Mrv0541 02251204042D          

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   -1.4241   -0.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0372   -0.4178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6394   -0.7149    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3845    0.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4405    0.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6954   -0.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0280   -1.1998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0280   -2.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7425   -3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 21 29  1  1  0  0  0
M  END
> <DATABASE_ID>
DB09421

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](CC1=CN=CN1)(NC(=O)[C@]1([H])CCC(=O)N1)C(=O)N1CCC[C@@]1([H])C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H22N6O4/c17-14(24)12-2-1-5-22(12)16(26)11(6-9-7-18-8-19-9)21-15(25)10-3-4-13(23)20-10/h7-8,10-12H,1-6H2,(H2,17,24)(H,18,19)(H,20,23)(H,21,25)/t10-,11-,12-/m0/s1

> <INCHI_KEY>
XNSAINXGIQZQOO-SRVKXCTJSA-N

> <FORMULA>
C16H22N6O4

> <MOLECULAR_WEIGHT>
362.3837

> <EXACT_MASS>
362.170253222

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.3561433311146137

> <JCHEM_AVERAGE_POLARIZABILITY>
35.02620087474177

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-[(2S)-3-(1H-imidazol-5-yl)-2-{[(2S)-5-oxopyrrolidin-2-yl]formamido}propanoyl]pyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
-2.32

> <JCHEM_LOGP>
-3.267828730666666

> <ALOGPS_LOGS>
-1.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.051978143710267

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.150831824622287

> <JCHEM_PKA_STRONGEST_BASIC>
6.742986389623414

> <JCHEM_POLAR_SURFACE_AREA>
150.28

> <JCHEM_REFRACTIVITY>
89.75559999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09421

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Protirelin

> <SYNONYMS>
5-oxo-L-prolyl-L-histidyl-L-prolinamide; L-pyroglutamyl-L-histidyl-L-prolineamide; Protirelin; Protirelina; Thyroliberin; Thyrotropic releasing hormone; Thyrotropic-releasing factor; Thyrotropin releasing hormone; Thyrotropin-releasing factor; TRH; TSH-releasing factor; TSH-releasing hormone

> <PRODUCTS>
Relefact Trh Inj 0.2mg/ml; Relefact Trh Injection 200mcg/ml; Thyrotropin Releasing Hormone TRH

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