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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 19:55:31 UTC

Update Date

2021-09-24 19:55:32 UTC

HMDB ID

HMDB0304849

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Vericiguat

Description

vericiguat, also known as bay-1021189 or MK-1242, belongs to the class of organic compounds known as pyrazolopyridines. Pyrazolopyridines are compounds containing a pyrazolopyridine skeleton, which consists of a pyrazole fused to a pyridine. Pyrazole is 5-membered ring consisting of three carbon atoms and two adjacent nitrogen centers. Pyridine is a 6-membered ring with four carbon and one nitrogen atoms. Based on a literature review a significant number of articles have been published on vericiguat.

Structure

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


  Mrv1652309242121562D          

 31 34  0  0  0  0            999 V2000
   -3.0321    4.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2252    4.0641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9702    3.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5223    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1633    3.1080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9083    2.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014    2.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4507    2.7649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536    1.3672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054    0.9256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604    1.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673    1.8818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054   -2.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604   -3.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673   -3.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8194   -2.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5644   -1.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7575   -1.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5025   -0.9238    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.1271    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 N   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
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  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
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  2  0  0  0  0
 14 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 25 31  1  0  0  0  0
M  END

HMDB0304849
     RDKit          3D
Vericiguat
 47 50  0  0  0  0  0  0  0  0999 V2000
    8.3152   -0.7006   -0.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0742   -1.0853   -1.0554 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8619   -0.6471   -0.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0106    0.0880    0.5208 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6265   -1.0250   -0.9856 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3387   -0.6916   -0.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9683    0.4676    0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8967    1.5204    0.2714 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6673    0.6347    0.4721 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7320   -0.2848    0.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6302   -0.0822    0.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6560   -0.9451    0.5865 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7644   -0.4379    1.1018 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0873   -1.0284    1.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8741   -0.6707   -0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8548    0.2870    0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5860    0.6214   -1.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3501    0.0083   -2.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3724   -0.9525   -2.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6479   -1.2785   -1.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6907   -2.2343   -1.3907 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4424    0.7968    1.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1723    1.7474    2.2102 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6034    2.9080    2.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2683    3.1900    2.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7597    4.3750    2.8044 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4914    2.2319    1.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1054    1.0560    1.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0912   -1.4189   -0.3328 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3303   -1.6580   -0.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6513   -2.8828   -1.4047 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9563   -1.6014   -0.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1520   -0.2785    0.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8358    0.0751   -1.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6632   -1.6740   -1.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0872    1.8490    1.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3917    1.9843   -0.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6284   -0.6653    2.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9650   -2.1231    1.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0707    0.8014    0.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3492    1.3871   -0.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9698    0.3250   -3.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2056   -1.4196   -3.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2017    3.6765    3.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5445    2.4182    1.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4922   -3.0307   -2.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0605   -3.6332   -0.8010 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
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 13 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 10 29  1  0
 29 30  2  0
 30 31  1  0
 30  6  1  0
 28 11  1  0
 20 15  1  0
 28 22  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  5 35  1  0
  8 36  1  0
  8 37  1  0
 14 38  1  0
 14 39  1  0
 16 40  1  0
 17 41  1  0
 18 42  1  0
 19 43  1  0
 24 44  1  0
 27 45  1  0
 31 46  1  0
 31 47  1  0
M  END


  Mrv1652309242121562D          

 31 34  0  0  0  0            999 V2000
   -3.0321    4.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2252    4.0641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9702    3.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5223    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1633    3.1080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9083    2.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014    2.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4507    2.7649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536    1.3672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054    0.9256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604    1.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673    1.8818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054   -2.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604   -3.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673   -3.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8194   -2.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5644   -1.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7575   -1.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5025   -0.9238    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.1271    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 N   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
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  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
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  2  0  0  0  0
 14 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 25 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304849

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)NC1=C(N)N=C(N=C1N)C1=NN(CC2=CC=CC=C2F)C2=C1C=C(F)C=N2

> <INCHI_IDENTIFIER>
InChI=1S/C19H16F2N8O2/c1-31-19(30)25-14-15(22)26-17(27-16(14)23)13-11-6-10(20)7-24-18(11)29(28-13)8-9-4-2-3-5-12(9)21/h2-7H,8H2,1H3,(H,25,30)(H4,22,23,26,27)

> <INCHI_KEY>
QZFHIXARHDBPBY-UHFFFAOYSA-N

> <FORMULA>
C19H16F2N8O2

> <MOLECULAR_WEIGHT>
426.388

> <EXACT_MASS>
426.136428113

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
40.607554310671205

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl N-(4,6-diamino-2-{5-fluoro-1-[(2-fluorophenyl)methyl]-1H-pyrazolo[3,4-b]pyridin-3-yl}pyrimidin-5-yl)carbamate

