PO1
  Mrv0541 02241214052D          

 34 37  0  0  0  0            999 V2000
    2.5246   -0.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2443    0.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8973   -2.0494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6170   -1.2734    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3930   -0.9931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8411   -1.5537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3367   -0.4975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4322    0.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9004   -0.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1807   -0.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9928   -0.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7761    1.0543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4958    1.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0883    0.0833    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4435   -0.5474    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1632   -1.3233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6489   -1.4685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1920    0.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0041    1.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5360    0.3738    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2557   -0.4021    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8958    1.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3605    0.3470    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5898   -0.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9070   -0.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8669    0.9983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6841    0.8854    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5014    0.7726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7970    1.7027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5713    0.0682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4647    0.5298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8200   -0.9938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1158   -0.9691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1125    0.8756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1 11  2  0  0  0  0
  2  8  2  0  0  0  0
  2 12  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 31  1  1  0  0  0
 15 16  1  0  0  0  0
 15 21  1  0  0  0  0
 15 32  1  6  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  6  0  0  0
 20 23  1  0  0  0  0
 21 25  1  0  0  0  0
 21 33  1  1  0  0  0
 23 24  1  0  0  0  0
 23 26  1  6  0  0  0
 23 34  1  1  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08416

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=C(C=C(OC)C(OS(N)(=O)=O)=C4)[C@@]3([H])CC[C@]12C)OS(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H28N2O7S2/c1-19-8-7-12-13(15(19)5-6-18(19)28-30(21,24)25)4-3-11-9-17(27-29(20,22)23)16(26-2)10-14(11)12/h9-10,12-13,15,18H,3-8H2,1-2H3,(H2,20,22,23)(H2,21,24,25)/t12-,13+,15-,18-,19-/m0/s1

> <INCHI_KEY>
AQSNIXKAKUZPSI-SSTWWWIQSA-N

> <FORMULA>
C19H28N2O7S2

> <MOLECULAR_WEIGHT>
460.565

> <EXACT_MASS>
460.13379264

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0006063622700640558

> <JCHEM_AVERAGE_POLARIZABILITY>
47.49718611107241

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3aS,3bR,9bS,11aS)-8-methoxy-11a-methyl-7-(sulfamoyloxy)-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl sulfamate

> <ALOGPS_LOGP>
1.71

> <JCHEM_LOGP>
2.017750590333334

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.00327528100851

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.335045675759652

> <JCHEM_PKA_STRONGEST_BASIC>
-4.82973315095123

> <JCHEM_POLAR_SURFACE_AREA>
148.01000000000002

> <JCHEM_REFRACTIVITY>
109.42229999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08416

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(9BETA,13ALPHA,14BETA,17ALPHA)-2-METHOXYESTRA-1,3,5(10)-TRIENE-3,17-DIYL DISULFAMATE

$$$$