ENT
  Mrv0541 02241213362D          

 27 28  0  0  0  0            999 V2000
   -3.9477   -0.3710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2332    0.0415    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8207   -0.6730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6457    0.7560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5187    0.4540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8043    0.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8043   -0.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0898   -1.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0898    0.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3753    0.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3392    0.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0536    0.0415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0536   -0.7835    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7681   -1.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826   -0.7835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7681   -2.0210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826   -2.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3392   -1.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3753   -0.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7681    0.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826    0.0415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7681    1.2790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826    1.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8951    0.9770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    2.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1970    2.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5593   -0.4915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  2  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  1  0  0  0
 13 18  1  0  0  0  0
 13 27  1  6  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07719

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(CC2=C(CN1C(=O)OC(C)(C)C)C=C(NS(O)(=O)=O)C=C2)C(=O)NC

> <INCHI_IDENTIFIER>
InChI=1S/C16H23N3O6S/c1-16(2,3)25-15(21)19-9-11-7-12(18-26(22,23)24)6-5-10(11)8-13(19)14(20)17-4/h5-7,13,18H,8-9H2,1-4H3,(H,17,20)(H,22,23,24)/t13-/m1/s1

> <INCHI_KEY>
InChIKey=PPSSYXOFPICMQD-CYBMUJFWSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
38.8161740241087

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
385.130756173

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H23N3O6S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(3R)-2-[(tert-butoxy)carbonyl]-3-(methylcarbamoyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]sulfamic acid

> <ALOGPS_LOGP>
0.43

> <JCHEM_LOGP>
0.4533099866666669

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MASS>
385.435

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.1202344109346

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.369632456287234

> <JCHEM_PKA_STRONGEST_BASIC>
-4.35687955922509

> <JCHEM_POLAR_SURFACE_AREA>
125.03999999999998

> <JCHEM_REFRACTIVITY>
94.08200000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(3R)-2-(tert-butoxycarbonyl)-3-(methylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07719

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3(R)-METHYLCARBAMOYL-7-SULFOAMINO-3,4-DIHYDRO-1H-ISOQUINOLINE-2-CARBOXYLIC ACID TERT-BUTYL ESTER

$$$$