> <ALOGPS_LOGP>
2.50

> <JCHEM_LOGP>
2.9918569329999993

> <ALOGPS_LOGS>
-4.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.841788106122804

> <JCHEM_PKA_STRONGEST_BASIC>
3.5273531776929907

> <JCHEM_POLAR_SURFACE_AREA>
146.86

> <JCHEM_REFRACTIVITY>
132.348

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl N-(4,6-diamino-2-{5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl}pyrimidin-5-yl)carbamate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304849
     RDKit          3D
Vericiguat
 47 50  0  0  0  0  0  0  0  0999 V2000
    8.3152   -0.7006   -0.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0742   -1.0853   -1.0554 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8619   -0.6471   -0.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0106    0.0880    0.5208 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6265   -1.0250   -0.9856 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3387   -0.6916   -0.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9683    0.4676    0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8967    1.5204    0.2714 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6673    0.6347    0.4721 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7320   -0.2848    0.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6302   -0.0822    0.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6560   -0.9451    0.5865 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7644   -0.4379    1.1018 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0873   -1.0284    1.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8741   -0.6707   -0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8548    0.2870    0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5860    0.6214   -1.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3501    0.0083   -2.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3724   -0.9525   -2.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6479   -1.2785   -1.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6907   -2.2343   -1.3907 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4424    0.7968    1.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1723    1.7474    2.2102 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6034    2.9080    2.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2683    3.1900    2.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7597    4.3750    2.8044 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4914    2.2319    1.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1054    1.0560    1.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0912   -1.4189   -0.3328 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3303   -1.6580   -0.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6513   -2.8828   -1.4047 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9563   -1.6014   -0.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1520   -0.2785    0.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8358    0.0751   -1.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6632   -1.6740   -1.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0872    1.8490    1.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3917    1.9843   -0.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6284   -0.6653    2.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9650   -2.1231    1.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0707    0.8014    0.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3492    1.3871   -0.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9698    0.3250   -3.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2056   -1.4196   -3.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2017    3.6765    3.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5445    2.4182    1.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4922   -3.0307   -2.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0605   -3.6332   -0.8010 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
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 13 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 10 29  1  0
 29 30  2  0
 30 31  1  0
 30  6  1  0
 28 11  1  0
 20 15  1  0
 28 22  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  5 35  1  0
  8 36  1  0
  8 37  1  0
 14 38  1  0
 14 39  1  0
 16 40  1  0
 17 41  1  0
 18 42  1  0
 19 43  1  0
 24 44  1  0
 27 45  1  0
 31 46  1  0
 31 47  1  0
M  END

