Mrv0541 05041402282D          

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    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4801   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3551    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0051    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB04673

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(CC(C)C)CN(CCN1C(=O)C1=NC=C(C=N1)C1=CC=NC=C1)S(=O)(=O)C1=CC2=CC(Cl)=CC=C2N1

> <INCHI_IDENTIFIER>
InChI=1S/C26H27ClN6O3S/c1-17(2)11-22-16-32(37(35,36)24-13-19-12-21(27)3-4-23(19)31-24)9-10-33(22)26(34)25-29-14-20(15-30-25)18-5-7-28-8-6-18/h3-8,12-15,17,22,31H,9-11,16H2,1-2H3/t22-/m1/s1

> <INCHI_KEY>
JUUFKVAFKAKWRV-JOCHJYFZSA-N

> <FORMULA>
C26H27ClN6O3S

> <MOLECULAR_WEIGHT>
539.049

> <EXACT_MASS>
538.155387157

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00015649468745756814

> <JCHEM_AVERAGE_POLARIZABILITY>
57.00605447427769

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-chloro-2-{[(3R)-3-(2-methylpropyl)-4-[5-(pyridin-4-yl)pyrimidine-2-carbonyl]piperazin-1-yl]sulfonyl}-1H-indole

> <ALOGPS_LOGP>
2.97

> <JCHEM_LOGP>
3.4661319636666668

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.630385173931959

> <JCHEM_PKA_STRONGEST_BASIC>
4.339444415526998

> <JCHEM_POLAR_SURFACE_AREA>
112.15

> <JCHEM_REFRACTIVITY>
141.5426

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04673

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-[(5-CHLOROINDOL-2-YL)SULFONYL]-2-(2-METHYLPROPYL)-1-[[5-(PYRIDIN-4-YL)PYRIMIDIN-2-YL]CARBONYL]PIPERAZINE

$$$$