Mrv1652311181917402D          

 28 31  0  0  0  0            999 V2000
10000.696110000.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.834910001.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.8349 9999.1494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5576 9998.3162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.6961 9997.9027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10002.121210000.3838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10001.4097 9999.1494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9999.9842 9999.9683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2697 9999.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2697 9998.7307    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.9842 9998.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.6954 9999.5558    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.6954 9998.7307    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.4099 9998.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.1244 9998.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.122510001.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.408010000.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.4080 9999.9766    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10002.1225 9999.5642    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10002.837010000.8016    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10002.8370 9999.9767    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10003.6216 9999.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.106510000.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.621610001.0567    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10003.621610001.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.335210002.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.905910002.2921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.335210001.4671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 10  4  1  6  0  0  0
 11 13  1  0  0  0  0
 13  5  1  6  0  0  0
  8 12  1  0  0  0  0
 12  1  1  1  0  0  0
 18 12  1  0  0  0  0
 18  7  1  6  0  0  0
 15 19  1  0  0  0  0
 19  6  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 28  1  6  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 24 20  1  0  0  0  0
 24 23  1  0  0  0  0
 19 21  1  0  0  0  0
 21  3  1  6  0  0  0
 16 20  1  0  0  0  0
 20  2  1  1  0  0  0
M  END
> <DATABASE_ID>
FDB022630

> <DATABASE_NAME>
foodb

> <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,2S,5R,7S,10R,11S,14S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-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>
1-[(1S,2S,5R,7S,10R,11S,14S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]ethanone

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB022630

> <GENERIC_NAME>
Allopregnanolone

$$$$