HEADER    PROTEIN                                 24-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-SEP-21         0                                  
HETATM    1  C   UNK     0      -5.660   7.907   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.154   7.586   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -3.678   6.122   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -4.708   4.977   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0      -2.171   5.802   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -1.696   4.337   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.189   4.017   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       0.841   5.161   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0       0.287   2.552   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -0.744   1.408   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -2.250   1.728   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -2.726   3.192   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      -4.232   3.513   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -0.268  -0.057   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      -1.173  -1.303   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0      -0.268  -2.549   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      -0.744  -4.013   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.250  -4.334   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.726  -5.798   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.232  -6.118   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.263  -4.974   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.787  -3.509   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.281  -3.189   0.000  0.00  0.00           C+0
HETATM   24  F   UNK     0      -2.805  -1.724   0.000  0.00  0.00           F+0
HETATM   25  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   29  F   UNK     0       5.198   0.237   0.000  0.00  0.00           F+0
HETATM   30  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0       2.530  -2.843   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   12                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11    6   13                                                  
CONECT   13   12                                                            
CONECT   14   10   15   26                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   25                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   18   24                                                  
CONECT   24   23                                                            
CONECT   25   16   26   31                                                  
CONECT   26   25   14   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   25                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    HMDB0304849
HETATM    1  C1  UNL     1       8.315  -0.701  -0.531  1.00  0.00           C  
HETATM    2  O1  UNL     1       7.074  -1.085  -1.055  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.862  -0.647  -0.471  1.00  0.00           C  
HETATM    4  O2  UNL     1       6.011   0.088   0.521  1.00  0.00           O  
HETATM    5  N1  UNL     1       4.626  -1.025  -0.986  1.00  0.00           N  
HETATM    6  C3  UNL     1       3.339  -0.692  -0.563  1.00  0.00           C  
HETATM    7  C4  UNL     1       2.968   0.468   0.066  1.00  0.00           C  
HETATM    8  N2  UNL     1       3.897   1.520   0.271  1.00  0.00           N  
HETATM    9  N3  UNL     1       1.667   0.635   0.472  1.00  0.00           N  
HETATM   10  C5  UNL     1       0.732  -0.285   0.283  1.00  0.00           C  
HETATM   11  C6  UNL     1      -0.630  -0.082   0.723  1.00  0.00           C  
HETATM   12  N4  UNL     1      -1.656  -0.945   0.587  1.00  0.00           N  
HETATM   13  N5  UNL     1      -2.764  -0.438   1.102  1.00  0.00           N  
HETATM   14  C7  UNL     1      -4.087  -1.028   1.169  1.00  0.00           C  
HETATM   15  C8  UNL     1      -4.874  -0.671  -0.038  1.00  0.00           C  
HETATM   16  C9  UNL     1      -5.855   0.287   0.040  1.00  0.00           C  
HETATM   17  C10 UNL     1      -6.586   0.621  -1.073  1.00  0.00           C  
HETATM   18  C11 UNL     1      -6.350   0.008  -2.273  1.00  0.00           C  
HETATM   19  C12 UNL     1      -5.372  -0.953  -2.369  1.00  0.00           C  
HETATM   20  C13 UNL     1      -4.648  -1.278  -1.249  1.00  0.00           C  
HETATM   21  F1  UNL     1      -3.691  -2.234  -1.391  1.00  0.00           F  
HETATM   22  C14 UNL     1      -2.442   0.797   1.588  1.00  0.00           C  
HETATM   23  N6  UNL     1      -3.172   1.747   2.210  1.00  0.00           N  
HETATM   24  C15 UNL     1      -2.603   2.908   2.599  1.00  0.00           C  
HETATM   25  C16 UNL     1      -1.268   3.190   2.389  1.00  0.00           C  
HETATM   26  F2  UNL     1      -0.760   4.375   2.804  1.00  0.00           F  
HETATM   27  C17 UNL     1      -0.491   2.232   1.751  1.00  0.00           C  
HETATM   28  C18 UNL     1      -1.105   1.056   1.367  1.00  0.00           C  
HETATM   29  N7  UNL     1       1.091  -1.419  -0.333  1.00  0.00           N  
HETATM   30  C19 UNL     1       2.330  -1.658  -0.756  1.00  0.00           C  
HETATM   31  N8  UNL     1       2.651  -2.883  -1.405  1.00  0.00           N  
HETATM   32  H1  UNL     1       8.956  -1.601  -0.441  1.00  0.00           H  
HETATM   33  H2  UNL     1       8.152  -0.278   0.491  1.00  0.00           H  
HETATM   34  H3  UNL     1       8.836   0.075  -1.123  1.00  0.00           H  
HETATM   35  H4  UNL     1       4.663  -1.674  -1.851  1.00  0.00           H  
HETATM   36  H5  UNL     1       4.087   1.849   1.240  1.00  0.00           H  
HETATM   37  H6  UNL     1       4.392   1.984  -0.519  1.00  0.00           H  
HETATM   38  H7  UNL     1      -4.628  -0.665   2.071  1.00  0.00           H  
HETATM   39  H8  UNL     1      -3.965  -2.123   1.283  1.00  0.00           H  
HETATM   40  H9  UNL     1      -6.071   0.801   0.994  1.00  0.00           H  
HETATM   41  H10 UNL     1      -7.349   1.387  -0.951  1.00  0.00           H  
HETATM   42  H11 UNL     1      -6.970   0.325  -3.114  1.00  0.00           H  
HETATM   43  H12 UNL     1      -5.206  -1.420  -3.321  1.00  0.00           H  
HETATM   44  H13 UNL     1      -3.202   3.677   3.105  1.00  0.00           H  
HETATM   45  H14 UNL     1       0.545   2.418   1.573  1.00  0.00           H  
HETATM   46  H15 UNL     1       2.492  -3.031  -2.415  1.00  0.00           H  
HETATM   47  H16 UNL     1       3.061  -3.633  -0.801  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6   35
CONECT    6    7    7   30
CONECT    7    8    9
CONECT    8   36   37
CONECT    9   10   10
CONECT   10   11   29
CONECT   11   12   12   28
CONECT   12   13
CONECT   13   14   22
CONECT   14   15   38   39
CONECT   15   16   16   20
CONECT   16   17   40
CONECT   17   18   18   41
CONECT   18   19   42
CONECT   19   20   20   43
CONECT   20   21
CONECT   22   23   23   28
CONECT   23   24
CONECT   24   25   25   44
CONECT   25   26   27
CONECT   27   28   28   45
CONECT   29   30   30
CONECT   30   31
CONECT   31   46   47
END

