Mrv1909 05082120012D          

 41 42  0  0  1  0            999 V2000
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    3.1981   -0.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5565   -1.1483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0698    0.1852    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2998    0.4815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6582   -0.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8883    0.2593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2467   -0.2593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5232    0.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1648   -0.4815    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9347   -0.1852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5763   -0.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3463   -0.4074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4746    0.4074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8330    0.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9613    1.7410    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6960    2.1162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4314    1.7423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1229    2.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4754    0.9185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5662    2.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7513    3.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3774    2.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0630    0.6297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9879   -0.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8595   -1.7410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1248   -2.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2546   -2.9309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0696   -3.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4434   -2.3238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4480   -1.5187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0364   -1.2965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6781   -1.8151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6515    0.8520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7600    1.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0099    1.3706    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866   -0.8520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7114    0.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4813    0.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6097   -0.4074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1229    0.9260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  1  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 16 15  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 16 23  1  0  0  0  0
 15 24  2  0  0  0  0
 13 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 26 30  1  0  0  0  0
 12 31  2  0  0  0  0
 10 32  1  0  0  0  0
 32 33  1  0  0  0  0
  9 34  2  0  0  0  0
  7 35  1  0  0  0  0
 35 36  1  0  0  0  0
  6 37  2  0  0  0  0
  4 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
M  END
> <DATABASE_ID>
DB05491

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H35N9O8S/c1-11(34)32-4-2-3-17(32)23(40)29-14(5-12-7-26-10-27-12)20(37)30-15(8-33)21(38)31-16(9-41)22(39)28-13(19(25)36)6-18(24)35/h7,10,13-17,33,41H,2-6,8-9H2,1H3,(H2,24,35)(H2,25,36)(H,26,27)(H,28,39)(H,29,40)(H,30,37)(H,31,38)/t13-,14-,15-,16-,17-/m0/s1

> <INCHI_KEY>
MMHDBUJXLOFTLC-WOYTXXSLSA-N

> <FORMULA>
C23H35N9O8S

> <MOLECULAR_WEIGHT>
597.65

> <EXACT_MASS>
597.232930297

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0219732100386347

> <JCHEM_AVERAGE_POLARIZABILITY>
57.7727622192981

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2R)-2-[(2S)-2-[(2S)-2-{[(2S)-1-acetylpyrrolidin-2-yl]formamido}-3-(1H-imidazol-5-yl)propanamido]-3-hydroxypropanamido]-3-sulfanylpropanamido]butanediamide

> <ALOGPS_LOGP>
-1.91

> <JCHEM_LOGP>
-6.658174255666667

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.437717699708209

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.943806798735984

> <JCHEM_PKA_STRONGEST_BASIC>
6.742741176691543

> <JCHEM_POLAR_SURFACE_AREA>
271.8

> <JCHEM_REFRACTIVITY>
143.3313

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2R)-2-[(2S)-2-[(2S)-2-{[(2S)-1-acetylpyrrolidin-2-yl]formamido}-3-(3H-imidazol-4-yl)propanamido]-3-hydroxypropanamido]-3-sulfanylpropanamido]succinamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05491

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
ATN-161

$$$$