Mrv1909 01172018502D          

 24 25  0  0  0  0            999 V2000
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   -0.5807    0.5437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4811    1.4999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7782    0.1021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0708    2.1130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2882    1.6715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5431    2.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3501    2.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6050    3.4123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9021    2.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5390   -2.9731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8200   -2.0800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7526   -2.7180    0.0000 C   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  1  1  0  0  0  0
  3  5  1  1  0  0  0
  6  3  1  0  0  0  0
  7  6  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB05779

> <DATABASE_NAME>
drugbank

> <SMILES>
N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H19N3O5/c17-11(5-6-14(20)21)15(22)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,19,22)(H,20,21)(H,23,24)/t11-,13-/m0/s1

> <INCHI_KEY>
LLEUXCDZPQOJMY-AAEUAGOBSA-N

> <FORMULA>
C16H19N3O5

> <MOLECULAR_WEIGHT>
333.344

> <EXACT_MASS>
333.132470724

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0317810431559322

> <JCHEM_AVERAGE_POLARIZABILITY>
33.17545118223989

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.49

> <JCHEM_LOGP>
-2.242004030774041

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.181248937274901

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4432174759675123

> <JCHEM_PKA_STRONGEST_BASIC>
8.449804385823395

> <JCHEM_POLAR_SURFACE_AREA>
145.51

> <JCHEM_REFRACTIVITY>
84.29060000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.69e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
motesanib

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05779

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Oglufanide

> <SYNONYMS>
alpha-Glutamyltryptophan; Glutamyltryptophan; L-Glu-L-Trp; L-glutamyl-L-tryptophan; L-α-Glu-L-Trp; Oglufanide; α-Glu-Trp

> <SALTS>
Oglufanide disodium

$$$$