800
  Mrv0541 02231215012D          

 21 23  0  0  1  0            999 V2000
    1.6500    0.3114    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2859   -2.1079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7633   -1.3747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1733   -1.6396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2624    1.8673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5932    0.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8499    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7768    1.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1066    0.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230    1.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4373    1.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2382   -0.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9273   -0.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3892   -0.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2210   -1.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0062    0.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1153   -0.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4467   -0.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6512   -0.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7603   -1.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5283   -1.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 18  1  0  0  0  0
  4 21  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  2  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00800

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=CC=C(C=C1)C1CNCCC2=C(Cl)C(O)=C(O)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C16H16ClNO3/c17-15-11-5-6-18-8-13(9-1-3-10(19)4-2-9)12(11)7-14(20)16(15)21/h1-4,7,13,18-21H,5-6,8H2

> <INCHI_KEY>
TVURRHSHRRELCG-UHFFFAOYSA-N

> <FORMULA>
C16H16ClNO3

> <MOLECULAR_WEIGHT>
305.756

> <EXACT_MASS>
305.08187109

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9266091060392413

> <JCHEM_AVERAGE_POLARIZABILITY>
30.89439643043113

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-chloro-1-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol

> <ALOGPS_LOGP>
2.39

> <JCHEM_LOGP>
1.920520197192234

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.706175529253164

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.117505370293962

> <JCHEM_PKA_STRONGEST_BASIC>
10.404716561658438

> <JCHEM_POLAR_SURFACE_AREA>
72.72

> <JCHEM_REFRACTIVITY>
82.68470000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.72e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00800

> <SECONDARY_ACCESSION_NUMBERS>
APRD00969

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Fenoldopam

> <SYNONYMS>
Fénoldopam; Fenoldopam; Fenoldopamum

> <PRODUCTS>
Corlopam; Fenoldopam Mesylate

> <SALTS>
Fenoldopam mesylate

$$$$