HMDB0304849
     RDKit          3D
Vericiguat
 47 50  0  0  0  0  0  0  0  0999 V2000
    8.3152   -0.7006   -0.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0742   -1.0853   -1.0554 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8619   -0.6471   -0.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0106    0.0880    0.5208 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6265   -1.0250   -0.9856 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3387   -0.6916   -0.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9683    0.4676    0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8967    1.5204    0.2714 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6673    0.6347    0.4721 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7320   -0.2848    0.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6302   -0.0822    0.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6560   -0.9451    0.5865 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7644   -0.4379    1.1018 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0873   -1.0284    1.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8741   -0.6707   -0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8548    0.2870    0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5860    0.6214   -1.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3501    0.0083   -2.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3724   -0.9525   -2.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6479   -1.2785   -1.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6907   -2.2343   -1.3907 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4424    0.7968    1.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1723    1.7474    2.2102 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6034    2.9080    2.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2683    3.1900    2.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7597    4.3750    2.8044 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4914    2.2319    1.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1054    1.0560    1.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0912   -1.4189   -0.3328 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3303   -1.6580   -0.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6513   -2.8828   -1.4047 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9563   -1.6014   -0.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1520   -0.2785    0.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8358    0.0751   -1.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6632   -1.6740   -1.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0872    1.8490    1.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3917    1.9843   -0.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6284   -0.6653    2.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9650   -2.1231    1.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0707    0.8014    0.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3492    1.3871   -0.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9698    0.3250   -3.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2056   -1.4196   -3.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2017    3.6765    3.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5445    2.4182    1.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4922   -3.0307   -2.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0605   -3.6332   -0.8010 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
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 13 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 10 29  1  0
 29 30  2  0
 30 31  1  0
 30  6  1  0
 28 11  1  0
 20 15  1  0
 28 22  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  5 35  1  0
  8 36  1  0
  8 37  1  0
 14 38  1  0
 14 39  1  0
 16 40  1  0
 17 41  1  0
 18 42  1  0
 19 43  1  0
 24 44  1  0
 27 45  1  0
 31 46  1  0
 31 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
BAY-1021189	ChEBI
BAY1021189	ChEBI
Methyl N-[4,6-diamino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate	ChEBI
MK-1242	ChEBI
Vericiguatum	ChEBI
Methyl N-[4,6-diamino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamic acid	Generator
Verquvo	MeSH

Chemical Formula

C₁₉H₁₆F₂N₈O₂

Average Molecular Weight

426.388

Monoisotopic Molecular Weight

426.136428113

IUPAC Name

methyl N-(4,6-diamino-2-{5-fluoro-1-[(2-fluorophenyl)methyl]-1H-pyrazolo[3,4-b]pyridin-3-yl}pyrimidin-5-yl)carbamate

Traditional Name

methyl N-(4,6-diamino-2-{5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl}pyrimidin-5-yl)carbamate

CAS Registry Number

Not Available

SMILES

COC(=O)NC1=C(N)N=C(N=C1N)C1=NN(CC2=CC=CC=C2F)C2=C1C=C(F)C=N2

InChI Identifier

InChI=1S/C19H16F2N8O2/c1-31-19(30)25-14-15(22)26-17(27-16(14)23)13-11-6-10(20)7-24-18(11)29(28-13)8-9-4-2-3-5-12(9)21/h2-7H,8H2,1H3,(H,25,30)(H4,22,23,26,27)

InChI Key

QZFHIXARHDBPBY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrazolopyridines. Pyrazolopyridines are compounds containing a pyrazolopyridine skeleton, which consists of a pyrazole fused to a pyridine. Pyrazole is 5-membered ring consisting of three carbon atoms and two adjacent nitrogen centers. Pyridine is a 6-membered ring with four carbon and one nitrogen atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrazolopyridines

Sub Class

Not Available

Direct Parent

Pyrazolopyridines

Alternative Parents

Substituents

Pyrazolopyridine
Aminopyrimidine
Fluorobenzene
Halobenzene
Aryl fluoride
Aryl halide
Imidolactam
Benzenoid
Pyrimidine
Pyridine
Monocyclic benzene moiety
Azole
Heteroaromatic compound
Carbamic acid ester
Pyrazole
Azacycle
Amine
Organofluoride
Organohalogen compound
Organonitrogen compound
Organooxygen compound
Carbonyl group
Primary amine
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

