2342
  -OEChem-10051719223D

 61 63  0     1  0  0  0  0  0999 V2000
    1.9370    1.6134    0.6809 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0937   -0.3085    1.5977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7843    1.7019   -1.0522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1004   -0.6483   -0.3771 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3453    3.4078   -0.6484 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1665   -1.4671    0.7884 N   0  0  1  0  0  0  0  0  0  0  0  0
    4.7449   -0.6253   -0.6110 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4797   -0.1593    0.5043 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3663   -0.6772    0.0305 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2760    0.5113   -0.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7719    0.6699   -0.3786 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5744   -1.3086    1.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5760   -2.2047    1.8134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9806   -0.2910    0.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9319   -2.6161    1.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6687   -1.4592    0.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8066   -0.5197    0.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7239    0.7711   -0.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0490   -1.5729    0.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0995    0.6542   -0.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7606   -0.5201   -0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1770   -0.4927   -0.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3603   -0.8763   -1.9976 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4365    2.8604    0.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6310    0.9458   -0.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3054   -2.3599   -2.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0015    3.4844    1.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3233    2.6594   -0.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5165   -1.1728   -1.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3921    0.4802    1.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2610   -1.3768   -0.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1715    1.4766   -0.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1570   -0.1072   -1.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2834    1.0680   -1.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6516   -0.7145    2.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0111   -2.2916    1.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7007   -1.6004    2.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0413   -3.1181    2.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5332   -3.0513    2.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7945   -3.3883    0.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2432    1.7119   -0.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5699   -2.4868    0.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3935   -0.8346    0.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272   -1.1446   -1.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4053   -0.4157   -2.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0950   -0.3973   -2.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7035    1.0280   -0.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4443    1.3280   -1.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1003    1.5954    0.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2901   -2.8222   -2.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115   -2.8927   -1.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9899   -2.5254   -3.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB00767

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCN(CC)C(=O)C1CN2CCC3=CC(OC)=C(OC)C=C3C2CC1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H32N2O5/c1-6-23(7-2)22(26)17-13-24-9-8-15-10-20(27-4)21(28-5)11-16(15)18(24)12-19(17)29-14(3)25/h10-11,17-19H,6-9,12-13H2,1-5H3

> <INCHI_KEY>
JSZILQVIPPROJI-UHFFFAOYSA-N

> <FORMULA>
C22H32N2O5

> <MOLECULAR_WEIGHT>
404.4999

> <EXACT_MASS>
404.231122144

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8881740215390257

> <JCHEM_AVERAGE_POLARIZABILITY>
45.27192228997326

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(diethylcarbamoyl)-9,10-dimethoxy-1H,2H,3H,4H,6H,7H,11bH-pyrido[2,1-a]isoquinolin-2-yl acetate

> <ALOGPS_LOGP>
2.49

> <JCHEM_LOGP>
1.419519497333333

> <ALOGPS_LOGS>
-2.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.607785395759556

> <JCHEM_PKA_STRONGEST_BASIC>
7.89995535909783

> <JCHEM_POLAR_SURFACE_AREA>
68.31

> <JCHEM_REFRACTIVITY>
110.471

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.90e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$