B98
  Mrv0541 02241213252D          

 20 22  0  0  0  0            999 V2000
    2.3682   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8267   -0.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2902    0.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7487    0.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0762    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0999    0.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0169   -0.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3177   -0.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0851   -0.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3652    0.9149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9251    0.3089    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4512    1.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7139    0.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5424    0.8550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8004   -0.5066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3175   -0.0120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1450   -1.7404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6414    1.2755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3579   -1.0880    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0774    0.8727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5 14  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  9 15  1  0  0  0  0
  9 17  2  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  6  0  0  0
 11 15  1  0  0  0  0
 11 20  1  1  0  0  0
 12 18  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07431

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB07431

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3R)-3-(aminomethyl)-9-methoxy-1,2,3,4-tetrahydro-5H-[1]benzothieno[3,2-e][1,4]diazepin-5-one

$$$$