Mrv1909 09202121012D          

 22 22  0  0  0  0            999 V2000
    6.5789    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4292   -0.6978    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1563   -0.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8602   -0.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1563    0.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3028   -0.2675    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0066   -0.6978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5898    0.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5747    0.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8602    0.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5898   -0.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4292   -1.5204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1439   -0.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5747   -0.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8477    0.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8556   -0.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1439    0.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7105   -0.2828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2938    0.9416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2865    0.9571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219   -0.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2822    0.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  7  6  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  2  0  0  0  0
 10  5  2  0  0  0  0
 11  4  1  0  0  0  0
  2 12  1  1  0  0  0
 13 21  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 13  1  0  0  0  0
 17 13  2  0  0  0  0
 18  7  1  0  0  0  0
 19  8  1  0  0  0  0
 20  9  1  0  0  0  0
 21 18  1  0  0  0  0
  6 22  1  1  0  0  0
  8 11  2  0  0  0  0
 14  9  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000489

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H21NO3.ClH/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;1H/t12-,17-;/m1./s1

> <INCHI_KEY>
IDLSITKDRVDKRV-JSUROZADSA-N

> <FORMULA>
C17H22ClNO3

> <MOLECULAR_WEIGHT>
323.82

> <EXACT_MASS>
323.1288213

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9939587755278939

> <JCHEM_AVERAGE_POLARIZABILITY>
31.96511899515112

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.53

> <JCHEM_LOGP>
1.8155849143994929

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <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>
83.01669999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.79e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3S,4R,5S)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[({[(2S,3S,4R,5S)-2-[({[(2S,3S,4R,5S)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[({[(2R,3R,4S,5R)-2-[({[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[({[(2R,3S,5R)-2-[({[(2R,3S,5R)-2-[({[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[({[(2R,3S,5R)-2-[({[(2R,3S,5R)-2-[({[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[({[(2R,3S,5R)-2-[({[(2R,3S,5R)-2-[({[(2R,3S,5R)-2-[({[(2R,3R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[({[(2R,3R,4S,5R)-2-[({[(2R,3R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[({[(2R,3R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[({[(2R,3R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]sulfanyl(hydroxy)phosphoryl}oxy)methyl]-4-(2-methoxyethoxy)oxolan-3-yl]sulfanyl(hydroxy)phosphoryl}oxy)methyl]-4-(2-methoxyethoxy)oxolan-3-yl]sulfanyl(hydroxy)phosphoryl}oxy)methyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-3-yl]sulfanyl(hydroxy)phosphoryl}oxy)methyl]-4-(2-methoxyethoxy)oxolan-3-yl]sulfanyl(hydroxy)phosphoryl}oxy)methyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]sulfanyl(hydroxy)phosphoryl}oxy)methyl]-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-3-yl]sulfanyl(hydroxy)phosphoryl}oxy)methyl]-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-3-yl]sulfanyl(hydroxy)phosphoryl}oxy)methyl]oxolan-3-yl]sulfanyl(hydroxy)phosphoryl}oxy)methyl]-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-3-yl]sulfanyl(hydroxy)phosphoryl}oxy)methyl]-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-3-yl]sulfanyl(hydroxy)phosphoryl}oxy)methyl]oxolan-3-yl]sulfanyl(hydroxy)phosphoryl}oxy)methyl]-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-3-yl]sulfanyl(hydroxy)phosphoryl}oxy)methyl]-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-3-yl]sulfanyl(hydroxy)phosphoryl}oxy)methyl]oxolan-3-yl]sulfanyl(hydroxy)phosphoryl}oxy)methyl]-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl]sulfanyl(hydroxy)phosphoryl}oxy)methyl]-4-(2-methoxyethoxy)oxolan-3-yl]sulfanyl(hydroxy)phosphoryl}oxy)methyl]-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl]sulfanyl(hydroxy)phosphoryl}oxy)methyl]-4-(2-methoxyethoxy)oxolan-3-yl]sulfanyl([(2S,3S,4S,5S)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000489

> <NAME>
Ritodrine hydrochloride

> <DRUG_DRUGBANK_ID>
DB00867

> <DRUG_NAME>
Ritodrine

> <CAS_NUMBER>
23239-51-2

> <UNII>
ESJ56Q60GC

$$$$