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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:27:32 UTC

Update Date

2021-09-26 23:01:54 UTC

HMDB ID

HMDB0250446

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Copanlisib

Description

2-imino-N-{7-methoxy-8-[3-(morpholin-4-yl)propoxy]-1H,2H,3H,5H-imidazo[1,2-c]quinazolin-5-ylidene}-1,2-dihydropyrimidine-5-carboxamide belongs to the class of organic compounds known as quinazolinamines. These are heterocyclic aromatic compounds containing a quianazoline moiety substituted by one or more amine groups. Based on a literature review very few articles have been published on 2-imino-N-{7-methoxy-8-[3-(morpholin-4-yl)propoxy]-1H,2H,3H,5H-imidazo[1,2-c]quinazolin-5-ylidene}-1,2-dihydropyrimidine-5-carboxamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Copanlisib is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Copanlisib is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309112109272D          

 35 39  0  0  0  0            999 V2000
    1.0836   -2.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6490   -2.2790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0390   -1.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6043   -0.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9943   -0.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8189   -0.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2535   -0.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -0.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6108   -0.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3745   -0.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3140   -1.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5127   -1.4747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1228   -2.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5574   -2.9030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3820   -2.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7720   -2.1502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8166   -3.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6412   -3.5527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0758   -4.2539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6858   -4.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8612   -5.0067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4266   -4.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1204   -5.6822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2982   -2.2275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8636   -1.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2203   -0.8765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6494   -2.3821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0394   -3.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8640   -3.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2986   -2.4336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9086   -1.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0840   -1.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  4  2  0  0  0  0
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  7 25  1  0  0  0  0
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 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 30 35  1  0  0  0  0
M  END

HMDB0250446
     RDKit          3D
Copanlisib
 63 67  0  0  0  0  0  0  0  0999 V2000
   -0.3619    1.6220   -1.9941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6199    0.4107   -1.3217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4690    0.3812    0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5625    0.6943    0.8818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7133    1.0055    0.2397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9482    1.3024    0.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5569    0.1282    1.4893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7841   -1.0747    0.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6431   -0.9961   -0.4578 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3676   -0.2631   -1.6177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4554    0.7201   -2.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7112    0.1279   -2.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7130   -1.1844   -1.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9855   -1.4528   -0.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3147    0.6384    2.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0828    0.2988    2.7696 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9688   -0.0030    1.9427 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2167   -0.3474    2.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2288   -0.6383    1.5997 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0241   -0.5944    0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8777   -0.8476   -0.5561 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8405   -1.1321   -1.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7854   -2.1230   -2.1937 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0891   -0.3389   -1.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1064   -0.6723   -2.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2411    0.0422   -2.3919 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4317    1.1113   -1.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4197   -0.9615    2.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9317   -1.0432    3.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3498   -1.0170   -2.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2442    1.0469   -3.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5172    1.6068   -1.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0979   -0.1574    4.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  4 15  1  0
 15 16  2  0
 16 17  1  0
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 18 19  1  0
 19 20  1  0
 20 21  2  3
 21 22  1  0
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 22 24  1  0
 24 25  2  0
 25 26  1  0
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 27 28  1  0
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 29 30  2  0
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 31 32  2  0
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 33 34  1  0
 34 35  1  0
 32  3  1  0
 14  9  1  0
 32 17  1  0
 35 18  1  0
 30 24  1  0
  1 36  1  0
  1 37  1  0
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  6 39  1  0
  6 40  1  0
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 35 63  1  0
M  END


  Mrv1652309112109272D          

 35 39  0  0  0  0            999 V2000
    1.0836   -2.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6490   -2.2790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0390   -1.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6043   -0.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9943   -0.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8189   -0.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2535   -0.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -0.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6108   -0.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3745   -0.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3140   -1.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5127   -1.4747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1228   -2.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5574   -2.9030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3820   -2.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6412   -3.5527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0758   -4.2539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6858   -4.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8612   -5.0067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4266   -4.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8636   -1.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 24  1  0  0  0  0
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  7 25  1  0  0  0  0
  3 25  1  0  0  0  0
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 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 30 35  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250446

