84621
  -OEChem-10051722573D

 38 40  0     0  0  0  0  0  0999 V2000
    0.7055    0.1773   -0.5714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1935    2.7797    0.2873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7908   -2.1019   -0.6606 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9747   -0.1204    1.7245 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9824   -0.2811   -0.4903 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4202    0.3990    0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8055   -0.8526   -0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2476    1.4825   -0.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6269    1.5572    0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6432    0.2519   -0.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4158   -0.9090   -0.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8099    0.4554    0.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5988   -2.0107   -0.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4160    2.7248   -0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5825   -0.7054    0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9781   -1.9362   -0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8957   -0.0845    0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4403   -0.0136    0.5998 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6987   -0.8562    1.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3996    0.6239   -0.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5998   -0.2154   -0.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0658   -0.9224    0.8581 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7667    0.5577   -1.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3328    1.3850    0.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1798   -2.9993   -0.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4428    2.6631   -0.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9809    3.6076   -0.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0502    2.8925    0.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6559   -0.6493    0.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5802   -2.8398   -0.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0912    2.8064   -0.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3868   -2.7040   -1.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2940   -1.4137    1.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7738    1.2430   -1.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7046   -1.5289    1.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1715    1.1157   -1.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3698    0.2299   -1.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868   -0.8428    0.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 18  1  0  0  0  0
  2  9  1  0  0  0  0
  2 31  1  0  0  0  0
  3 11  1  0  0  0  0
  3 32  1  0  0  0  0
  4 18  2  0  0  0  0
  5 21  1  0  0  0  0
  5 37  1  0  0  0  0
  5 38  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  2  0  0  0  0
  7 11  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
 10 11  2  0  0  0  0
 12 15  1  0  0  0  0
 12 24  1  0  0  0  0
 13 16  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  2  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 19 22  1  0  0  0  0
 19 33  1  0  0  0  0
 20 23  2  0  0  0  0
 20 34  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13039

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=C(OC(=O)C2=CC=C(N)C=C2)C(O)=C2C=CC=CC2=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C18H15NO4/c1-10-15(20)13-4-2-3-5-14(13)16(21)17(10)23-18(22)11-6-8-12(19)9-7-11/h2-9,20-21H,19H2,1H3

> <INCHI_KEY>
YLMPBJUYFTWHKJ-UHFFFAOYSA-N

> <FORMULA>
C18H15NO4

> <MOLECULAR_WEIGHT>
309.321

> <EXACT_MASS>
309.100107967

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
31.493348736462096

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,4-dihydroxy-3-methylnaphthalen-2-yl 4-aminobenzoate

> <ALOGPS_LOGP>
3.68

> <JCHEM_LOGP>
4.351522777333333

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.74034371158191

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.552232681316188

> <JCHEM_PKA_STRONGEST_BASIC>
2.5395200924662706

> <JCHEM_POLAR_SURFACE_AREA>
92.78

> <JCHEM_REFRACTIVITY>
88.01450000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aminaphtone

> <JCHEM_VEBER_RULE>
0

$$$$