9565
  -OEChem-10051719343D

 36 37  0     0  0  0  0  0  0999 V2000
    3.2271   -1.0934   -0.3868 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2067   -0.7041   -0.0549 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5537   -1.2887    0.1863 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9964   -1.4835   -1.7723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3381    1.0401   -0.5798 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0829   -1.8810    0.6322 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0976   -0.9088    1.4563 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1395   -1.9802   -0.7018 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8120    0.5927   -0.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4128    1.3546    0.7977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8791    1.1779   -1.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6900   -1.5718    0.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8680    0.0032    0.9998 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0807    2.7014    0.9438 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5471    2.5248   -0.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8991   -0.9952    0.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1480    3.2865    0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3107    0.2489    0.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2077   -0.6344    1.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1671   -1.6729   -0.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6693    1.2838   -1.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3535   -1.9421    1.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1362    0.9186    1.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3977    0.6045   -1.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3807    0.9745    1.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8535   -0.5878    1.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5468    3.2943    1.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8200    2.9803   -1.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8387    0.7685    1.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8066   -0.7077    0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8888    4.3350    0.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6502   -0.1000    2.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6207   -1.9989   -1.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2284    1.8285   -0.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6305    1.8967   -1.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1741    0.3425   -1.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2 13  1  0  0  0  0
  2 16  1  0  0  0  0
  5 18  1  0  0  0  0
  5 21  1  0  0  0  0
  6 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 12  1  0  0  0  0
  7 19  2  0  0  0  0
  8 12  2  0  0  0  0
  8 20  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 23  1  0  0  0  0
 11 15  2  0  0  0  0
 11 24  1  0  0  0  0
 13 18  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 17  2  0  0  0  0
 14 27  1  0  0  0  0
 15 17  1  0  0  0  0
 15 28  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 31  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01382

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COCCOC1=CN=C(NS(=O)(=O)C2=CC=CC=C2)N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H15N3O4S/c1-19-7-8-20-11-9-14-13(15-10-11)16-21(17,18)12-5-3-2-4-6-12/h2-6,9-10H,7-8H2,1H3,(H,14,15,16)

> <INCHI_KEY>
QFWPJPIVLCBXFJ-UHFFFAOYSA-N

> <FORMULA>
C13H15N3O4S

> <MOLECULAR_WEIGHT>
309.341

> <EXACT_MASS>
309.078326673

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.5468807956312094

> <JCHEM_AVERAGE_POLARIZABILITY>
31.336877117838043

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[5-(2-methoxyethoxy)pyrimidin-2-yl]benzenesulfonamide

> <ALOGPS_LOGP>
1.27

> <JCHEM_LOGP>
1.011539988

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.91831979612527

> <JCHEM_PKA_STRONGEST_BASIC>
-2.3850580953945455

> <JCHEM_POLAR_SURFACE_AREA>
90.41000000000001

> <JCHEM_REFRACTIVITY>
77.00719999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$