53258905
  -OEChem-09132218543D

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   -2.9327    0.2467   -0.5096 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6268    0.3976    0.3591 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0830    2.0483   -0.4767 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8532    1.5174   -0.9079 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3192    2.6017   -0.0508 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6497   -0.3880   -1.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2696   -0.3887    1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8666    0.5003   -1.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4663    0.4990    0.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0248   -1.1589    0.5001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1076    1.0651   -0.8091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3665    0.4692   -0.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3353   -1.1923   -0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9647   -0.6264   -0.8599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9346    1.0127    0.9149 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3472   -0.2165   -0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6189   -2.4886    0.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1310   -1.1786   -0.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1009    0.4607    1.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6514   -0.5279    0.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6989   -0.6352    0.8224 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1300    1.0974   -0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9065   -2.8091    0.7719 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9073   -1.8330    0.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2897    1.6352   -0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2498    0.8297    0.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1283   -0.1467   -1.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9246   -1.4386   -1.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9227   -0.1506    2.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5647    1.5559   -1.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1920    1.5529    0.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3967   -0.9793    1.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6826   -2.1987    0.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9485    2.1115   -0.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2558    1.1439   -1.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8575   -3.2633    0.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6097   -2.0325   -0.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB16938

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=NC2=C(C(N)=N1)C(OCC1CCN(CC3=C(Cl)C=CC=C3Cl)CC1)=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C21H23Cl2N5O/c22-15-3-1-4-16(23)14(15)11-28-9-7-13(8-10-28)12-29-18-6-2-5-17-19(18)20(24)27-21(25)26-17/h1-6,13H,7-12H2,(H4,24,25,26,27)

> <INCHI_KEY>
MNLHFGXIUJNDAF-UHFFFAOYSA-N

> <FORMULA>
C21H23Cl2N5O

> <MOLECULAR_WEIGHT>
432.35

> <EXACT_MASS>
431.1279658

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.5297340556898167

> <JCHEM_AVERAGE_POLARIZABILITY>
44.08524055533371

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-({1-[(2,6-dichlorophenyl)methyl]piperidin-4-yl}methoxy)quinazoline-2,4-diamine

> <ALOGPS_LOGP>
4.51

> <JCHEM_LOGP>
4.302752262333333

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.544292878811476

> <JCHEM_PKA_STRONGEST_BASIC>
7.792975667370079

> <JCHEM_POLAR_SURFACE_AREA>
90.28999999999999

> <JCHEM_REFRACTIVITY>
119.4153

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.36e-03 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

$$$$