SK2
  Mrv0541 02241214102D          

 30 32  0  0  0  0            999 V2000
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   -3.9664    0.4448    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5539   -0.2697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3789    1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2519    0.8573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5374    0.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5374   -0.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8229    0.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1085    0.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3940    0.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3205    0.4448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3205   -0.3802    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0349   -0.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0349   -1.6177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7494   -0.3802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4639   -0.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8229   -0.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0349    0.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0349    1.6823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7494    0.4448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4639    0.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1784   -0.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -0.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6073   -0.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8262   -0.0883    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 19  2  0  0  0  0
  8  9  1  0  0  0  0
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  9 18  2  0  0  0  0
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 15 16  1  0  0  0  0
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 25 26  2  0  0  0  0
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 28 29  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08549

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(CC2=C(CN1C(=O)OCC1=CC=CC=C1)C=C(NS(O)(=O)=O)C=C2)C(=O)NC

> <INCHI_IDENTIFIER>
InChI=1S/C19H21N3O6S/c1-20-18(23)17-10-14-7-8-16(21-29(25,26)27)9-15(14)11-22(17)19(24)28-12-13-5-3-2-4-6-13/h2-9,17,21H,10-12H2,1H3,(H,20,23)(H,25,26,27)/t17-/m0/s1

> <INCHI_KEY>
MFDBNNQUDZFSES-KRWDZBQOSA-N

> <FORMULA>
C19H21N3O6S

> <MOLECULAR_WEIGHT>
419.452

> <EXACT_MASS>
419.115106109

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.00000000502419

> <JCHEM_AVERAGE_POLARIZABILITY>
42.10596523343274

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.06

> <JCHEM_LOGP>
1.1238234563333334

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.032104383096874

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.3696324486545721

> <JCHEM_PKA_STRONGEST_BASIC>
-4.356872965518974

> <JCHEM_POLAR_SURFACE_AREA>
125.03999999999998

> <JCHEM_REFRACTIVITY>
104.88900000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08549

> <DRUG_GROUPS>
experimental

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

$$$$