17-Hydroxy-pregnenolone sulfate.mol
  Mrv0541 02231218312D          

 31 34  0  0  0  0            999 V2000
   -1.1041   -0.1492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8185   -0.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8185   -1.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1041   -1.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896   -1.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3249   -1.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0394   -1.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0394   -0.5617    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7538   -0.1492    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5384   -0.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0234    0.2633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5384    0.9307    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2861    1.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9619    0.8062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3580    2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7538    0.6758    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7538    1.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0393    1.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3249    0.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3249   -0.1492    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3896   -0.5617    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3896    0.2633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2029    1.6844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2475   -1.3867    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6600   -2.1012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8350   -0.6723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5330   -1.7992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9619   -0.9742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3249   -0.9742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0394    0.2633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7538   -0.9742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 12 16  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  1  0  0  0  0
  1 21  1  0  0  0  0
  5 21  1  0  0  0  0
 21 22  1  1  0  0  0
 12 23  1  6  0  0  0
 24 25  2  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  0  0  0  0
  3 27  1  0  0  0  0
 20 29  1  6  0  0  0
  8 30  1  1  0  0  0
  9 31  1  6  0  0  0
M  END
> <DATABASE_ID>
DBMET00500

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2CC(CC[C@]12C)OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H32O6S/c1-13(22)21(23)11-8-18-16-5-4-14-12-15(27-28(24,25)26)6-9-19(14,2)17(16)7-10-20(18,21)3/h4,15-18,23H,5-12H2,1-3H3,(H,24,25,26)/t15?,16-,17+,18+,19+,20+,21+/m1/s1

> <INCHI_KEY>
OMOKWYAQVYBHMG-QUPIPBJSSA-N

> <FORMULA>
C21H32O6S

> <MOLECULAR_WEIGHT>
412.54

> <EXACT_MASS>
412.191959446

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0000019925227204

> <JCHEM_AVERAGE_POLARIZABILITY>
44.52865269897698

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1R,3aS,3bR,9aR,9bS,11aS)-1-acetyl-1-hydroxy-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
0.37

> <JCHEM_LOGP>
2.8889190976666677

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.699649944980514

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.3632757007229306

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8049717924397233

> <JCHEM_POLAR_SURFACE_AREA>
100.9

> <JCHEM_REFRACTIVITY>
105.14849999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00500

> <NAME>
17-Hydroxypregnenolone sulfate

$$$$