Mrv0541 02231218122D          

 24 25  0  0  1  0            999 V2000
    6.2814   -0.9563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5378   -0.1721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2178   -1.9106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3702    3.1348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6649    1.7366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1795    0.2718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596   -2.7945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7557    2.7945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159   -0.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9232   -0.5123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8596   -1.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2431    1.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0504    1.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3411   -2.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9868    0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3066    2.1805    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3645   -1.3056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4742   -1.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.9556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1139    2.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 17  2  0  0  0  0
  3 20  2  0  0  0  0
  4 24  1  0  0  0  0
  5 24  2  0  0  0  0
 10  6  1  6  0  0  0
  6 17  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  1  0  0  0  0
 18  8  1  1  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  1  0  0  0  0
 12 19  2  0  0  0  0
 13 21  2  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 24  1  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_ID>
DB05475

> <DATABASE_NAME>
drugbank

> <SMILES>
N[C@H](CCC(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H19N3O5/c17-11(15(21)22)5-6-14(20)19-13(16(23)24)7-9-8-18-12-4-2-1-3-10(9)12/h1-4,8,11,13,18H,5-7,17H2,(H,19,20)(H,21,22)(H,23,24)/t11-,13+/m1/s1

> <INCHI_KEY>
CATMPQFFVNKDEY-YPMHNXCESA-N

> <FORMULA>
C16H19N3O5

> <MOLECULAR_WEIGHT>
333.3392

> <EXACT_MASS>
333.132470733

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0042619419215222

> <JCHEM_AVERAGE_POLARIZABILITY>
33.35597039332252

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-4-{[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl}butanoic acid

> <ALOGPS_LOGP>
-1.39

> <JCHEM_LOGP>
-2.0427799558710786

> <ALOGPS_LOGS>
-2.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.03776060707125

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.975530640463658

> <JCHEM_PKA_STRONGEST_BASIC>
9.312076211083765

> <JCHEM_POLAR_SURFACE_AREA>
145.51

> <JCHEM_REFRACTIVITY>
84.29060000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05475

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Golotimod

> <SYNONYMS>
Golotimod

$$$$