Mrv1533007131513512D          

 27 26  0  0  1  0            999 V2000
   -0.4547    1.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2598   -1.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9743   -1.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4547   -1.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9743   -0.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4547   -0.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2598    0.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4547    1.0875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2598   -0.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1691    0.6750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0459    1.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7604   -1.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4748   -1.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0459   -1.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4748   -0.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0459   -0.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7604    0.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0459    1.0875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7604   -0.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3314    0.6750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.4500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -5.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -4.2750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -4.2750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.2750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2598    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7604    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  1  1  0  0  0  0
  8  7  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
  8 10  1  6  0  0  0
 13 12  2  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  2  0  0  0  0
 18 11  1  0  0  0  0
 18 17  1  0  0  0  0
 19 15  2  0  0  0  0
 19 16  1  0  0  0  0
 19 17  1  0  0  0  0
 18 20  1  6  0  0  0
 25 21  1  0  0  0  0
 25 22  1  0  0  0  0
 25 23  2  0  0  0  0
 25 24  2  0  0  0  0
  8 26  1  6  0  0  0
 18 27  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB012942

> <DATABASE_NAME>
foodb

> <SMILES>
OS(O)(=O)=O.[H][C@@](C)(N)CC1=CC=CC=C1.[H][C@@](C)(N)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/2C9H13N.H2O4S/c2*1-8(10)7-9-5-3-2-4-6-9;1-5(2,3)4/h2*2-6,8H,7,10H2,1H3;(H2,1,2,3,4)/t2*8-;/m00./s1

> <INCHI_KEY>
PYHRZPFZZDCOPH-QXGOIDDHSA-N

> <FORMULA>
C18H28N2O4S

> <MOLECULAR_WEIGHT>
368.49

> <EXACT_MASS>
368.176978564

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
16.080418335804367

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
bis((2S)-1-phenylpropan-2-amine); sulfuric acid

> <ALOGPS_LOGP>
1.85

> <JCHEM_LOGP>
1.8042504816666665

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.01443581771614

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
43.7052

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.74e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bis(amphetamine); sulfuric acid

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB012942

> <GENERIC_NAME>
Fabatin

$$$$