Mrv0541 02241220472D          

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   -1.2763   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM006492

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC=C(C=C1)C(=O)NNC(=O)CSC1=NN=C(N1C)C1=CN=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H18N6O3S/c1-24-16(13-4-3-9-19-10-13)21-23-18(24)28-11-15(25)20-22-17(26)12-5-7-14(27-2)8-6-12/h3-10H,11H2,1-2H3,(H,20,25)(H,22,26)

> <INCHI_KEY>
VZAIFVKTKJTLKF-UHFFFAOYSA-N

> <FORMULA>
C18H18N6O3S

> <MOLECULAR_WEIGHT>
398.439

> <EXACT_MASS>
398.116109162

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
40.02785612737408

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methoxy-N'-(2-{[4-methyl-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)benzohydrazide

> <ALOGPS_LOGP>
0.97

> <JCHEM_LOGP>
0.7043257696666668

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.948108367137657

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.77811369623981

> <JCHEM_PKA_STRONGEST_BASIC>
3.960934709395466

> <JCHEM_POLAR_SURFACE_AREA>
111.03

> <JCHEM_REFRACTIVITY>
117.3566

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methoxy-N'-(2-{[4-methyl-5-(pyridin-3-yl)-1,2,4-triazol-3-yl]sulfanyl}acetyl)benzohydrazide

> <JCHEM_VEBER_RULE>
0

> <NAME>
METHYL ACRYLATE-DIVINYLBENZENE, COMPLETELY HYDROLYZED, COPOLYMER

> <CAS>
977083-07-0

$$$$