135914977
  -OEChem-02032312383D

 38 39  0     0  0  0  0  0  0999 V2000
    1.5693   -1.2003   -2.1423 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5842    4.1306   -1.6027 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6607   -0.8585   -0.5649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4146   -2.8109    0.4831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9884   -3.0650   -0.5103 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0301   -2.5200   -0.8646 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7293   -1.5124    1.0461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8524    2.8492    0.3126 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6450    0.6068    0.8905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1594    1.9345    1.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7996   -0.5022    0.9198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9414    0.4826    0.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3924   -0.7507   -0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2505   -1.7356    0.4495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5469   -1.8598   -0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5423    0.7873   -0.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6565    2.9878   -0.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336    1.6591   -0.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4617    2.1011    0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7425   -0.4904   -0.8162 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4111    1.2882    0.6761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8116   -1.2670   -0.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6803   -0.7660    0.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4801    0.5116    1.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9558    2.4044    1.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3143    1.8263    2.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7910   -0.4101    1.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5989    1.3485    0.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6127    3.4471    0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4345    1.9044   -1.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4946    1.8249    1.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2782    2.2833    1.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1499    0.9146    1.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0975    0.0086   -0.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5587   -2.5361    0.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2693   -3.7131   -0.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3408   -2.7127   -1.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2193   -1.0032    1.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 17  2  0  0  0  0
  3 13  1  0  0  0  0
  3 34  1  0  0  0  0
  4 14  1  0  0  0  0
  4 35  1  0  0  0  0
  5 15  1  0  0  0  0
  5 36  1  0  0  0  0
  6 22  1  0  0  0  0
  6 37  1  0  0  0  0
  7 23  1  0  0  0  0
  7 38  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 14  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  2  0  0  0  0
 12 28  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 22  1  0  0  0  0
 21 24  2  0  0  0  0
 21 32  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB17490

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1=CC(CNC(=S)\C=C\C2=C(Br)C(O)=C(O)C=C2)=CC(O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H14BrNO5S/c17-14-9(1-3-10(19)16(14)23)2-4-13(24)18-7-8-5-11(20)15(22)12(21)6-8/h1-6,19-23H,7H2,(H,18,24)/b4-2+

> <INCHI_KEY>
XDDQKKXXQHUUHJ-DUXPYHPUSA-N

> <FORMULA>
C16H14BrNO5S

> <MOLECULAR_WEIGHT>
412.25

> <EXACT_MASS>
410.977607

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0883179890706691

> <JCHEM_AVERAGE_POLARIZABILITY>
36.6257925428923

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3-(2-bromo-3,4-dihydroxyphenyl)-N-[(3,4,5-trihydroxyphenyl)methyl]prop-2-enethioamide

> <ALOGPS_LOGP>
3.41

> <JCHEM_LOGP>
3.4180884306666663

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.938928509194632

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.079340329485438

> <JCHEM_PKA_STRONGEST_BASIC>
-6.00643021351987

> <JCHEM_POLAR_SURFACE_AREA>
113.18

> <JCHEM_REFRACTIVITY>
99.9096

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.72e-02 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

$$$$