Mrv1718010311712382D          

 26 27  0  0  0  0            999 V2000
   -1.4306    0.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4333    0.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7214   -0.2656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7248    1.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0048    0.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0063    0.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7123   -0.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4304    0.1445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4335    0.9791    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7108    1.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1472    1.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8621    0.9783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5753    1.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1472    2.2146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1470   -0.2641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8615    0.1486    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5753    0.5610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4488    0.8629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2734   -0.5647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1440   -0.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8612    0.1437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1429   -1.0924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8565   -1.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4363   -2.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2609   -0.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5631   -1.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  2  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
  8 20  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
  1  2  2  0  0  0  0
 23 24  1  0  0  0  0
  2  3  1  0  0  0  0
 23 25  1  0  0  0  0
  3  6  2  0  0  0  0
 23 26  1  0  0  0  0
  5  4  2  0  0  0  0
M  END
> <DATABASE_ID>
DB06887

> <DATABASE_NAME>
drugbank

> <SMILES>
CNC(=O)[C@@H]1CC2=CC=C(NS(O)(=O)=O)C=C2CN1C(=O)OC(C)(C)C

> <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>
PPSSYXOFPICMQD-ZDUSSCGKSA-N

> <FORMULA>
C16H23N3O6S

> <MOLECULAR_WEIGHT>
385.435

> <EXACT_MASS>
385.130756173

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
38.54083233099992

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <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_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>
125.04

> <JCHEM_REFRACTIVITY>
94.082

> <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>
[(3S)-3-(Methylcarbamoyl)-2-{[(2-methyl-2-propanyl)oxy]carbonyl}-1,2,3,4-tetrahydro-7-isoquinolinyl]sulfamic acid

$$$$