Tyramine.mol
  Mrv0541 02231218262D          

 17 18  0  0  0  0            999 V2000
   -2.9660    0.0346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3248   -0.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5546   -0.1889    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3411    0.6079    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8603    1.2491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5172    0.6511    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0679    1.3430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2216   -0.1191    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8627   -0.6383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5753   -0.3326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1587    0.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9451    1.0476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9556    0.0372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1691   -0.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9660   -0.9732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5857   -1.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7888   -1.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3  9  1  0  0  0  0
  8 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02745

> <DATABASE_NAME>
drugbank

> <SMILES>
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1

> <INCHI_KEY>
DRTQHJPVMGBUCF-XVFCMESISA-N

> <FORMULA>
C9H12N2O6

> <MOLECULAR_WEIGHT>
244.2014

> <EXACT_MASS>
244.069536126

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0019904850593716263

> <JCHEM_AVERAGE_POLARIZABILITY>
21.809000940587058

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
-1.84

> <JCHEM_LOGP>
-2.415242141666667

> <ALOGPS_LOGS>
-0.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.620123384629311

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.700740441527786

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9802996389517045

> <JCHEM_POLAR_SURFACE_AREA>
119.32999999999998

> <JCHEM_REFRACTIVITY>
52.56559999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.35e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02745

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03205

> <DRUG_GROUPS>
experimental; investigational

> <GENERIC_NAME>
Uridine

> <SYNONYMS>
Uridina

$$$$