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	2.5	ALOGPS
logP	2.99	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	11.84	ChemAxon
pKa (Strongest Basic)	3.53	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	146.86 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	132.35 m³·mol⁻¹	ChemAxon
Polarizability	40.61 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	196.441	32859911
AllCCS	[M+H-H2O]+	194.01	32859911
AllCCS	[M+Na]+	199.314	32859911
AllCCS	[M+NH4]+	198.676	32859911
AllCCS	[M-H]-	194.665	32859911
AllCCS	[M+Na-2H]-	194.436	32859911
AllCCS	[M+HCOO]-	194.332	32859911
DeepCCS	[M+H]+	195.863	30932474
DeepCCS	[M-H]-	193.505	30932474
DeepCCS	[M-2H]-	227.18	30932474
DeepCCS	[M+Na]+	202.333	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Vericiguat,1TMS,isomer #1	COC(=O)NC1=C(N)N=C(C2=NN(CC3=CC=CC=C3F)C3=NC=C(F)C=C23)N=C1N[Si](C)(C)C	3679.5	Semi standard non polar	33892256
Vericiguat,1TMS,isomer #1	COC(=O)NC1=C(N)N=C(C2=NN(CC3=CC=CC=C3F)C3=NC=C(F)C=C23)N=C1N[Si](C)(C)C	3192.6	Standard non polar	33892256
Vericiguat,1TMS,isomer #1	COC(=O)NC1=C(N)N=C(C2=NN(CC3=CC=CC=C3F)C3=NC=C(F)C=C23)N=C1N[Si](C)(C)C	5941.5	Standard polar	33892256
Vericiguat,1TMS,isomer #2	COC(=O)N(C1=C(N)N=C(C2=NN(CC3=CC=CC=C3F)C3=NC=C(F)C=C23)N=C1N)[Si](C)(C)C	3596.9	Semi standard non polar	33892256
Vericiguat,1TMS,isomer #2	COC(=O)N(C1=C(N)N=C(C2=NN(CC3=CC=CC=C3F)C3=NC=C(F)C=C23)N=C1N)[Si](C)(C)C	3110.8	Standard non polar	33892256
Vericiguat,1TMS,isomer #2	COC(=O)N(C1=C(N)N=C(C2=NN(CC3=CC=CC=C3F)C3=NC=C(F)C=C23)N=C1N)[Si](C)(C)C	5610.2	Standard polar	33892256
Vericiguat,2TMS,isomer #1	COC(=O)NC1=C(N[Si](C)(C)C)N=C(C2=NN(CC3=CC=CC=C3F)C3=NC=C(F)C=C23)N=C1N[Si](C)(C)C	3701.7	Semi standard non polar	33892256
Vericiguat,2TMS,isomer #1	COC(=O)NC1=C(N[Si](C)(C)C)N=C(C2=NN(CC3=CC=CC=C3F)C3=NC=C(F)C=C23)N=C1N[Si](C)(C)C	3273.2	Standard non polar	33892256
Vericiguat,2TMS,isomer #1	COC(=O)NC1=C(N[Si](C)(C)C)N=C(C2=NN(CC3=CC=CC=C3F)C3=NC=C(F)C=C23)N=C1N[Si](C)(C)C	5285.3	Standard polar	33892256
Vericiguat,2TMS,isomer #2	COC(=O)N(C1=C(N)N=C(C2=NN(CC3=CC=CC=C3F)C3=NC=C(F)C=C23)N=C1N[Si](C)(C)C)[Si](C)(C)C	3636.2	Semi standard non polar	33892256
Vericiguat,2TMS,isomer #2	COC(=O)N(C1=C(N)N=C(C2=NN(CC3=CC=CC=C3F)C3=NC=C(F)C=C23)N=C1N[Si](C)(C)C)[Si](C)(C)C	3083.4	Standard non polar	33892256
Vericiguat,2TMS,isomer #2	COC(=O)N(C1=C(N)N=C(C2=NN(CC3=CC=CC=C3F)C3=NC=C(F)C=C23)N=C1N[Si](C)(C)C)[Si](C)(C)C	5086.4	Standard polar	33892256
Vericiguat,2TMS,isomer #3	COC(=O)NC1=C(N)N=C(C2=NN(CC3=CC=CC=C3F)C3=NC=C(F)C=C23)N=C1N([Si](C)(C)C)[Si](C)(C)C	3604.4	Semi standard non polar	33892256
Vericiguat,2TMS,isomer #3	COC(=O)NC1=C(N)N=C(C2=NN(CC3=CC=CC=C3F)C3=NC=C(F)C=C23)N=C1N([Si](C)(C)C)[Si](C)(C)C	3332.9	Standard non polar	33892256
Vericiguat,2TMS,isomer #3	COC(=O)NC1=C(N)N=C(C2=NN(CC3=CC=CC=C3F)C3=NC=C(F)C=C23)N=C1N([Si](C)(C)C)[Si](C)(C)C	5619.0	Standard polar	33892256
Vericiguat,3TMS,isomer #1	COC(=O)N(C1=C(N[Si](C)(C)C)N=C(C2=NN(CC3=CC=CC=C3F)C3=NC=C(F)C=C23)N=C1N[Si](C)(C)C)[Si](C)(C)C	3705.3	Semi standard non polar	33892256
Vericiguat,3TMS,isomer #1	COC(=O)N(C1=C(N[Si](C)(C)C)N=C(C2=NN(CC3=CC=CC=C3F)C3=NC=C(F)C=C23)N=C1N[Si](C)(C)C)[Si](C)(C)C	3166.8	Standard non polar	33892256
