25220914
  -OEChem-10051720543D

 55 56  0     1  0  0  0  0  0999 V2000
    3.2382   -1.3543   -0.2195 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1250    0.0807   -1.2722 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3145    0.7418    0.1122 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5948   -1.2907    0.4656 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1958    0.6925   -2.3383 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4961    0.5372    1.2407 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1935    1.2705   -0.9574 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1542    0.2941    0.8712 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5976    1.5609    1.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9962    2.6593    0.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3548    2.1991    0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3074   -0.1275   -0.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5205    0.5226   -0.9280 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1899   -0.3050   -0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7547   -0.3658   -0.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1718   -0.6436    0.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4908    0.6778    1.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3763   -1.5810    0.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6183   -2.0081   -0.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9527   -1.3259   -0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6998   -1.4063    1.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4459   -0.6129   -1.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9401   -0.7737    1.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6863    0.0197   -1.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4334   -0.0606   -0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7266    0.5992    0.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4626   -0.4488    1.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0934    1.7396    2.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4828    1.5314    1.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2780    2.6988   -0.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0335    3.6497    0.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5485    2.5412   -0.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1519    2.5580    0.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7261    1.5035   -0.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5890   -1.3313   -1.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6003    0.0986   -1.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3470   -1.1249    1.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4765   -1.5109    1.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9860    1.1135   -2.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4151    1.3344   -2.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5964    1.2950    1.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2375    1.2576    0.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8887    0.4925    2.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1567   -2.5403    0.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2545   -1.1493    0.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6355   -1.7808    1.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6831   -3.0159    0.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3054   -2.1208   -1.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3250   -1.9594    1.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8734   -0.5409   -2.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4791   -0.8680    2.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0406    0.5672   -2.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2146    0.0451    2.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3970    1.0027    1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1094    1.6581   -0.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 14  2  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 14  1  0  0  0  0
  4 19  1  0  0  0  0
  4 38  1  0  0  0  0
  5 13  1  0  0  0  0
  5 39  1  0  0  0  0
  5 40  1  0  0  0  0
  6 26  1  0  0  0  0
  6 53  1  0  0  0  0
  6 54  1  0  0  0  0
  7 26  2  0  0  0  0
  7 55  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 15 16  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 37  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 20  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 49  1  0  0  0  0
 22 24  2  0  0  0  0
 22 50  1  0  0  0  0
 23 25  2  0  0  0  0
 23 51  1  0  0  0  0
 24 25  1  0  0  0  0
 24 52  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06996

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H29N5O2/c1-12(2)10-15(20)19(26)24-9-3-4-16(24)18(25)23-11-13-5-7-14(8-6-13)17(21)22/h5-8,12,15-16H,3-4,9-11,20H2,1-2H3,(H3,21,22)(H,23,25)/t15-,16+/m1/s1

> <INCHI_KEY>
XFNMDMGNNKIXBT-CVEARBPZSA-N

> <FORMULA>
C19H29N5O2

> <MOLECULAR_WEIGHT>
359.4659

> <EXACT_MASS>
359.232125197

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9301031847735481

> <JCHEM_AVERAGE_POLARIZABILITY>
40.41281552957146

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.63

> <JCHEM_LOGP>
0.4732204656666664

> <ALOGPS_LOGS>
-3.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.510604431764783

> <JCHEM_PKA_STRONGEST_BASIC>
11.483969591533182

> <JCHEM_POLAR_SURFACE_AREA>
125.30000000000001

> <JCHEM_REFRACTIVITY>
112.16139999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$