Mrv0541 02231220292D          

 42 45  0  0  1  0            999 V2000
   15.5722   -9.5978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4546  -10.7155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2690   -7.2191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6014   -4.7560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4546  -15.6654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8837  -10.7155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5283   -8.5360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8837  -12.3655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8713   -6.9220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6452   -5.8179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9698   -9.8950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.7769   -9.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1895  -10.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6372  -11.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3568   -9.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1692  -11.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1692  -11.9529    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.3129   -8.2811    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.4546  -12.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9259   -8.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4844   -7.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4546  -13.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7106   -8.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0428   -6.1151    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.8275   -5.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1692  -13.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7401  -13.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3237   -9.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8820   -7.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4298   -5.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9990   -5.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1692  -14.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7401  -14.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1083   -8.8752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6667   -7.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4546  -14.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2798   -8.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7836   -4.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3859   -4.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9552   -3.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5573   -3.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3421   -3.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 16  2  0  0  0  0
  3 21  2  0  0  0  0
  4 30  2  0  0  0  0
  5 36  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 16  1  0  0  0  0
  7 15  1  0  0  0  0
 18  7  1  6  0  0  0
 17  8  1  1  0  0  0
  9 21  1  0  0  0  0
 24  9  1  6  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 22 26  2  0  0  0  0
 22 27  1  0  0  0  0
 23 28  2  0  0  0  0
 23 29  1  0  0  0  0
 24 25  1  0  0  0  0
 24 30  1  0  0  0  0
 25 31  1  0  0  0  0
 26 32  1  0  0  0  0
 27 33  2  0  0  0  0
 28 34  1  0  0  0  0
 29 35  2  0  0  0  0
 31 38  2  0  0  0  0
 31 39  1  0  0  0  0
 32 36  2  0  0  0  0
 33 36  1  0  0  0  0
 34 37  2  0  0  0  0
 35 37  1  0  0  0  0
 38 40  1  0  0  0  0
 39 41  2  0  0  0  0
 40 42  2  0  0  0  0
 41 42  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0005774

> <DATABASE_NAME>
bmdb

> <SMILES>
N[C@@H](CC1=CC=C(O)C=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H37N5O5/c33-25(18-23-13-15-24(38)16-14-23)32(42)37-17-7-12-28(37)31(41)36-27(20-22-10-5-2-6-11-22)30(40)35-26(29(34)39)19-21-8-3-1-4-9-21/h1-6,8-11,13-16,25-28,38H,7,12,17-20,33H2,(H2,34,39)(H,35,40)(H,36,41)/t25-,26-,27-,28-/m0/s1

> <INCHI_KEY>
XIJHWXXXIMEHKW-LJWNLINESA-N

> <FORMULA>
C32H37N5O5

> <MOLECULAR_WEIGHT>
571.6667

> <EXACT_MASS>
571.279469319

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
61.2532088773601

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]formamido}-N-[(1S)-1-carbamoyl-2-phenylethyl]-3-phenylpropanamide

> <ALOGPS_LOGP>
1.93

> <JCHEM_LOGP>
1.8031960751994267

> <ALOGPS_LOGS>
-4.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.238963101178154

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.51030735910985

> <JCHEM_PKA_STRONGEST_BASIC>
7.719930422211127

> <JCHEM_POLAR_SURFACE_AREA>
167.85000000000002

> <JCHEM_REFRACTIVITY>
157.73869999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.08e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]formamido}-N-[(1S)-1-carbamoyl-2-phenylethyl]-3-phenylpropanamide

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0005774

> <GENERIC_NAME>
Endomorphin-2

> <SYNONYMS>
Endomorphin 2; H-Tyr-Pro-Phe-Phe-NH2

$$$$