Mrv1718011201717552D          

 44 46  0  0  0  0            999 V2000
   -2.5353    2.2702    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5353    1.4452    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1064    1.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1064    2.2702    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8209    2.6827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2498    0.2078    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5353   -0.2871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1064   -0.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3918    0.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3918    1.0328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5353   -1.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8208   -1.4421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1064   -1.0296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8097    0.2014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8097    1.0390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3770    2.6827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3373    2.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0518    2.6827    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7661    2.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4808    2.6827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2074    2.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9219    2.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9221    3.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1954    3.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4808    3.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0518    3.5077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3373    1.5691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4083    3.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2333    3.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9542   -0.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6539    0.2048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9543   -1.0295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2498   -1.4421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6538    3.9228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8208   -2.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5452   -2.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2546   -2.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9691   -2.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9691   -3.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2597   -3.9228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5452   -3.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6622    1.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0747    1.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2498    1.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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
  2 44  1  0  0  0  0
 44  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  3 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
  8 14  2  0  0  0  0
  3 15  2  0  0  0  0
  4 16  1  1  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  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 18 26  1  1  0  0  0
 17 27  2  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6 30  1  1  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 11 33  2  0  0  0  0
 23 34  1  0  0  0  0
 12 35  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 36 41  1  0  0  0  0
 43 44  1  0  0  0  0
 44 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08861

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)CC2=CC=C(O)C=C2)C(=O)NCC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@H]1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H39N5O7S2/c1-29(2)23(34-25(38)20(31)14-18-10-12-19(36)13-11-18)27(40)32-16-22(37)33-21(15-17-8-6-5-7-9-17)26(39)35-24(28(41)42)30(3,4)44-43-29/h5-13,20-21,23-24,36H,14-16,31H2,1-4H3,(H,32,40)(H,33,37)(H,34,38)(H,35,39)(H,41,42)/t20-,21-,23-,24-/m0/s1

> <INCHI_KEY>
MCMMCRYPQBNCPH-WMIMKTLMSA-N

> <FORMULA>
C30H39N5O7S2

> <MOLECULAR_WEIGHT>
645.79

> <EXACT_MASS>
645.229090964

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
65.63689904572192

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S,7S,13S)-13-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]-7-benzyl-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid

> <ALOGPS_LOGP>
0.59

> <JCHEM_LOGP>
-1.0190731151831478

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.491696214551192

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.385301802542697

> <JCHEM_PKA_STRONGEST_BASIC>
7.726557988190343

> <JCHEM_POLAR_SURFACE_AREA>
199.94999999999996

> <JCHEM_REFRACTIVITY>
168.07109999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.32e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S,7S,13S)-13-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]-7-benzyl-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08861

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
DPDPE

> <SYNONYMS>
(D-Pen2,D-Pen5)-Enkephalin; [D-Pen2-D-Pen5]-enkephaline; 2,5-Pen-enkephalin; cyclo-[D-Pen2,5]-enkephalin; D-penicillamine-(2,5)-enkephalin; L-tyrosyl-3-mercapto-D-valylglycyl-L-phenylalanyl-3-mercapto-D-valine, cyclic (2-5)-disulfide

$$$$