PS4
  Mrv0541 02241214052D          

 34 36  0  0  0  0            999 V2000
   -4.8612    0.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    0.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    0.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4299    0.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4299    0.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8576    1.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1431    0.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3250    0.9840    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4966    0.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4646    2.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8771    1.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1935   -2.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8504   -0.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6350   -0.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8396   -1.4369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4527   -0.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2373   -1.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8066   -1.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4089   -1.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2481   -0.2907    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8002   -0.9038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6961    0.3224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2812   -0.0779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3424    2.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4286    1.3196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1431    0.0821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5721    0.9071    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5721    0.0821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2865    1.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7155    1.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7155   -0.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7155   -1.1554    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8891    0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0664    0.6151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  3  2  0  0  0  0
  2 31  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4  5  1  0  0  0  0
  4 31  2  0  0  0  0
  5 30  2  0  0  0  0
  6  7  1  0  0  0  0
  6 27  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  2  0  0  0  0
  8  9  1  6  0  0  0
  8 11  1  0  0  0  0
  8 25  1  0  0  0  0
  8 33  1  1  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 23  1  0  0  0  0
 17 19  2  0  0  0  0
 20 21  2  0  0  0  0
 20 22  2  0  0  0  0
 24 25  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 27 34  1  6  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08429

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](N)(CC(=O)N1CCC[C@@]1([H])CNC(=O)C1=CC=CC(=C1)S(C)(=O)=O)CC1=CC(Cl)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H28ClN3O4S/c1-32(30,31)21-9-3-6-17(13-21)23(29)26-15-20-8-4-10-27(20)22(28)14-19(25)12-16-5-2-7-18(24)11-16/h2-3,5-7,9,11,13,19-20H,4,8,10,12,14-15,25H2,1H3,(H,26,29)/t19-,20+/m1/s1

> <INCHI_KEY>
QRGBOABBMKYMLG-UXHICEINSA-N

> <FORMULA>
C23H28ClN3O4S

> <MOLECULAR_WEIGHT>
478.004

> <EXACT_MASS>
477.148904796

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.988028818359553

> <JCHEM_AVERAGE_POLARIZABILITY>
49.35364756068732

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{[(2S)-1-[(3R)-3-amino-4-(3-chlorophenyl)butanoyl]pyrrolidin-2-yl]methyl}-3-methanesulfonylbenzamide

> <ALOGPS_LOGP>
1.97

> <JCHEM_LOGP>
1.5888030773333335

> <ALOGPS_LOGS>
-4.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.19883573824368

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.029318387189216

> <JCHEM_PKA_STRONGEST_BASIC>
8.916632264247312

> <JCHEM_POLAR_SURFACE_AREA>
109.57000000000001

> <JCHEM_REFRACTIVITY>
125.43989999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08429

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-({(2S)-1-[(3R)-3-amino-4-(3-chlorophenyl)butanoyl]pyrrolidin-2-yl}methyl)-3-(methylsulfonyl)benzamide

$$$$