Mrv1652303102016482D          

 29 29  0  0  1  0            999 V2000
   14.1116  -13.5324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6297  -14.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3326  -14.9442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5176  -15.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8507  -15.5863    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5536  -16.3560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7385  -16.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2205  -15.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4415  -17.2532    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6264  -17.3808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9596  -17.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7746  -17.7677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0717  -16.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8867  -16.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4048  -17.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2199  -17.3849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1078  -18.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2927  -18.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6658  -15.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1838  -16.1008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9628  -14.6890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7779  -14.5614    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.2959  -15.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1110  -15.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6291  -15.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4081  -14.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0749  -13.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8900  -13.6641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5569  -13.1496    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
  3  4  1  0  0  0  0
  5  3  1  1  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0096000

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H33N3O5/c1-5-13(4)18(20(27)23-17(21(28)29)10-12(2)3)24-19(26)16(22)11-14-6-8-15(25)9-7-14/h6-9,12-13,16-18,25H,5,10-11,22H2,1-4H3,(H,23,27)(H,24,26)(H,28,29)/t13?,16-,17-,18+/m1/s1

> <INCHI_KEY>
HVPPEXXUDXAPOM-WOFBESPQSA-N

> <FORMULA>
C21H33N3O5

> <MOLECULAR_WEIGHT>
407.5038

> <EXACT_MASS>
407.242021181

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
44.12134829390311

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-[(2S)-2-[(2R)-2-amino-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido]-4-methylpentanoic acid

> <ALOGPS_LOGP>
-0.31

> <JCHEM_LOGP>
0.025354498721439786

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.510974572269077

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8875299564633004

> <JCHEM_PKA_STRONGEST_BASIC>
7.727099491215695

> <JCHEM_POLAR_SURFACE_AREA>
141.75000000000003

> <JCHEM_REFRACTIVITY>
108.96219999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(2S)-2-[(2R)-2-amino-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido]-4-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096000

> <GENERIC_NAME>
Neurotensin 11-13

$$$$