Mrv1718003221817492D          

 41 42  0  0  0  0            999 V2000
   -3.2082    2.4726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2082    3.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4911    3.7089    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9252    3.7089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4911    4.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7864    3.2886    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2082    4.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9252    4.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2082    5.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0694    3.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3523    3.2886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0694    4.5373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3523    3.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3523    2.4726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3523    4.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3523    4.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0694    4.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0694    5.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3523    5.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3523    6.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3523    2.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0694    2.4726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3523    1.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0694    0.8160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0694    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3523   -0.4079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864   -0.4079    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7864   -1.2363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5035    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5035   -1.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5035   -2.4725    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2082   -1.2363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2082   -2.8805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2082   -3.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864   -2.8930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2082   -5.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5035   -4.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9252   -4.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5035   -4.9451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9252   -4.9451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2082   -6.1816    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
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  1  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  6  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 21  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  2  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 21 23  1  0  0  0  0
 21 22  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  1  0  0  0  0
 31 35  1  6  0  0  0
 33 34  1  0  0  0  0
 34 37  2  0  0  0  0
 34 38  1  0  0  0  0
 36 40  1  0  0  0  0
 36 41  1  0  0  0  0
 36 39  2  0  0  0  0
 37 39  1  0  0  0  0
 38 40  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08856

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C29H39N5O7/c1-17(2)13-24(29(40)41)34-28(39)23(15-19-7-5-4-6-8-19)33-25(36)16-31-26(37)18(3)32-27(38)22(30)14-20-9-11-21(35)12-10-20/h4-12,17-18,22-24,35H,13-16,30H2,1-3H3,(H,31,37)(H,32,38)(H,33,36)(H,34,39)(H,40,41)/t18-,22+,23+,24-/m1/s1

> <INCHI_KEY>
ZHUJMSMQIPIPTF-IBURTVSXSA-N

> <FORMULA>
C29H39N5O7

> <MOLECULAR_WEIGHT>
569.659

> <EXACT_MASS>
569.284948616

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
59.13452043447603

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]propanamido]acetamido}-3-phenylpropanamido]-4-methylpentanoic acid

> <ALOGPS_LOGP>
-0.86

> <JCHEM_LOGP>
-1.2950686736416348

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.50971738759771

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7021072152142693

> <JCHEM_PKA_STRONGEST_BASIC>
7.72703739431544

> <JCHEM_POLAR_SURFACE_AREA>
199.95

> <JCHEM_REFRACTIVITY>
150.08549999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.63e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dadle

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08856

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
DADLE

> <SYNONYMS>
[D-Ala2, D-Leu5]-Enkephalin; H-Tyr-D-Ala-Gly-Phe-D-Leu; L-Tyrosyl-D-alanylglycyl-L-phenylalanyl-D-leucine

$$$$