9936489
  -OEChem-12152013123D

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    3.1498   -0.6916    0.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6272   -1.3426    1.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1707   -2.0651   -0.7859 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1911    2.4066    1.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2351   -1.7225    0.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5025   -2.3299    0.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8812   -1.2010    2.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB16118

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/CITWCLNVRIKQAF-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
NC1=NC(SCC2=CSC(=N2)C2=CC=C(Cl)C=C2)=C(C#N)C(C2=CC=C(OCCO)C=C2)=C1C#N

> <INCHI_IDENTIFIER>
InChI=1S/C25H18ClN5O2S2/c26-17-5-1-16(2-6-17)24-30-18(13-34-24)14-35-25-21(12-28)22(20(11-27)23(29)31-25)15-3-7-19(8-4-15)33-10-9-32/h1-8,13,32H,9-10,14H2,(H2,29,31)

> <INCHI_KEY>
CITWCLNVRIKQAF-UHFFFAOYSA-N

> <FORMULA>
C25H18ClN5O2S2

> <MOLECULAR_WEIGHT>
520.02

> <EXACT_MASS>
519.0590449

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0170901296114852e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
52.627708796538386

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-6-({[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl}sulfanyl)-4-[4-(2-hydroxyethoxy)phenyl]pyridine-3,5-dicarbonitrile

> <ALOGPS_LOGP>
4.08

> <JCHEM_LOGP>
5.037642915

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.57178499580582

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.102025751083298

> <JCHEM_PKA_STRONGEST_BASIC>
2.0077469164904564

> <JCHEM_POLAR_SURFACE_AREA>
128.84

> <JCHEM_REFRACTIVITY>
150.67509999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.82e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-4-[(1E)-3-[4-(nitrooxy)butoxy]-3-oxoprop-1-en-1-yl]phenyl (4R)-4-[(1R,3aS,3bR,4S,5aS,7R,9aS,9bS,11aR)-4,7-dihydroxy-9a,11a-dimethyl-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoate

> <JCHEM_VEBER_RULE>
0

$$$$