10409068
  -OEChem-10301916583D

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   -4.2683   -1.8097   -0.0118 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6934    1.7794   -0.2247 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1585   -1.0264   -2.7395 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0413    0.5225    0.6514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6993    0.5504    0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7166    1.7142    0.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0327    1.7701    0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3374    0.5310   -0.9154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7081    2.9619    0.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3403    0.9603   -0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0500    2.9339    0.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0618    0.8648   -1.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5198    0.2651   -0.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2005   -0.5660   -1.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2387    1.9545    1.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0189    4.2826    0.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8295    0.3661    0.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9901   -0.8202    0.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0946   -0.6706   -2.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0291   -1.2360    2.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4568   -2.6271    2.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6434   -3.8622    1.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1394    2.5160    0.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7981   -1.2580   -2.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0863    1.9162    1.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1812    2.9679    0.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB12696

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCNC(=O)C1=CN2N=CN=C(NC3=CC(=CC=C3C)C(=O)NC3CC3)C2=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C22H26N6O2/c1-4-9-23-22(30)17-11-28-19(14(17)3)20(24-12-25-28)27-18-10-15(6-5-13(18)2)21(29)26-16-7-8-16/h5-6,10-12,16H,4,7-9H2,1-3H3,(H,23,30)(H,26,29)(H,24,25,27)

> <INCHI_KEY>
GDTQLZHHDRRBEB-UHFFFAOYSA-N

> <FORMULA>
C22H26N6O2

> <MOLECULAR_WEIGHT>
406.4808

> <EXACT_MASS>
406.211724106

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
45.74059671807167

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[5-(cyclopropylcarbamoyl)-2-methylphenyl]amino}-5-methyl-N-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide

> <ALOGPS_LOGP>
2.74

> <JCHEM_LOGP>
3.352098750333334

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.604660806645919

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.937587268373361

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5054494178122875

> <JCHEM_POLAR_SURFACE_AREA>
100.42000000000002

> <JCHEM_REFRACTIVITY>
128.1152

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
elamipretide

> <JCHEM_VEBER_RULE>
0

$$$$