Mrv0541 02231217442D          

 31 31  0  0  1  0            999 V2000
   14.1612   -8.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5033   -9.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7433   -8.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0853   -9.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3253   -9.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6674   -9.6253    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6833  -10.4501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9037  -10.7202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6640  -11.5096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4060  -10.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8780   -9.3856    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6079   -8.6060    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7978   -8.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5277   -7.6705    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7176   -7.5146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4476   -6.7351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9877   -6.1114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6374   -6.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3674   -5.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5572   -5.6437    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0172   -6.2673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2872   -4.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4771   -4.7082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8273   -4.2405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0678   -7.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8780   -7.2028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7978   -6.2673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3379   -5.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0678   -4.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2577   -4.7082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6079   -4.2405    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
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 14 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04521

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCC[C@H]1O[C@@H](O)C[C@@H]1SC[C@@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H33N3O8S/c1-2-3-4-5-13-14(8-17(26)30-13)31-10-12(18(27)21-9-16(24)25)22-15(23)7-6-11(20)19(28)29/h11-14,17,26H,2-10,20H2,1H3,(H,21,27)(H,22,23)(H,24,25)(H,28,29)/t11-,12+,13+,14-,17+/m0/s1

> <INCHI_KEY>
InChIKey=ICRIFHIWWXQBPY-GMIGGYDBSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
48.76732844601657

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
463.198835737

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H33N3O8S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-{[(1S)-1-[(carboxymethyl)carbamoyl]-2-{[(2R,3S,5R)-5-hydroxy-2-pentyloxolan-3-yl]sulfanyl}ethyl]carbamoyl}butanoic acid

> <ALOGPS_LOGP>
-2.81

> <JCHEM_LOGP>
-2.7827711493598217

> <ALOGPS_LOGS>
-2.89

> <JCHEM_MASS>
463.546

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.585977223203447

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8051392619315978

> <JCHEM_PKA_STRONGEST_BASIC>
9.311207971103679

> <JCHEM_POLAR_SURFACE_AREA>
188.27999999999997

> <JCHEM_REFRACTIVITY>
110.91349999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.94e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-{[(1S)-1-(carboxymethylcarbamoyl)-2-{[(2R,3S,5R)-5-hydroxy-2-pentyloxolan-3-yl]sulfanyl}ethyl]carbamoyl}butanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04521

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
GSHNA

$$$$