791
  Mrv0541 02231215002D          

 15 15  0  0  0  0            999 V2000
    1.6500   -0.3630    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.1120    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.6005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -1.6005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.0495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.6005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.3630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  2  0  0  0  0
  4 15  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
M  END
> <DATABASE_ID>
DB00791

> <DATABASE_NAME>
drugbank

> <SMILES>
ClCCN(CCCl)C1=CNC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H11Cl2N3O2/c9-1-3-13(4-2-10)6-5-11-8(15)12-7(6)14/h5H,1-4H2,(H2,11,12,14,15)

> <INCHI_KEY>
IDPUKCWIGUEADI-UHFFFAOYSA-N

> <FORMULA>
C8H11Cl2N3O2

> <MOLECULAR_WEIGHT>
252.098

> <EXACT_MASS>
251.022832025

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.01727482212090579

> <JCHEM_AVERAGE_POLARIZABILITY>
23.08184828517263

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[bis(2-chloroethyl)amino]-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
0.79

> <JCHEM_LOGP>
0.40531176

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.439365620833675

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.755027947696863

> <JCHEM_PKA_STRONGEST_BASIC>
-4.387103589851863

> <JCHEM_POLAR_SURFACE_AREA>
61.440000000000005

> <JCHEM_REFRACTIVITY>
58.350100000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00791

> <SECONDARY_ACCESSION_NUMBERS>
APRD00130

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Uracil mustard

> <SYNONYMS>
5-(di-2-chloroethyl)aminouracil; 5-[bis(2-chloroethyl)amino]-2,4(1H,3H)-pyrimidinedione; 5-[bis(2-chloroethyl)amino]uracil; 5-[di(β-chloroethyl)amino]uracil; 5-aminouracil mustard; 5-N,N-bis(2-chloroethyl)aminouracil; Aminouracil mustard; Uracil mustard; Uracil nitrogen mustard; Uramustina; Uramustine; Uramustinum

> <INTERNATIONAL_BRANDS>
Uracil Mustard 

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