132201704
  -OEChem-02082318323D

 48 51  0     1  0  0  0  0  0999 V2000
   -7.1940   -1.9756   -2.7674 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4411   -1.5359    1.3962 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9670    1.2048    0.1201 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3252   -3.1825   -0.5753 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4269   -1.4481   -0.3580 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0797    0.9171    0.3676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4128    2.7373   -1.4003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8605    0.1108    1.9610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6154    2.9222   -0.7000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0945    0.6750   -0.0128 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5326    1.6355    0.8172 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8473    1.4853    0.9351 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4140   -0.7640    1.1885 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3134    0.5707   -0.3465 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9894    1.9603   -0.3530 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0411   -0.3783    0.6288 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5033    1.8113   -0.5896 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5377   -0.4036    0.2875 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2377    3.1422   -0.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1134   -0.1149   -0.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2188    0.4176    0.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1096   -1.3686    0.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5571   -0.0612    0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4219   -1.6905   -0.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1327   -0.9138    1.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7922   -1.4146   -0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6295    0.8238    0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7290   -1.5499   -0.9928 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9369    0.3555    0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0995   -1.8829   -0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6795   -1.0868   -0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1719   -0.9979   -0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3508    0.1500   -1.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8258    2.4871    0.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6009   -1.3815    0.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7020    1.4139   -1.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6643   -0.7769   -0.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1362    3.5454    0.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8661    3.8764   -1.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5963    2.2889   -2.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3583   -0.4777    2.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9597   -0.9415   -1.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0636    3.7801   -0.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6534   -2.0596   -1.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9568   -0.6446    2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9803   -2.1328   -0.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4702    1.8833    0.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7174   -0.9546   -0.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 18  1  0  0  0  0
  2 22  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 32  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 15  1  0  0  0  0
  7 40  1  0  0  0  0
  8 16  1  0  0  0  0
  8 41  1  0  0  0  0
  9 19  1  0  0  0  0
  9 43  1  0  0  0  0
 10 11  1  0  0  0  0
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 30 32  2  0  0  0  0
 31 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DB17499

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$