2581
  -OEChem-10051719243D

 31 33  0     1  0  0  0  0  0999 V2000
    5.8665   -1.2890   -0.4270 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.6929    0.2750   -0.6389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7329    0.8749   -1.6056 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8539    1.6108    0.3347 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6190   -0.5894    0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0770    0.6012    0.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0116   -0.2651   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1756   -0.5486    0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1258    1.1143    0.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6642   -0.5387    0.3853 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4713    0.6536    0.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1145   -1.7899   -0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5093   -1.7535    0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1878   -1.0208   -0.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3579    1.7783    0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1840   -0.0247    1.7426 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4271   -0.3708   -0.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3364    0.2741   -0.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5085    1.0083   -0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0345   -1.5654    0.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9742    1.6012    0.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6331    2.5860    0.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3909   -2.7374   -0.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0608   -2.6869   -0.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1248   -2.0970   -0.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4218    2.8525    0.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6956   -0.5521    2.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9969    1.0478    1.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2636   -0.1822    1.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4745    1.5086   -0.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1044    0.8039   -1.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 18  1  0  0  0  0
  2 31  1  0  0  0  0
  3 18  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 18  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  2  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 17  2  0  0  0  0
 14 25  1  0  0  0  0
 15 19  2  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 19  1  0  0  0  0
 19 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00821

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C(O)=O)C1=CC2=C(C=C1)C1=C(N2)C=CC(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H12ClNO2/c1-8(15(18)19)9-2-4-11-12-7-10(16)3-5-13(12)17-14(11)6-9/h2-8,17H,1H3,(H,18,19)

> <INCHI_KEY>
PUXBGTOOZJQSKH-UHFFFAOYSA-N

> <FORMULA>
C15H12ClNO2

> <MOLECULAR_WEIGHT>
273.714

> <EXACT_MASS>
273.05565634

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9974018441190375

> <JCHEM_AVERAGE_POLARIZABILITY>
28.55825235169297

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(6-chloro-9H-carbazol-2-yl)propanoic acid

> <ALOGPS_LOGP>
4.09

> <JCHEM_LOGP>
3.8756649333333324

> <ALOGPS_LOGS>
-4.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.804257980514068

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.415797667111492

> <JCHEM_POLAR_SURFACE_AREA>
53.089999999999996

> <JCHEM_REFRACTIVITY>
74.15910000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.79e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$