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OCCCN2CCOCC2)C=CC2=C3NCCN3C(=NC(=O)C3=CN=C(N)N=C3)N=C12

> <INCHI_IDENTIFIER>
InChI=1S/C23H28N8O4/c1-33-19-17(35-10-2-6-30-8-11-34-12-9-30)4-3-16-18(19)28-23(31-7-5-25-20(16)31)29-21(32)15-13-26-22(24)27-14-15/h3-4,13-14,25H,2,5-12H2,1H3,(H2,24,26,27)

> <INCHI_KEY>
MWYDSXOGIBMAET-UHFFFAOYSA-N

> <FORMULA>
C23H28N8O4

> <MOLECULAR_WEIGHT>
480.529

> <EXACT_MASS>
480.223351414

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
51.7169787166079

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-N-{7-methoxy-8-[3-(morpholin-4-yl)propoxy]-1H,2H,3H,5H-imidazo[1,2-c]quinazolin-5-ylidene}pyrimidine-5-carboxamide

> <ALOGPS_LOGP>
0.74

> <JCHEM_LOGP>
-0.7086569183333333

> <ALOGPS_LOGS>
-3.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.348395602439915

> <JCHEM_PKA_STRONGEST_BASIC>
7.428096603264463

> <JCHEM_POLAR_SURFACE_AREA>
139.79

> <JCHEM_REFRACTIVITY>
143.50959999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-N-{7-methoxy-8-[3-(morpholin-4-yl)propoxy]-1H,2H,3H-imidazo[1,2-c]quinazolin-5-ylidene}pyrimidine-5-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250446
     RDKit          3D
Copanlisib
 63 67  0  0  0  0  0  0  0  0999 V2000
   -0.3619    1.6220   -1.9941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6199    0.4107   -1.3217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4690    0.3812    0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5625    0.6943    0.8818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7133    1.0055    0.2397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9482    1.3024    0.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5569    0.1282    1.4893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7841   -1.0747    0.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6431   -0.9961   -0.4578 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3676   -0.2631   -1.6177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4554    0.7201   -2.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7112    0.1279   -2.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7130   -1.1844   -1.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9855   -1.4528   -0.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3147    0.6384    2.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0828    0.2988    2.7696 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9688   -0.0030    1.9427 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2167   -0.3474    2.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2288   -0.6383    1.5997 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0241   -0.5944    0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8777   -0.8476   -0.5561 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8405   -1.1321   -1.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7854   -2.1230   -2.1937 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0891   -0.3389   -1.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1064   -0.6723   -2.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2411    0.0422   -2.3919 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4317    1.1113   -1.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6456    1.8646   -1.6749 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4565    1.4423   -0.7385 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2930    0.7545   -0.6338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7775   -0.2499   -0.2272 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7689    0.0402    0.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4197   -0.9615    2.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9317   -1.0432    3.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6287   -0.4504    3.7722 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7148    1.8880   -1.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4567    1.4579   -3.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0353    2.4490   -1.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6511    1.7696    0.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8568    2.1391    1.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9854   -0.1710    2.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5349    0.5028    1.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7722   -1.4328    0.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1064   -1.9327    1.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4054    0.2422   -1.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3498   -1.0170   -2.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2442    1.0469   -3.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5172    1.6068   -1.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7779   -1.5260   -1.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2578   -1.7859   -2.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5384   -0.9897    0.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9543   -2.5612   -0.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1029    0.8925    2.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0737    0.2649    3.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9583   -1.5321   -2.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2966    1.7616   -2.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9073    2.5370   -0.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5279    1.0628    0.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1997   -0.1732    2.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8723   -1.9258    2.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8130   -2.1149    4.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6426   -0.5127    4.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0979   -0.1574    4.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  4 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 20 31  1  0
 31 32  2  0
 19 33  1  0
 33 34  1  0
 34 35  1  0
 32  3  1  0
 14  9  1  0
 32 17  1  0
 35 18  1  0
 30 24  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 13 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 16 54  1  0
 25 55  1  0
 28 56  1  0
 28 57  1  0
 30 58  1  0
 33 59  1  0
 33 60  1  0
 34 61  1  0
 34 62  1  0
 35 63  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       2.023  -5.563   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.211  -4.254   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.939  -2.897   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.128  -1.588   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.856  -0.231   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.395  -0.183   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.207  -1.492   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.746  -1.444   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       6.740  -0.268   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       8.166  -0.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.053  -2.386   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       6.557  -2.753   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       5.829  -4.110   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       6.640  -5.419   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       8.180  -5.371   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       8.908  -4.014   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       8.991  -6.680   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.530  -6.632   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      11.341  -7.941   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      10.613  -9.298   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       9.074  -9.346   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       8.263  -8.037   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      11.425 -10.607   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0       4.290  -4.158   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       3.479  -2.849   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.411  -1.636   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -1.139  -2.993   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.678  -3.041   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.406  -4.398   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      -4.946  -4.447   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      -5.674  -5.804   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -7.213  -5.852   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -8.024  -4.543   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -7.296  -3.186   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.757  -3.138   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   25                                                  
CONECT    4    3    5   26                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   25                                                  
CONECT    8    7    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    8   13                                                  
CONECT   13   12   14   24                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
CONECT   23   20                                                            
CONECT   24   13   25                                                       
CONECT   25   24    7    3                                                  
CONECT   26    4   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   30                                                       
MASTER        0    0    0    0    0    0    0    0   35    0   78    0
END

