Mrv1652312081619112D          

 25 26  0  0  1  0            999 V2000
    0.1127    1.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8272    1.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8272    0.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1127    0.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6018    0.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6018    1.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1127   -0.7344    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5252   -1.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2998   -1.4489    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0143   -1.8614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3113    1.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0258    1.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0258    0.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3113    0.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5968    0.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5968    1.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3113   -0.7344    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7238   -1.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8988   -1.4489    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1843   -1.8614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.1614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.3364    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.5114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -4.3364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -4.3364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  7  4  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 17 14  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000960

> <DATABASE_NAME>
drugbank

> <SMILES>
OS(O)(=O)=O.N[C@H]1C[C@@H]1C1=CC=CC=C1.N[C@H]1C[C@@H]1C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/2C9H11N.H2O4S/c2*10-9-6-8(9)7-4-2-1-3-5-7;1-5(2,3)4/h2*1-5,8-9H,6,10H2;(H2,1,2,3,4)/t2*8-,9+;/m11./s1

> <INCHI_KEY>
BKPRVQDIOGQWTG-KAVFMPKWSA-N

> <FORMULA>
C18H24N2O4S

> <MOLECULAR_WEIGHT>
364.46

> <EXACT_MASS>
364.145678435

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
15.507465635372643

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
bis((1S,2R)-2-phenylcyclopropan-1-amine); sulfuric acid

> <ALOGPS_LOGP>
1.50

> <JCHEM_LOGP>
1.338882470333333

> <ALOGPS_LOGS>
-1.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.622454981560159

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
41.6966

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bis((1S,2R)-2-phenylcyclopropan-1-amine); sulfuric acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT000960

> <NAME>
Tranylcypromine sulfate

> <DRUG_DRUGBANK_ID>
DB00752

> <DRUG_NAME>
Tranylcypromine

> <CAS_NUMBER>
13492-01-8

> <UNII>
7ZAT6ES870

$$$$