Mrv1909 11211903192D          

 39 39  0  0  0  0            999 V2000
   -0.7144   -1.3257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819   -1.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1269   -2.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3019   -2.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0470   -1.8106    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7375   -1.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9091   -0.7488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3506   -2.1078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1353   -1.8527    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7483   -2.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3068   -1.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330   -2.1499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5768   -3.2118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0881    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    0.7368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    1.1492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -0.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -0.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -1.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    1.9742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    0.7368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    2.3868    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8578    3.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.3868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    1.9742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    1.9742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.3868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3868    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7144    1.1492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.9742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.3868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    1.9742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    2.3868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    1.9742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.3868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    1.1492    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  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  6  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
  9 11  1  1  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
  1 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  6  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  2  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  1  0  0  0
 32 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
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
M  END
> <DATABASE_ID>
DB11879

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H47N9O5/c1-6-14(4)19(33-21(36)16(26)9-7-11-30-25(28)29)23(38)32-18(13(2)3)24(39)34-12-8-10-17(34)22(37)31-15(5)20(27)35/h13-19H,6-12,26H2,1-5H3,(H2,27,35)(H,31,37)(H,32,38)(H,33,36)(H4,28,29,30)/t14-,15-,16-,17-,18-,19?/m0/s1

> <INCHI_KEY>
ZUJBBVJXXYRPFS-OUROWQTJSA-N

> <FORMULA>
C25H47N9O5

> <MOLECULAR_WEIGHT>
553.709

> <EXACT_MASS>
553.370015649

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
59.370444337852305

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-N-[(2S)-1-[(2S)-2-{[(1S)-1-carbamoylethyl]carbamoyl}pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylpentanamide

> <ALOGPS_LOGP>
-0.52

> <JCHEM_LOGP>
-2.3881288431769376

> <ALOGPS_LOGS>
-3.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
12.565418049568818

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.21060766739942

> <JCHEM_PKA_STRONGEST_BASIC>
11.740478286974337

> <JCHEM_POLAR_SURFACE_AREA>
238.62

> <JCHEM_REFRACTIVITY>
155.2162

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.92e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[2-amino-2-({2-carboxy-1-[(1-carboxy-2-sulfanylethyl)carbamoyl]ethyl}carbamoyl)ethyl]carbamoyl}-2-[(4-{[(4-oxo-1H-pteridin-6-yl)methyl]amino}phenyl)formamido]butanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11879

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Dusquetide

> <SYNONYMS>
ARG-ILE-VAL-PRO-ALA-NH2; Dusquetide; L-ALANINAMIDE, L-ARGINYL-L-ISOLEUCYL-L-VALYL-L-PROLYL-; L-ARGINYL-L-ISOLEUCYL-L-VALYL-L-PROLYL-L-ALANINAMIDE; L-arginyl-L-isoleucyl-L-valyl-L-prolyl-L-alanine-amide

$$$$