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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 17:04:02 UTC

Update Date

2021-09-26 23:12:18 UTC

HMDB ID

HMDB0256551

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Pimavanserin

Description

Pimavanserin belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. Based on a literature review a significant number of articles have been published on Pimavanserin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Pimavanserin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Pimavanserin 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

  Mrv1572010221516342D          

 31 33  0  0  0  0            999 V2000
   -4.2869   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2869   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.2062    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288   -1.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  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
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 16 22  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 23 29  1  0  0  0  0
  9 30  1  0  0  0  0
 30 31  2  0  0  0  0
  6 31  1  0  0  0  0
M  END

HMDB0256551
     RDKit          3D
Pimavanserin
 65 67  0  0  0  0  0  0  0  0999 V2000
    9.0254   -0.2772   -0.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7251    0.0047   -1.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4867   -1.0591   -2.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6169    0.1113   -0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3727    0.3711   -0.9028 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2416    0.5041   -0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0562    0.7551   -0.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8984    0.8938   -0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    0.7774    1.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7760    0.9085    2.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4546    1.0007    1.4031 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9652   -0.1820    0.8358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3125   -1.2652    1.0476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1273   -0.2746    0.0592 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5303   -1.5721   -0.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3574   -2.3514    0.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4424   -2.0909    1.8439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2335   -2.8565    2.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9828   -3.9258    2.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7571   -4.6662    3.0173 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9001   -4.1881    0.8274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1017   -3.4124    0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8964    0.9062   -0.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2682    0.7417    0.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1260    1.9542    0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1823    2.2941   -1.2525 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0437    3.6775   -1.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4799    1.3942   -2.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0671    1.1370   -1.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1702    0.5256    1.9496 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3190    0.3875    1.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2952   -1.3586   -0.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8755    0.3103   -0.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9019   -0.0645    0.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8130    0.9893   -1.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8125   -2.0455   -1.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0983   -0.8615   -3.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3975   -1.1079   -2.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5627   -0.8622    0.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9095    0.8972    0.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9837    0.8499   -1.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9343    1.0930   -0.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8700    1.8233    2.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7542    0.0184    2.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8550    1.9555    1.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0584   -1.3920   -1.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6484   -2.2204   -0.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8499   -1.2534    2.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2878   -2.6413    3.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4883   -5.0269    0.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0843   -3.6728   -1.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4514    1.7956    0.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7536   -0.1971    0.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0993    0.7046    1.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1523    1.6793    0.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8043    2.8273    0.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9677    3.9284   -1.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4117    4.2536   -0.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6269    4.0135   -2.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0338    0.4430   -2.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4604    1.8580   -3.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4741    2.0658   -1.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6445    0.3565   -2.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2575    0.4274    3.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2635    0.1907    1.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 14 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
  9 30  1  0
 30 31  2  0
 31  6  1  0
 22 16  1  0
 29 23  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  7 41  1  0
  8 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 15 46  1  0
 15 47  1  0
 17 48  1  0
 18 49  1  0
 21 50  1  0
 22 51  1  0
 23 52  1  0
 24 53  1  0
 24 54  1  0
 25 55  1  0
 25 56  1  0
 27 57  1  0
 27 58  1  0
 27 59  1  0
 28 60  1  0
 28 61  1  0
 29 62  1  0
 29 63  1  0
 30 64  1  0
 31 65  1  0
M  END

  Mrv1572010221516342D          

 31 33  0  0  0  0            999 V2000
   -4.2869   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2869   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.2062    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288   -1.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  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
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 16 22  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 23 29  1  0  0  0  0
  9 30  1  0  0  0  0
 30 31  2  0  0  0  0
  6 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256551

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)COC1=CC=C(CNC(=O)N(CC2=CC=C(F)C=C2)C2CCN(C)CC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H34FN3O2/c1-19(2)18-31-24-10-6-20(7-11-24)16-27-25(30)29(23-12-14-28(3)15-13-23)17-21-4-8-22(26)9-5-21/h4-11,19,23H,12-18H2,1-3H3,(H,27,30)

