MDC
  Mrv0541 02231216282D          

 28 30  0  0  0  0            999 V2000
   -4.2209    1.1299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3959    1.1299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1410    0.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3564    0.0904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8084   -0.1396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4759    0.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2605    0.0904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8084   -0.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0940   -1.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3795   -0.9646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6650   -1.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6650   -2.2021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2361    0.2729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9505   -0.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6650    0.2729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9505   -0.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2361   -1.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4784   -0.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4784   -0.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1929   -1.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9073   -0.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9073   -0.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6218    0.2729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1929    0.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3363   -0.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0508    0.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6218    1.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3363    1.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 27  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02799

> <DATABASE_NAME>
drugbank

> <SMILES>
CCN(CC)C1=CC2=C(C=C1)C=C(C(=O)N\C=C/N1C(=O)CCC1=O)C(=O)O2

> <INCHI_IDENTIFIER>
InChI=1S/C20H21N3O5/c1-3-22(4-2)14-6-5-13-11-15(20(27)28-16(13)12-14)19(26)21-9-10-23-17(24)7-8-18(23)25/h5-6,9-12H,3-4,7-8H2,1-2H3,(H,21,26)/b10-9-

> <INCHI_KEY>
OJBZDUMTXGGVSP-KTKRTIGZSA-N

> <FORMULA>
C20H21N3O5

> <MOLECULAR_WEIGHT>
383.3978

> <EXACT_MASS>
383.148120797

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0014269788551973485

> <JCHEM_AVERAGE_POLARIZABILITY>
40.141317722749264

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-(diethylamino)-N-[(1Z)-2-(2,5-dioxopyrrolidin-1-yl)ethenyl]-2-oxo-2H-chromene-3-carboxamide

> <ALOGPS_LOGP>
1.99

> <JCHEM_LOGP>
0.7417403116666668

> <ALOGPS_LOGS>
-3.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.26070611179885

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.66433894991366

> <JCHEM_PKA_STRONGEST_BASIC>
4.155103720475823

> <JCHEM_POLAR_SURFACE_AREA>
96.02

> <JCHEM_REFRACTIVITY>
102.85430000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02799

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02140

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[2-(1-maleimidyl)ethyl]-7-diethylaminocoumarin-3-carboxamide

$$$$