148510
  -OEChem-12222212263D

 29 30  0     0  0  0  0  0  0999 V2000
   -0.6974   -2.2221    0.1830 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5787   -3.1802   -0.4740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2555   -2.4940    1.5453 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9880    2.2619    0.3695 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6746   -1.9758   -0.8297 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2214   -0.9178    0.6023 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3855    3.0807    0.0758 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4865   -0.6650    0.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4479   -0.3899   -0.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1556    0.3041    1.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5283   -0.8525   -0.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474    1.8230    0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0782    0.8541   -0.8465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    1.5480    1.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5891    0.1944   -1.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278    1.2592   -1.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1635    1.2368    0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0260    0.1351    0.8700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5104   -2.1403   -1.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7160   -1.1263   -1.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4099    0.1128    1.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8244    1.0570   -1.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5193    2.2950    1.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0086    0.2006   -2.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5031    2.1031   -1.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5728    0.0596    1.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0813    3.2814   -0.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1446    3.7841    0.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4100    2.0638    1.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  4 17  1  0  0  0  0
  4 29  1  0  0  0  0
  5 11  1  0  0  0  0
  5 19  1  0  0  0  0
  6 11  2  0  0  0  0
  6 18  1  0  0  0  0
  7 12  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 20  1  0  0  0  0
 10 14  2  0  0  0  0
 10 21  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  2  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 16 25  1  0  0  0  0
 17 18  2  0  0  0  0
 18 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03575

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=CC=C(C=C1)S(=O)(=O)NC1=CC=C(O)C=N1

> <INCHI_IDENTIFIER>
InChI=1S/C11H11N3O3S/c12-8-1-4-10(5-2-8)18(16,17)14-11-6-3-9(15)7-13-11/h1-7,15H,12H2,(H,13,14)

> <INCHI_KEY>
XMCHHHBDBWYWSU-UHFFFAOYSA-N

> <FORMULA>
C11H11N3O3S

> <MOLECULAR_WEIGHT>
265.29

> <EXACT_MASS>
265.0521124

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.8477614365944877

> <JCHEM_AVERAGE_POLARIZABILITY>
25.924929470194957

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-N-(5-hydroxypyridin-2-yl)benzene-1-sulfonamide

> <ALOGPS_LOGP>
1.03

> <JCHEM_LOGP>
0.7052049273333331

> <ALOGPS_LOGS>
-2.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.415305250699133

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.368477969180171

> <JCHEM_PKA_STRONGEST_BASIC>
2.092651052957408

> <JCHEM_POLAR_SURFACE_AREA>
105.31

> <JCHEM_REFRACTIVITY>
67.72810000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

> <JCHEM_VEBER_RULE>
0

$$$$