Vericiguat,3TMS,isomer #1	COC(=O)N(C1=C(N[Si](C)(C)C)N=C(C2=NN(CC3=CC=CC=C3F)C3=NC=C(F)C=C23)N=C1N[Si](C)(C)C)[Si](C)(C)C	4640.2	Standard polar	33892256
Vericiguat,3TMS,isomer #2	COC(=O)NC1=C(N[Si](C)(C)C)N=C(C2=NN(CC3=CC=CC=C3F)C3=NC=C(F)C=C23)N=C1N([Si](C)(C)C)[Si](C)(C)C	3659.6	Semi standard non polar	33892256
Vericiguat,3TMS,isomer #2	COC(=O)NC1=C(N[Si](C)(C)C)N=C(C2=NN(CC3=CC=CC=C3F)C3=NC=C(F)C=C23)N=C1N([Si](C)(C)C)[Si](C)(C)C	3390.1	Standard non polar	33892256
Vericiguat,3TMS,isomer #2	COC(=O)NC1=C(N[Si](C)(C)C)N=C(C2=NN(CC3=CC=CC=C3F)C3=NC=C(F)C=C23)N=C1N([Si](C)(C)C)[Si](C)(C)C	4954.1	Standard polar	33892256
Vericiguat,3TMS,isomer #3	COC(=O)N(C1=C(N)N=C(C2=NN(CC3=CC=CC=C3F)C3=NC=C(F)C=C23)N=C1N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3610.4	Semi standard non polar	33892256
Vericiguat,3TMS,isomer #3	COC(=O)N(C1=C(N)N=C(C2=NN(CC3=CC=CC=C3F)C3=NC=C(F)C=C23)N=C1N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3186.8	Standard non polar	33892256
Vericiguat,3TMS,isomer #3	COC(=O)N(C1=C(N)N=C(C2=NN(CC3=CC=CC=C3F)C3=NC=C(F)C=C23)N=C1N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4856.9	Standard polar	33892256
Vericiguat,4TMS,isomer #1	COC(=O)N(C1=C(N[Si](C)(C)C)N=C(C2=NN(CC3=CC=CC=C3F)C3=NC=C(F)C=C23)N=C1N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3688.3	Semi standard non polar	33892256
Vericiguat,4TMS,isomer #1	COC(=O)N(C1=C(N[Si](C)(C)C)N=C(C2=NN(CC3=CC=CC=C3F)C3=NC=C(F)C=C23)N=C1N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3272.6	Standard non polar	33892256
Vericiguat,4TMS,isomer #1	COC(=O)N(C1=C(N[Si](C)(C)C)N=C(C2=NN(CC3=CC=CC=C3F)C3=NC=C(F)C=C23)N=C1N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4381.7	Standard polar	33892256
Vericiguat,4TMS,isomer #2	COC(=O)NC1=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(C2=NN(CC3=CC=CC=C3F)C3=NC=C(F)C=C23)N=C1N([Si](C)(C)C)[Si](C)(C)C	3666.3	Semi standard non polar	33892256
Vericiguat,4TMS,isomer #2	COC(=O)NC1=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(C2=NN(CC3=CC=CC=C3F)C3=NC=C(F)C=C23)N=C1N([Si](C)(C)C)[Si](C)(C)C	3493.8	Standard non polar	33892256
Vericiguat,4TMS,isomer #2	COC(=O)NC1=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(C2=NN(CC3=CC=CC=C3F)C3=NC=C(F)C=C23)N=C1N([Si](C)(C)C)[Si](C)(C)C	4633.8	Standard polar	33892256
Vericiguat,5TMS,isomer #1	COC(=O)N(C1=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(C2=NN(CC3=CC=CC=C3F)C3=NC=C(F)C=C23)N=C1N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3722.8	Semi standard non polar	33892256
Vericiguat,5TMS,isomer #1	COC(=O)N(C1=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(C2=NN(CC3=CC=CC=C3F)C3=NC=C(F)C=C23)N=C1N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3422.7	Standard non polar	33892256
Vericiguat,5TMS,isomer #1	COC(=O)N(C1=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(C2=NN(CC3=CC=CC=C3F)C3=NC=C(F)C=C23)N=C1N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4129.0	Standard polar	33892256
Vericiguat,1TBDMS,isomer #1	COC(=O)NC1=C(N)N=C(C2=NN(CC3=CC=CC=C3F)C3=NC=C(F)C=C23)N=C1N[Si](C)(C)C(C)(C)C	3865.3	Semi standard non polar	33892256
Vericiguat,1TBDMS,isomer #1	COC(=O)NC1=C(N)N=C(C2=NN(CC3=CC=CC=C3F)C3=NC=C(F)C=C23)N=C1N[Si](C)(C)C(C)(C)C	3423.4	Standard non polar	33892256
