4EA
  Mrv0541 02241213122D          

 29 32  0  0  0  0            999 V2000
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   -0.4274    2.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1246    2.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1303    3.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9316    2.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4836    3.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2287    4.1647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4217    4.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5088   -3.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7944   -3.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0799   -3.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0799   -2.4657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7944   -2.0532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5088   -2.4657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2953   -3.5456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1454    1.4423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8285   -0.2985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0403   -1.4261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3187   -1.8677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3759   -0.8207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
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 26 28  1  1  0  0  0
 26 29  1  1  0  0  0
M  END
> <DATABASE_ID>
DB07107

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](N)(COC1=CN=CC(\C=C\C2=CC=NC=C2)=C1)CC1=CNC2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C23H22N4O/c24-20(12-19-14-27-23-4-2-1-3-22(19)23)16-28-21-11-18(13-26-15-21)6-5-17-7-9-25-10-8-17/h1-11,13-15,20,27H,12,16,24H2/b6-5+/t20-/m0/s1

> <INCHI_KEY>
SGHXFHRRWFLILP-XJDXJNMNSA-N

> <FORMULA>
C23H22N4O

> <MOLECULAR_WEIGHT>
370.447

> <EXACT_MASS>
370.179361346

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0159510109914975

> <JCHEM_AVERAGE_POLARIZABILITY>
41.79806210405832

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-1-(1H-indol-3-yl)-3-({5-[(1E)-2-(pyridin-4-yl)ethenyl]pyridin-3-yl}oxy)propan-2-amine

> <ALOGPS_LOGP>
3.12

> <JCHEM_LOGP>
3.0947503083333325

> <ALOGPS_LOGS>
-5.69

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.10772023781099

> <JCHEM_PKA_STRONGEST_BASIC>
9.235441638397388

> <JCHEM_POLAR_SURFACE_AREA>
76.82

> <JCHEM_REFRACTIVITY>
111.73629999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.53e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07107

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1S)-2-(1H-INDOL-3-YL)-1-[({5-[(E)-2-PYRIDIN-4-YLVINYL]PYRIDIN-3-YL}OXY)METHYL]ETHYLAMINE

$$$$