118432652
  -OEChem-09142212393D

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M  END
> <DATABASE_ID>
DB16939

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O=C(NC1CCOCC1)C1=CSC(=C1)[C@@H]1C[C@H]1NCC1CC1

> <INCHI_IDENTIFIER>
InChI=1S/C17H24N2O2S/c20-17(19-13-3-5-21-6-4-13)12-7-16(22-10-12)14-8-15(14)18-9-11-1-2-11/h7,10-11,13-15,18H,1-6,8-9H2,(H,19,20)/t14-,15-/m1/s1

> <INCHI_KEY>
QZNGFWQWWSECMG-HUUCEWRRSA-N

> <FORMULA>
C17H24N2O2S

> <MOLECULAR_WEIGHT>
320.45

> <EXACT_MASS>
320.155849195

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9978254643390271

> <JCHEM_AVERAGE_POLARIZABILITY>
36.48486451522503

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(1R,2R)-2-[(cyclopropylmethyl)amino]cyclopropyl]-N-(oxan-4-yl)thiophene-3-carboxamide

> <ALOGPS_LOGP>
2.27

> <JCHEM_LOGP>
1.5004239666666659

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.138862440136743

> <JCHEM_PKA_STRONGEST_BASIC>
9.661685519348717

> <JCHEM_POLAR_SURFACE_AREA>
50.36

> <JCHEM_REFRACTIVITY>
87.80889999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-cyclopropaneamido-N-[hydroxy(2H2)methyl]-4-{[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]amino}pyridazine-3-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$