23629654
  -OEChem-10051720513D

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   -1.7329    2.1643   -0.3045 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2160   -1.1372   -0.7151 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7990    2.6633   -0.3150 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4000   -3.5560   -1.0598 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388   -3.9910    0.8588 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8485   -2.9701    1.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6351   -3.8741   -0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9623    4.3815   -0.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7340    3.0332    0.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0134    4.3517    0.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9061    0.8289   -0.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5441    2.5580    0.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0230    2.3914    0.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4308    0.9465    0.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2556    0.5489   -0.7527 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9746    0.0320    1.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6316   -0.7902   -0.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3508   -1.3069    1.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1794   -1.7181    0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5723   -3.1141   -0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5258   -3.7658   -0.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8526   -2.5317    1.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5351   -3.8717   -0.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4403   -4.9110    0.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2696    2.6599   -1.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1322    5.0541   -0.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1196    2.5932    1.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5584    3.1542   -0.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0323    0.8034   -0.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8004    3.0448   -0.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8973    2.6709    1.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB06845

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(CCCN1C(=O)CNC1CCCC1)C(=O)NCC1=CC=C(C=C1)C(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C20H29N5O2/c21-19(22)15-9-7-14(8-10-15)12-24-20(27)17-6-3-11-25(17)18(26)13-23-16-4-1-2-5-16/h7-10,16-17,23H,1-6,11-13H2,(H3,21,22)(H,24,27)/t17-/m0/s1

> <INCHI_KEY>
WXYKSWZWRHMJTE-KRWDZBQOSA-N

> <FORMULA>
C20H29N5O2

> <MOLECULAR_WEIGHT>
371.4766

> <EXACT_MASS>
371.232125197

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9870485837666543

> <JCHEM_AVERAGE_POLARIZABILITY>
41.54725239911298

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2-(cyclopentylamino)acetyl]pyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
0.57

> <JCHEM_LOGP>
0.4376283273333327

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.46186007002638

> <JCHEM_PKA_STRONGEST_BASIC>
11.484823050220244

> <JCHEM_POLAR_SURFACE_AREA>
111.31

> <JCHEM_REFRACTIVITY>
115.1817

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.85e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$