14127209
  -OEChem-06261912213D

 45 47  0     0  0  0  0  0  0999 V2000
    1.4347   -1.1525    1.9674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4191   -1.4313   -1.5824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3738   -0.4510    0.1784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5183    3.7484    0.5515 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0759    0.5124   -0.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1148   -0.5650    0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5459    0.3061   -0.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2487   -0.6683    0.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3299   -1.3605    1.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6059   -1.6348    1.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5709    1.7618   -0.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0238   -0.8060   -0.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8852    2.0723   -0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9334   -1.8018   -0.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2624    1.0722   -1.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5869   -2.3394    1.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6339   -0.8286    0.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7184   -2.5622    0.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0940    3.4529    0.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1487   -2.0448   -1.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6353    0.9057   -1.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3230   -0.0431   -0.8115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3480   -1.2198   -0.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7318    5.0771    1.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116   -2.5925    0.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3221   -1.8483    2.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    2.6139   -0.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1992   -0.2373   -1.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3487    2.0640   -1.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7577    1.8075   -1.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4198   -2.9338    2.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1871   -1.5842    0.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4269   -3.3306    1.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6062    4.2115   -0.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9303   -1.8167   -2.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1610    1.5119   -2.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3897   -0.1833   -0.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9683    3.0550    1.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3119    5.1640    2.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8060    5.2761    1.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2932    5.8503    0.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1952   -0.8977   -1.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 23  1  0  0  0  0
  2 45  1  0  0  0  0
  3 23  2  0  0  0  0
  4 19  1  0  0  0  0
  4 24  1  0  0  0  0
  4 41  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
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  7  8  1  0  0  0  0
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  8 10  1  0  0  0  0
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 24 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00913

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H21NO3/c1-21-10-4-7-17-16-6-3-2-5-15(16)13-24-19-9-8-14(11-18(17)19)12-20(22)23/h2-3,5-9,11,21H,4,10,12-13H2,1H3,(H,22,23)/b17-7-

> <INCHI_KEY>
VQMJUHOJPCPUAM-IDUWFGFVSA-N

> <FORMULA>
C20H21NO3

> <MOLECULAR_WEIGHT>
323.3856

> <EXACT_MASS>
323.152143543

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
35.72285607628797

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2Z)-2-[3-(methylamino)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>
1.50

> <JCHEM_LOGP>
0.6228587032456545

> <ALOGPS_LOGS>
-4.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.784032152814179

> <JCHEM_PKA_STRONGEST_BASIC>
10.471608588559839

> <JCHEM_POLAR_SURFACE_AREA>
58.559999999999995

> <JCHEM_REFRACTIVITY>
104.2577

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.84e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$