> <INCHI_KEY>
RKEWSXXUOLRFBX-UHFFFAOYSA-N

> <FORMULA>
C25H34FN3O2

> <MOLECULAR_WEIGHT>
427.564

> <EXACT_MASS>
427.26350551

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
47.75709051157658

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-{[4-(2-methylpropoxy)phenyl]methyl}urea

> <ALOGPS_LOGP>
4.19

> <JCHEM_LOGP>
4.012280543666666

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.06226680960826

> <JCHEM_PKA_STRONGEST_BASIC>
8.442151665465497

> <JCHEM_POLAR_SURFACE_AREA>
44.81

> <JCHEM_REFRACTIVITY>
122.93279999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.48e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pimavanserin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256551
     RDKit          3D
Pimavanserin
 65 67  0  0  0  0  0  0  0  0999 V2000
    9.0254   -0.2772   -0.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7251    0.0047   -1.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4867   -1.0591   -2.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6169    0.1113   -0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3727    0.3711   -0.9028 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2416    0.5041   -0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0562    0.7551   -0.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8984    0.8938   -0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    0.7774    1.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7760    0.9085    2.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4546    1.0007    1.4031 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9652   -0.1820    0.8358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3125   -1.2652    1.0476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1273   -0.2746    0.0592 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5303   -1.5721   -0.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3574   -2.3514    0.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4424   -2.0909    1.8439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2335   -2.8565    2.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9828   -3.9258    2.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7571   -4.6662    3.0173 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9001   -4.1881    0.8274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1017   -3.4124    0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8964    0.9062   -0.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2682    0.7417    0.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1260    1.9542    0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1823    2.2941   -1.2525 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0437    3.6775   -1.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4799    1.3942   -2.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0671    1.1370   -1.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1702    0.5256    1.9496 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3190    0.3875    1.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2952   -1.3586   -0.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8755    0.3103   -0.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9019   -0.0645    0.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8130    0.9893   -1.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8125   -2.0455   -1.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0983   -0.8615   -3.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3975   -1.1079   -2.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5627   -0.8622    0.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9095    0.8972    0.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9837    0.8499   -1.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9343    1.0930   -0.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8700    1.8233    2.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7542    0.0184    2.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8550    1.9555    1.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0584   -1.3920   -1.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6484   -2.2204   -0.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8499   -1.2534    2.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2878   -2.6413    3.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4883   -5.0269    0.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0843   -3.6728   -1.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4514    1.7956    0.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7536   -0.1971    0.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0993    0.7046    1.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1523    1.6793    0.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8043    2.8273    0.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9677    3.9284   -1.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4117    4.2536   -0.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6269    4.0135   -2.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0338    0.4430   -2.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4604    1.8580   -3.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4741    2.0658   -1.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6445    0.3565   -2.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2575    0.4274    3.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2635    0.1907    1.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 14 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
  9 30  1  0
 30 31  2  0
 31  6  1  0
 22 16  1  0
 29 23  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  7 41  1  0
  8 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 15 46  1  0
 15 47  1  0
 17 48  1  0
 18 49  1  0
 21 50  1  0
 22 51  1  0
 23 52  1  0
 24 53  1  0
 24 54  1  0
 25 55  1  0
 25 56  1  0
 27 57  1  0
 27 58  1  0
 27 59  1  0
 28 60  1  0
 28 61  1  0
 29 62  1  0
 29 63  1  0
 30 64  1  0
 31 65  1  0
M  END

HEADER    PROTEIN                                 22-OCT-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-OCT-15         0                                  
HETATM    1  C   UNK     0      -8.002  -4.235   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.002  -2.695   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.336  -1.925   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.668  -1.925   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -6.668  -0.385   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -5.335   0.385   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.335   1.925   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001   2.695   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667   1.925   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334   2.695   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       0.000   1.925   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       1.334   2.695   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.334   4.235   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0       2.667   1.925   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       4.001   2.695   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.334   1.925   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668   2.695   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002   1.925   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002   0.385   0.000  0.00  0.00           C+0
HETATM   20  F   UNK     0       9.336  -0.385   0.000  0.00  0.00           F+0
HETATM   21  C   UNK     0       6.668  -0.385   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.334   0.385   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667   0.385   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001  -0.385   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001  -1.925   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       2.667  -2.695   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       2.667  -4.235   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.334  -1.925   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.334  -0.385   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.667   0.385   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.001  -0.385   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   31                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   30                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   23                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   22                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   16                                                       
CONECT   23   14   24   29                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   23                                                       
CONECT   30    9   31                                                       
CONECT   31   30    6                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

