Mrv0541 02231217542D          

 34 35  0  0  1  0            999 V2000
   -8.2021   -6.8144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0306   -6.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6437   -5.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2460   -5.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6329   -6.3045    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8044   -7.1115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5890   -7.3664    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3341   -8.1510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8440   -6.5818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3736   -7.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5452   -8.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9321   -8.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1036   -9.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8882  -10.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5013   -9.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3298   -8.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8482   -6.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2351   -6.6016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6767   -5.2426    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2287   -4.6295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8162   -3.9150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0093   -4.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9230   -4.9070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2086   -5.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2086   -6.1445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4941   -4.9070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7796   -5.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0652   -4.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507   -5.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6362   -4.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0783   -5.3195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7927   -4.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7927   -4.0820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5072   -5.3195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
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 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
  5 17  1  0  0  0  0
 17 18  2  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04772

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)C[C@H](NS(=O)(=O)CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(=O)NCCCCN=C(N)N

> <INCHI_IDENTIFIER>
InChI=1S/C23H38N6O4S/c1-17(2)15-19(28-34(32,33)16-18-9-4-3-5-10-18)22(31)29-14-8-11-20(29)21(30)26-12-6-7-13-27-23(24)25/h3-5,9-10,17,19-20,28H,6-8,11-16H2,1-2H3,(H,26,30)(H4,24,25,27)/t19-,20-/m0/s1

> <INCHI_KEY>
DSVCYWOHJLRGMK-PMACEKPBSA-N

> <FORMULA>
C23H38N6O4S

> <MOLECULAR_WEIGHT>
494.651

> <EXACT_MASS>
494.267524424

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9934545507510958

> <JCHEM_AVERAGE_POLARIZABILITY>
52.67862837282294

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-N-{4-[(diaminomethylidene)amino]butyl}-1-[(2S)-4-methyl-2-(phenylmethanesulfonamido)pentanoyl]pyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
0.86

> <JCHEM_LOGP>
0.0800965677499324

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.164906244445396

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.184681869830131

> <JCHEM_PKA_STRONGEST_BASIC>
11.289129427510515

> <JCHEM_POLAR_SURFACE_AREA>
159.98000000000002

> <JCHEM_REFRACTIVITY>
131.53909999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.90e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04772

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-GUANIDINO-4-(N-PHENYLMETHANESULFONYL-L-LEUCYL-L-PROLYLAMINO)BUTANE

$$$$