101998321
  -OEChem-10261720013D

 37 38  0     0  0  0  0  0  0999 V2000
   -2.6082   -0.1381   -2.4317 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3034   -2.2806    2.4174 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2932   -0.1695   -0.4122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9352    5.1994    0.2509 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9805    0.4439    1.3826 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2512   -1.9722    0.5357 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4685   -1.3833   -1.5206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9965   -0.3616    0.1093 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1414    1.7515   -0.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9673    1.0498    0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3306    1.0351   -0.8862 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1525    3.1457   -0.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0649    1.7426    0.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0467   -1.2897   -0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9451    3.8385    0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0538    3.1369    0.6887 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2108    0.4174    0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8559   -1.2755   -1.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2783   -2.2237    0.9915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8970   -2.1953   -1.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3194   -3.1437    0.8652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1285   -3.1295   -0.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2188   -0.7991    0.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3529   -1.3991   -0.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0054    0.2474   -1.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9509    1.7289   -1.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1170   -0.7931    0.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0158    3.6964   -0.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9370    1.2169    1.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9112    3.6710    1.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5371   -2.1978   -2.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5136   -3.8782    1.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9390   -3.8457   -0.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0928    5.5186   -0.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7085   -1.6000    1.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6258   -0.0486    1.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0036   -2.3721    0.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3 17  1  0  0  0  0
  3 23  1  0  0  0  0
  4 15  1  0  0  0  0
  4 34  1  0  0  0  0
  5 17  2  0  0  0  0
  6 24  1  0  0  0  0
  6 37  1  0  0  0  0
  7 24  2  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 17  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 15  2  0  0  0  0
 12 28  1  0  0  0  0
 13 16  2  0  0  0  0
 13 29  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 30  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 31  1  0  0  0  0
 21 22  1  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
 23 24  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01577

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]OC(=O)C([H])([H])OC(=O)C([H])([H])C1=C(N([H])C2=C(Cl)C([H])=C([H])C([H])=C2Cl)C([H])=C([H])C(O)=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C16H13Cl2NO5/c17-11-2-1-3-12(18)16(11)19-13-5-4-10(20)6-9(13)7-15(23)24-8-14(21)22/h1-6,19-20H,7-8H2,(H,21,22)

> <INCHI_KEY>
IUSFDHLZHGPYRJ-UHFFFAOYSA-N

> <FORMULA>
C16H13Cl2NO5

> <MOLECULAR_WEIGHT>
370.18

> <EXACT_MASS>
369.0170779

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
33.94300889753423

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2-{2-[(2,6-dichlorophenyl)amino]-5-hydroxyphenyl}acetyl)oxy]acetic acid

> <ALOGPS_LOGP>
4.16

> <JCHEM_LOGP>
3.579321276

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.840498276836197

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.193395684599372

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6836373467305571

> <JCHEM_POLAR_SURFACE_AREA>
95.86

> <JCHEM_REFRACTIVITY>
88.29600000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.44e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2-{2-[(2,6-dichlorophenyl)amino]-5-hydroxyphenyl}acetyl)oxy]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$