Mrv1652310211601132D          

 58 59  0  0  1  0            999 V2000
    1.0120   -6.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2102   -6.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6157   -5.6168    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1769   -5.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8139   -4.8160    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2194   -4.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4176   -3.4431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5732   -4.4728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8540   -5.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6786   -5.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9074   -4.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2243   -3.9660    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1969   -3.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4692   -2.7528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8973   -2.7055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8700   -1.8810    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5704   -1.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5431   -0.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2435   -0.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2162    0.6400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9713   -0.5732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1423   -1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1150   -0.6678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4419   -1.9283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6065   -4.5872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2010   -5.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0028   -5.9600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9936   -4.9304    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1918   -4.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9844   -3.9007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5881   -5.5024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3807   -5.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5789   -4.4728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9752   -5.8456    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7770   -6.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3715   -7.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9844   -6.8753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7678   -5.6168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3623   -6.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1642   -6.9897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1549   -5.9600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4357   -5.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2603   -5.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4891   -6.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8060   -6.4668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7786   -7.2914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0509   -7.6800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4791   -7.7273    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2068   -7.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4517   -8.5518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1522   -8.9878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8799   -8.5992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1248   -9.8123    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8252  -10.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7979  -11.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4983  -11.5087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0702  -11.4614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3971  -10.2009    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
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  2  0  0  0  0
 13 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
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
  5 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 34 38  1  1  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 41 39  1  6  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 41 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  6  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 55 57  1  0  0  0  0
 53 58  1  6  0  0  0
M  END
> <DATABASE_ID>
DB12613

> <DATABASE_NAME>
drugbank

> <SMILES>
CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@@H](N)CC(N)=O)C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H60N10O12/c1-6-18(4)28(35(56)46-14-8-9-23(46)31(52)41-21(36(57)58)11-12-25(38)48)44-30(51)22(16-47)42-33(54)27(17(2)3)43-32(53)24-10-7-13-45(24)34(55)19(5)40-29(50)20(37)15-26(39)49/h17-24,27-28,47H,6-16,37H2,1-5H3,(H2,38,48)(H2,39,49)(H,40,50)(H,41,52)(H,42,54)(H,43,53)(H,44,51)(H,57,58)/t18-,19-,20-,21-,22-,23-,24-,27-,28-/m0/s1

> <INCHI_KEY>
DWLTUUXCVGVRAV-XWRHUKJGSA-N

> <FORMULA>
C36H60N10O12

> <MOLECULAR_WEIGHT>
824.934

> <EXACT_MASS>
824.439217412

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_POLARIZABILITY>
82.56079534596934

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{[(2S)-1-[(2S,3S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-amino-3-carbamoylpropanamido]propanoyl]pyrrolidin-2-yl]formamido}-3-methylbutanamido]-3-hydroxypropanamido]-3-methylpentanoyl]pyrrolidin-2-yl]formamido}-4-carbamoylbutanoic acid

> <ALOGPS_LOGP>
-2.65

> <JCHEM_LOGP>
-7.484131961849786

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.66093638414199

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3292127568469767

> <JCHEM_PKA_STRONGEST_BASIC>
7.045880264574603

> <JCHEM_POLAR_SURFACE_AREA>
355.8499999999999

> <JCHEM_REFRACTIVITY>
201.5634000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.43e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(2S)-1-[(2S,3S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-amino-3-carbamoylpropanamido]propanoyl]pyrrolidin-2-yl]formamido}-3-methylbutanamido]-3-hydroxypropanamido]-3-methylpentanoyl]pyrrolidin-2-yl]formamido}-4-carbamoylbutanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12613

> <SECONDARY_ACCESSION_NUMBERS>
DB05907; DB05588

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Davunetide

> <SYNONYMS>
Davunetide

$$$$