6852220
  -OEChem-10051720383D

 54 56  0     1  0  0  0  0  0999 V2000
    1.6230   -0.8415   -1.8680 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4587    2.7867   -0.5217 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2945    0.6626   -0.2866 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9313   -0.8579    3.5804 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8728   -4.4465   -0.8167 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3267   -3.5442   -2.8199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2367   -1.5939   -1.7453 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5434    2.2296    1.1773 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0668    3.4208   -0.7760 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2493    2.0664   -0.0550 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2502    2.7861   -1.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5520    2.5302    0.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7200    2.7708   -1.7506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2942   -0.0866    0.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4347   -1.6105    0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667   -2.4256   -0.8299 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4519   -0.8467   -0.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1194   -0.0903    1.6573 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2600   -1.6142    1.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1023   -0.8541    2.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1228   -0.6260   -1.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2919   -3.5009   -1.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7973   -0.7778   -0.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3461    0.5049   -2.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3947   -1.0606    4.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6949    0.2012    0.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2437    1.4838   -1.6831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9181    1.3320   -0.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5473   -0.3503    5.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8543    2.3527   -0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3842    2.3519    0.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6311    2.3167   -2.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9197    3.8223   -1.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0031    1.7915    1.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4206    3.4737    1.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0067    3.6294   -2.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9852    1.8544   -2.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1735   -3.0057   -0.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5174   -2.2428    1.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578   -1.4808   -2.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6743   -1.6531    0.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8264    0.6364   -3.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5698   -2.1340    4.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1476   -0.6462    3.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1963    0.0313    1.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3939    2.3521   -2.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3248   -5.1338   -1.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1841   -0.7249    6.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB04590

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCOC1=CC([C@@H](NC2=CC=C(C=C2)C(N)=N)C(O)=O)=C(F)C(O[C@@H]2CCOC2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H24FN3O5/c1-2-29-15-9-16(18(22)17(10-15)30-14-7-8-28-11-14)19(21(26)27)25-13-5-3-12(4-6-13)20(23)24/h3-6,9-10,14,19,25H,2,7-8,11H2,1H3,(H3,23,24)(H,26,27)/t14-,19-/m1/s1

> <INCHI_KEY>
PGYOHIAQCFZQDK-AUUYWEPGSA-N

> <FORMULA>
C21H24FN3O5

> <MOLECULAR_WEIGHT>
417.4308

> <EXACT_MASS>
417.169999098

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0006736251019179796

> <JCHEM_AVERAGE_POLARIZABILITY>
41.814399595807885

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-[(4-carbamimidoylphenyl)amino]-2-{5-ethoxy-2-fluoro-3-[(3R)-oxolan-3-yloxy]phenyl}acetic acid

> <ALOGPS_LOGP>
2.01

> <JCHEM_LOGP>
0.2213487220038755

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.63074748053686

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4787123418515495

> <JCHEM_PKA_STRONGEST_BASIC>
12.522072779287075

> <JCHEM_POLAR_SURFACE_AREA>
126.89000000000003

> <JCHEM_REFRACTIVITY>
119.86829999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$