AAX
  Mrv0541 02241213212D          

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   -2.6001   -4.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4251   -4.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0126    0.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0685    0.0058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6191    3.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2835    2.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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M  END
> <DATABASE_ID>
DB07333

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=C(C=C1NC1=NC=C(O1)C1=CC(=CC=C1)C1=CN=CC=C1)S(=O)(=O)NCC1CC1

> <INCHI_IDENTIFIER>
InChI=1S/C25H24N4O4S/c1-32-23-10-9-21(34(30,31)28-14-17-7-8-17)13-22(23)29-25-27-16-24(33-25)19-5-2-4-18(12-19)20-6-3-11-26-15-20/h2-6,9-13,15-17,28H,7-8,14H2,1H3,(H,27,29)

> <INCHI_KEY>
KRGKAARWVPUWSY-UHFFFAOYSA-N

> <FORMULA>
C25H24N4O4S

> <MOLECULAR_WEIGHT>
476.547

> <EXACT_MASS>
476.151825966

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.004851651774989572

> <JCHEM_AVERAGE_POLARIZABILITY>
49.70591340511125

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(cyclopropylmethyl)-4-methoxy-3-({5-[3-(pyridin-3-yl)phenyl]-1,3-oxazol-2-yl}amino)benzene-1-sulfonamide

> <ALOGPS_LOGP>
4.11

> <JCHEM_LOGP>
3.488705244666668

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.409525269993344

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.447792382264383

> <JCHEM_PKA_STRONGEST_BASIC>
4.718953439603577

> <JCHEM_POLAR_SURFACE_AREA>
106.35000000000001

> <JCHEM_REFRACTIVITY>
128.1797

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07333

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(CYCLOPROPYLMETHYL)-4-(METHYLOXY)-3-({5-[3-(3-PYRIDINYL)PHENYL]-1,3-OXAZOL-2-YL}AMINO)BENZENESULFONAMIDE

$$$$