Cholesterol.mol
  Mrv0541 02231218192D          

 31 34  0  0  0  0            999 V2000
   -3.3576   -2.6469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3576   -1.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6431   -1.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6431   -3.0594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9286   -2.6469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2142   -3.0594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4997   -2.6469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4997   -1.8219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2148   -1.4094    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9994   -1.6643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4843   -0.9969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9994   -0.3294    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2543    0.4552    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0512    0.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647    1.4656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0616    1.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2752    2.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0721    2.6895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6918    3.0594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6710    1.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2148   -0.5844    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2148    0.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4997   -0.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2142   -0.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2142   -1.4094    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9286   -1.8219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9286   -0.9969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0721   -3.0594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2142   -2.2344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4997   -0.9969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2148   -2.2344    0.0000 H   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
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  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 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 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 18  1  0  0  0  0
 17 19  1  0  0  0  0
 13 20  1  6  0  0  0
 12 21  1  0  0  0  0
  9 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  8 25  1  0  0  0  0
 25 26  1  0  0  0  0
  3 26  1  0  0  0  0
  5 26  1  0  0  0  0
 26 27  1  1  0  0  0
  1 28  1  0  0  0  0
 25 29  1  6  0  0  0
  8 30  1  1  0  0  0
  9 31  1  6  0  0  0
M  END
> <DATABASE_ID>
YMDB00313

> <DATABASE_NAME>
YMDB

> <SMILES>
[H][C@@]12CC[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2CC(O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21?,22+,23-,24+,25+,26+,27-/m1/s1

> <INCHI_KEY>
HVYWMOMLDIMFJA-FNOPAARDSA-N

> <FORMULA>
C27H46O

> <MOLECULAR_WEIGHT>
386.6535

> <EXACT_MASS>
386.354866094

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
50.70446346685353

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-ol

> <ALOGPS_LOGP>
7.02

> <JCHEM_LOGP>
7.112889030666665

> <ALOGPS_LOGS>
-7.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.20428950550382

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3972437702926293

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
120.61649999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.79e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cholest-5-en-3-ol

> <JCHEM_VEBER_RULE>
1

> <YMDB_ID>
YMDB00313

> <GENERIC_NAME>
Cholesterol

> <SYNONYMS>
(-)-Cholesterol; (+)-ent-Cholesterol; (20bFH)-cholest-5-en-3b-ol; (3b)-cholest-5-en-3-ol; (3beta)-Cholest-5-en-3-ol; 20-epi-cholesterol; 20-iso-cholesterol; 20bFH-cholest-5-en-3b-ol; 3beta-Hydroxycholest-5-ene; 5-Cholesten-3B-ol; 5-Cholesten-3beta-ol; 5:6-Cholesten-3-ol; 5:6-Cholesten-3beta-ol; Cholest-5-en-3-ol; cholest-5-en-3b-ol; Cholest-5-en-3beta-ol; Cholesterin; Cholesterine; Cholesterol; Cholesterol base H; Cholesteryl alcohol; Cholestrin; Cholestrol; Cordulan; Dastar; Dusoline; Dusoran; Dythol; epicholesterin; Epicholesterol; Hydrocerin; Kathro; Lanol; Nimco cholesterol base H; Super hartolan; Tegolan

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