2UN
  Mrv0541 02241213072D          

 28 29  0  0  0  0            999 V2000
    2.1232   -2.7844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1407   -1.9596    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9655   -1.9771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3159   -1.9421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1582   -1.1348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4526   -0.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7296   -1.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4702    0.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7646    0.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0415    0.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0240   -0.6769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6640    0.5755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3871    0.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1101   -0.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8157    0.2086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1277   -1.0438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8507   -1.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9898   -0.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3328   -1.0438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4365   -1.8622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4174   -1.2503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7843    0.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3567    1.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7540    2.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3264    3.0355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5016    3.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1043    2.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5319    1.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  2  0  0  0  0
 19 20  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  2  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06989

> <DATABASE_NAME>
drugbank

> <SMILES>
COC(=O)C(CC1=CC=CC=C1)(CC1=CC=C(NS(O)(=O)=O)C=C1)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C19H21NO7S/c1-26-17(21)19(18(22)27-2,12-14-6-4-3-5-7-14)13-15-8-10-16(11-9-15)20-28(23,24)25/h3-11,20H,12-13H2,1-2H3,(H,23,24,25)

> <INCHI_KEY>
SUACYXRSGYYBGT-UHFFFAOYSA-N

> <FORMULA>
C19H21NO7S

> <MOLECULAR_WEIGHT>
407.438

> <EXACT_MASS>
407.103872721

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999999957071952

> <JCHEM_AVERAGE_POLARIZABILITY>
40.12603039285295

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{4-[2-benzyl-3-methoxy-2-(methoxycarbonyl)-3-oxopropyl]phenyl}sulfamic acid

> <ALOGPS_LOGP>
1.37

> <JCHEM_LOGP>
2.7083774273333328

> <ALOGPS_LOGS>
-4.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.373186449830634

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.3668294976759505

> <JCHEM_PKA_STRONGEST_BASIC>
-6.924060007984107

> <JCHEM_POLAR_SURFACE_AREA>
119.0

> <JCHEM_REFRACTIVITY>
100.91600000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.57e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06989

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
{4-[2-BENZYL-3-METHOXY-2-(METHOXYCARBONYL)-3-OXOPROPYL]PHENYL}SULFAMIC ACID

$$$$