Mrv1718010311712392D          

 28 29  0  0  0  0            999 V2000
    2.8852   -0.0779    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1722   -1.2928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8867    0.7697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8867   -0.0552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6012    0.3318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4754    0.6381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2949   -0.7939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4577   -0.0552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1722    2.0072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1690   -0.4876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4577    0.7697    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7432    1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7432   -0.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0288    0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0288   -0.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1722    1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7087   -0.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1722   -0.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7087    1.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8867   -1.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4561   -0.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4561    0.7869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2992   -0.9908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4742   -2.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6012   -2.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8867    2.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7292    2.2630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1671   -0.9991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  1 10  1  0  0  0  0
  2 18  1  0  0  0  0
  2 20  1  0  0  0  0
  3 16  2  0  0  0  0
  4 18  2  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 18  1  0  0  0  0
  9 16  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 21  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  1  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 17  1  0  0  0  0
 17 21  2  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07719

> <DATABASE_NAME>
drugbank

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

> <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>
PPSSYXOFPICMQD-CYBMUJFWSA-N

> <FORMULA>
C16H23N3O6S

> <MOLECULAR_WEIGHT>
385.435

> <EXACT_MASS>
385.130756173

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
39.03758211770559

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-2-[(tert-butoxy)carbonyl]-N-methyl-7-(sulfoamino)-1,2,3,4-tetrahydroisoquinoline-3-carboximidic acid

> <ALOGPS_LOGP>
0.43

> <JCHEM_LOGP>
-2.67774648348734

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
-1.4102691617948606

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.4486305351863926

> <JCHEM_PKA_STRONGEST_BASIC>
12.080230601322203

> <JCHEM_POLAR_SURFACE_AREA>
128.53

> <JCHEM_REFRACTIVITY>
94.60369999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-2-(tert-butoxycarbonyl)-N-methyl-7-(sulfoamino)-3,4-dihydro-1H-isoquinoline-3-carboximidic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07719

> <DRUG_GROUPS>
experimental

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

$$$$