Mrv0541 02231220292D          

 45 49  0  0  1  0            999 V2000
   16.2637   -9.2984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6047   -8.3882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6602  -11.9247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6330  -12.0285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3758   -3.3848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8434   -7.6759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6219   -9.7423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7821   -6.9578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7238  -10.9705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3019  -12.8086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3384  -10.6302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3271   -8.3441    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1122   -8.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1137   -7.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3294   -7.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0709   -9.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0184   -7.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6071   -6.9593    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.3656  -10.5265    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.5584  -10.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0209   -6.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9166  -11.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3019  -11.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6096   -5.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5214  -11.7323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2747  -11.5845    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.7834  -12.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5214  -12.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0185  -12.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0232   -4.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7847   -5.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8069  -11.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8069  -12.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0821  -11.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5694  -12.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0924  -11.7323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6121   -4.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3733   -4.8138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0924  -12.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7871   -4.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3766  -12.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3132  -13.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9278  -13.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8642  -14.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6714  -14.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 17  2  0  0  0  0
  3 22  2  0  0  0  0
  4 34  2  0  0  0  0
  5 40  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  7 16  1  0  0  0  0
 19  7  1  6  0  0  0
 18  8  1  1  0  0  0
  9 22  1  0  0  0  0
 26  9  1  6  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 27  2  0  0  0  0
 24 30  2  0  0  0  0
 24 31  1  0  0  0  0
 25 28  1  0  0  0  0
 25 32  2  0  0  0  0
 26 29  1  0  0  0  0
 26 34  1  0  0  0  0
 28 33  2  0  0  0  0
 29 35  1  0  0  0  0
 30 37  1  0  0  0  0
 31 38  2  0  0  0  0
 32 36  1  0  0  0  0
 33 39  1  0  0  0  0
 35 41  2  0  0  0  0
 35 42  1  0  0  0  0
 36 39  2  0  0  0  0
 37 40  2  0  0  0  0
 38 40  1  0  0  0  0
 41 43  1  0  0  0  0
 42 44  2  0  0  0  0
 43 45  2  0  0  0  0
 44 45  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0005773

> <DATABASE_NAME>
bmdb

> <SMILES>
N[C@@H](CC1=CC=C(O)C=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H38N6O5/c35-26(17-22-12-14-24(41)15-13-22)34(45)40-16-6-11-30(40)33(44)39-29(19-23-20-37-27-10-5-4-9-25(23)27)32(43)38-28(31(36)42)18-21-7-2-1-3-8-21/h1-5,7-10,12-15,20,26,28-30,37,41H,6,11,16-19,35H2,(H2,36,42)(H,38,43)(H,39,44)/t26-,28-,29-,30-/m0/s1

> <INCHI_KEY>
ZEXLJFNSKAHNFH-SYKYGTKKSA-N

> <FORMULA>
C34H38N6O5

> <MOLECULAR_WEIGHT>
610.7027

> <EXACT_MASS>
610.290368356

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
65.33747378233285

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <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-(1H-indol-3-yl)propanamide

> <ALOGPS_LOGP>
2.15

> <JCHEM_LOGP>
1.90198075011755

> <ALOGPS_LOGS>
-5.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.275525219676346

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.51039149969715

> <JCHEM_PKA_STRONGEST_BASIC>
7.719932883607533

> <JCHEM_POLAR_SURFACE_AREA>
183.64000000000001

> <JCHEM_REFRACTIVITY>
168.8251999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.40e-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-(1H-indol-3-yl)propanamide

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0005773

> <GENERIC_NAME>
Endomorphin-1

> <SYNONYMS>
Endomorphin 1; H-Tyr-Pro-Trp-Phe-NH2

$$$$