COMPND    HMDB0256551
HETATM    1  C1  UNL     1       9.025  -0.277  -0.600  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.725   0.005  -1.310  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.487  -1.059  -2.341  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.617   0.111  -0.297  1.00  0.00           C  
HETATM    5  O1  UNL     1       5.373   0.371  -0.903  1.00  0.00           O  
HETATM    6  C5  UNL     1       4.242   0.504  -0.138  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.056   0.755  -0.799  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.898   0.894  -0.053  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.963   0.777   1.326  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.776   0.909   2.189  1.00  0.00           C  
HETATM   11  N1  UNL     1      -0.455   1.001   1.403  1.00  0.00           N  
HETATM   12  C10 UNL     1      -0.965  -0.182   0.836  1.00  0.00           C  
HETATM   13  O2  UNL     1      -0.313  -1.265   1.048  1.00  0.00           O  
HETATM   14  N2  UNL     1      -2.127  -0.275   0.059  1.00  0.00           N  
HETATM   15  C11 UNL     1      -2.530  -1.572  -0.458  1.00  0.00           C  
HETATM   16  C12 UNL     1      -3.357  -2.351   0.490  1.00  0.00           C  
HETATM   17  C13 UNL     1      -3.442  -2.091   1.844  1.00  0.00           C  
HETATM   18  C14 UNL     1      -4.234  -2.857   2.667  1.00  0.00           C  
HETATM   19  C15 UNL     1      -4.983  -3.926   2.177  1.00  0.00           C  
HETATM   20  F1  UNL     1      -5.757  -4.666   3.017  1.00  0.00           F  
HETATM   21  C16 UNL     1      -4.900  -4.188   0.827  1.00  0.00           C  
HETATM   22  C17 UNL     1      -4.102  -3.412   0.007  1.00  0.00           C  
HETATM   23  C18 UNL     1      -2.896   0.906  -0.221  1.00  0.00           C  
HETATM   24  C19 UNL     1      -4.268   0.742   0.417  1.00  0.00           C  
HETATM   25  C20 UNL     1      -5.126   1.954   0.139  1.00  0.00           C  
HETATM   26  N3  UNL     1      -5.182   2.294  -1.252  1.00  0.00           N  
HETATM   27  C21 UNL     1      -5.044   3.678  -1.553  1.00  0.00           C  
HETATM   28  C22 UNL     1      -4.480   1.394  -2.111  1.00  0.00           C  
HETATM   29  C23 UNL     1      -3.067   1.137  -1.710  1.00  0.00           C  
HETATM   30  C24 UNL     1       3.170   0.526   1.950  1.00  0.00           C  
HETATM   31  C25 UNL     1       4.319   0.387   1.216  1.00  0.00           C  
HETATM   32  H1  UNL     1       9.295  -1.359  -0.752  1.00  0.00           H  
HETATM   33  H2  UNL     1       9.876   0.310  -0.968  1.00  0.00           H  
HETATM   34  H3  UNL     1       8.902  -0.065   0.464  1.00  0.00           H  
HETATM   35  H4  UNL     1       7.813   0.989  -1.818  1.00  0.00           H  
HETATM   36  H5  UNL     1       7.812  -2.045  -1.902  1.00  0.00           H  
HETATM   37  H6  UNL     1       8.098  -0.862  -3.242  1.00  0.00           H  
HETATM   38  H7  UNL     1       6.397  -1.108  -2.617  1.00  0.00           H  
HETATM   39  H8  UNL     1       6.563  -0.862   0.253  1.00  0.00           H  
HETATM   40  H9  UNL     1       6.909   0.897   0.432  1.00  0.00           H  
HETATM   41  H10 UNL     1       2.984   0.850  -1.881  1.00  0.00           H  
HETATM   42  H11 UNL     1       0.934   1.093  -0.525  1.00  0.00           H  
HETATM   43  H12 UNL     1       0.870   1.823   2.793  1.00  0.00           H  
HETATM   44  H13 UNL     1       0.754   0.018   2.854  1.00  0.00           H  
HETATM   45  H14 UNL     1      -0.855   1.956   1.328  1.00  0.00           H  
HETATM   46  H15 UNL     1      -3.058  -1.392  -1.415  1.00  0.00           H  
HETATM   47  H16 UNL     1      -1.648  -2.220  -0.709  1.00  0.00           H  
HETATM   48  H17 UNL     1      -2.850  -1.253   2.203  1.00  0.00           H  
HETATM   49  H18 UNL     1      -4.288  -2.641   3.713  1.00  0.00           H  
HETATM   50  H19 UNL     1      -5.488  -5.027   0.444  1.00  0.00           H  
HETATM   51  H20 UNL     1      -4.084  -3.673  -1.036  1.00  0.00           H  
HETATM   52  H21 UNL     1      -2.451   1.796   0.255  1.00  0.00           H  
HETATM   53  H22 UNL     1      -4.754  -0.197   0.122  1.00  0.00           H  
HETATM   54  H23 UNL     1      -4.099   0.705   1.511  1.00  0.00           H  
HETATM   55  H24 UNL     1      -6.152   1.679   0.452  1.00  0.00           H  
HETATM   56  H25 UNL     1      -4.804   2.827   0.718  1.00  0.00           H  
HETATM   57  H26 UNL     1      -3.968   3.928  -1.669  1.00  0.00           H  
HETATM   58  H27 UNL     1      -5.412   4.254  -0.661  1.00  0.00           H  
HETATM   59  H28 UNL     1      -5.627   4.014  -2.433  1.00  0.00           H  
HETATM   60  H29 UNL     1      -5.034   0.443  -2.227  1.00  0.00           H  
HETATM   61  H30 UNL     1      -4.460   1.858  -3.131  1.00  0.00           H  
HETATM   62  H31 UNL     1      -2.474   2.066  -1.957  1.00  0.00           H  
HETATM   63  H32 UNL     1      -2.644   0.356  -2.341  1.00  0.00           H  
HETATM   64  H33 UNL     1       3.258   0.427   3.040  1.00  0.00           H  
HETATM   65  H34 UNL     1       5.264   0.191   1.705  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    4   35
CONECT    3   36   37   38
CONECT    4    5   39   40
CONECT    5    6
CONECT    6    7    7   31
CONECT    7    8   41
CONECT    8    9    9   42
CONECT    9   10   30
CONECT   10   11   43   44
CONECT   11   12   45
CONECT   12   13   13   14
CONECT   14   15   23
CONECT   15   16   46   47
CONECT   16   17   17   22
CONECT   17   18   48
CONECT   18   19   19   49
CONECT   19   20   21
CONECT   21   22   22   50
CONECT   22   51
CONECT   23   24   29   52
CONECT   24   25   53   54
CONECT   25   26   55   56
CONECT   26   27   28
CONECT   27   57   58   59
CONECT   28   29   60   61
CONECT   29   62   63
CONECT   30   31   31   64
CONECT   31   65
END

