8226
  -OEChem-10051719133D

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    5.6035    0.1905    0.2103 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5821    0.2779    0.5782 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3419   -1.5309   -0.3351 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0214   -0.0448    0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6667   -2.0468    0.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0672   -1.9016   -0.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7412   -1.0220    0.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1389    0.9249   -0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.3365    0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2200    0.3415    0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5669    1.0868    0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4039   -3.7830   -0.6097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5260    0.0946   -0.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1126   -1.0917    0.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0928    2.3160   -0.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5386    2.4740   -0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2742    3.0711   -0.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8047    0.9553    0.2115 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4960    0.2479   -0.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7341    1.0274    1.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7531    0.9716   -1.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4463    3.0665   -0.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4699   -0.0111    1.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB00353

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](CC)CO

> <INCHI_IDENTIFIER>
InChI=1S/C20H25N3O2/c1-3-14(11-24)22-20(25)13-7-16-15-5-4-6-17-19(15)12(9-21-17)8-18(16)23(2)10-13/h4-7,9,13-14,18,21,24H,3,8,10-11H2,1-2H3,(H,22,25)/t13-,14+,18-/m1/s1

> <INCHI_KEY>
UNBRKDKAWYKMIV-QWQRMKEZSA-N

> <FORMULA>
C20H25N3O2

> <MOLECULAR_WEIGHT>
339.4314

> <EXACT_MASS>
339.194677059

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8942783479834516

> <JCHEM_AVERAGE_POLARIZABILITY>
38.72984187845787

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R,7R)-N-[(2S)-1-hydroxybutan-2-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),2,9,12,14-pentaene-4-carboxamide

> <ALOGPS_LOGP>
1.74

> <JCHEM_LOGP>
1.5932183806666667

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.94889202988126

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.997192550970546

> <JCHEM_PKA_STRONGEST_BASIC>
7.927308778613017

> <JCHEM_POLAR_SURFACE_AREA>
68.36

> <JCHEM_REFRACTIVITY>
99.5759

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$