25113617
  -OEChem-10051720533D

 53 54  0     1  0  0  0  0  0999 V2000
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    0.3804   -0.2124   -0.8694 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3708    0.9058    0.5216 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5766   -1.0192    1.0933 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5040    0.7319    0.3753 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9043    0.7783   -1.8828 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1158    0.6702    1.2232 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4894    2.0520    1.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0250    2.8155    0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4041   -0.0182    0.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2859   -0.2271    0.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6940    0.4553   -0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7188   -0.6665   -0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0964   -0.2524   -0.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5001   -1.9547    0.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0356    0.1787   -2.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0875   -1.4079   -0.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8286   -1.3212    0.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7267   -1.0680    1.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1654   -0.9869   -1.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9615   -0.4807    0.9587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4003   -0.3995   -1.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2984   -0.1464   -0.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5859    0.4665   -0.6391 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3155    0.1962    2.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8537    2.5282    2.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6043    2.0402    1.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4244    2.5809   -0.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0091    3.8998    0.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7701    2.2729   -1.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1507    2.8310    0.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0559    1.3348    0.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4925    0.7301   -1.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3536   -1.5400   -0.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8420   -0.9906    1.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4694    0.5941    0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5929   -0.9285    2.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6297   -2.7888    1.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0514   -2.3666   -0.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5806   -0.5978   -2.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0407    0.3767   -2.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4587    1.1002   -2.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7733   -2.2838   -1.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1723   -1.7066    0.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0853   -1.1152   -0.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4744   -1.3246    2.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4744   -1.1772   -1.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6215   -0.3060    1.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6306   -0.1511   -2.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB06936

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H28N4O2/c1-13(2)5-10-17(24)23-11-3-4-16(23)19(25)22-12-14-6-8-15(9-7-14)18(20)21/h6-9,13,16H,3-5,10-12H2,1-2H3,(H3,20,21)(H,22,25)/t16-/m0/s1

> <INCHI_KEY>
AEKJCSNKYXWOAQ-INIZCTEOSA-N

> <FORMULA>
C19H28N4O2

> <MOLECULAR_WEIGHT>
344.4512

> <EXACT_MASS>
344.22122616

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999671595018642

> <JCHEM_AVERAGE_POLARIZABILITY>
39.26426863424575

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.42

> <JCHEM_LOGP>
1.4511681830000005

> <ALOGPS_LOGS>
-3.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.51075134530491

> <JCHEM_PKA_STRONGEST_BASIC>
11.483781181262588

> <JCHEM_POLAR_SURFACE_AREA>
99.28

> <JCHEM_REFRACTIVITY>
109.01169999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.63e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$