25134248
  -OEChem-10051720573D

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    5.0777    1.0396   -0.2142 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0481   -2.6307    0.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1707    2.0947   -1.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3241    1.7215    0.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9826   -1.7382   -1.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4338   -3.7095   -1.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0421   -4.7899   -1.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8412   -0.1982   -1.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8451   -0.6284    0.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8387    1.7107   -1.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB07131

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(CCCN1C(=O)CCC1CCCCC1)C(=O)NCC1=CC=C(C=C1)C(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C22H32N4O2/c23-21(24)18-11-8-17(9-12-18)15-25-22(28)19-7-4-14-26(19)20(27)13-10-16-5-2-1-3-6-16/h8-9,11-12,16,19H,1-7,10,13-15H2,(H3,23,24)(H,25,28)/t19-/m0/s1

> <INCHI_KEY>
DOTBZTLJSXFKCP-IBGZPJMESA-N

> <FORMULA>
C22H32N4O2

> <MOLECULAR_WEIGHT>
384.5151

> <EXACT_MASS>
384.252526288

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.999967150611692

> <JCHEM_AVERAGE_POLARIZABILITY>
44.01432018504609

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(3-cyclohexylpropanoyl)pyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
2.87

> <JCHEM_LOGP>
2.321148275333333

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.452161981985283

> <JCHEM_PKA_STRONGEST_BASIC>
11.483722736381266

> <JCHEM_POLAR_SURFACE_AREA>
99.28

> <JCHEM_REFRACTIVITY>
121.01249999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$