5281071
  -OEChem-10051719223D

 48 50  0     0  0  0  0  0  0999 V2000
    1.6949    1.1647    1.9609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1463    2.1402   -1.5223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1746    0.9191    0.1266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6979   -3.3388    0.7063 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1611   -0.4826   -0.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3048    0.6801    0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6419   -0.4115   -0.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4384    0.5022    0.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6038    1.4634    1.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9319   -1.8576   -0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5447   -1.6814   -0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8966    1.5330    1.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2559   -3.1915    0.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8168    1.0154   -0.7059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6289    2.0923   -0.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2755   -1.2479   -1.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2170    2.5243    1.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8300    0.5343    0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3331    2.8407    0.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8089    2.4556   -1.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6555   -1.2081   -1.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4346   -0.3186   -0.8472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0142   -4.5973    1.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3709   -3.2779   -0.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0853    1.7477   -0.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3503   -1.8267   -1.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4051   -1.0875    0.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1128   -2.5909   -0.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6385    1.6900    2.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7827    2.4987    0.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8376   -4.0229   -0.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7732   -3.2167    1.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0508    0.4594   -1.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6993   -1.9403   -1.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0140    3.1103    2.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4554    1.2420    0.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9633    3.6756    1.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6081    2.2146   -2.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9849    3.5368   -1.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1159   -1.8661   -2.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5079   -0.2768   -1.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5346   -4.6358    2.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6890   -5.4707    0.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0926   -4.6807    1.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4279   -3.5521   -0.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9261   -3.9569   -1.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3872   -2.2611   -0.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9719    1.6814   -1.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 25  1  0  0  0  0
  2 48  1  0  0  0  0
  3 25  2  0  0  0  0
  4 13  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  2  0  0  0  0
  6  9  2  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  2  0  0  0  0
  8 12  1  0  0  0  0
  8 18  2  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
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 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  2  0  0  0  0
 14 33  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 34  1  0  0  0  0
 17 19  2  0  0  0  0
 17 35  1  0  0  0  0
 18 22  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 25  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 22  2  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00768

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(C)CC\C=C1\C2=CC=CC=C2COC2=C1C=C(CC(O)=O)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C21H23NO3/c1-22(2)11-5-8-18-17-7-4-3-6-16(17)14-25-20-10-9-15(12-19(18)20)13-21(23)24/h3-4,6-10,12H,5,11,13-14H2,1-2H3,(H,23,24)/b18-8-

> <INCHI_KEY>
JBIMVDZLSHOPLA-LSCVHKIXSA-N

> <FORMULA>
C21H23NO3

> <MOLECULAR_WEIGHT>
337.4122

> <EXACT_MASS>
337.167793607

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0011268220807564289

> <JCHEM_AVERAGE_POLARIZABILITY>
37.43933555421262

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2Z)-2-[3-(dimethylamino)propylidene]-9-oxatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-5-yl]acetic acid

> <ALOGPS_LOGP>
3.99

> <JCHEM_LOGP>
0.7462555190676776

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.784030527994329

> <JCHEM_PKA_STRONGEST_BASIC>
9.760738756803887

> <JCHEM_POLAR_SURFACE_AREA>
49.77

> <JCHEM_REFRACTIVITY>
109.55240000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$