446725
  -OEChem-10051720223D

 35 37  0     1  0  0  0  0  0999 V2000
   -5.6118    2.2936   -1.2350 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9934    0.4845   -1.2529 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3295    0.8030    1.0144 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0053    1.1612   -0.4293 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9820    3.2600    1.0483 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2945   -3.1771   -0.0205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2980   -2.9878   -0.0559 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2706   -1.0865    0.1293 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0043   -3.0651   -0.0215 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5038   -0.3577    0.1895 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6661    1.4229   -0.8432 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9721    0.1221   -1.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8562    1.9564    0.3302 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6795    2.8200   -0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0949   -0.3646    0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760   -2.4839    0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1212   -0.9265    0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2172   -2.4083    0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2972   -0.1182    0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0137    0.2841    1.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1377    1.0900    0.9662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2445    1.2779   -0.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2799   -0.9743    0.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7119    2.1077   -1.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1217    0.3152   -1.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6195   -0.6155   -1.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4735    2.5006    1.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9836    2.2990   -0.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0454    3.7061   -0.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1607    0.7072    0.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4033    2.0124   -0.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0269   -4.0779   -0.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2464    3.8179    0.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7460    0.0138    2.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8274    1.5063    1.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 19  1  0  0  0  0
  2 22  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4 11  1  0  0  0  0
  4 31  1  0  0  0  0
  5 14  1  0  0  0  0
  5 33  1  0  0  0  0
  6 16  2  0  0  0  0
  7 18  2  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 17  2  0  0  0  0
 15 30  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 34  1  0  0  0  0
 21 22  2  0  0  0  0
 21 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03804

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/IGUZFFOBAZCVRK-VAOFZXAKSA-N/SDF?record_type=3d

> <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

$$$$