COMPND    HMDB0250446
HETATM    1  C1  UNL     1      -0.362   1.622  -1.994  1.00  0.00           C  
HETATM    2  O1  UNL     1      -0.620   0.411  -1.322  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.469   0.381   0.052  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.562   0.694   0.882  1.00  0.00           C  
HETATM    5  O2  UNL     1      -2.713   1.006   0.240  1.00  0.00           O  
HETATM    6  C4  UNL     1      -3.948   1.302   0.776  1.00  0.00           C  
HETATM    7  C5  UNL     1      -4.557   0.128   1.489  1.00  0.00           C  
HETATM    8  C6  UNL     1      -4.784  -1.075   0.626  1.00  0.00           C  
HETATM    9  N1  UNL     1      -5.643  -0.996  -0.458  1.00  0.00           N  
HETATM   10  C7  UNL     1      -5.368  -0.263  -1.618  1.00  0.00           C  
HETATM   11  C8  UNL     1      -6.455   0.720  -2.005  1.00  0.00           C  
HETATM   12  O3  UNL     1      -7.711   0.128  -2.010  1.00  0.00           O  
HETATM   13  C9  UNL     1      -7.713  -1.184  -1.620  1.00  0.00           C  
HETATM   14  C10 UNL     1      -6.985  -1.453  -0.316  1.00  0.00           C  
HETATM   15  C11 UNL     1      -1.315   0.638   2.221  1.00  0.00           C  
HETATM   16  C12 UNL     1      -0.083   0.299   2.770  1.00  0.00           C  
HETATM   17  C13 UNL     1       0.969  -0.003   1.943  1.00  0.00           C  
HETATM   18  C14 UNL     1       2.217  -0.347   2.424  1.00  0.00           C  
HETATM   19  N2  UNL     1       3.229  -0.638   1.600  1.00  0.00           N  
HETATM   20  C15 UNL     1       3.024  -0.594   0.242  1.00  0.00           C  
HETATM   21  N3  UNL     1       3.878  -0.848  -0.556  1.00  0.00           N  
HETATM   22  C16 UNL     1       4.840  -1.132  -1.376  1.00  0.00           C  
HETATM   23  O4  UNL     1       4.785  -2.123  -2.194  1.00  0.00           O  
HETATM   24  C17 UNL     1       6.089  -0.339  -1.441  1.00  0.00           C  
HETATM   25  C18 UNL     1       7.106  -0.672  -2.327  1.00  0.00           C  
HETATM   26  N4  UNL     1       8.241   0.042  -2.392  1.00  0.00           N  
HETATM   27  C19 UNL     1       8.432   1.111  -1.597  1.00  0.00           C  
HETATM   28  N5  UNL     1       9.646   1.865  -1.675  1.00  0.00           N  
HETATM   29  N6  UNL     1       7.456   1.442  -0.739  1.00  0.00           N  
HETATM   30  C20 UNL     1       6.293   0.754  -0.634  1.00  0.00           C  
HETATM   31  N7  UNL     1       1.778  -0.250  -0.227  1.00  0.00           N  
HETATM   32  C21 UNL     1       0.769   0.040   0.586  1.00  0.00           C  
HETATM   33  C22 UNL     1       4.420  -0.962   2.311  1.00  0.00           C  
HETATM   34  C23 UNL     1       3.932  -1.043   3.763  1.00  0.00           C  
HETATM   35  N8  UNL     1       2.629  -0.450   3.772  1.00  0.00           N  
HETATM   36  H1  UNL     1       0.715   1.888  -1.812  1.00  0.00           H  
HETATM   37  H2  UNL     1      -0.457   1.458  -3.080  1.00  0.00           H  
HETATM   38  H3  UNL     1      -1.035   2.449  -1.664  1.00  0.00           H  
HETATM   39  H4  UNL     1      -4.651   1.770   0.052  1.00  0.00           H  
HETATM   40  H5  UNL     1      -3.857   2.139   1.567  1.00  0.00           H  
HETATM   41  H6  UNL     1      -3.985  -0.171   2.383  1.00  0.00           H  
HETATM   42  H7  UNL     1      -5.535   0.503   1.916  1.00  0.00           H  
HETATM   43  H8  UNL     1      -3.772  -1.433   0.247  1.00  0.00           H  
HETATM   44  H9  UNL     1      -5.106  -1.933   1.286  1.00  0.00           H  
HETATM   45  H10 UNL     1      -4.405   0.242  -1.710  1.00  0.00           H  
HETATM   46  H11 UNL     1      -5.350  -1.017  -2.481  1.00  0.00           H  
HETATM   47  H12 UNL     1      -6.244   1.047  -3.044  1.00  0.00           H  
HETATM   48  H13 UNL     1      -6.517   1.607  -1.383  1.00  0.00           H  
HETATM   49  H14 UNL     1      -8.778  -1.526  -1.542  1.00  0.00           H  
HETATM   50  H15 UNL     1      -7.258  -1.786  -2.438  1.00  0.00           H  
HETATM   51  H16 UNL     1      -7.538  -0.990   0.519  1.00  0.00           H  
HETATM   52  H17 UNL     1      -6.954  -2.561  -0.211  1.00  0.00           H  
HETATM   53  H18 UNL     1      -2.103   0.893   2.908  1.00  0.00           H  
HETATM   54  H19 UNL     1       0.074   0.265   3.835  1.00  0.00           H  
HETATM   55  H20 UNL     1       6.958  -1.532  -2.969  1.00  0.00           H  
HETATM   56  H21 UNL     1      10.297   1.762  -2.479  1.00  0.00           H  
HETATM   57  H22 UNL     1       9.907   2.537  -0.924  1.00  0.00           H  
HETATM   58  H23 UNL     1       5.528   1.063   0.081  1.00  0.00           H  
HETATM   59  H24 UNL     1       5.200  -0.173   2.259  1.00  0.00           H  
HETATM   60  H25 UNL     1       4.872  -1.926   2.078  1.00  0.00           H  
HETATM   61  H26 UNL     1       3.813  -2.115   4.055  1.00  0.00           H  
HETATM   62  H27 UNL     1       4.643  -0.513   4.413  1.00  0.00           H  
HETATM   63  H28 UNL     1       2.098  -0.157   4.602  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3
CONECT    3    4    4   32
CONECT    4    5   15
CONECT    5    6
CONECT    6    7   39   40
CONECT    7    8   41   42
CONECT    8    9   43   44
CONECT    9   10   14
CONECT   10   11   45   46
CONECT   11   12   47   48
CONECT   12   13
CONECT   13   14   49   50
CONECT   14   51   52
CONECT   15   16   16   53
CONECT   16   17   54
CONECT   17   18   18   32
CONECT   18   19   35
CONECT   19   20   33
CONECT   20   21   21   31
CONECT   21   22
CONECT   22   23   23   24
CONECT   24   25   25   30
CONECT   25   26   55
CONECT   26   27   27
CONECT   27   28   29
CONECT   28   56   57
CONECT   29   30   30
CONECT   30   58
CONECT   31   32   32
CONECT   33   34   59   60
CONECT   34   35   61   62
CONECT   35   63
END

