Mrv1718006271813302D          

 58 58  0  0  0  0            999 V2000
    1.5956    4.6041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004    5.2550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1041    6.6521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2621    3.7785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1516    7.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9606    5.8424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5477    0.9049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8810    5.8424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9291    6.6203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1666    3.7785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2621    2.1432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6751    4.6041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6280    4.2548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1835    2.8895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5648    3.1910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5479    6.3186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2938    7.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4683    7.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2142    6.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8810    5.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3258    6.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1666    4.6041    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5477    5.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7229    6.3663    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2621    4.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8816    5.5566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6755    5.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5477    3.3657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1040   -2.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1040   -3.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3896   -2.3814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3262    6.9061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8184   -4.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3896   -1.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8184   -4.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6751   -1.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5328   -5.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6751   -0.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9606    5.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5477    2.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5328   -6.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9606    0.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8343    4.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9606    0.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2314   -6.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2621    1.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2314   -7.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9457   -7.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7868    3.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8339    7.1125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6112    3.5245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6908    2.3973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6751    4.0960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1196    4.8581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6914    3.0482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2788    2.3973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9457    3.5245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6759    2.6989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  2  0  0  0  0
  2 21  2  0  0  0  0
  3 32  1  0  0  0  0
  4 28  2  0  0  0  0
  5 32  2  0  0  0  0
  6 39  2  0  0  0  0
  7 46  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
 24  9  1  6  0  0  0
  9 50  1  0  0  0  0
 22 10  1  1  0  0  0
 10 28  1  0  0  0  0
 10 51  1  0  0  0  0
 11 40  1  0  0  0  0
 11 46  1  0  0  0  0
 11 52  1  0  0  0  0
 12 39  1  0  0  0  0
 12 53  1  0  0  0  0
 12 54  1  0  0  0  0
 13 43  1  0  0  0  0
 13 49  2  0  0  0  0
 14 49  1  0  0  0  0
 14 55  1  0  0  0  0
 14 56  1  0  0  0  0
 15 49  1  0  0  0  0
 15 57  1  0  0  0  0
 15 58  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 32  1  0  0  0  0
 25 39  1  0  0  0  0
 26 27  1  0  0  0  0
 27 43  1  0  0  0  0
 28 40  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 33  1  0  0  0  0
 31 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 41  1  0  0  0  0
 38 42  1  0  0  0  0
 41 45  1  0  0  0  0
 42 44  1  0  0  0  0
 44 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14137

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N([H])C(=O)CC[C@H](N([H])C(=O)CN([H])C(=O)CCCCCCCCCCCCCCC)C(=O)N1CCC[C@H]1C(=O)N([H])[C@@H](CCCN=C(N([H])[H])N([H])[H])C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H62N8O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-29(44)39-24-30(45)40-25(20-21-28(35)43)32(47)42-23-16-18-27(42)31(46)41-26(33(48)49)17-15-22-38-34(36)37/h25-27H,2-24H2,1H3,(H2,35,43)(H,39,44)(H,40,45)(H,41,46)(H,48,49)(H4,36,37,38)/t25-,26-,27-/m0/s1

> <INCHI_KEY>
IHRKJQSLKLYWBQ-QKDODKLFSA-N

> <FORMULA>
C34H62N8O7

> <MOLECULAR_WEIGHT>
694.919

> <EXACT_MASS>
694.474146368

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
79.53949280096353

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{[(2S)-1-[(2S)-4-carbamoyl-2-(2-hexadecanamidoacetamido)butanoyl]pyrrolidin-2-yl]formamido}-5-[(diaminomethylidene)amino]pentanoic acid

> <ALOGPS_LOGP>
2.80

> <JCHEM_LOGP>
0.04506628890022172

> <ALOGPS_LOGS>
-5.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.308694768495034

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5362311165693727

> <JCHEM_PKA_STRONGEST_BASIC>
11.2275161120842

> <JCHEM_POLAR_SURFACE_AREA>
252.39999999999998

> <JCHEM_REFRACTIVITY>
185.21400000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.56e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(2S)-1-[(2S)-4-carbamoyl-2-(2-hexadecanamidoacetamido)butanoyl]pyrrolidin-2-yl]formamido}-5-[(diaminomethylidene)amino]pentanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14137

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Palmitoyl tetrapeptide-7

> <SYNONYMS>
N-Palmitoylrigin; Palmitoyl-GQPR

> <PRODUCTS>
Buddate Reges Intensive Treatment; Derma Under Eye

$$$$