HMDB0256551
     RDKit          3D
Pimavanserin
 65 67  0  0  0  0  0  0  0  0999 V2000
    9.0254   -0.2772   -0.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7251    0.0047   -1.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4867   -1.0591   -2.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6169    0.1113   -0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3727    0.3711   -0.9028 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2416    0.5041   -0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0562    0.7551   -0.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8984    0.8938   -0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    0.7774    1.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7760    0.9085    2.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4546    1.0007    1.4031 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9652   -0.1820    0.8358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3125   -1.2652    1.0476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1273   -0.2746    0.0592 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5303   -1.5721   -0.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3574   -2.3514    0.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4424   -2.0909    1.8439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2335   -2.8565    2.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9828   -3.9258    2.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7571   -4.6662    3.0173 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9001   -4.1881    0.8274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1017   -3.4124    0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8964    0.9062   -0.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2682    0.7417    0.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1260    1.9542    0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1823    2.2941   -1.2525 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0437    3.6775   -1.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4799    1.3942   -2.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0671    1.1370   -1.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1702    0.5256    1.9496 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3190    0.3875    1.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2952   -1.3586   -0.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8755    0.3103   -0.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9019   -0.0645    0.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8130    0.9893   -1.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8125   -2.0455   -1.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0983   -0.8615   -3.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3975   -1.1079   -2.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5627   -0.8622    0.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9095    0.8972    0.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9837    0.8499   -1.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9343    1.0930   -0.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8700    1.8233    2.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7542    0.0184    2.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8550    1.9555    1.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0584   -1.3920   -1.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6484   -2.2204   -0.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8499   -1.2534    2.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2878   -2.6413    3.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4883   -5.0269    0.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0843   -3.6728   -1.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4514    1.7956    0.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7536   -0.1971    0.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0993    0.7046    1.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1523    1.6793    0.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8043    2.8273    0.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9677    3.9284   -1.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4117    4.2536   -0.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6269    4.0135   -2.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0338    0.4430   -2.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4604    1.8580   -3.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4741    2.0658   -1.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6445    0.3565   -2.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2575    0.4274    3.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2635    0.1907    1.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 14 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
  9 30  1  0
 30 31  2  0
 31  6  1  0
 22 16  1  0
 29 23  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  7 41  1  0
  8 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 15 46  1  0
 15 47  1  0
 17 48  1  0
 18 49  1  0
 21 50  1  0
 22 51  1  0
 23 52  1  0
 24 53  1  0
 24 54  1  0
 25 55  1  0
 25 56  1  0
 27 57  1  0
 27 58  1  0
 27 59  1  0
 28 60  1  0
 28 61  1  0
 29 62  1  0
 29 63  1  0
 30 64  1  0
 31 65  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-(4-Fluorophenylmethyl)-N-(1-methylpiperidin-4-yl)-n'-(4-(2-methylpropyloxy)phenylmethyl) carbamide	ChEBI
ACP 103	MeSH
ACP-103	MeSH
N-(4-Fluorophenylmethyl)-N-(1-methylpiperidin-4-yl)-n'-(4-(2-methylpropyloxy)phenylmethyl)carbamide	MeSH
Pimavanserin tartrate	MeSH
Nuplazid	MeSH
Urea, N-((4-fluorophenyl)methyl)-N-(1-methyl-4-piperidinyl)-n'-((4-(2-methylpropoxy)phenyl)methyl)-, (2R,3R)-2,3-dihydroxybutanedioate (2:1)	MeSH
Bis(1-(4-fluorobenzyl)-1-(1-methylpiperidin-4-yl)-3-(4-(2-methylpropoxy)benzyl)urea) (2R,3R)-2,3-dihydroxybutanedioate	MeSH

