2451
  -OEChem-10051722003D

 32 35  0     0  0  0  0  0  0999 V2000
    0.0803    4.8719    0.0861 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3715   -1.3821   -2.2465 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9423    2.3170   -0.2569 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2656   -0.3079    0.0469 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2993   -1.6152    1.1550 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0942   -2.3278    0.3730 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9598   -1.6355   -0.4371 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3810    0.7615    0.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0422    0.7064    0.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1036   -1.5195    0.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7464   -0.5176    0.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0429   -1.7476    1.6948 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4733   -0.4259   -0.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1662   -0.5011    0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4844    2.0485    0.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4371    3.0088    0.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1211    0.5969   -1.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5381   -0.8761   -1.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1298   -0.0971    1.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8827   -0.8470   -1.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4744   -0.0679    0.7611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8508   -0.4428   -0.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1476   -2.7644    2.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1783   -1.0771    2.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5070    2.2924    0.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5333    1.4169   -0.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9724    0.1469   -1.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4530    0.9727   -2.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8501    0.1952    2.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1928   -1.1359   -2.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2282    0.2462    1.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8977   -0.4202   -0.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 18  1  0  0  0  0
  3  8  1  0  0  0  0
  3 16  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7 13  2  0  0  0  0
  8  9  2  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  2  0  0  0  0
 15 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 29  1  0  0  0  0
 20 22  1  0  0  0  0
 20 30  1  0  0  0  0
 21 22  2  0  0  0  0
 21 31  1  0  0  0  0
 22 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09017

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=NN=C2CN=C(C3=C(SC(Br)=C3)N12)C1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C15H10BrClN4S/c1-8-19-20-13-7-18-14(9-4-2-3-5-11(9)17)10-6-12(16)22-15(10)21(8)13/h2-6H,7H2,1H3

> <INCHI_KEY>
UMSGKTJDUHERQW-UHFFFAOYSA-N

> <FORMULA>
C15H10BrClN4S

> <MOLECULAR_WEIGHT>
393.689

> <EXACT_MASS>
391.949807384

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0006527459963133626

> <JCHEM_AVERAGE_POLARIZABILITY>
34.98556181117152

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-bromo-7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetraazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaene

> <ALOGPS_LOGP>
3.28

> <JCHEM_LOGP>
3.9043389453333326

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.37532938659113

> <JCHEM_PKA_STRONGEST_BASIC>
3.8171548223109166

> <JCHEM_POLAR_SURFACE_AREA>
43.07

> <JCHEM_REFRACTIVITY>
101.92739999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$