841
  Mrv0541 02231215022D          

 22 23  0  0  1  0            999 V2000
    3.5220    3.8405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379   -3.5847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    3.0154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.1279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -1.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -2.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -1.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -3.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -2.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -3.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    3.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -3.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 22  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 21  2  0  0  0  0
 17 20  2  0  0  0  0
 18 20  1  0  0  0  0
 19 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00841

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(CCC1=CC=C(O)C=C1)NCCC1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H23NO3/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15/h4-9,12-13,19-22H,2-3,10-11H2,1H3

> <INCHI_KEY>
JRWZLRBJNMZMFE-UHFFFAOYSA-N

> <FORMULA>
C18H23NO3

> <MOLECULAR_WEIGHT>
301.3801

> <EXACT_MASS>
301.167793607

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9939973574895314

> <JCHEM_AVERAGE_POLARIZABILITY>
34.43896019718561

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2-{[4-(4-hydroxyphenyl)butan-2-yl]amino}ethyl)benzene-1,2-diol

> <ALOGPS_LOGP>
2.97

> <JCHEM_LOGP>
2.6162551920474786

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.793444335484486

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.141794136413223

> <JCHEM_PKA_STRONGEST_BASIC>
9.27034282848593

> <JCHEM_POLAR_SURFACE_AREA>
72.72

> <JCHEM_REFRACTIVITY>
88.39110000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00841

> <SECONDARY_ACCESSION_NUMBERS>
APRD00122

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Dobutamine

> <SYNONYMS>
(±)-4-(2-((3-(p-hydroxyphenyl)-1-methylpropyl)amino)ethyl)pyrocatechol; 3,4-dihydroxy-N-[3-(4-hydroxyphenyl)-1-methylpropyl]-β-phenylethylamine; 4-{2-[3-(4-Hydroxy-phenyl)-1-methyl-propylamino]-ethyl}-benzene-1,2-diol; DL-dobutamine; Dobutamin; Dobutamina; Dobutamine; Dobutaminum; rac-dobutamine; racemic-dobutamine

> <PRODUCTS>
DOBUTamine; Dobutamine; Dobutamine 12.5mg/ml; Dobutamine Hydrochloride; Dobutamine Hydrochloride Injection-12.5mg/ml; Dobutamine Hydrochloride in Dextrose; Dobutamine Injection Sdz; Dobutamine Injection USP; Dobutamine in Dextrose; Dobutrex

> <INTERNATIONAL_BRANDS>
Dobuject; Dobusafe; Dobutamin; Dobutan; Dobutel; Dobutil; Dopmin; Inotrex

> <SALTS>
Dobutamine hydrochloride; Dobutamine tartrate

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