Mrv1902 03201922392D          

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   -2.3726   -0.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3726   -1.4626    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6493   -1.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9493   -1.4626    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2337   -1.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4973   -1.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4973   -0.6226    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2337   -0.2259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9493   -0.6226    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2337    0.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4973    1.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1973    0.5829    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1973   -0.2259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9830   -0.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4497    0.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9830    0.8318    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1973    1.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2474    1.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0564    1.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5052    0.1940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2337   -1.0582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0564   -1.8914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 17 13  1  0  0  0  0
 12 13  1  0  0  0  0
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 10  9  1  0  0  0  0
  8  9  1  0  0  0  0
  9 24  1  6  0  0  0
  7  8  1  0  0  0  0
  8 23  1  1  0  0  0
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  2  1  1  0  0  0  0
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  3  2  1  0  0  0  0
 21 20  1  0  0  0  0
  3 26  1  6  0  0  0
  5 27  1  6  0  0  0
 28 20  2  0  0  0  0
M  END
> <DATABASE_ID>
DB11859

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15+,16-,17+,18-,19-,20-,21+/m0/s1

> <INCHI_KEY>
AURFZBICLPNKBZ-SYBPFIFISA-N

> <FORMULA>
C21H34O2

> <MOLECULAR_WEIGHT>
318.4935

> <EXACT_MASS>
318.255880332

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
38.51514782441207

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(1S,3aS,3bR,5aS,7R,9aS,9bS,11aS)-7-hydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]ethan-1-one

> <ALOGPS_LOGP>
4.28

> <JCHEM_LOGP>
3.9869379340000006

> <ALOGPS_LOGS>
-5.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.403041090785273

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.296396321121705

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3569558150513044

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
92.90669999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ritalinic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB11859

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Brexanolone

> <SYNONYMS>
3alpha-OH DHP; allopregnan-3α-ol-20-one; Allopregnanolone; Brexanolone

> <PRODUCTS>
Zulresso

$$$$