Mrv1909 02092020202D          

 28 29  0  0  0  0            999 V2000
   -1.5307    0.5117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1923    0.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8952    0.5117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1923    1.6695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5569    0.8838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8191    0.9331    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1016    0.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7874    1.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0754    2.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6423    1.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0847    3.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6152    0.9543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0924   -0.3152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    0.5500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0380    0.9675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3430   -0.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0793   -0.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3245   -1.5943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1494   -1.6014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4111   -0.8190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7478   -0.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9050   -2.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3123   -3.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1373   -3.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5569   -2.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7498    0.5673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0285    1.7935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4692    0.9941    0.0000 C   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  2  0  0  0  0
  3  5  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 19 25  2  0  0  0  0
 15 26  1  0  0  0  0
 15 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02255

> <DATABASE_NAME>
drugbank

> <SMILES>
CNC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC(C)C)CC(=O)NO

> <INCHI_IDENTIFIER>
InChI=1S/C20H28N4O4/c1-12(2)8-13(10-18(25)24-28)19(26)23-17(20(27)21-3)9-14-11-22-16-7-5-4-6-15(14)16/h4-7,11-13,17,22,28H,8-10H2,1-3H3,(H,21,27)(H,23,26)(H,24,25)/t13-,17+/m1/s1

> <INCHI_KEY>
NITYDPDXAAFEIT-DYVFJYSZSA-N

> <FORMULA>
C20H28N4O4

> <MOLECULAR_WEIGHT>
388.4607

> <EXACT_MASS>
388.211055404

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.012451669421144116

> <JCHEM_AVERAGE_POLARIZABILITY>
40.92491525965745

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-N'-hydroxy-N-[(1S)-2-(1H-indol-3-yl)-1-(methylcarbamoyl)ethyl]-2-(2-methylpropyl)butanediamide

> <ALOGPS_LOGP>
1.23

> <JCHEM_LOGP>
1.1458382116666672

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.867882233640398

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.899378355106725

> <JCHEM_PKA_STRONGEST_BASIC>
-1.164761372078549

> <JCHEM_POLAR_SURFACE_AREA>
123.32

> <JCHEM_REFRACTIVITY>
105.17070000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mozenavir

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02255

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01618

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Ilomastat

> <SYNONYMS>
(R)-N(SUP 1)-HYDROXY-N-((S)-2-INDOL-3-YL-1-(METHYLCARBAMOYL)ETHYL)-2-ISOBUTYLSUCCINAMIDE; (S-(R*,S*))-N(SUP 4)-HYDROXY-N(SUP 1)-(1H-INDOL-3-YLMETHYL)-2-(METHYLAMINO)-2-OXOETHYL)-2-(2-METHYLOPROPYL)BUTANEDIAMIDE; Ilomastat

> <INTERNATIONAL_BRANDS>
Galardin

$$$$