1C2
  Mrv0541 02241213032D          

 27 28  0  0  0  0            999 V2000
   -4.1744   -0.1624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4599    0.2501    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0474   -0.4643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8724    0.9646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7455    0.6626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0310    0.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0310   -0.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3165    0.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6021    0.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1124    0.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8269    0.2501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5414    0.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5414    1.4876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2558    0.2501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9703    0.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6848    1.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3828   -0.0518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5578    1.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8269   -0.5749    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5414   -0.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5414   -1.8124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2558   -0.5749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9703   -0.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1124   -0.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6021   -0.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3165   -0.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3326   -0.2829    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  8  2  0  0  0  0
  7 26  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 19 20  1  6  0  0  0
 19 24  1  0  0  0  0
 19 27  1  1  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06887

> <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-/m0/s1

> <INCHI_KEY>
InChIKey=PPSSYXOFPICMQD-ZDUSSCGKSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
38.91196332184987

> <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-[(3S)-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>
125.03999999999999

> <JCHEM_REFRACTIVITY>
94.08199999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.10e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06887

> <DRUG_GROUPS>
experimental

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

$$$$