Mrv1572001271616222D          

 17 16  0  0  0  0            999 V2000
   -1.1312    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4168    1.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0122   -1.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0122   -0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2977   -1.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4168   -0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2977   -0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4168   -1.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2977    0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1312   -1.7531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0122    1.1344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4168    1.1344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6050    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6050   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7800    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4300   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6050   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12  2  1  0  0  0  0
 12  9  1  0  0  0  0
 17 13  1  0  0  0  0
 17 14  1  0  0  0  0
 17 15  2  0  0  0  0
 17 16  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM015379

> <DATABASE_NAME>
chemdb

> <SMILES>
CS(O)(=O)=O.CCOC(=O)C1=CC(N)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H11NO2.CH4O3S/c1-2-12-9(11)7-4-3-5-8(10)6-7;1-5(2,3)4/h3-6H,2,10H2,1H3;1H3,(H,2,3,4)

> <INCHI_KEY>
FQZJYWMRQDKBQN-UHFFFAOYSA-N

> <FORMULA>
C10H15NO5S

> <MOLECULAR_WEIGHT>
261.29

> <EXACT_MASS>
261.067093761

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
17.65579368346489

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 3-aminobenzoate; methanesulfonic acid

> <ALOGPS_LOGP>
2.12

> <JCHEM_LOGP>
1.5046047806666665

> <ALOGPS_LOGS>
-1.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.8898683256268916

> <JCHEM_POLAR_SURFACE_AREA>
52.32000000000001

> <JCHEM_REFRACTIVITY>
47.532300000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.50e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methanesulfonic acid; tricaine

> <JCHEM_VEBER_RULE>
0

> <NAME>
Benzoic acid, 3-amino-, ethyl ester, methanesulfonate (1:1)

> <CAS>
886-86-2

> <SYNONYMS>
Ethyl 3-aminobenzoate methanesulfonic acid salt

$$$$