9887303
  -OEChem-10051719523D

 57 60  0     0  0  0  0  0  0999 V2000
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   -6.6878    2.9088   -0.0744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6305    0.8674    0.2582 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4492   -3.5830   -0.0141 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7712    0.7572    1.7754 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6180    1.4917   -1.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1076    1.4459    1.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9872    2.3164    0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1001    0.1510    0.5364 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4866    0.4972   -0.7820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8049    1.7816    2.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1035   -0.3194    2.8361 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2221    2.5125   -2.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8529    0.7060   -1.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0319   -0.7578    0.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8271   -0.1283   -1.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3853   -1.3454   -0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7891   -1.0366   -1.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2945   -2.2820   -0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1213   -1.7598   -0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3168   -0.4134   -0.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1233   -2.6624    0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6272    0.0870   -0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7003   -0.8110    0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4314   -2.1829    0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8960    1.4588   -0.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0106   -0.3108    0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2593    1.0553    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2041    1.9383   -0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6219    1.5575    0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8924    0.6957    1.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4513    2.0616    2.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2363    3.0967    0.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9347    2.8466    0.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8922    1.2989    2.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2709    2.2892    3.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4905    2.5481    1.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6768    0.1120    3.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2062   -0.7679    3.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7007   -1.1307    2.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0861    2.0453   -3.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2861    3.0234   -1.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9983    3.2776   -2.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1568   -0.0703   -0.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6548    0.2034   -2.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7089    1.3723   -1.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6889   -1.0110    1.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1212    0.0819   -2.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3056   -1.4916   -2.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5104    0.2940   -0.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9630   -3.7296    0.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2410   -2.8912    0.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0865    2.1673   -0.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8374   -1.0001    0.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7509   -4.9033    0.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6107    3.2373   -0.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 55  1  0  0  0  0
  2 30  1  0  0  0  0
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 29 56  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02258

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1(C)CCC(C)(C)C2=CC(=CC=C12)C(=N/O)\C1=CC=C2C=C(C=CC2=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H27NO3/c1-25(2)11-12-26(3,4)22-15-19(9-10-21(22)25)23(27-30)18-7-5-17-14-20(24(28)29)8-6-16(17)13-18/h5-10,13-15,30H,11-12H2,1-4H3,(H,28,29)/b27-23-

> <INCHI_KEY>
RNZIUDLOJHVHLZ-VYIQYICTSA-N

> <FORMULA>
C26H27NO3

> <MOLECULAR_WEIGHT>
401.4975

> <EXACT_MASS>
401.199093735

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.183521514885438

> <JCHEM_AVERAGE_POLARIZABILITY>
45.83540676121789

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[(Z)-(hydroxyimino)(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]naphthalene-2-carboxylic acid

> <ALOGPS_LOGP>
6.70

> <JCHEM_LOGP>
6.38465821707181

> <ALOGPS_LOGS>
-6.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.64638169859434

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.029006716793181

> <JCHEM_PKA_STRONGEST_BASIC>
2.931875077292388

> <JCHEM_POLAR_SURFACE_AREA>
69.89000000000001

> <JCHEM_REFRACTIVITY>
119.6912

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.86e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$