Mrv0541 02231220312D          

 29 33  0  0  1  0            999 V2000
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    9.5422   -6.8386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -6.8386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6675   -5.6558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2094   -4.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1481   -5.7127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5549   -5.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1109   -6.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8366   -5.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5250   -4.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5585   -7.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4596   -6.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9727   -6.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0309   -4.8710    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7711   -6.6218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3124   -5.9961    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8860   -6.0817    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2470   -7.3597    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8206   -7.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6239   -6.4506    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9849   -7.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6734   -7.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2630   -5.1725    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1975   -6.5362    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5286   -7.1096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0526   -7.7468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8046   -4.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0989   -4.1052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9103   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 23  5  1  1  0  0  0
 24  6  1  1  0  0  0
  7 14  1  0  0  0  0
  7  8  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 10  1  0  0  0  0
 10 23  1  0  0  0  0
 11 19  1  0  0  0  0
 11 18  1  0  0  0  0
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 18 24  1  0  0  0  0
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 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
 25 26  1  0  0  0  0
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 14 28  1  1  0  0  0
 20  4  1  1  0  0  0
 17  3  1  6  0  0  0
 16  2  1  6  0  0  0
 18  1  1  6  0  0  0
 29 13  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0006001

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC3=C(C[C@]12C)C(=O)NN3

> <INCHI_IDENTIFIER>
InChI=1S/C21H32N2O2/c1-19-11-14-17(22-23-18(14)24)10-12(19)4-5-13-15(19)6-8-20(2)16(13)7-9-21(20,3)25/h12-13,15-16,25H,4-11H2,1-3H3,(H2,22,23,24)/t12-,13+,15-,16-,19-,20-,21-/m0/s1

> <INCHI_KEY>
SWPAIUOYLTYQKK-YEZTZDHTSA-N

> <FORMULA>
C21H32N2O2

> <MOLECULAR_WEIGHT>
344.491

> <EXACT_MASS>
344.246378278

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
40.0650876411583

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,10S,13R,14S,17S,18S)-17-hydroxy-2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.0²,¹⁰.0⁴,⁸.0¹⁴,¹⁸]icos-4(8)-en-5-one

> <ALOGPS_LOGP>
2.30

> <JCHEM_LOGP>
2.4977989279999995

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.508314143020279

> <JCHEM_PKA_STRONGEST_BASIC>
2.326000493361026

> <JCHEM_POLAR_SURFACE_AREA>
61.36

> <JCHEM_REFRACTIVITY>
109.13449999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.18e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,10S,13R,14S,17S,18S)-17-hydroxy-2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.0²,¹⁰.0⁴,⁸.0¹⁴,¹⁸]icos-4(8)-en-5-one

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0006001

> <GENERIC_NAME>
3'-Hydroxystanozolol

> <SYNONYMS>
(5 ,17 )-1',2'-dihydro-17-hydroxy-17-methyl-5'H-Androst-2-eno[3,2-c]pyrazol-5'-one; 3'-Hydroxystanazolol

$$$$