Mrv1909 09142216392D          

 22 25  0  0  0  0            999 V2000
    1.7692    1.5833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4039    2.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1282    2.1026    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0449    1.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3846    2.1026    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7565    2.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7885    1.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4167    0.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2500    1.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4871    0.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8333    2.2179    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2307    0.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4423    1.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8718    0.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8718   -0.9230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5064    0.6219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5064   -1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5064   -2.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1475   -0.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1475   -2.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7885   -1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7885   -2.4744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  4  1  0  0  0  0
  3  1  1  1  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  6  0  0  0
  7  8  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16939

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB16939

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
TAK-418 free base

> <SYNONYMS>
5-((1R,2R)-2-((Cyclopropylmethyl)amino)cyclopropyl)-N-(tetrahydro-2H-pyran-4-yl)thiophene-3-carboxamide

> <SALTS>
TAK-418

$$$$