9884685
  -OEChem-10112214143D

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   -4.3988    1.5798   -0.1964 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0020   -3.4122   -0.5326 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8342   -4.6382   -0.8909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4901   -4.0998    0.6826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2989    0.0027   -0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8521    1.3152   -0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0093    2.1285   -0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2573    0.5396    0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6738    0.8006    0.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2849    3.5034   -0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6202    3.8954   -0.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5795   -0.1145   -0.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1487    1.9705    0.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6047    2.9164   -0.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9502    0.1385   -0.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5191    2.2234    0.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4199    1.3075    0.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4955   -3.0433   -1.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7689   -3.6850    0.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB17046

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1=CC=CC(=C1)C1=NC(N2CCOCC2)=C2OC3=NC=CC=C3C2=N1

> <INCHI_IDENTIFIER>
InChI=1S/C19H16N4O3/c24-13-4-1-3-12(11-13)17-21-15-14-5-2-6-20-19(14)26-16(15)18(22-17)23-7-9-25-10-8-23/h1-6,11,24H,7-10H2

> <INCHI_KEY>
TUVCWJQQGGETHL-UHFFFAOYSA-N

> <FORMULA>
C19H16N4O3

> <MOLECULAR_WEIGHT>
348.362

> <EXACT_MASS>
348.122240391

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.003933409306499814

> <JCHEM_AVERAGE_POLARIZABILITY>
36.75902756917477

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[6-(morpholin-4-yl)-8-oxa-3,5,10-triazatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaen-4-yl]phenol

> <ALOGPS_LOGP>
3.23

> <JCHEM_LOGP>
3.5326093126666667

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.400737395345045

> <JCHEM_PKA_STRONGEST_BASIC>
2.404179424328924

> <JCHEM_POLAR_SURFACE_AREA>
84.51

> <JCHEM_REFRACTIVITY>
106.5234

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.79e-01 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

$$$$