HMDB0250446
     RDKit          3D
Copanlisib
 63 67  0  0  0  0  0  0  0  0999 V2000
   -0.3619    1.6220   -1.9941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6199    0.4107   -1.3217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4690    0.3812    0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5625    0.6943    0.8818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7133    1.0055    0.2397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9482    1.3024    0.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5569    0.1282    1.4893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7841   -1.0747    0.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6431   -0.9961   -0.4578 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3676   -0.2631   -1.6177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4554    0.7201   -2.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7112    0.1279   -2.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7130   -1.1844   -1.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9855   -1.4528   -0.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3147    0.6384    2.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0828    0.2988    2.7696 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9688   -0.0030    1.9427 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2167   -0.3474    2.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2288   -0.6383    1.5997 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0241   -0.5944    0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8777   -0.8476   -0.5561 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8405   -1.1321   -1.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7854   -2.1230   -2.1937 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0891   -0.3389   -1.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1064   -0.6723   -2.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2411    0.0422   -2.3919 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4317    1.1113   -1.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6456    1.8646   -1.6749 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4565    1.4423   -0.7385 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2930    0.7545   -0.6338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7775   -0.2499   -0.2272 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7689    0.0402    0.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4197   -0.9615    2.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9317   -1.0432    3.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6287   -0.4504    3.7722 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7148    1.8880   -1.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4567    1.4579   -3.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0353    2.4490   -1.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6511    1.7696    0.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8568    2.1391    1.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9854   -0.1710    2.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5349    0.5028    1.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7722   -1.4328    0.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1064   -1.9327    1.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4054    0.2422   -1.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3498   -1.0170   -2.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2442    1.0469   -3.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5172    1.6068   -1.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7779   -1.5260   -1.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2578   -1.7859   -2.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5384   -0.9897    0.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9543   -2.5612   -0.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1029    0.8925    2.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0737    0.2649    3.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9583   -1.5321   -2.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2966    1.7616   -2.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9073    2.5370   -0.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5279    1.0628    0.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1997   -0.1732    2.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8723   -1.9258    2.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8130   -2.1149    4.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6426   -0.5127    4.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0979   -0.1574    4.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  4 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 20 31  1  0
 31 32  2  0
 19 33  1  0
 33 34  1  0
 34 35  1  0
 32  3  1  0
 14  9  1  0
 32 17  1  0
 35 18  1  0
 30 24  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 13 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 16 54  1  0
 25 55  1  0
 28 56  1  0
 28 57  1  0
 30 58  1  0
 33 59  1  0
 33 60  1  0
 34 61  1  0
 34 62  1  0
 35 63  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Amino-N-(7-methoxy-8-(3-morpholinopropoxy)-2,3-dihydroimidazo(1,2-c)quinazolin-4-yl)pyrimidine-5-carboxamide	MeSH
Aliqopa	MeSH

