Mrv2304 09122322302D          

 30 32  0  0  0  0            999 V2000
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    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB18151

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(CO)(CO)CCC1=CC=C(SC2=CC=CC(OCC3=CC=CC=C3)=C2)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C24H26ClNO3S/c25-23-14-22(10-9-19(23)11-12-24(26,16-27)17-28)30-21-8-4-7-20(13-21)29-15-18-5-2-1-3-6-18/h1-10,13-14,27-28H,11-12,15-17,26H2

> <INCHI_KEY>
IINUNQPYJGJCJI-UHFFFAOYSA-N

> <FORMULA>
C24H26ClNO3S

> <MOLECULAR_WEIGHT>
443.99

> <EXACT_MASS>
443.1321926

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0007415634532126

> <JCHEM_AVERAGE_POLARIZABILITY>
47.46078006392622

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-amino-2-[2-(4-{[3-(benzyloxy)phenyl]sulfanyl}-2-chlorophenyl)ethyl]propane-1,3-diol

> <JCHEM_LOGP>
4.795171873333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.10976522148538

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.411362483210638

> <JCHEM_PKA_STRONGEST_BASIC>
9.376691103395963

> <JCHEM_POLAR_SURFACE_AREA>
75.71000000000001

> <JCHEM_REFRACTIVITY>
124.59650000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
krp-203 free base

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB18151

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Mocravimod

> <SYNONYMS>
1,3-propanediol, 2-amino-2-(2-(2-chloro-4-((3-(phenylmethoxy)phenyl)thio)phenyl)ethyl)-; 2-amino-2-(2-(2-chloro-4-(3-benzyloxyphenylthio)phenyl)ethyl)-1,3-propanediol; Krp-203 free base

> <SALTS>
Mocravimod hydrochloride

$$$$