Mrv1909 09202120592D          

 21 22  0  0  0  0            999 V2000
   -1.4256   -0.4162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1527    0.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8566   -0.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1527    0.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6935    0.0141    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0103   -0.4162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5862    0.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5784    0.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8566    1.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5862   -0.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4256   -1.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1476    0.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5784    0.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8514    1.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8592   -0.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1476    0.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7141   -0.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2901    1.2232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2901    1.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4256   -0.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7141    0.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  9  1  0  0  0  0
  8 14  2  0  0  0  0
  9  4  2  0  0  0  0
 10  3  1  0  0  0  0
  1 11  1  1  0  0  0
 12 20  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 12  1  0  0  0  0
 16 12  2  0  0  0  0
 17  6  1  0  0  0  0
 18  7  1  0  0  0  0
 19  8  1  0  0  0  0
 20 17  1  0  0  0  0
  5 21  1  1  0  0  0
  7 10  2  0  0  0  0
 13  8  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-/m1/s1

> <INCHI_KEY>
IOVGROKTTNBUGK-SJKOYZFVSA-N

> <FORMULA>
C17H21NO3

> <MOLECULAR_WEIGHT>
287.359

> <EXACT_MASS>
287.15214354

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9939587755278939

> <JCHEM_AVERAGE_POLARIZABILITY>
31.898961559916017

> <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

> <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>
DB00867

> <SECONDARY_ACCESSION_NUMBERS>
APRD00541

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Ritodrine

> <SYNONYMS>
p-Hydroxy-alpha-(1-((p-hydroxyphenethyl)amino)ethyl)benzyl alcohol; Ritodrina; Ritodrine; Ritodrinium

> <PRODUCTS>
Yutopar Inj 50mg/5ml; Yutopar Tab 10mg

> <INTERNATIONAL_BRANDS>
Yutopar

> <SALTS>
Ritodrine hydrochloride

$$$$