Mrv1909 10301920592D          

 43 43  0  0  0  0            999 V2000
    6.4302   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -1.0312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8578   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.4437    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7144   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.0312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.0312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2868   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7157   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7157   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    2.6812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    2.6812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -1.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157   -1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.2687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  2  0  0  0  0
  2  3  1  0  0  0  0
  2 35  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
  5 28  1  6  0  0  0
  6 38  2  0  0  0  0
  7  8  1  0  0  0  0
  7 28  1  0  0  0  0
  7 39  2  0  0  0  0
  8  9  1  0  0  0  0
  8 29  1  6  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 12 40  2  0  0  0  0
 13 14  1  0  0  0  0
 13 33  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 30  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  2  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 41  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 34  1  1  0  0  0
 20 42  2  0  0  0  0
 20 43  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
> <DATABASE_ID>
DB15251

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H44N10O6/c1-16(2)21(23(40)34-18(15-38)10-6-12-32-25(28)29)37-22(39)19(11-7-13-33-26(30)31)35-27(43)36-20(24(41)42)14-17-8-4-3-5-9-17/h3-5,8-9,15-16,18-21H,6-7,10-14H2,1-2H3,(H,34,40)(H,37,39)(H,41,42)(H4,28,29,32)(H4,30,31,33)(H2,35,36,43)/t18-,19-,20-,21-/m0/s1

> <INCHI_KEY>
SDNYTAYICBFYFH-TUFLPTIASA-N

> <FORMULA>
C27H44N10O6

> <MOLECULAR_WEIGHT>
604.713

> <EXACT_MASS>
604.344529177

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
63.74360731641443

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-({[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(2S)-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl}-2-methylpropyl]carbamoyl}butyl]carbamoyl}amino)-3-phenylpropanoic acid

> <ALOGPS_LOGP>
-0.73

> <JCHEM_LOGP>
-3.446459189275674

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.48026022064404

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4238754670577407

> <JCHEM_PKA_STRONGEST_BASIC>
12.05391994207608

> <JCHEM_POLAR_SURFACE_AREA>
277.5

> <JCHEM_REFRACTIVITY>
178.22860000000009

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.35e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
elamipretide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15251

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Antipain

$$$$