CTF
  Mrv0541 02241213312D          

 32 35  0  0  0  0            999 V2000
    2.0197   -0.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3924   -2.0055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8880   -0.9493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7394    0.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9272    0.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3954   -0.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1121   -1.2296    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3362   -1.5099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8318   -0.4537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6757   -0.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4878   -0.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2712    1.0982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9909    1.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4167    0.1272    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9485   -0.5035    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6682   -1.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1439   -1.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6970    0.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5091    1.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0409    0.4176    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7606   -0.3583    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4008    1.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8655    0.3908    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0948   -0.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4120   -0.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3718    1.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1891    0.9293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0063    0.8165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0403    0.5736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3249   -0.9499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6207   -0.9252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6174    0.9194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2  7  2  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
 10 11  2  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 29  1  1  0  0  0
 15 16  1  0  0  0  0
 15 21  1  0  0  0  0
 15 30  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 31  1  1  0  0  0
 23 24  1  0  0  0  0
 23 26  1  6  0  0  0
 23 32  1  1  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  3  0  0  0  0
M  END
> <DATABASE_ID>
DB07596

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H28N2O4S/c1-21-9-7-15-16(18(21)6-4-14(21)8-10-22)5-3-13-11-20(27-28(23,24)25)19(26-2)12-17(13)15/h11-12,14-16,18H,3-9H2,1-2H3,(H2,23,24,25)/t14-,15+,16-,18+,21-/m1/s1

> <INCHI_KEY>
NTSPHKOMJMBWOU-NNKXXINSSA-N

> <FORMULA>
C21H28N2O4S

> <MOLECULAR_WEIGHT>
404.523

> <EXACT_MASS>
404.176978084

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00031796606505768026

> <JCHEM_AVERAGE_POLARIZABILITY>
44.38563512184681

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.90

> <JCHEM_LOGP>
3.237746699333333

> <ALOGPS_LOGS>
-4.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.497481113081804

> <JCHEM_PKA_STRONGEST_BASIC>
-4.876527739766756

> <JCHEM_POLAR_SURFACE_AREA>
102.41

> <JCHEM_REFRACTIVITY>
106.1739

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.59e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07596

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(17beta)-17-(cyanomethyl)-2-methoxyestra-1(10),2,4-trien-3-yl sulfamate

$$$$