10172943
  -OEChem-10051721143D

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    3.7312   -0.2040    0.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2079    1.4385   -0.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5186   -2.4280   -2.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0037   -3.3205   -1.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9344    2.1054    0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7007    0.2731   -0.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4700    0.3204    0.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2846   -1.2848    1.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2032    1.4062    0.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1412    1.9460   -1.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4179    1.3892   -1.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8077    3.4621   -0.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8123   -2.1981    2.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB08073

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](N)(COC1=CN=CC(=C1)C1=CC=C2NN=C(C)C2=C1)CC1=CNC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C24H23N5O/c1-15-22-10-16(6-7-24(22)29-28-15)17-9-20(13-26-11-17)30-14-19(25)8-18-12-27-23-5-3-2-4-21(18)23/h2-7,9-13,19,27H,8,14,25H2,1H3,(H,28,29)/t19-/m0/s1

> <INCHI_KEY>
YWTBGJGMTBHQTM-IBGZPJMESA-N

> <FORMULA>
C24H23N5O

> <MOLECULAR_WEIGHT>
397.4723

> <EXACT_MASS>
397.190260383

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9966388049870544

> <JCHEM_AVERAGE_POLARIZABILITY>
44.512764787788576

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-1-(1H-indol-3-yl)-3-{[5-(3-methyl-1H-indazol-5-yl)pyridin-3-yl]oxy}propan-2-amine

> <ALOGPS_LOGP>
3.72

> <JCHEM_LOGP>
3.074239103333333

> <ALOGPS_LOGS>
-5.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.108224690835918

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.17250946954926

> <JCHEM_PKA_STRONGEST_BASIC>
9.235385246387338

> <JCHEM_POLAR_SURFACE_AREA>
92.60999999999999

> <JCHEM_REFRACTIVITY>
118.18120000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.72e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$