Chemical Formula

C₂₃H₂₈N₈O₄

Average Molecular Weight

480.529

Monoisotopic Molecular Weight

480.223351414

IUPAC Name

2-amino-N-{7-methoxy-8-[3-(morpholin-4-yl)propoxy]-1H,2H,3H,5H-imidazo[1,2-c]quinazolin-5-ylidene}pyrimidine-5-carboxamide

Traditional Name

2-amino-N-{7-methoxy-8-[3-(morpholin-4-yl)propoxy]-1H,2H,3H-imidazo[1,2-c]quinazolin-5-ylidene}pyrimidine-5-carboxamide

CAS Registry Number

Not Available

SMILES

COC1=C(OCCCN2CCOCC2)C=CC2=C3NCCN3C(=NC(=O)C3=CN=C(N)N=C3)N=C12

InChI Identifier

InChI=1S/C23H28N8O4/c1-33-19-17(35-10-2-6-30-8-11-34-12-9-30)4-3-16-18(19)28-23(31-7-5-25-20(16)31)29-21(32)15-13-26-22(24)27-14-15/h3-4,13-14,25H,2,5-12H2,1H3,(H2,24,26,27)

InChI Key

MWYDSXOGIBMAET-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quinazolinamines. These are heterocyclic aromatic compounds containing a quianazoline moiety substituted by one or more amine groups.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazanaphthalenes

