5288679
  -OEChem-10051721133D

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    1.1647   -1.4476    0.4735 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2972   -1.3398    0.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0561   -0.8824    0.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0500    2.0405    1.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2542   -0.2714    0.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1647    0.4988    1.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6790   -2.6594   -0.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1758    2.9816    0.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3914   -0.8270    0.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9151   -3.7154    0.7794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8111   -2.8791   -1.4849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1185    3.8323    0.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3516    3.0140   -0.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5870   -1.3735    0.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4183    0.3383   -0.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2785   -4.9734    0.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1744   -4.1370   -1.9660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2364    4.7131   -0.8673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4697    3.8950   -1.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4085   -5.1843   -1.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4120    4.7444   -1.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8033   -0.7576    0.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6345    0.9543   -0.8911 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8268    0.4063   -0.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1943    0.3939   -0.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3919    2.4592    2.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0285    1.8617    2.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1836   -2.4620    0.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8184   -3.5681    1.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1849    2.3602    0.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5801   -2.2798    1.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5137    0.7681   -1.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4604   -5.7887    0.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2753   -4.3012   -3.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4131    5.3748   -1.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6476    1.8554   -1.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3417   -0.6082   -0.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2028    0.3931    0.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0434    1.0036   -0.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
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M  END
> <DATABASE_ID>
DB08063

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC=C(NC2=C(C(=O)N(CC3=CC=CC=C3)C2=O)C2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H20N2O3/c1-29-20-14-12-19(13-15-20)25-22-21(18-10-6-3-7-11-18)23(27)26(24(22)28)16-17-8-4-2-5-9-17/h2-15,25H,16H2,1H3

> <INCHI_KEY>
HLZMYWLMBBLASX-UHFFFAOYSA-N

> <FORMULA>
C24H20N2O3

> <MOLECULAR_WEIGHT>
384.4272

> <EXACT_MASS>
384.147392516

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.914914807044354e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
41.63596357172126

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-benzyl-3-[(4-methoxyphenyl)amino]-4-phenyl-2,5-dihydro-1H-pyrrole-2,5-dione

> <ALOGPS_LOGP>
4.03

> <JCHEM_LOGP>
3.738307004

> <ALOGPS_LOGS>
-5.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.71784171407076

> <JCHEM_PKA_STRONGEST_BASIC>
-4.096534666553917

> <JCHEM_POLAR_SURFACE_AREA>
58.64

> <JCHEM_REFRACTIVITY>
113.73390000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$