5733
  -OEChem-10051720433D

 34 35  0     0  0  0  0  0  0999 V2000
   -5.2575   -2.4284   -0.5709 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1302    2.4248    1.2658 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9555   -2.2953    0.3163 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8851   -2.1581   -0.6068 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4463    0.5116    0.7447 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5136    1.2012    0.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5904    0.4910   -0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0003    1.6390   -1.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3413    1.1853   -1.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8224   -0.1880    0.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8522    1.4234    0.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2915   -0.1077    2.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3099    2.4287   -2.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9263    0.4843    0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8232   -1.6297   -0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6767   -0.6492   -0.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2062    0.7170    0.8060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7069   -1.5497   -0.7418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2364   -0.1835    0.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9869   -1.3168   -0.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0502    1.3455   -1.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9325   -0.1666    1.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6968    0.3067    0.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9425    0.4129    2.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2575   -0.0371    2.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5684   -1.1619    1.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1048    3.3494   -1.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9936    2.7110   -2.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5097    1.8518   -2.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6971   -0.8727   -0.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4312    1.5906    1.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4982   -2.4291   -1.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2289    0.0103    0.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9299   -3.2322    0.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 11  2  0  0  0  0
  3 15  1  0  0  0  0
  3 34  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 21  1  0  0  0  0
 10 15  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 14  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 30  1  0  0  0  0
 17 19  2  0  0  0  0
 17 31  1  0  0  0  0
 18 20  2  0  0  0  0
 18 32  1  0  0  0  0
 19 20  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04828

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1C(CC(O)=O)=CC(C)=C1C(=O)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H14ClNO3/c1-9-7-12(8-13(18)19)17(2)14(9)15(20)10-3-5-11(16)6-4-10/h3-7H,8H2,1-2H3,(H,18,19)

> <INCHI_KEY>
ZXVNMYWKKDOREA-UHFFFAOYSA-N

> <FORMULA>
C15H14ClNO3

> <MOLECULAR_WEIGHT>
291.73

> <EXACT_MASS>
291.066221026

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9993289790641185

> <JCHEM_AVERAGE_POLARIZABILITY>
29.683157636856965

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[5-(4-chlorobenzoyl)-1,4-dimethyl-1H-pyrrol-2-yl]acetic acid

> <ALOGPS_LOGP>
3.37

> <JCHEM_LOGP>
3.3313756339999996

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.827027588896463

> <JCHEM_PKA_STRONGEST_BASIC>
-7.785037101557724

> <JCHEM_POLAR_SURFACE_AREA>
59.3

> <JCHEM_REFRACTIVITY>
77.19760000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.60e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$