NP-MRD: Showing NP-Card for Isocorniculatolide B (NP0352885)


  Mrv2104 03162320592D          

 25 27  0  0  0  0            999 V2000
    6.1637    0.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2003    1.0627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5048    1.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5384    2.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8436    2.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1098    2.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0354    1.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2563    1.1609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3926    1.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6560    2.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1641    2.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3343    2.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463    3.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4667    4.2965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0799    4.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6828    5.6008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9049    5.0846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7388    4.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4200    4.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8120    3.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0206    1.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5480    1.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7629    1.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7406    0.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4436   -0.1316    0.0000 C   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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 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
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  5 20  1  0  0  0  0
 12 21  1  0  0  0  0
 21 22  2  0  0  0  0
  9 22  1  0  0  0  0
  7 23  2  0  0  0  0
  3 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END


  Mrv2104 03162320592D          

 25 27  0  0  0  0            999 V2000
    6.1637    0.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2003    1.0627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5048    1.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5384    2.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8436    2.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1098    2.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0354    1.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2563    1.1609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3926    1.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6560    2.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1641    2.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3343    2.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463    3.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4667    4.2965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0799    4.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6828    5.6008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9049    5.0846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7388    4.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4200    4.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8120    3.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0206    1.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5480    1.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7629    1.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7406    0.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4436   -0.1316    0.0000 C   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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 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
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  5 20  1  0  0  0  0
 12 21  1  0  0  0  0
 21 22  2  0  0  0  0
  9 22  1  0  0  0  0
  7 23  2  0  0  0  0
  3 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0352885

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC2=CC(OC3=CC=C(CCC(=O)OCCC2)C=C3)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C20H22O5/c1-22-17-12-15-4-3-11-24-19(21)10-7-14-5-8-16(9-6-14)25-18(13-15)20(17)23-2/h5-6,8-9,12-13H,3-4,7,10-11H2,1-2H3

> <INCHI_KEY>
SJWJSHRDLDLUEB-UHFFFAOYSA-N

> <FORMULA>
C20H22O5

> <MOLECULAR_WEIGHT>
342.391

> <EXACT_MASS>
342.146723808

$$$$

HEADER    PROTEIN                                 16-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-MAR-23         0                                  
HETATM    1  C   UNK     0      11.506   0.445   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      11.574   1.984   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      10.276   2.812   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.338   4.363   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.041   5.233   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.672   4.471   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.533   2.894   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.078   2.167   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.466   2.383   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.958   3.853   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.040   5.083   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.491   4.905   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.326   6.493   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.738   8.020   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.882   9.105   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.141  10.455   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       5.422   9.491   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       6.979   9.169   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.251   8.219   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.982   6.814   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.905   3.441   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.890   2.210   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.891   2.100   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       8.849   0.560   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      10.161  -0.246   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   23                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   20                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   23                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   22                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   21                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19    5                                                       
CONECT   21   12   22                                                       
CONECT   22   21    9                                                       
CONECT   23    7    3   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

Showing NP-Card for Isocorniculatolide B (NP0352885)

MOL for NP0352885 (Isocorniculatolide B)

3D MOL for NP0352885 (Isocorniculatolide B)

3D SDF for NP0352885 (Isocorniculatolide B)

3D-SDF for NP0352885 (Isocorniculatolide B)

PDB for NP0352885 (Isocorniculatolide B)

3D PDB for NP0352885 (Isocorniculatolide B)

SMILES for NP0352885 (Isocorniculatolide B)

INCHI for NP0352885 (Isocorniculatolide B)

Structure for NP0352885 (Isocorniculatolide B)

3D Structure for NP0352885 (Isocorniculatolide B)