Mrv1652304062013232D          

 20 19  0  0  0  0            999 V2000
 2501.7839 2500.0010    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2501.0699 2499.5877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2500.3559 2500.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.6419 2499.5877    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2498.9279 2500.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.2139 2499.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.4999 2500.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.7859 2499.5877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2496.0719 2500.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.0719 2500.8255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2495.3579 2499.5877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2499.6419 2498.7633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2500.3559 2500.8255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.4979 2499.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.2119 2500.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.9280 2499.5877    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
 2504.6420 2500.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.7839 2500.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.4979 2501.2366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.0699 2501.2366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 14  1  0  0  0  0
  1 18  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0063779

> <DATABASE_NAME>
bmdb

> <SMILES>
CSCC[C@H](NC(=O)[C@@H](N)CCCNC(N)=N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H23N5O3S/c1-20-6-4-8(10(18)19)16-9(17)7(12)3-2-5-15-11(13)14/h7-8H,2-6,12H2,1H3,(H,16,17)(H,18,19)(H4,13,14,15)/t7-,8-/m0/s1

> <INCHI_KEY>
ROWCTNFEMKOIFQ-YUMQZZPRSA-N

> <FORMULA>
C11H23N5O3S

> <MOLECULAR_WEIGHT>
305.4

> <EXACT_MASS>
305.152160795

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
32.544690156014056

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-4-(methylsulfanyl)butanoic acid

> <ALOGPS_LOGP>
-3.22

> <JCHEM_LOGP>
-3.027920378368145

> <ALOGPS_LOGS>
-2.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.747824775004688

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7068779816280033

> <JCHEM_PKA_STRONGEST_BASIC>
12.039349567252453

> <JCHEM_POLAR_SURFACE_AREA>
154.31999999999996

> <JCHEM_REFRACTIVITY>
88.30919999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.63e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-4-(methylsulfanyl)butanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0063779

> <GENERIC_NAME>
Arginylmethionine

$$$$