    1.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0860    1.0664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5641    0.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07001

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC[C@H]1COC2=C(SC=C2)C(N)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N2OS/c1-2-3-7-6-13-8-4-5-14-9(8)10(11)12-7/h4-5,7H,2-3,6H2,1H3,(H2,11,12)/t7-/m0/s1

> <INCHI_KEY>
JIIBOYBTIWHZFJ-ZETCQYMHSA-N

> <FORMULA>
C10H14N2OS

> <MOLECULAR_WEIGHT>
210.296

> <EXACT_MASS>
210.08268377

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
22.809179324108374

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-3-propyl-2H,3H-thieno[2,3-f][1,4]oxazepin-5-amine

> <ALOGPS_LOGP>
2.06

> <JCHEM_LOGP>
2.0847416046666667

> <ALOGPS_LOGS>
-3.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.474933898621339

> <JCHEM_POLAR_SURFACE_AREA>
47.61

> <JCHEM_REFRACTIVITY>
57.1402

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[2-amino-2-({2-carboxy-1-[(1-carboxy-2-sulfanylethyl)carbamoyl]ethyl}carbamoyl)ethyl]carbamoyl}-2-[(4-{[(4-oxo-1H-pteridin-6-yl)methyl]amino}phenyl)formamido]butanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07001

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3S,5E)-3-propyl-3,4-dihydrothieno[2,3-f][1,4]oxazepin-5(2H)-imine

$$$$