59868
  -OEChem-05201910523D

 31 32  0     1  0  0  0  0  0999 V2000
    2.1421   -1.7913   -0.2266 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4523    0.7929   -0.2533 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1625    0.5535    0.1946 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7227   -1.2221    0.0944 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0631    0.7483    0.1986 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3069    2.0076   -0.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3942   -0.5487   -0.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1457    2.0335    0.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0851   -0.4607   -0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7959    0.7021    0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1934   -0.3549    0.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6507   -0.2805   -0.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4599   -0.7201    0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4534   -1.4597    0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0397    0.7542    1.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8180    2.9184    0.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3015    2.0320   -1.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6116   -0.7044   -1.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7543   -1.4221    0.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1516    2.3108    1.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7143    2.7968   -0.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8906    1.6546    0.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7977   -1.2968   -0.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1514   -0.3939    1.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1091    0.6490    0.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7084   -0.2680   -1.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0469   -2.4075   -0.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4449   -1.4825    1.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4945   -1.3869   -0.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9091   -2.2123   -0.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5287   -0.6265    0.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  2 22  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  2  0  0  0  0
  4 13  1  0  0  0  0
  4 30  1  0  0  0  0
  4 31  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  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15130

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCN[C@@H]1CCC2=C(C1)SC(N)=N2

> <INCHI_IDENTIFIER>
InChI=1S/C10H17N3S/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8/h7,12H,2-6H2,1H3,(H2,11,13)/t7-/m1/s1

> <INCHI_KEY>
FASDKYOPVNHBLU-SSDOTTSWSA-N

> <FORMULA>
C10H17N3S

> <MOLECULAR_WEIGHT>
211.33

> <EXACT_MASS>
211.114318733

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
24.562156897944824

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6R)-N6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine

> <ALOGPS_LOGP>
2.18

> <JCHEM_LOGP>
1.7642826546666668

> <ALOGPS_LOGS>
-3.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.661047871514864

> <JCHEM_PKA_STRONGEST_BASIC>
10.310439610499934

> <JCHEM_POLAR_SURFACE_AREA>
50.94

> <JCHEM_REFRACTIVITY>
59.7672

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

$$$$