Sub Class

Benzodiazines

Direct Parent

Quinazolinamines

Alternative Parents

Substituents

Quinazolinamine
Pyrimidine-5-carboxylic acid or derivatives
Pyrimidinecarboxamide
Imidazopyrimidine
Anisole
Secondary aliphatic/aromatic amine
Aminopyrimidine
Alkyl aryl ether
Benzenoid
Pyrimidine
Oxazinane
Morpholine
Heteroaromatic compound
Tertiary aliphatic amine
Tertiary amine
Amino acid or derivatives
Oxacycle
Azacycle
Secondary amine
Ether
Dialkyl ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.74	ALOGPS
logP	-0.71	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	15.35	ChemAxon
pKa (Strongest Basic)	7.43	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	139.79 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	143.51 m³·mol⁻¹	ChemAxon
Polarizability	51.72 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	243.214	30932474
DeepCCS	[M+Na]+	218.792	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Copanlisib	COC1=C(OCCCN2CCOCC2)C=CC2=C3NCCN3C(=NC(=O)C3=CN=C(N)N=C3)N=C12	5271.9	Standard polar	33892256
Copanlisib	COC1=C(OCCCN2CCOCC2)C=CC2=C3NCCN3C(=NC(=O)C3=CN=C(N)N=C3)N=C12	4377.6	Standard non polar	33892256
Copanlisib	COC1=C(OCCCN2CCOCC2)C=CC2=C3NCCN3C(=NC(=O)C3=CN=C(N)N=C3)N=C12	4859.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Copanlisib,1TMS,isomer #1	COC1=C(OCCCN2CCOCC2)C=CC2=C3NCCN3C(=NC(=O)C3=CN=C(N[Si](C)(C)C)N=C3)N=C12	4655.7	Semi standard non polar	33892256
Copanlisib,1TMS,isomer #1	COC1=C(OCCCN2CCOCC2)C=CC2=C3NCCN3C(=NC(=O)C3=CN=C(N[Si](C)(C)C)N=C3)N=C12	4229.8	Standard non polar	33892256
Copanlisib,1TMS,isomer #1	COC1=C(OCCCN2CCOCC2)C=CC2=C3NCCN3C(=NC(=O)C3=CN=C(N[Si](C)(C)C)N=C3)N=C12	7212.5	Standard polar	33892256
Copanlisib,1TMS,isomer #2	COC1=C(OCCCN2CCOCC2)C=CC2=C3N([Si](C)(C)C)CCN3C(=NC(=O)C3=CN=C(N)N=C3)N=C12	4504.1	Semi standard non polar	33892256
Copanlisib,1TMS,isomer #2	COC1=C(OCCCN2CCOCC2)C=CC2=C3N([Si](C)(C)C)CCN3C(=NC(=O)C3=CN=C(N)N=C3)N=C12	4101.4	Standard non polar	33892256
Copanlisib,1TMS,isomer #2	COC1=C(OCCCN2CCOCC2)C=CC2=C3N([Si](C)(C)C)CCN3C(=NC(=O)C3=CN=C(N)N=C3)N=C12	6882.5	Standard polar	33892256
Copanlisib,2TMS,isomer #1	COC1=C(OCCCN2CCOCC2)C=CC2=C3NCCN3C(=NC(=O)C3=CN=C(N([Si](C)(C)C)[Si](C)(C)C)N=C3)N=C12	4473.5	Semi standard non polar	33892256
Copanlisib,2TMS,isomer #1	COC1=C(OCCCN2CCOCC2)C=CC2=C3NCCN3C(=NC(=O)C3=CN=C(N([Si](C)(C)C)[Si](C)(C)C)N=C3)N=C12	4188.4	Standard non polar	33892256
Copanlisib,2TMS,isomer #1	COC1=C(OCCCN2CCOCC2)C=CC2=C3NCCN3C(=NC(=O)C3=CN=C(N([Si](C)(C)C)[Si](C)(C)C)N=C3)N=C12	6760.5	Standard polar	33892256
