10316307
  -OEChem-02072315283D

 38 41  0     1  0  0  0  0  0999 V2000
    0.6998   -4.5405    1.2140 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2357    2.0878    1.0663 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9241    1.3956    2.5583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8475   -0.8803   -1.0563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9772    0.5798   -0.1529 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7042    1.7430    0.7349 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5256    2.0016   -0.9258 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6800    1.8200    0.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2828   -0.6286    0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0802   -0.6457    0.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5780    2.0595    1.3426 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1238    0.7507   -0.8975 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9830    0.5465    0.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6340    2.6718   -0.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9962   -1.8371    0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6761   -1.8668    0.8132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3227    0.3615   -0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7564   -0.2821   -1.7518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3802   -3.0425    0.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0512   -3.0556    0.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3887    1.1549    0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4833   -0.6042   -1.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6388    0.9790   -0.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7335   -0.7799   -1.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8111    0.0117   -1.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5496    3.1283    1.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7336    3.7321    0.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0586   -1.9095   -0.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7165   -1.8997    1.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1735    0.1965   -2.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0742   -1.0466   -2.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9636   -3.9597    0.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6603   -1.2097   -1.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7370    1.8055    2.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4776    1.5957   -0.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8658   -1.5262   -2.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7840   -0.1234   -1.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4910   -0.1789   -0.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3 11  1  0  0  0  0
  3 34  1  0  0  0  0
  4 18  1  0  0  0  0
  4 38  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  2  0  0  0  0
  7 12  2  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  2  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 11 26  1  0  0  0  0
 12 18  1  0  0  0  0
 13 17  1  0  0  0  0
 14 27  1  0  0  0  0
 15 19  2  0  0  0  0
 15 28  1  0  0  0  0
 16 20  2  0  0  0  0
 16 29  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  2  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 20  1  0  0  0  0
 19 32  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 33  1  0  0  0  0
 23 25  1  0  0  0  0
 23 35  1  0  0  0  0
 24 25  2  0  0  0  0
 24 36  1  0  0  0  0
 25 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03615

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OCC1=NC=C2C(O)N=C(C3=CC=CC=C3F)C3=C(C=CC(Cl)=C3)N12

> <INCHI_IDENTIFIER>
InChI=1S/C18H13ClFN3O2/c19-10-5-6-14-12(7-10)17(11-3-1-2-4-13(11)20)22-18(25)15-8-21-16(9-24)23(14)15/h1-8,18,24-25H,9H2

> <INCHI_KEY>
OJDUJEPGFILARE-UHFFFAOYSA-N

> <FORMULA>
C18H13ClFN3O2

> <MOLECULAR_WEIGHT>
357.77

> <EXACT_MASS>
357.0680325

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0017809260349904968

> <JCHEM_AVERAGE_POLARIZABILITY>
34.371977777680165

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
12-chloro-9-(2-fluorophenyl)-3-(hydroxymethyl)-2,4,8-triazatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),3,5,8,11,13-hexaen-7-ol

> <ALOGPS_LOGP>
2.30

> <JCHEM_LOGP>
2.7916687043333335

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.885953907300584

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.412994771535478

> <JCHEM_PKA_STRONGEST_BASIC>
4.26079248290193

> <JCHEM_POLAR_SURFACE_AREA>
70.64

> <JCHEM_REFRACTIVITY>
102.1618

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[6-(4-aminobenzenesulfonamido)pyridin-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$