Mrv0541 04241312252D          

 28 32  0  0  0  0            999 V2000
   20.7380  -13.9364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2188  -14.5776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6681  -15.2694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4650  -15.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5082  -14.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2227  -13.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2227  -15.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9371  -15.0571    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.9371  -14.2321    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.6516  -13.8196    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.6516  -15.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3661  -15.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3661  -14.2321    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.3661  -12.5821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6516  -12.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0805  -13.8196    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.8076  -12.7001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.0805  -12.9946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.8774  -14.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3267  -13.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9371  -13.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9371  -15.8821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6516  -14.6446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3661  -13.4071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2941  -14.6165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0805  -12.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8076  -11.8751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5220  -12.2876    0.0000 C   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  2  0  0  0  0
  1  5  2  0  0  0  0
  6  5  1  0  0  0  0
  5  4  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
 10  9  1  0  0  0  0
  9  8  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 10 13  1  0  0  0  0
 15 10  1  0  0  0  0
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 17 20  1  0  0  0  0
 18 16  1  0  0  0  0
  9 21  1  1  0  0  0
  8 22  1  6  0  0  0
 10 23  1  6  0  0  0
 13 24  1  1  0  0  0
 16 25  1  6  0  0  0
 18 26  1  1  0  0  0
 17 27  1  1  0  0  0
 17 28  1  6  0  0  0
M  END
> <DATABASE_ID>
DB06718

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC3=NNC=C3C[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C21H32N2O/c1-19-11-13-12-22-23-18(13)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)24/h12,14-17,24H,4-11H2,1-3H3,(H,22,23)/t14-,15+,16-,17-,19-,20-,21-/m0/s1

> <INCHI_KEY>
LKAJKIOFIWVMDJ-IYRCEVNGSA-N

> <FORMULA>
C21H32N2O

> <MOLECULAR_WEIGHT>
328.4916

> <EXACT_MASS>
328.251463656

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0002275973824479388

> <JCHEM_AVERAGE_POLARIZABILITY>
39.330546986178305

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,10S,13R,14S,17S,18S)-2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.0^{2,10}.0^{4,8}.0^{14,18}]icosa-4,7-dien-17-ol

> <ALOGPS_LOGP>
4.33

> <JCHEM_LOGP>
3.8072400120000003

> <ALOGPS_LOGS>
-5.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.23405245801257

> <JCHEM_PKA_STRONGEST_BASIC>
3.357267213605065

> <JCHEM_POLAR_SURFACE_AREA>
48.91

> <JCHEM_REFRACTIVITY>
96.79769999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06718

> <DRUG_GROUPS>
approved; vet_approved

> <GENERIC_NAME>
Stanozolol

> <SYNONYMS>
Androstanazol; Androstanazole; Estanozolol; Stanozolol

> <INTERNATIONAL_BRANDS>
Stromba; Winstrol; Winstrol Depot

$$$$