Copanlisib,2TMS,isomer #2	COC1=C(OCCCN2CCOCC2)C=CC2=C3N([Si](C)(C)C)CCN3C(=NC(=O)C3=CN=C(N[Si](C)(C)C)N=C3)N=C12	4451.6	Semi standard non polar	33892256
Copanlisib,2TMS,isomer #2	COC1=C(OCCCN2CCOCC2)C=CC2=C3N([Si](C)(C)C)CCN3C(=NC(=O)C3=CN=C(N[Si](C)(C)C)N=C3)N=C12	4205.4	Standard non polar	33892256
Copanlisib,2TMS,isomer #2	COC1=C(OCCCN2CCOCC2)C=CC2=C3N([Si](C)(C)C)CCN3C(=NC(=O)C3=CN=C(N[Si](C)(C)C)N=C3)N=C12	6567.9	Standard polar	33892256
Copanlisib,3TMS,isomer #1	COC1=C(OCCCN2CCOCC2)C=CC2=C3N([Si](C)(C)C)CCN3C(=NC(=O)C3=CN=C(N([Si](C)(C)C)[Si](C)(C)C)N=C3)N=C12	4290.2	Semi standard non polar	33892256
Copanlisib,3TMS,isomer #1	COC1=C(OCCCN2CCOCC2)C=CC2=C3N([Si](C)(C)C)CCN3C(=NC(=O)C3=CN=C(N([Si](C)(C)C)[Si](C)(C)C)N=C3)N=C12	4112.3	Standard non polar	33892256
Copanlisib,3TMS,isomer #1	COC1=C(OCCCN2CCOCC2)C=CC2=C3N([Si](C)(C)C)CCN3C(=NC(=O)C3=CN=C(N([Si](C)(C)C)[Si](C)(C)C)N=C3)N=C12	6015.3	Standard polar	33892256
Copanlisib,1TBDMS,isomer #1	COC1=C(OCCCN2CCOCC2)C=CC2=C3NCCN3C(=NC(=O)C3=CN=C(N[Si](C)(C)C(C)(C)C)N=C3)N=C12	4827.4	Semi standard non polar	33892256
Copanlisib,1TBDMS,isomer #1	COC1=C(OCCCN2CCOCC2)C=CC2=C3NCCN3C(=NC(=O)C3=CN=C(N[Si](C)(C)C(C)(C)C)N=C3)N=C12	4416.3	Standard non polar	33892256
Copanlisib,1TBDMS,isomer #1	COC1=C(OCCCN2CCOCC2)C=CC2=C3NCCN3C(=NC(=O)C3=CN=C(N[Si](C)(C)C(C)(C)C)N=C3)N=C12	7106.1	Standard polar	33892256
Copanlisib,1TBDMS,isomer #2	COC1=C(OCCCN2CCOCC2)C=CC2=C3N([Si](C)(C)C(C)(C)C)CCN3C(=NC(=O)C3=CN=C(N)N=C3)N=C12	4641.8	Semi standard non polar	33892256
Copanlisib,1TBDMS,isomer #2	COC1=C(OCCCN2CCOCC2)C=CC2=C3N([Si](C)(C)C(C)(C)C)CCN3C(=NC(=O)C3=CN=C(N)N=C3)N=C12	4266.0	Standard non polar	33892256
Copanlisib,1TBDMS,isomer #2	COC1=C(OCCCN2CCOCC2)C=CC2=C3N([Si](C)(C)C(C)(C)C)CCN3C(=NC(=O)C3=CN=C(N)N=C3)N=C12	6907.9	Standard polar	33892256
Copanlisib,2TBDMS,isomer #1	COC1=C(OCCCN2CCOCC2)C=CC2=C3NCCN3C(=NC(=O)C3=CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C3)N=C12	4845.6	Semi standard non polar	33892256
Copanlisib,2TBDMS,isomer #1	COC1=C(OCCCN2CCOCC2)C=CC2=C3NCCN3C(=NC(=O)C3=CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C3)N=C12	4531.7	Standard non polar	33892256
Copanlisib,2TBDMS,isomer #1	COC1=C(OCCCN2CCOCC2)C=CC2=C3NCCN3C(=NC(=O)C3=CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C3)N=C12	6603.9	Standard polar	33892256
Copanlisib,2TBDMS,isomer #2	COC1=C(OCCCN2CCOCC2)C=CC2=C3N([Si](C)(C)C(C)(C)C)CCN3C(=NC(=O)C3=CN=C(N[Si](C)(C)C(C)(C)C)N=C3)N=C12	4760.4	Semi standard non polar	33892256
