Mrv1718012071718372D          

 48 47  0  0  0  0            999 V2000
   -3.9955    0.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2810    1.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5665    0.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8521    1.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1376    0.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4231    1.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2912    0.7031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0057    1.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7202    0.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4347    1.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1491    0.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8636    1.1156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5781    0.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2925    1.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0070    0.7031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7215    1.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4359    0.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1504    1.1156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8649    0.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5794    1.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2938    0.7031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0083    1.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7228    0.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4372    1.1156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1517    0.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8662    1.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5807    0.7031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2951    1.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0096    0.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7241    1.1156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7241    1.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0096    2.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0096    3.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2951    3.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2951    4.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0096    4.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7241    4.4156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0096    5.6531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5807    4.8281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0096   -0.1218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5794    1.9406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1491   -0.1218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0057    1.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7202    2.3531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2912    2.3531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4231    1.9406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7100    1.1156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9955   -0.1218    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
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 35 39  1  0  0  0  0
 29 40  2  0  0  0  0
 20 41  2  0  0  0  0
 11 42  2  0  0  0  0
  8 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
  6 46  2  0  0  0  0
  1 48  2  0  0  0  0
  1 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01886

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C29H51N5O14/c30-21(28(41)42)5-3-4-10-31-25(37)19-47-17-16-46-14-12-33-26(38)20-48-18-15-45-13-11-32-23(35)9-8-22(29(43)44)34-24(36)6-1-2-7-27(39)40/h21-22H,1-20,30H2,(H,31,37)(H,32,35)(H,33,38)(H,34,36)(H,39,40)(H,41,42)(H,43,44)

> <INCHI_KEY>
BXBRBVBQQYLBAG-UHFFFAOYSA-N

> <FORMULA>
C29H51N5O14

> <MOLECULAR_WEIGHT>
693.748

> <EXACT_MASS>
693.343251342

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
74.51453467609056

> <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-(5-carboxypentanamido)butanamido]ethoxy}ethoxy)acetamido]ethoxy}ethoxy)acetamido]hexanoic acid

> <ALOGPS_LOGP>
-2.30

> <JCHEM_LOGP>
-5.8888355597415885

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.4798303222896294

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.1296334922517155

> <JCHEM_PKA_STRONGEST_BASIC>
9.526517899634225

> <JCHEM_POLAR_SURFACE_AREA>
291.23999999999995

> <JCHEM_REFRACTIVITY>
165.2174000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-6-[2-(2-{2-[2-(2-{2-[4-carboxy-4-(5-carboxypentanamido)butanamido]ethoxy}ethoxy)acetamido]ethoxy}ethoxy)acetamido]hexanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01886

> <NAME>
U7 semaglutide

$$$$