45273683
  -OEChem-10051721023D

 34 36  0     1  0  0  0  0  0999 V2000
    0.0610   -2.3599    0.3819 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9443   -2.6715   -0.0828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3110    1.4728   -0.2195 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0109    1.2115   -0.8313 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5360   -0.5081   -0.1948 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1801    2.9534    1.1875 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3881    0.9408   -0.2049 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3807    1.3947   -1.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4738    0.0422   -0.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1567   -1.1253   -0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1490    1.4992    1.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9554   -0.0668   -0.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5682   -1.4949   -0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3106   -1.3451    0.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0009    0.8836   -0.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6483   -1.6956    0.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3291    0.5428   -0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6476   -0.7363    0.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6459    1.0623    0.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3720    1.2965   -0.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5305    2.4591   -1.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5443    0.8664   -2.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4187    2.0253   -0.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9311    1.1341    1.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1984    1.1578    1.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4938   -0.8465   -0.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7731    1.8932   -0.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9044   -2.6976    0.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0856    3.2777    0.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0896    3.3008    2.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6568   -1.0640    0.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2956    1.9253   -0.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7621    0.7892    1.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9790    0.2663   -0.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2 13  2  0  0  0  0
  3 17  1  0  0  0  0
  3 19  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 26  1  0  0  0  0
  6 11  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 27  1  0  0  0  0
 16 18  2  0  0  0  0
 16 28  1  0  0  0  0
 17 18  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07431

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]1(CN)CNC2=C(SC3=C2C=C(OC)C=C3)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C13H15N3O2S/c1-18-8-2-3-10-9(4-8)11-12(19-10)13(17)16-7(5-14)6-15-11/h2-4,7,15H,5-6,14H2,1H3,(H,16,17)/t7-/m1/s1

> <INCHI_KEY>
TXYKBKYDFZQOCB-SSDOTTSWSA-N

> <FORMULA>
C13H15N3O2S

> <MOLECULAR_WEIGHT>
277.342

> <EXACT_MASS>
277.088497429

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9842363024230939

> <JCHEM_AVERAGE_POLARIZABILITY>
28.66776578160131

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(12R)-12-(aminomethyl)-4-methoxy-8-thia-11,14-diazatricyclo[7.5.0.0^{2,7}]tetradeca-1(9),2(7),3,5-tetraen-10-one

> <ALOGPS_LOGP>
1.01

> <JCHEM_LOGP>
1.1123915720000004

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.862812715402235

> <JCHEM_PKA_STRONGEST_BASIC>
8.795441269321818

> <JCHEM_POLAR_SURFACE_AREA>
76.38000000000001

> <JCHEM_REFRACTIVITY>
75.46529999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$