444394
  -OEChem-10051721113D

 55 57  0     1  0  0  0  0  0999 V2000
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   -7.1411    3.5727   -0.2359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3935    1.9639    0.7622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6278   -0.9951   -0.9849 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6773   -0.6210    0.6133 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3451    0.1537   -0.4499 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0278    0.8531    0.3251 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5349    1.1056    0.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5075   -1.5751   -0.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0063   -1.3106   -0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1901   -0.9039    0.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8360    0.4215   -0.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5501   -1.3319    1.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4198   -0.7317   -0.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3917    0.8294    0.8565 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6439    0.2590   -1.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9134   -1.5904    1.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7832   -0.9901   -0.9240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5299   -1.4195    0.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7618    1.0759    0.9445 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0140    0.5054   -1.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5729    0.9140   -0.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9510   -1.6905    0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0429   -1.1378   -1.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8932   -0.1494   -0.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6080    1.3202   -0.7657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4898    2.2808    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9432   -0.8205    1.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0399    0.3551   -1.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6876    1.1500   -0.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7915    0.9954    1.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7508    2.1523    0.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2991   -2.6160    0.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2309   -1.4754   -1.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5521   -1.9825   -0.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3308   -1.5602    0.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5841    2.6068    1.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0843   -1.4682    2.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1437   -0.4031   -1.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8098    0.9411    1.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2209   -0.0609   -2.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4783   -1.9199    2.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2156   -0.8740   -1.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1988    1.3874    1.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6460    0.3783   -2.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6401    1.1041   -0.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1397   -0.3008   -1.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB07909

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/OBWILOKKNDYPLX-HBMCJLEFSA-N/SDF?record_type=3d

> <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

$$$$