Copanlisib,2TBDMS,isomer #2	COC1=C(OCCCN2CCOCC2)C=CC2=C3N([Si](C)(C)C(C)(C)C)CCN3C(=NC(=O)C3=CN=C(N[Si](C)(C)C(C)(C)C)N=C3)N=C12	4519.9	Standard non polar	33892256
Copanlisib,2TBDMS,isomer #2	COC1=C(OCCCN2CCOCC2)C=CC2=C3N([Si](C)(C)C(C)(C)C)CCN3C(=NC(=O)C3=CN=C(N[Si](C)(C)C(C)(C)C)N=C3)N=C12	6506.8	Standard polar	33892256
Copanlisib,3TBDMS,isomer #1	COC1=C(OCCCN2CCOCC2)C=CC2=C3N([Si](C)(C)C(C)(C)C)CCN3C(=NC(=O)C3=CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C3)N=C12	4816.4	Semi standard non polar	33892256
Copanlisib,3TBDMS,isomer #1	COC1=C(OCCCN2CCOCC2)C=CC2=C3N([Si](C)(C)C(C)(C)C)CCN3C(=NC(=O)C3=CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C3)N=C12	4581.6	Standard non polar	33892256
Copanlisib,3TBDMS,isomer #1	COC1=C(OCCCN2CCOCC2)C=CC2=C3N([Si](C)(C)C(C)(C)C)CCN3C(=NC(=O)C3=CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C3)N=C12	5928.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Copanlisib GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f79-8608900000-456e8fd8768277195790	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Copanlisib GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Copanlisib 10V, Positive-QTOF	splash10-001i-0000900000-bb470e96de77d08e8eb8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Copanlisib 20V, Positive-QTOF	splash10-001i-0201900000-859314020dc20d6b6bb2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Copanlisib 40V, Positive-QTOF	splash10-0udi-5809600000-0505a12b4ecc7661f360	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Copanlisib 10V, Negative-QTOF	splash10-004i-0000900000-c0114128723da8f68a98	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Copanlisib 20V, Negative-QTOF	splash10-004i-0001900000-03038c77db8c69346a03	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Copanlisib 40V, Negative-QTOF	splash10-0f9l-3119500000-67e7f7db53f2c236c17b	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

107563481

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

135565596

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Copanlisib (HMDB0250446)

MOL for HMDB0250446 (Copanlisib)

3D MOL for HMDB0250446 (Copanlisib)

3D SDF for HMDB0250446 (Copanlisib)

3D-SDF for HMDB0250446 (Copanlisib)

PDB for HMDB0250446 (Copanlisib)

3D PDB for HMDB0250446 (Copanlisib)

SMILES for HMDB0250446 (Copanlisib)

INCHI for HMDB0250446 (Copanlisib)

Structure for HMDB0250446 (Copanlisib)

3D Structure for HMDB0250446 (Copanlisib)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra