Mrv1909 12221902562D          

 37 40  0  0  0  0            999 V2000
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    1.2074    0.1195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0251   -0.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5377   -1.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3579   -1.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6882    0.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9478    1.2928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705   -0.6892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3057   -1.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6954   -1.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1235   -2.3180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7271   -2.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5131   -2.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0916   -1.2700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5880   -1.0992    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9981   -0.3929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1780   -1.8168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5581    0.6322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1481    0.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1481   -0.6094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8656    0.6322    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8656    1.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2757    2.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8656    2.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0959    2.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5719    0.2107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2895    0.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2895    1.4523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0071    0.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6678    0.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2577   -0.5638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0779   -0.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3398    0.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1486    0.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6954   -0.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4447   -1.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6359   -1.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2 18  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  1  0  0  0  0
  8 15  1  0  0  0  0
  9 15  1  0  0  0  0
  9 14  1  0  0  0  0
  9 11  2  0  0  0  0
 10 14  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 15 17  2  0  0  0  0
 15 16  2  0  0  0  0
 18 19  1  0  0  0  0
 19 21  1  0  0  0  0
 19 20  2  0  0  0  0
 21 26  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 29  1  0  0  0  0
 27 28  2  0  0  0  0
 29 31  1  0  0  0  0
 29 30  2  0  0  0  0
 30 33  1  0  0  0  0
 31 32  1  0  0  0  0
 32 37  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03642

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)C[C@H](NC(=O)C1=CC2=C(O1)C=CC=C2)C(=O)N[C@H]1CCCN(CC1=O)S(=O)(=O)C1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C26H30N4O6S/c1-17(2)14-20(29-26(33)23-15-18-8-3-4-10-22(18)36-23)25(32)28-19-9-7-13-30(16-21(19)31)37(34,35)24-11-5-6-12-27-24/h3-6,8,10-12,15,17,19-20H,7,9,13-14,16H2,1-2H3,(H,28,32)(H,29,33)/t19-,20-/m0/s1

> <INCHI_KEY>
VBPPNJCVXGAZDD-PMACEKPBSA-N

> <FORMULA>
C26H30N4O6S

> <MOLECULAR_WEIGHT>
526.605

> <EXACT_MASS>
526.188605402

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-9.369640994286915e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
53.56267074419942

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(1-benzofuran-2-yl)formamido]-4-methyl-N-[(4S)-3-oxo-1-(pyridine-2-sulfonyl)azepan-4-yl]pentanamide

> <ALOGPS_LOGP>
2.16

> <JCHEM_LOGP>
2.3743832873333335

> <ALOGPS_LOGS>
-4.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.678194678835016

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.028945545028563

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0716419808722506

> <JCHEM_POLAR_SURFACE_AREA>
138.68

> <JCHEM_REFRACTIVITY>
136.25149999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.94e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,5S,8S,11S,15S)-8-benzyl-2,7-dimethyl-5-[3-({[(methylcarbamoyl)amino]methanimidoyl}amino)propyl]-3,6,9,13,17-pentaoxo-1,4,7,10,14-pentaazacycloheptadecane-11,15-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03642

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00107

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[(2S)-4-Methyl-1-oxo-1-{[(4S)-3-oxo-1-(2-pyridinylsulfonyl)-4-azepanyl]amino}-2-pentanyl]-1-benzofuran-2-carboxamide

$$$$