Vericiguat,1TBDMS,isomer #1	COC(=O)NC1=C(N)N=C(C2=NN(CC3=CC=CC=C3F)C3=NC=C(F)C=C23)N=C1N[Si](C)(C)C(C)(C)C	5868.5	Standard polar	33892256
Vericiguat,1TBDMS,isomer #2	COC(=O)N(C1=C(N)N=C(C2=NN(CC3=CC=CC=C3F)C3=NC=C(F)C=C23)N=C1N)[Si](C)(C)C(C)(C)C	3784.1	Semi standard non polar	33892256
Vericiguat,1TBDMS,isomer #2	COC(=O)N(C1=C(N)N=C(C2=NN(CC3=CC=CC=C3F)C3=NC=C(F)C=C23)N=C1N)[Si](C)(C)C(C)(C)C	3300.2	Standard non polar	33892256
Vericiguat,1TBDMS,isomer #2	COC(=O)N(C1=C(N)N=C(C2=NN(CC3=CC=CC=C3F)C3=NC=C(F)C=C23)N=C1N)[Si](C)(C)C(C)(C)C	5572.4	Standard polar	33892256
Vericiguat,2TBDMS,isomer #1	COC(=O)NC1=C(N[Si](C)(C)C(C)(C)C)N=C(C2=NN(CC3=CC=CC=C3F)C3=NC=C(F)C=C23)N=C1N[Si](C)(C)C(C)(C)C	3999.8	Semi standard non polar	33892256
Vericiguat,2TBDMS,isomer #1	COC(=O)NC1=C(N[Si](C)(C)C(C)(C)C)N=C(C2=NN(CC3=CC=CC=C3F)C3=NC=C(F)C=C23)N=C1N[Si](C)(C)C(C)(C)C	3680.7	Standard non polar	33892256
Vericiguat,2TBDMS,isomer #1	COC(=O)NC1=C(N[Si](C)(C)C(C)(C)C)N=C(C2=NN(CC3=CC=CC=C3F)C3=NC=C(F)C=C23)N=C1N[Si](C)(C)C(C)(C)C	5248.0	Standard polar	33892256
Vericiguat,2TBDMS,isomer #2	COC(=O)N(C1=C(N)N=C(C2=NN(CC3=CC=CC=C3F)C3=NC=C(F)C=C23)N=C1N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3923.3	Semi standard non polar	33892256
Vericiguat,2TBDMS,isomer #2	COC(=O)N(C1=C(N)N=C(C2=NN(CC3=CC=CC=C3F)C3=NC=C(F)C=C23)N=C1N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3490.0	Standard non polar	33892256
Vericiguat,2TBDMS,isomer #2	COC(=O)N(C1=C(N)N=C(C2=NN(CC3=CC=CC=C3F)C3=NC=C(F)C=C23)N=C1N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5100.3	Standard polar	33892256
Vericiguat,2TBDMS,isomer #3	COC(=O)NC1=C(N)N=C(C2=NN(CC3=CC=CC=C3F)C3=NC=C(F)C=C23)N=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3941.7	Semi standard non polar	33892256
Vericiguat,2TBDMS,isomer #3	COC(=O)NC1=C(N)N=C(C2=NN(CC3=CC=CC=C3F)C3=NC=C(F)C=C23)N=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3704.5	Standard non polar	33892256
Vericiguat,2TBDMS,isomer #3	COC(=O)NC1=C(N)N=C(C2=NN(CC3=CC=CC=C3F)C3=NC=C(F)C=C23)N=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5538.1	Standard polar	33892256
Vericiguat,3TBDMS,isomer #1	COC(=O)N(C1=C(N[Si](C)(C)C(C)(C)C)N=C(C2=NN(CC3=CC=CC=C3F)C3=NC=C(F)C=C23)N=C1N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4101.9	Semi standard non polar	33892256
Vericiguat,3TBDMS,isomer #1	COC(=O)N(C1=C(N[Si](C)(C)C(C)(C)C)N=C(C2=NN(CC3=CC=CC=C3F)C3=NC=C(F)C=C23)N=C1N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3779.4	Standard non polar	33892256
Vericiguat,3TBDMS,isomer #1	COC(=O)N(C1=C(N[Si](C)(C)C(C)(C)C)N=C(C2=NN(CC3=CC=CC=C3F)C3=NC=C(F)C=C23)N=C1N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4763.5	Standard polar	33892256
Vericiguat,3TBDMS,isomer #2	COC(=O)NC1=C(N[Si](C)(C)C(C)(C)C)N=C(C2=NN(CC3=CC=CC=C3F)C3=NC=C(F)C=C23)N=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4117.7	Semi standard non polar	33892256
Vericiguat,3TBDMS,isomer #2	COC(=O)NC1=C(N[Si](C)(C)C(C)(C)C)N=C(C2=NN(CC3=CC=CC=C3F)C3=NC=C(F)C=C23)N=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3929.4	Standard non polar	33892256
Vericiguat,3TBDMS,isomer #2	COC(=O)NC1=C(N[Si](C)(C)C(C)(C)C)N=C(C2=NN(CC3=CC=CC=C3F)C3=NC=C(F)C=C23)N=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4975.4	Standard polar	33892256
