32U
  Mrv0541 02241213082D          

 31 33  0  0  0  0            999 V2000
   -0.0722   -1.4820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5953   -0.9970    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5953   -0.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3097    0.2405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1192    0.2405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1192    1.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5953    1.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3097    1.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0242    1.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0242    2.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7387    2.7155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7387    3.5405    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.4531    2.3030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3097    2.7155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5953    2.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2627   -1.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0078   -2.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1828   -2.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8568   -1.2270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4699   -1.7791    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2984   -2.5860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2545   -1.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0283   -0.4201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4260   -0.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8130   -0.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9845    0.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7691    0.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3822    0.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2107   -0.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0750   -0.7320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5913   -1.2079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  1  1  0  0  0  0
  2 30  1  1  0  0  0
  3  5  1  0  0  0  0
  2  3  1  6  0  0  0
  4  3  2  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7 15  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  1  0  0  0  0
 11 12  2  0  0  0  0
 14 10  2  0  0  0  0
 15 14  1  0  0  0  0
 16 17  1  0  0  0  0
 16  2  1  0  0  0  0
 17 18  1  0  0  0  0
 18  1  1  0  0  0  0
 19 23  2  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 20 31  1  1  0  0  0
 20 21  1  1  0  0  0
 22 24  1  0  0  0  0
 24 29  2  0  0  0  0
 25 26  2  0  0  0  0
 25 24  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 29 28  1  0  0  0  0
M  CHG  1  12   1
M  END
> <DATABASE_ID>
DB07005

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](N)(CC1=CC=CC=C1)C(=O)N1CCC[C@@]1([H])C(=O)NCC1=CC=C(C=C1)C(N)=[NH2+]

> <INCHI_IDENTIFIER>
InChI=1S/C22H27N5O2/c23-18(13-15-5-2-1-3-6-15)22(29)27-12-4-7-19(27)21(28)26-14-16-8-10-17(11-9-16)20(24)25/h1-3,5-6,8-11,18-19H,4,7,12-14,23H2,(H3,24,25)(H,26,28)/p+1/t18-,19+/m1/s1

> <INCHI_KEY>
VZFTWWJAUZOJDH-MOPGFXCFSA-O

> <FORMULA>
C22H28N5O2

> <MOLECULAR_WEIGHT>
394.49

> <EXACT_MASS>
394.224300165

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.834098883382757

> <JCHEM_AVERAGE_POLARIZABILITY>
42.960407925865

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{amino[4-({[(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]formamido}methyl)phenyl]methylidene}azanium

> <ALOGPS_LOGP>
-0.10

> <JCHEM_LOGP>
0.8754366769999995

> <ALOGPS_LOGS>
-4.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.394822092516037

> <JCHEM_PKA_STRONGEST_BASIC>
11.483731313209146

> <JCHEM_POLAR_SURFACE_AREA>
127.03999999999999

> <JCHEM_REFRACTIVITY>
123.90679999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07005

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
D-phenylalanyl-N-{4-[amino(iminio)methyl]benzyl}-L-prolinamide

$$$$