5341
  -OEChem-01012010213D

 23 23  0     0  0  0  0  0  0999 V2000
    1.0741    0.7141    0.0080 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0007    0.6864    0.0070 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3291    1.4198   -1.2428 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3751    1.3713    1.2760 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8220   -0.7416   -0.0106 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7154   -0.6411   -0.0046 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9063   -1.9583   -0.0271 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6261    0.3165    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3061    0.1726   -1.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3041    0.1424    1.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3423   -0.3193   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6643   -0.1453   -1.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6623   -0.1756    1.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1133   -0.8417   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7977    0.2948   -2.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7931    0.2423    2.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1828   -0.2566   -2.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1793   -0.3105    2.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2093   -0.7446   -0.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2078   -0.7666    0.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9182   -1.8946   -0.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5006   -2.8878   -0.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2376    0.1697    0.0001 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  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2 14  1  0  0  0  0
  2 23  1  0  0  0  0
  5 14  2  3  0  0  0
  6 11  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 14  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13699

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC(=S)NS(=O)(=O)C1=CC=C(N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H9N3O2S2/c8-5-1-3-6(4-2-5)14(11,12)10-7(9)13/h1-4H,8H2,(H3,9,10,13)

> <INCHI_KEY>
UEMLYRZWLVXWRU-UHFFFAOYSA-N

> <FORMULA>
C7H9N3O2S2

> <MOLECULAR_WEIGHT>
231.29

> <EXACT_MASS>
231.01361889

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.8807470326958989

> <JCHEM_AVERAGE_POLARIZABILITY>
21.754577799815287

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4-aminobenzenesulfonyl)thiourea

> <ALOGPS_LOGP>
0.20

> <JCHEM_LOGP>
0.29528298799999997

> <ALOGPS_LOGS>
-2.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.31271281745568

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.1316044009998585

> <JCHEM_PKA_STRONGEST_BASIC>
2.2517085910483616

> <JCHEM_POLAR_SURFACE_AREA>
98.21

> <JCHEM_REFRACTIVITY>
59.14979999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mizolastine

> <JCHEM_VEBER_RULE>
0

$$$$