867
  Mrv0541 02231215042D          

 21 22  0  0  1  0            999 V2000
    1.6500   -0.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.8405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    3.5847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.6971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.1279    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3645   -0.5404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7935    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    3.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    3.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    2.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    3.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  1  0  0  0
  2 18  1  0  0  0  0
  3 21  1  0  0  0  0
  5  4  1  1  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 19  1  0  0  0  0
 15 20  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00867

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H21NO3/c1-12(17(21)14-4-8-16(20)9-5-14)18-11-10-13-2-6-15(19)7-3-13/h2-9,12,17-21H,10-11H2,1H3/t12-,17-/m0/s1

> <INCHI_KEY>
InChIKey=IOVGROKTTNBUGK-SJCJKPOMSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
31.557280114167703

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
287.152143543

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H21NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(1R,2S)-1-hydroxy-2-{[2-(4-hydroxyphenyl)ethyl]amino}propyl]phenol

> <ALOGPS_LOGP>
1.53

> <JCHEM_LOGP>
1.8155849143994929

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MASS>
287.3535

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.484191132091894

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.154391629740328

> <JCHEM_PKA_STRONGEST_BASIC>
9.806609961013399

> <JCHEM_POLAR_SURFACE_AREA>
72.72

> <JCHEM_REFRACTIVITY>
83.01670000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.79e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ritodrine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00867

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Ritodrine

> <SYNONYMS>
Ritodrina; Ritodrinium

> <BRANDS>
Yutopar

> <SALTS>
Ritodrine Hydrochloride

$$$$