Mrv0541 02231215452D          

 35 37  0  0  1  0            999 V2000
   10.4809    2.6407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9408    2.0171    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1307    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8606    2.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0505    3.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5104    2.4848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7805    3.8880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9703    4.0439    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7003    4.8234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    4.9793    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6201    5.7589    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8100    5.9148    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2699    5.2912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5399    6.6944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7298    6.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4597    7.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9998    8.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100    8.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0800    7.3180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    7.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2404    7.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5104    6.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9703    6.2266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1602    6.3825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6201    3.5762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7003    2.6407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1602    2.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2404    1.0816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    0.6139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2109    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0210    1.0816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6708    0.6139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 11 25  1  0  0  0  0
 20 25  1  0  0  0  0
  8 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
  2 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01834

> <DATABASE_NAME>
drugbank

> <SMILES>
N[C@@H](CCC(=O)N[C@H](CS[C@H]1[C@H](O)C2=CC=CC=C2C2=CC=CC=C12)C(=O)NCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H27N3O7S/c25-17(24(33)34)9-10-19(28)27-18(23(32)26-11-20(29)30)12-35-22-16-8-4-2-6-14(16)13-5-1-3-7-15(13)21(22)31/h1-8,17-18,21-22,31H,9-12,25H2,(H,26,32)(H,27,28)(H,29,30)(H,33,34)/t17-,18+,21+,22+/m0/s1

> <INCHI_KEY>
InChIKey=JNNIZILNBMPOAC-XHIHJMKYSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
49.61221316048404

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
501.156970923

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H27N3O7S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-{[(1S)-1-[(carboxymethyl)carbamoyl]-2-{[(9R,10R)-10-hydroxy-9,10-dihydrophenanthren-9-yl]sulfanyl}ethyl]carbamoyl}butanoic acid

> <ALOGPS_LOGP>
-1.31

> <JCHEM_LOGP>
-2.2499523725145023

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MASS>
501.552

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.588414517430117

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8015238215708615

> <JCHEM_PKA_STRONGEST_BASIC>
9.31164501521266

> <JCHEM_POLAR_SURFACE_AREA>
179.05

> <JCHEM_REFRACTIVITY>
127.87739999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-{[(1S)-1-(carboxymethylcarbamoyl)-2-{[(9R,10R)-10-hydroxy-9,10-dihydrophenanthren-9-yl]sulfanyl}ethyl]carbamoyl}butanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01834

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(9r,10r)-9-(S-Glutathionyl)-10-Hydroxy-9,10-Dihydrophenanthrene

$$$$