Vericiguat,3TBDMS,isomer #3	COC(=O)N(C1=C(N)N=C(C2=NN(CC3=CC=CC=C3F)C3=NC=C(F)C=C23)N=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4041.3	Semi standard non polar	33892256
Vericiguat,3TBDMS,isomer #3	COC(=O)N(C1=C(N)N=C(C2=NN(CC3=CC=CC=C3F)C3=NC=C(F)C=C23)N=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3749.7	Standard non polar	33892256
Vericiguat,3TBDMS,isomer #3	COC(=O)N(C1=C(N)N=C(C2=NN(CC3=CC=CC=C3F)C3=NC=C(F)C=C23)N=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4917.8	Standard polar	33892256
Vericiguat,4TBDMS,isomer #1	COC(=O)N(C1=C(N[Si](C)(C)C(C)(C)C)N=C(C2=NN(CC3=CC=CC=C3F)C3=NC=C(F)C=C23)N=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4243.7	Semi standard non polar	33892256
Vericiguat,4TBDMS,isomer #1	COC(=O)N(C1=C(N[Si](C)(C)C(C)(C)C)N=C(C2=NN(CC3=CC=CC=C3F)C3=NC=C(F)C=C23)N=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4017.8	Standard non polar	33892256
Vericiguat,4TBDMS,isomer #1	COC(=O)N(C1=C(N[Si](C)(C)C(C)(C)C)N=C(C2=NN(CC3=CC=CC=C3F)C3=NC=C(F)C=C23)N=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4569.5	Standard polar	33892256
Vericiguat,4TBDMS,isomer #2	COC(=O)NC1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(C2=NN(CC3=CC=CC=C3F)C3=NC=C(F)C=C23)N=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4266.6	Semi standard non polar	33892256
Vericiguat,4TBDMS,isomer #2	COC(=O)NC1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(C2=NN(CC3=CC=CC=C3F)C3=NC=C(F)C=C23)N=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4150.4	Standard non polar	33892256
Vericiguat,4TBDMS,isomer #2	COC(=O)NC1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(C2=NN(CC3=CC=CC=C3F)C3=NC=C(F)C=C23)N=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4731.5	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vericiguat 10V, Positive-QTOF	splash10-004i-0001900000-7bf651c24afe52815017	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vericiguat 20V, Positive-QTOF	splash10-004i-0105900000-baaa04c51d2de13e1ff1	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vericiguat 40V, Positive-QTOF	splash10-0a4i-2912000000-87302bdb84d3a1cd3c7a	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vericiguat 10V, Negative-QTOF	splash10-004i-0001900000-9cf37c841b193834424f	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vericiguat 20V, Negative-QTOF	splash10-0006-0009000000-adf975d345028d0197dd	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vericiguat 40V, Negative-QTOF	splash10-00xv-1049100000-03f475351514c9b8d475	2021-10-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

32700337

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

142432

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

Not Available

Showing metabocard for Vericiguat (HMDB0304849)

MOL for HMDB0304849 (Vericiguat)

3D MOL for HMDB0304849 (Vericiguat)

3D SDF for HMDB0304849 (Vericiguat)

3D-SDF for HMDB0304849 (Vericiguat)

PDB for HMDB0304849 (Vericiguat)

3D PDB for HMDB0304849 (Vericiguat)

SMILES for HMDB0304849 (Vericiguat)

INCHI for HMDB0304849 (Vericiguat)

Structure for HMDB0304849 (Vericiguat)

3D Structure for HMDB0304849 (Vericiguat)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra