BTD
  Mrv0541 02231217112D          

 25 27  0  0  0  0            999 V2000
   -1.9018    2.5475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1874    2.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1874    1.3100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5199    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7749    0.0404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2899   -0.6270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5305   -0.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6255   -1.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4460   -1.4669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1406   -2.0481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6799   -1.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1648   -2.6293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0155   -1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8359   -1.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2484   -0.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0554   -0.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1416   -1.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3880   -1.7351    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8561   -1.8120    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999    0.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8548    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6394    1.0800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6671    1.5751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1981    0.1318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9462    1.4018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  3 21  1  0  0  0  0
  3 23  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5 20  1  0  0  0  0
  5 24  1  6  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  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 18  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 25  1  1  0  0  0
M  END
> <DATABASE_ID>
DB03804

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(O)C[C@@]([H])(O[C@]1([H])CO)N1C=C(C2=CC=C(Br)S2)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H13BrN2O5S/c14-10-2-1-9(22-10)6-4-16(13(20)15-12(6)19)11-3-7(18)8(5-17)21-11/h1-2,4,7-8,11,17-18H,3,5H2,(H,15,19,20)/t7-,8+,11+/m0/s1

> <INCHI_KEY>
IGUZFFOBAZCVRK-VAOFZXAKSA-N

> <FORMULA>
C13H13BrN2O5S

> <MOLECULAR_WEIGHT>
389.222

> <EXACT_MASS>
387.972854873

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00203402845371178

> <JCHEM_AVERAGE_POLARIZABILITY>
33.16848796511589

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.68

> <JCHEM_LOGP>
1.0011136866666666

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.907902196913572

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.690788587400927

> <JCHEM_PKA_STRONGEST_BASIC>
-2.978083590530793

> <JCHEM_POLAR_SURFACE_AREA>
99.10000000000001

> <JCHEM_REFRACTIVITY>
79.17960000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03804

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00766

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-Bromothienyldeoxyuridine

$$$$