1723
  -OEChem-10051721083D

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    6.9338   -0.0550   -0.0923 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4537   -2.1173   -0.2168 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5882   -0.5966   -0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4273   -1.4662   -0.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6056    0.4926   -0.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0208    1.4089   -1.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1113   -1.3039   -1.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0390    1.2467    0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3679   -0.4462   -0.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8567   -1.7658    0.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6853   -2.6340   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8365   -0.9108    0.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4327    1.4944    0.9874 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9053   -2.7844    0.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0515    2.3128   -1.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1926    1.8250    0.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9809   -0.3064    1.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1588    1.0633    1.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7530   -2.2827   -1.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1392    0.4644   -1.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7939   -1.9032    1.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9510   -3.4332    0.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1130   -3.6934    1.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB07756

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=C(CSCC2=CC(=CC=C2)C(O)(O)C(F)(F)F)C(N)=C2C(F)=CC=CC2=N1

> <INCHI_IDENTIFIER>
InChI=1S/C20H18F4N2O2S/c1-11-14(18(25)17-15(21)6-3-7-16(17)26-11)10-29-9-12-4-2-5-13(8-12)19(27,28)20(22,23)24/h2-8,27-28H,9-10H2,1H3,(H2,25,26)

> <INCHI_KEY>
GPBGHVRNVGXPNM-UHFFFAOYSA-N

> <FORMULA>
C20H18F4N2O2S

> <MOLECULAR_WEIGHT>
426.428

> <EXACT_MASS>
426.10251134

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.7544001725762262

> <JCHEM_AVERAGE_POLARIZABILITY>
40.079305842859256

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[3-({[(4-amino-5-fluoro-2-methylquinolin-3-yl)methyl]sulfanyl}methyl)phenyl]-2,2,2-trifluoroethane-1,1-diol

> <ALOGPS_LOGP>
3.64

> <JCHEM_LOGP>
3.1779716201369475

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.70056850880513

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.588419876078142

> <JCHEM_PKA_STRONGEST_BASIC>
8.423206044860855

> <JCHEM_POLAR_SURFACE_AREA>
79.37

> <JCHEM_REFRACTIVITY>
105.04840000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.22e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$