HMDB03265.mol
  Mrv0541 02231219412D          

 29 33  0  0  0  0            999 V2000
   -3.1210   -0.1069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2960   -0.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0410    0.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7085    1.1627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3759    0.6778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7439   -0.7199    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9370   -0.5484    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6820    0.2362    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2341    0.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3849   -1.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4220   -0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6770   -0.2054    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1249    0.4077    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4840   -0.0338    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7389    0.7508    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1869    1.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3799    1.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1514   -0.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8188   -0.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5639    0.7508    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9980   -1.5018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4280    1.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8905    0.5915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0733    1.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0471    1.4159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3759    0.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3130   -0.8380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0886   -0.3892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1505   -1.3453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  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  3  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
  6 21  1  1  0  0  0
  8 22  1  1  0  0  0
 12 23  1  1  0  0  0
 15 24  1  1  0  0  0
 20 25  1  1  0  0  0
 20 26  1  6  0  0  0
 14 27  1  6  0  0  0
 13 28  1  6  0  0  0
  7 29  1  6  0  0  0
M  END
> <DATABASE_ID>
BMDB0003318

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])[C@@H](O)C3=C(C[C@]12C)C=NN3

> <INCHI_IDENTIFIER>
InChI=1S/C21H32N2O2/c1-19-10-12-11-22-23-17(12)18(24)16(19)5-4-13-14(19)6-8-20(2)15(13)7-9-21(20,3)25/h11,13-16,18,24-25H,4-10H2,1-3H3,(H,22,23)/t13-,14+,15+,16+,18-,19-,20+,21+/m1/s1

> <INCHI_KEY>
OCUSYXNRARMJHS-SUVJOWDWSA-N

> <FORMULA>
C21H32N2O2

> <MOLECULAR_WEIGHT>
344.491

> <EXACT_MASS>
344.246378278

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
40.060981178646905

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,9R,10R,13R,14S,17S,18S)-2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.0²,¹⁰.0⁴,⁸.0¹⁴,¹⁸]icosa-4(8),5-diene-9,17-diol

> <ALOGPS_LOGP>
2.93

> <JCHEM_LOGP>
2.700467837000001

> <ALOGPS_LOGS>
-4.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.344508357903038

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.751873326839224

> <JCHEM_PKA_STRONGEST_BASIC>
1.8941881561720926

> <JCHEM_POLAR_SURFACE_AREA>
69.14

> <JCHEM_REFRACTIVITY>
98.5375

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,9R,10R,13R,14S,17S,18S)-2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.0²,¹⁰.0⁴,⁸.0¹⁴,¹⁸]icosa-4(8),5-diene-9,17-diol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0003318

> <GENERIC_NAME>
4b-Hydroxystanozolol

> <SYNONYMS>
(4b,5a,17b)-17-methyl-2'H-Androst-2-eno[3,2-c]pyrazole-4,17-diol; 4b-OH-stanozolol; 4beta-Hydroxystanozolol; Cyclopenta[7,8]phenanthro[2,3-c]pyrazole 2'H-androst-2-eno[3,2-c]pyrazole-4,17-diol deriv.

$$$$