83975
  -OEChem-10061700293D

 49 51  0     1  0  0  0  0  0999 V2000
   -0.2154    0.5427    0.4323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8068    1.2079    1.9731 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2972   -1.7415    1.4394 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6542    2.5189   -0.2907 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0978    0.4965    0.7630 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9956   -0.9535   -0.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8795    0.1145    0.2801 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4902    0.4474   -0.1619 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4970   -2.0047    0.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2459   -1.4561   -1.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9940    0.6424   -0.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4805    0.7789    0.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2465    0.1537   -0.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8251    0.8352    1.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2903    0.8225   -1.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7127   -1.0725    0.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9430   -0.6458    0.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0479    0.5897   -0.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9527   -1.7188   -0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1747    1.0735   -1.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2723   -1.1495   -0.6168 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0421   -0.0985   -1.7127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6865   -0.7399    0.8636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8610    1.3569    0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0731    0.0847    1.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3717    1.0222   -1.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4250   -1.6584    1.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1710   -2.8685    0.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5038   -2.3513    0.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3551   -1.9633   -2.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0701   -2.1778   -1.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4923   -0.6607   -2.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7797    1.5470   -1.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6866    0.2341    2.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8147    1.9050    1.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6571    0.1294   -2.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1369    1.1389   -0.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9041    1.7090   -1.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9272   -1.5309    0.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5420   -0.8200    0.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0601   -1.8277   -0.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1466   -2.2286    0.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5584   -2.4660   -0.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8018    1.6323   -2.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    1.7604   -0.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8377   -0.6896    0.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8893   -1.9670   -1.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5524   -0.5793   -2.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0044    0.2837   -2.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 12  2  0  0  0  0
  3 23  2  0  0  0  0
  4 24  2  0  0  0  0
  5 14  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 25  1  0  0  0  0
  8 12  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  2  0  0  0  0
 11 33  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 23  1  0  0  0  0
 18 20  1  0  0  0  0
 18 24  1  0  0  0  0
 19 21  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 22  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 22  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13752

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)=CC1C(C(=O)OCN2C(=O)C3=C(CCCC3)C2=O)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C19H25NO4/c1-11(2)9-14-15(19(14,3)4)18(23)24-10-20-16(21)12-7-5-6-8-13(12)17(20)22/h9,14-15H,5-8,10H2,1-4H3

> <INCHI_KEY>
CXBMCYHAMVGWJQ-UHFFFAOYSA-N

> <FORMULA>
C19H25NO4

> <MOLECULAR_WEIGHT>
331.4061

> <EXACT_MASS>
331.178358293

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
7.925559680228215e-12

> <JCHEM_AVERAGE_POLARIZABILITY>
36.73034150608721

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1,3-dioxo-2,3,4,5,6,7-hexahydro-1H-isoindol-2-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylate

> <ALOGPS_LOGP>
2.84

> <JCHEM_LOGP>
3.089868367666668

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.100562613051367

> <JCHEM_POLAR_SURFACE_AREA>
63.68

> <JCHEM_REFRACTIVITY>
90.1875

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$