MDW
  Mrv0541 02241213542D          

 29 31  0  0  0  0            999 V2000
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   -2.6505   -1.5763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3649   -1.9888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3649    0.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9360   -0.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2215   -0.7513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5070   -0.3388    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5070    0.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2215    1.7237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5070   -1.9888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2074   -1.5763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9219   -0.3388    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3344   -1.0533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5094    0.3757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6364    0.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6364    0.8987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3508    1.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0653    0.8987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7798    1.3112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3508   -0.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1 14  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  6  0  0  0
  9 17  1  0  0  0  0
  9 29  1  1  0  0  0
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 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08170

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(N(CCC2=CC(O)=C(OC)C=C12)S(=O)(=O)C1=CC=C(OC)C=C1)C(=O)NO

> <INCHI_IDENTIFIER>
InChI=1S/C18H20N2O7S/c1-26-12-3-5-13(6-4-12)28(24,25)20-8-7-11-9-15(21)16(27-2)10-14(11)17(20)18(22)19-23/h3-6,9-10,17,21,23H,7-8H2,1-2H3,(H,19,22)/t17-/m1/s1

> <INCHI_KEY>
AYFCYVLVRYQGME-QGZVFWFLSA-N

> <FORMULA>
C18H20N2O7S

> <MOLECULAR_WEIGHT>
408.426

> <EXACT_MASS>
408.099121694

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.023759415021050702

> <JCHEM_AVERAGE_POLARIZABILITY>
39.57747130431126

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R)-N,6-dihydroxy-7-methoxy-2-(4-methoxybenzenesulfonyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxamide

> <ALOGPS_LOGP>
1.02

> <JCHEM_LOGP>
1.0518977426666667

> <ALOGPS_LOGS>
-2.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.866110506886965

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.641231706392265

> <JCHEM_PKA_STRONGEST_BASIC>
-4.570204648524618

> <JCHEM_POLAR_SURFACE_AREA>
125.39999999999999

> <JCHEM_REFRACTIVITY>
100.25550000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08170

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1R)-N,6-DIHYDROXY-7-METHOXY-2-[(4-METHOXYPHENYL)SULFONYL]-1,2,3,4-TETRAHYDROISOQUINOLINE-1-CARBOXAMIDE

$$$$