HOP
  Mrv0541 02241213432D          

 31 33  0  0  0  0            999 V2000
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   -4.5079   -1.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934   -2.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789   -2.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789   -1.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934   -1.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3644   -1.0186    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3644   -0.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.2189    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9355   -0.1936    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9355   -1.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2210    0.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2210    1.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934    1.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    1.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    0.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -0.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9224    1.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224    2.2814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6369    1.0439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513    1.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0658    1.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7803    1.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4947    1.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2092    1.4564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4947    0.2189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1557    0.5109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.3904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  5  1  6  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 29  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  6  0  0  0
  9 30  1  1  0  0  0
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 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07909

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(O)C[C@]([H])(CC[C@]1([H])C1=CC=C(C=C1)C(=O)NCCCC(O)=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H27NO4/c25-21-15-19(16-5-2-1-3-6-16)12-13-20(21)17-8-10-18(11-9-17)23(28)24-14-4-7-22(26)27/h1-3,5-6,8-11,19-21,25H,4,7,12-15H2,(H,24,28)(H,26,27)/t19-,20+,21-/m0/s1

> <INCHI_KEY>
OBWILOKKNDYPLX-HBMCJLEFSA-N

> <FORMULA>
C23H27NO4

> <MOLECULAR_WEIGHT>
381.4648

> <EXACT_MASS>
381.194008357

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9986193767126446

> <JCHEM_AVERAGE_POLARIZABILITY>
43.82394605616129

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-({4-[(1R,2S,4S)-2-hydroxy-4-phenylcyclohexyl]phenyl}formamido)butanoic acid

> <ALOGPS_LOGP>
3.30

> <JCHEM_LOGP>
3.278266940666667

> <ALOGPS_LOGS>
-5.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.621845498858887

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.140684998443464

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7204582353634845

> <JCHEM_POLAR_SURFACE_AREA>
86.63000000000001

> <JCHEM_REFRACTIVITY>
107.99979999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.98e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07909

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1S,2S,5S)2-(4-GLUTARIDYLBENZYL)-5-PHENYL-1-CYCLOHEXANOL

$$$$