Mrv1718012071718402D          

 46 45  0  0  0  0            999 V2000
   -8.5735   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8591   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1446   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4301   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4301   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1446   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8591   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5736   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2880   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0025   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7170   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7170   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0025   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0025    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2880    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2880    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0025    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7170    1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0025    2.8874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5736    2.0624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0025   -2.8874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.8874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4301   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2880   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5735   -2.8875    0.0000 O   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  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  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
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 33 37  1  0  0  0  0
 27 38  2  0  0  0  0
 18 39  2  0  0  0  0
  9 40  2  0  0  0  0
  6 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
  4 44  2  0  0  0  0
  1 46  2  0  0  0  0
  1 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01887

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCC(NC(=O)CCC(O)=O)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H47N5O14/c28-19(26(39)40)3-1-2-8-29-23(35)17-45-15-14-44-12-10-31-24(36)18-46-16-13-43-11-9-30-21(33)5-4-20(27(41)42)32-22(34)6-7-25(37)38/h19-20H,1-18,28H2,(H,29,35)(H,30,33)(H,31,36)(H,32,34)(H,37,38)(H,39,40)(H,41,42)

> <INCHI_KEY>
GJVCOOMPLLQBHA-UHFFFAOYSA-N

> <FORMULA>
C27H47N5O14

> <MOLECULAR_WEIGHT>
665.694

> <EXACT_MASS>
665.311951213

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
70.2717629516721

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-6-[2-(2-{2-[2-(2-{2-[4-carboxy-4-(3-carboxypropanamido)butanamido]ethoxy}ethoxy)acetamido]ethoxy}ethoxy)acetamido]hexanoic acid

> <ALOGPS_LOGP>
-2.57

> <JCHEM_LOGP>
-6.80721365818354

> <ALOGPS_LOGS>
-3.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.3771281706341925

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.1240536624626167

> <JCHEM_PKA_STRONGEST_BASIC>
9.526513565532298

> <JCHEM_POLAR_SURFACE_AREA>
291.23999999999995

> <JCHEM_REFRACTIVITY>
156.0154000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.79e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-6-[2-(2-{2-[2-(2-{2-[4-carboxy-4-(3-carboxypropanamido)butanamido]ethoxy}ethoxy)acetamido]ethoxy}ethoxy)acetamido]hexanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01887

> <NAME>
U6 semaglutide

$$$$