Mrv1718010261720152D          

 41 43  0  0  0  0            999 V2000
   -4.0522   -3.0875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7972   -3.8721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9903   -4.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7353   -4.8283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4382   -3.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3139   -2.6150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0182   -2.8438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6313   -3.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7556   -4.4176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0513   -4.1888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0792   -2.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2508   -2.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5363   -1.7695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4500   -0.9490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -2.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -2.7631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.7541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.9521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.5229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -2.3479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2587   -3.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1538   -3.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5607   -4.2022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5663   -4.5041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8682   -3.3772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0044   -1.8464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4111   -1.2732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3139   -1.0817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8294   -1.8471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 18 32  1  0  0  0  0
 23 32  1  0  0  0  0
 15 33  2  0  0  0  0
 11 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 12 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01851

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])C1=C(N([H])C(\C([H])=C2/C(=O)N([H])C3=C([H])C(O)=C([H])C([H])=C23)=C1C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H18N2O4/c1-9-12(5-6-17(22)23)10(2)19-15(9)8-14-13-4-3-11(21)7-16(13)20-18(14)24/h3-4,7-8,19,21H,5-6H2,1-2H3,(H,20,24)(H,22,23)/b14-8-

> <INCHI_KEY>
YEVBDKUJUCJAMN-ZSOIEALJSA-N

> <FORMULA>
C18H18N2O4

> <MOLECULAR_WEIGHT>
326.352

> <EXACT_MASS>
326.126657068

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
35.460870404179

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(5-{[(3Z)-6-hydroxy-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}-2,4-dimethyl-1H-pyrrol-3-yl)propanoic acid

> <ALOGPS_LOGP>
2.06

> <JCHEM_LOGP>
2.756849718333333

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.291565199071306

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.169142567270761

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0764810361325745

> <JCHEM_POLAR_SURFACE_AREA>
102.42

> <JCHEM_REFRACTIVITY>
92.44800000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(5-{[(3Z)-6-hydroxy-2-oxo-1H-indol-3-ylidene]methyl}-2,4-dimethyl-1H-pyrrol-3-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01851

> <NAME>
3‐(5‐([(3Z)‐6‐hydroxy‐2‐oxo‐2,3‐dihydro‐1H‐indol‐3‐ylidene]methyl)‐2,4‐dimethyl‐1H‐pyrrol‐3‐yl)propanoic acid

> <UNII>
GMQ6M46MXD

$$$$