24941263
  -OEChem-11201922313D

 28 29  0     1  0  0  0  0  0999 V2000
   -2.9328   -1.2859    0.3426 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7212    1.8692   -0.2424 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9483   -0.8554   -0.2436 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4017   -2.6650   -0.5296 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2792    0.5338    0.0374 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7775    0.6835   -0.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4821    1.4545   -0.8770 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5912   -0.2042    0.7118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6367    0.8974   -0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2649   -1.3154   -0.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4440   -0.4758   -0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0807   -0.0748    0.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9748    1.2638    0.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7828    0.1743    0.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0775    0.7561    1.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0070    0.4258   -1.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0762    1.7290   -0.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0422    2.3776   -1.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2676    1.0144   -1.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3939    0.0709    1.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3123   -1.2573    0.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3181   -0.3779   -0.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6497   -0.7133    1.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4181    0.9572    0.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3296    2.2839    0.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8325    0.1715    0.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3114   -3.1129   -0.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4112   -3.2472   -0.7000 H   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
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 12  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  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
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  2  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07001

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JIIBOYBTIWHZFJ-ZETCQYMHSA-N/SDF?record_type=3d

> <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

$$$$