Mrv0541 02231220282D          

 24 24  0  0  1  0            999 V2000
   17.0109   -7.7276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1545   -5.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8688   -6.9026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0109  -12.6778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4398   -7.7276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4398   -9.3777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0109   -4.4276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5819   -4.4276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2965   -3.1901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4398   -6.9026    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.7254   -6.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7254   -8.9652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.7254   -5.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0109   -9.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7254   -8.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0109   -5.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0109  -10.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1545   -6.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7254  -10.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2965  -10.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7254  -11.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2965  -11.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0109  -11.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2965   -4.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 18  1  0  0  0  0
  3 18  2  0  0  0  0
  4 23  1  0  0  0  0
 10  5  1  1  0  0  0
  5 15  1  0  0  0  0
 12  6  1  1  0  0  0
  7 16  1  0  0  0  0
  7 24  1  0  0  0  0
  8 24  1  0  0  0  0
  9 24  2  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0005768

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H23N5O4/c16-11(8-9-3-5-10(21)6-4-9)13(22)20-12(14(23)24)2-1-7-19-15(17)18/h3-6,11-12,21H,1-2,7-8,16H2,(H,20,22)(H,23,24)(H4,17,18,19)/t11-,12-/m0/s1

> <INCHI_KEY>
JXNRXNCCROJZFB-RYUDHWBXSA-N

> <FORMULA>
C15H23N5O4

> <MOLECULAR_WEIGHT>
337.3742

> <EXACT_MASS>
337.175004249

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
35.31199891047215

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]-5-carbamimidamidopentanoic acid

> <ALOGPS_LOGP>
-3.08

> <JCHEM_LOGP>
-2.4775443009931264

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.51417135044748

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5237993001988603

> <JCHEM_PKA_STRONGEST_BASIC>
12.096821585387461

> <JCHEM_POLAR_SURFACE_AREA>
174.54999999999998

> <JCHEM_REFRACTIVITY>
97.82040000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.57e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tyr-arg

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0005768

> <GENERIC_NAME>
Kyotorphin

> <SYNONYMS>
Kiotorphin; L-tyrosyl-l-arginine; TYR-arg

$$$$