Mrv1909 02082323322D          

 32 35  0  0  0  0            999 V2000
   -1.7541    3.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3251    3.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1790   -3.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1263   -4.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9769   -2.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3722    1.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9836   -0.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396    2.6520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3058   -4.3733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1565   -2.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7541    3.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3251    3.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396    1.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1631   -0.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396    4.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1422   -0.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6782   -0.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4777   -0.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0071   -1.5310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -5.1270    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4685    4.3020    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3892    4.3020    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396    5.1270    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -3.5334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7070    1.3420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4521    0.5574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6271    0.5574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685   -1.2723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0138    0.7299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2982   -0.9498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8276   -1.4448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3284   -2.2847    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  2  0  0  0  0
  8  2  1  0  0  0  0
  9  3  2  0  0  0  0
  9  4  1  0  0  0  0
 10  3  1  0  0  0  0
 10  5  2  0  0  0  0
 11  1  1  0  0  0  0
 12  2  2  0  0  0  0
 13  6  2  0  0  0  0
 13  8  1  0  0  0  0
 14  7  1  0  0  0  0
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 15 12  1  0  0  0  0
 17 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
 19 18  1  0  0  0  0
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 22 12  1  0  0  0  0
 23 15  1  0  0  0  0
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 25 13  1  0  0  0  0
 26 25  2  0  0  0  0
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 27 16  1  0  0  0  0
 27 26  1  0  0  0  0
 28  7  1  0  0  0  0
 29 17  1  0  0  0  0
 30 18  1  0  0  0  0
 31 14  1  0  0  0  0
 31 19  1  0  0  0  0
 32 10  1  0  0  0  0
 32 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB17499

> <DATABASE_NAME>
drugbank

> <SMILES>
OCC1OC(SC2=CN=CC(Br)=C2)C(O)C(C1O)N1C=C(N=N1)C1=CC(F)=C(F)C(F)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H16BrF3N4O4S/c20-9-3-10(5-24-4-9)32-19-18(30)16(17(29)14(7-28)31-19)27-6-13(25-26-27)8-1-11(21)15(23)12(22)2-8/h1-6,14,16-19,28-30H,7H2

> <INCHI_KEY>
FNCLKJPMEFPXOR-UHFFFAOYSA-N

> <FORMULA>
C19H16BrF3N4O4S

> <MOLECULAR_WEIGHT>
533.32

> <EXACT_MASS>
532.002774

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
4.3126098393571916e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
45.4386395991759

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(5-bromopyridin-3-yl)sulfanyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)-1H-1,2,3-triazol-1-yl]oxane-3,5-diol

> <ALOGPS_LOGP>
2.40

> <JCHEM_LOGP>
2.3505307450000004

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.532616299071526

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.81624429106922

> <JCHEM_PKA_STRONGEST_BASIC>
2.654336310821213

> <JCHEM_POLAR_SURFACE_AREA>
113.52000000000001

> <JCHEM_REFRACTIVITY>
122.65640000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.00e-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

> <DRUGBANK_ID>
DB17499

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
GB1211

$$$$