50U
  Mrv0541 02241213132D          

 29 31  0  0  0  0            999 V2000
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   -1.0825   -0.3037    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0825    0.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3681    0.9338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7970    0.9338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7970    1.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5115    2.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2260    1.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9404    2.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9404    2.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6549    3.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6549    4.2338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3694    2.9963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3695   -0.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9826   -1.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7672   -0.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3803   -1.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1650   -1.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7780   -1.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6065   -2.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8219   -2.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2088   -2.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5411    0.2733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1 19  1  0  0  0  0
  2  1  1  0  0  0  0
  2 29  1  6  0  0  0
  3  4  2  0  0  0  0
  2  3  1  1  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
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 25 24  1  0  0  0  0
 26 27  1  0  0  0  0
 26 25  1  0  0  0  0
 27 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07131

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB07131

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(S)-N-(4-carbamimidoylbenzyl)-1-(3-cyclohexylpropanoyl)pyrrolidine-2-carboxamide

$$$$