Chemical Formula

C₂₅H₃₄FN₃O₂

Average Molecular Weight

427.564

Monoisotopic Molecular Weight

427.26350551

IUPAC Name

1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-{[4-(2-methylpropoxy)phenyl]methyl}urea

Traditional Name

pimavanserin

CAS Registry Number

Not Available

SMILES

CC(C)COC1=CC=C(CNC(=O)N(CC2=CC=C(F)C=C2)C2CCN(C)CC2)C=C1

InChI Identifier

InChI=1S/C25H34FN3O2/c1-19(2)18-31-24-10-6-20(7-11-24)16-27-25(30)29(23-12-14-28(3)15-13-23)17-21-4-8-22(26)9-5-21/h4-11,19,23H,12-18H2,1-3H3,(H,27,30)

InChI Key

RKEWSXXUOLRFBX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol ethers

Sub Class

Not Available

Direct Parent

Phenol ethers

Alternative Parents

Substituents

Phenoxy compound
Phenol ether
Alkyl aryl ether
Fluorobenzene
Halobenzene
Aryl fluoride
Aryl halide
Monocyclic benzene moiety
Piperidine
Carbonic acid derivative
Urea
Tertiary aliphatic amine
Tertiary amine
Ether
Azacycle
Organoheterocyclic compound
Organohalogen compound
Amine
Hydrocarbon derivative
Organic nitrogen compound
Carbonyl group
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organofluoride
Organonitrogen compound
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0256551)

