Mrv1652302241718332D          

 32 32  0  0  1  0            999 V2000
   -0.4871   -0.8813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4871   -0.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2016    0.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9161   -0.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6306    0.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3450   -0.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0595    0.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0595    1.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3450    1.5938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6306    1.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7740    1.5937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2273    0.3563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9418   -0.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6563    0.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3707   -0.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0852    0.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7997   -0.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7997   -0.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0852   -1.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3707   -0.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0852   -2.1187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5142   -1.2937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4254    0.2062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7110   -0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9965    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2820   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9965    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7110   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1399   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8544    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1399   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4254    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 24 28  1  6  0  0  0
 23 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 23 32  1  6  0  0  0
M  END
> <DATABASE_ID>
DBSALT002324

> <DATABASE_NAME>
drugbank

> <SMILES>
O[C@@H]([C@H](O)C(O)=O)C(O)=O.CC(CCC1=CC=C(O)C=C1)NCCC1=CC=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H23NO3.C4H6O6/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15;5-1(3(7)8)2(6)4(9)10/h4-9,12-13,19-22H,2-3,10-11H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.0/s1

> <INCHI_KEY>
WZIUXGZIVZDXIG-WUUYCOTASA-N

> <FORMULA>
C22H29NO9

> <MOLECULAR_WEIGHT>
451.472

> <EXACT_MASS>
451.184231518

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
33.82454998055138

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S)-2,3-dihydroxybutanedioic acid; 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_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>
88.3911

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
D-tartaric acid; dobutamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002324

> <NAME>
Dobutamine tartrate

> <DRUG_DRUGBANK_ID>
DB00841

> <DRUG_NAME>
Dobutamine

> <CAS_NUMBER>
101626-66-8

> <UNII>
5D1IB9AI6J

$$$$