Mrv1909 06111916572D          

 22 22  0  0  0  0            999 V2000
   -1.3996    0.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0640   -0.1575    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5791   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0640   -1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8486   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8486   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5161    0.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4298    0.8929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2697   -0.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9372    0.2217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3495    0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3495    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3648   -0.1575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0793    0.2549    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7938   -0.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5082    0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2227   -0.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9372    0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2227   -0.9825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0793    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7938    1.4924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3648    1.4924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  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
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 11  1  6  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 13  1  6  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  2  0  0  0  0
 17 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06045

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@]1(CCCN1C(=O)CN)C(=O)N[C@@H](CCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H21N3O6/c1-13(5-2-6-16(13)9(17)7-14)12(22)15-8(11(20)21)3-4-10(18)19/h8H,2-7,14H2,1H3,(H,15,22)(H,18,19)(H,20,21)/t8-,13-/m0/s1

> <INCHI_KEY>
BUSXWGRAOZQTEY-SDBXPKJASA-N

> <FORMULA>
C13H21N3O6

> <MOLECULAR_WEIGHT>
315.326

> <EXACT_MASS>
315.143035408

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
30.954884649480988

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{[(2S)-1-(2-aminoacetyl)-2-methylpyrrolidin-2-yl]formamido}pentanedioic acid

> <ALOGPS_LOGP>
-2.96

> <JCHEM_LOGP>
-4.455233433971851

> <ALOGPS_LOGS>
-1.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.998885149207897

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2683273972119427

> <JCHEM_PKA_STRONGEST_BASIC>
7.831229393931415

> <JCHEM_POLAR_SURFACE_AREA>
150.03

> <JCHEM_REFRACTIVITY>
73.791

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trofinetide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06045

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Trofinetide

> <SYNONYMS>
glycyl-L-2-methylprolyl-L-glutamic acid; Trofinetide

> <PRODUCTS>
Daybue

$$$$