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	4.19	ALOGPS
logP	4.01	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	15.06	ChemAxon
pKa (Strongest Basic)	8.44	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	44.81 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	122.93 m³·mol⁻¹	ChemAxon
Polarizability	47.76 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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+H]+	209.263	30932474
DeepCCS	[M-H]-	206.905	30932474
DeepCCS	[M-2H]-	240.915	30932474
DeepCCS	[M+Na]+	216.144	30932474
AllCCS	[M+H]+	206.9	32859911
AllCCS	[M+H-H2O]+	204.7	32859911
AllCCS	[M+NH4]+	208.9	32859911
AllCCS	[M+Na]+	209.4	32859911
AllCCS	[M-H]-	201.5	32859911
AllCCS	[M+Na-2H]-	202.3	32859911
AllCCS	[M+HCOO]-	203.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pimavanserin	CC(C)COC1=CC=C(CNC(=O)N(CC2=CC=C(F)C=C2)C2CCN(C)CC2)C=C1	3801.8	Standard polar	33892256
Pimavanserin	CC(C)COC1=CC=C(CNC(=O)N(CC2=CC=C(F)C=C2)C2CCN(C)CC2)C=C1	2882.4	Standard non polar	33892256
Pimavanserin	CC(C)COC1=CC=C(CNC(=O)N(CC2=CC=C(F)C=C2)C2CCN(C)CC2)C=C1	3327.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Pimavanserin,1TMS,isomer #1	CC(C)COC1=CC=C(CN(C(=O)N(CC2=CC=C(F)C=C2)C2CCN(C)CC2)[Si](C)(C)C)C=C1	3138.9	Semi standard non polar	33892256
Pimavanserin,1TMS,isomer #1	CC(C)COC1=CC=C(CN(C(=O)N(CC2=CC=C(F)C=C2)C2CCN(C)CC2)[Si](C)(C)C)C=C1	2970.1	Standard non polar	33892256
Pimavanserin,1TMS,isomer #1	CC(C)COC1=CC=C(CN(C(=O)N(CC2=CC=C(F)C=C2)C2CCN(C)CC2)[Si](C)(C)C)C=C1	3839.1	Standard polar	33892256
Pimavanserin,1TBDMS,isomer #1	CC(C)COC1=CC=C(CN(C(=O)N(CC2=CC=C(F)C=C2)C2CCN(C)CC2)[Si](C)(C)C(C)(C)C)C=C1	3365.6	Semi standard non polar	33892256
Pimavanserin,1TBDMS,isomer #1	CC(C)COC1=CC=C(CN(C(=O)N(CC2=CC=C(F)C=C2)C2CCN(C)CC2)[Si](C)(C)C(C)(C)C)C=C1	3141.6	Standard non polar	33892256
Pimavanserin,1TBDMS,isomer #1	CC(C)COC1=CC=C(CN(C(=O)N(CC2=CC=C(F)C=C2)C2CCN(C)CC2)[Si](C)(C)C(C)(C)C)C=C1	3902.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Pimavanserin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-3913000000-cd44a4e81893163c26ac	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pimavanserin 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 - Pimavanserin 10V, Positive-QTOF	splash10-004i-4432900000-8840861ed7c5c05a108d	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pimavanserin 20V, Positive-QTOF	splash10-0c29-7891100000-02ce505bcca7bffeb428	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pimavanserin 40V, Positive-QTOF	splash10-0a4i-9220000000-37c73c8697104988c709	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pimavanserin 10V, Negative-QTOF	splash10-00b9-1293800000-7ecdede54874ae341425	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pimavanserin 20V, Negative-QTOF	splash10-00fr-4493300000-f579350a803125577c8b	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pimavanserin 40V, Negative-QTOF	splash10-0229-3790000000-d6add25ce7722e3b3f4f	2017-07-26	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

DB05316

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8246736

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Pimavanserin

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

133017

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 Pimavanserin (HMDB0256551)

MOL for HMDB0256551 (Pimavanserin)

3D MOL for HMDB0256551 (Pimavanserin)

3D SDF for HMDB0256551 (Pimavanserin)

3D-SDF for HMDB0256551 (Pimavanserin)

PDB for HMDB0256551 (Pimavanserin)

3D PDB for HMDB0256551 (Pimavanserin)

SMILES for HMDB0256551 (Pimavanserin)

INCHI for HMDB0256551 (Pimavanserin)

Structure for HMDB0256551 (Pimavanserin)

3D Structure for HMDB0256551 (Pimavanserin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra