25113127
  -OEChem-10051720533D

 50 51  0     1  0  0  0  0  0999 V2000
   -6.0416    1.8554   -1.5408 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5053   -1.2216   -0.7043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6005    0.5476   -0.9927 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6826    0.6417    0.3948 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2811   -1.3325    0.1993 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4294    1.4202   -2.0320 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5472   -0.0223    1.0214 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0747    0.9499    2.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4637    2.3155    1.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7749    2.0374    0.8159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6172   -0.0416   -0.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8208    0.7610   -0.7928 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4897   -0.2227   -0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0259   -0.1482   -1.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5079   -0.9276    0.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9148    0.0567    1.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6784   -1.8609   -0.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3684   -1.7316   -0.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6688   -1.0996   -0.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1897   -0.0392   -1.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3559   -1.5729    0.8574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3979    0.5476   -0.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5641   -0.9862    1.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0851    0.0741    0.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8650   -0.9842    1.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6269    0.7711    3.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9956    0.8820    2.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2948    2.6556    0.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5639    3.0804    2.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9282    2.7110   -0.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6189    2.1276    1.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0869    1.5245   -0.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7968   -0.8745   -1.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8602    0.4558   -1.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6943   -1.5517    0.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1200   -1.8859    1.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2088    1.9707   -2.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6692    2.0768   -1.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0531    0.6068    1.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3573   -0.4759    2.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6535    0.7799    0.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3966   -2.5870   -0.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9840   -2.4189    0.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5457   -1.3001   -0.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4501   -2.8233   -0.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1151   -1.4773   -1.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6527    0.3308   -1.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9597   -2.3984    1.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0990   -1.3548    2.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0276    0.5217    0.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 11  2  0  0  0  0
  3 13  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 18  1  0  0  0  0
  5 36  1  0  0  0  0
  6 12  1  0  0  0  0
  6 37  1  0  0  0  0
  6 38  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  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 30  1  0  0  0  0
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 14 15  1  0  0  0  0
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 18 19  1  0  0  0  0
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 20 22  1  0  0  0  0
 20 47  1  0  0  0  0
 21 23  2  0  0  0  0
 21 48  1  0  0  0  0
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 23 24  1  0  0  0  0
 23 49  1  0  0  0  0
 24 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06911

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H26ClN3O2/c1-12(2)9-15(20)18(24)22-8-4-7-16(22)17(23)21-11-13-5-3-6-14(19)10-13/h3,5-6,10,12,15-16H,4,7-9,11,20H2,1-2H3,(H,21,23)/t15-,16+/m1/s1

> <INCHI_KEY>
FHVBVJXZKNCSLP-CVEARBPZSA-N

> <FORMULA>
C18H26ClN3O2

> <MOLECULAR_WEIGHT>
351.871

> <EXACT_MASS>
351.171354798

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9301643647295531

> <JCHEM_AVERAGE_POLARIZABILITY>
36.843144465792626

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-1-[(2R)-2-amino-4-methylpentanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
1.77

> <JCHEM_LOGP>
2.1567966676666663

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.287430325088623

> <JCHEM_PKA_STRONGEST_BASIC>
8.124482449699011

> <JCHEM_POLAR_SURFACE_AREA>
75.43

> <JCHEM_REFRACTIVITY>
95.29369999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$