Mrv1652306031608442D          

 31 32  0  0  1  0            999 V2000
   12.8605   10.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   10.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    9.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   10.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    9.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    9.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0977    5.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    9.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0177    4.6715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    9.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    5.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    9.6536    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447    7.1786    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8592    9.2411    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2881    9.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    8.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   10.4786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8427    4.6715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7628    5.4562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    8.0036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    9.6536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   10.4786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    8.4161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    8.0036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    7.1786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    5.9411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    8.8286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    6.3536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    8.8286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
 11  4  2  0  0  0  0
 11  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 12  8  2  0  0  0  0
 13  6  1  0  0  0  0
 14  7  1  0  0  0  0
 15  9  1  0  0  0  0
 16 13  1  0  0  0  0
 17 15  1  0  0  0  0
 18 14  1  0  0  0  0
 13 19  1  6  0  0  0
 20  8  1  0  0  0  0
 20 10  2  0  0  0  0
 21 10  1  0  0  0  0
 21 12  1  0  0  0  0
 14 22  1  1  0  0  0
 22 17  2  0  0  0  0
 15 23  1  1  0  0  0
 23 16  2  0  0  0  0
 24  9  1  0  0  0  0
 16 25  1  4  0  0  0
 17 26  1  4  0  0  0
 27 18  2  0  0  0  0
 28 18  1  0  0  0  0
 13 29  1  6  0  0  0
 14 30  1  1  0  0  0
 15 31  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM044988

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@](N)(CC1=CC=CC=C1)C(O)=N[C@@]([H])(CO)C(O)=N[C@@]([H])(CC1=CN=CN1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H23N5O5/c19-13(6-11-4-2-1-3-5-11)16(25)23-15(9-24)17(26)22-14(18(27)28)7-12-8-20-10-21-12/h1-5,8,10,13-15,24H,6-7,9,19H2,(H,20,21)(H,22,26)(H,23,25)(H,27,28)/t13-,14-,15-/m0/s1

> <INCHI_KEY>
ILGCZYGFYQLSDZ-KKUMJFAQSA-N

> <FORMULA>
C18H23N5O5

> <MOLECULAR_WEIGHT>
389.412

> <EXACT_MASS>
389.169918861

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
39.127788847835184

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{[(2S)-2-{[(2S)-2-amino-1-hydroxy-3-phenylpropylidene]amino}-1,3-dihydroxypropylidene]amino}-3-(1H-imidazol-5-yl)propanoic acid

> <ALOGPS_LOGP>
-1.97

> <JCHEM_LOGP>
-3.835274117078352

> <ALOGPS_LOGS>
-3.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
3.4808876679512104

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.869797838546146

> <JCHEM_PKA_STRONGEST_BASIC>
9.535147574445178

> <JCHEM_POLAR_SURFACE_AREA>
177.41

> <JCHEM_REFRACTIVITY>
99.8599

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(2S)-2-{[(2S)-2-amino-1-hydroxy-3-phenylpropylidene]amino}-1,3-dihydroxypropylidene]amino}-3-(3H-imidazol-4-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
FSH

$$$$