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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 15:17:10 UTC

Update Date

2021-09-26 23:10:31 UTC

HMDB ID

HMDB0255573

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Nevanimibe

Description

Nevanimibe belongs to the class of organic compounds known as n-phenylureas. N-phenylureas are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea group. Based on a literature review a significant number of articles have been published on Nevanimibe. This compound has been identified in human blood as reported by (PMID: 31557052 ). Nevanimibe is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Nevanimibe 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


  Mrv1652309112117172D          

 31 33  0  0  0  0            999 V2000
   -2.1259    0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1259   -0.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4114   -0.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8404   -0.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8404   -1.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5548   -2.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2693   -1.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2693   -0.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5548   -0.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5548   -2.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2693   -3.3825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8404   -3.3825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1259   -2.1450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4114   -1.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9265   -1.0650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6969   -2.1450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0175   -1.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7320   -2.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5166   -2.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5166   -3.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7320   -3.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2471   -2.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0676   -1.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5826   -0.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9182    0.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7387    0.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2236   -0.5514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8880   -1.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0742    0.8697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8947    0.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5893    1.5372    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  2  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
  4  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
M  END

HMDB0255573
     RDKit          3D
Nevanimibe
 70 72  0  0  0  0  0  0  0  0999 V2000
   -2.7139    3.8746   -0.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7848    2.8315   -0.9798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1220    3.7148   -1.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9825    1.8642    0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6138    2.1989    1.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9841    1.1824    2.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7537   -0.1539    1.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1260   -0.4997    0.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8898   -1.8978    0.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6069   -2.8591    1.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2746   -2.3680   -0.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7883    0.5309   -0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7298    0.1859   -1.0271 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5935   -0.2903   -0.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6859   -0.3987    0.9688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3132   -0.7168   -0.7752 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4714   -1.2439    0.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8387   -1.6818    0.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9109   -0.7021   -0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6511   -0.3226    1.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6659    0.6063    0.9523 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9934    1.1827   -0.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0696    2.1136   -0.3464 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7374    3.5016   -0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4362    1.7101   -0.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2397    0.7826   -1.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1963   -0.1579   -1.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9512   -2.7742   -0.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2525   -3.4005   -0.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1014   -3.6418    0.8757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0887   -2.6562    1.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0146    4.8312   -1.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3959    3.9309    0.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8277    3.5524   -1.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7698    2.3598   -1.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0530    4.3581   -0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0218    4.3788   -1.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9870    3.0851   -1.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8142    3.2223    1.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4632    1.4767    3.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0373   -0.9598    2.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2147   -2.0446   -0.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3979   -3.6109    1.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7056   -3.4825    1.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3043   -2.3367    2.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3050   -2.4046   -1.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0816   -1.7197    0.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4825   -3.3944    0.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8980    0.2691   -1.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0087   -0.6263   -1.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4074   -0.4610    1.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1453   -2.0915    0.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4261   -0.7404    2.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2555    0.9195    1.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6454    3.7147   -0.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2366    4.0830   -0.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1710    3.8875    0.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0631    2.6262   -0.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5349    1.1245   -1.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8645    1.1889    0.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4426    1.1960   -2.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6849   -0.3935   -2.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8471   -2.3013   -1.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0870   -3.4072   -0.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0746   -2.6897   -0.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4222   -4.3647   -1.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7467   -4.7060    1.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0461   -3.5401    1.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1064   -3.2582    1.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2241   -2.1866    2.2969 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  8 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 22 26  1  0
 26 27  2  0
 18 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 12  4  1  0
 31 18  1  0
 27 19  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
  5 39  1  0
  6 40  1  0
  7 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 11 48  1  0
 13 49  1  0
 16 50  1  0
 17 51  1  0
 17 52  1  0
 20 53  1  0
 21 54  1  0
 24 55  1  0
 24 56  1  0
 24 57  1  0
 25 58  1  0
 25 59  1  0
 25 60  1  0
 26 61  1  0
 27 62  1  0
 28 63  1  0
 28 64  1  0
 29 65  1  0
 29 66  1  0
 30 67  1  0
 30 68  1  0
 31 69  1  0
 31 70  1  0
M  END


  Mrv1652309112117172D          

 31 33  0  0  0  0            999 V2000
   -2.1259    0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1259   -0.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4114   -0.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8404   -0.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8404   -1.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5548   -2.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2693   -1.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2693   -0.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5548   -0.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5548   -2.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2693   -3.3825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8404   -3.3825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1259   -2.1450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4114   -1.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9265   -1.0650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6969   -2.1450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0175   -1.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7320   -2.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5166   -2.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5166   -3.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7320   -3.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2471   -2.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0676   -1.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5826   -0.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9182    0.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7387    0.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2236   -0.5514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8880   -1.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0742    0.8697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8947    0.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5893    1.5372    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  2  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
  4  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255573

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C1=CC=CC(C(C)C)=C1NC(=O)NCC1(CCCC1)C1=CC=C(C=C1)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C27H39N3O/c1-19(2)23-10-9-11-24(20(3)4)25(23)29-26(31)28-18-27(16-7-8-17-27)21-12-14-22(15-13-21)30(5)6/h9-15,19-20H,7-8,16-18H2,1-6H3,(H2,28,29,31)

> <INCHI_KEY>
PKKNCEXEVUFFFI-UHFFFAOYSA-N

> <FORMULA>
C27H39N3O

> <MOLECULAR_WEIGHT>
421.629

> <EXACT_MASS>
421.309312888

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
50.498721781095554

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[2,6-bis(propan-2-yl)phenyl]-3-({1-[4-(dimethylamino)phenyl]cyclopentyl}methyl)urea

> <ALOGPS_LOGP>
6.10

> <JCHEM_LOGP>
6.880668301333333

> <ALOGPS_LOGS>
-5.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.673932311727043

> <JCHEM_PKA_STRONGEST_BASIC>
4.888573702152478

> <JCHEM_POLAR_SURFACE_AREA>
44.370000000000005

> <JCHEM_REFRACTIVITY>
132.9417

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.89e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2,6-diisopropylphenyl)-3-({1-[4-(dimethylamino)phenyl]cyclopentyl}methyl)urea

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0255573
     RDKit          3D
Nevanimibe
 70 72  0  0  0  0  0  0  0  0999 V2000
   -2.7139    3.8746   -0.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7848    2.8315   -0.9798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1220    3.7148   -1.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9825    1.8642    0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6138    2.1989    1.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9841    1.1824    2.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7537   -0.1539    1.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1260   -0.4997    0.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8898   -1.8978    0.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6069   -2.8591    1.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2746   -2.3680   -0.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7883    0.5309   -0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7298    0.1859   -1.0271 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5935   -0.2903   -0.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6859   -0.3987    0.9688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3132   -0.7168   -0.7752 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4714   -1.2439    0.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8387   -1.6818    0.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9109   -0.7021   -0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6511   -0.3226    1.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6659    0.6063    0.9523 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9934    1.1827   -0.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0696    2.1136   -0.3464 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7374    3.5016   -0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4362    1.7101   -0.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2397    0.7826   -1.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1963   -0.1579   -1.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9512   -2.7742   -0.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2525   -3.4005   -0.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1014   -3.6418    0.8757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0887   -2.6562    1.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0146    4.8312   -1.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3959    3.9309    0.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8277    3.5524   -1.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7698    2.3598   -1.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0530    4.3581   -0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0218    4.3788   -1.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9870    3.0851   -1.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8142    3.2223    1.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4632    1.4767    3.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0373   -0.9598    2.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2147   -2.0446   -0.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3979   -3.6109    1.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7056   -3.4825    1.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3043   -2.3367    2.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3050   -2.4046   -1.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0816   -1.7197    0.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4825   -3.3944    0.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8980    0.2691   -1.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0087   -0.6263   -1.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4074   -0.4610    1.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1453   -2.0915    0.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4261   -0.7404    2.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2555    0.9195    1.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6454    3.7147   -0.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2366    4.0830   -0.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1710    3.8875    0.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0631    2.6262   -0.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5349    1.1245   -1.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8645    1.1889    0.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4426    1.1960   -2.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6849   -0.3935   -2.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8471   -2.3013   -1.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0870   -3.4072   -0.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0746   -2.6897   -0.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4222   -4.3647   -1.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7467   -4.7060    1.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0461   -3.5401    1.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1064   -3.2582    1.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2241   -2.1866    2.2969 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  8 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 22 26  1  0
 26 27  2  0
 18 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 12  4  1  0
 31 18  1  0
 27 19  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
  5 39  1  0
  6 40  1  0
  7 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 11 48  1  0
 13 49  1  0
 16 50  1  0
 17 51  1  0
 17 52  1  0
 20 53  1  0
 21 54  1  0
 24 55  1  0
 24 56  1  0
 24 57  1  0
 25 58  1  0
 25 59  1  0
 25 60  1  0
 26 61  1  0
 27 62  1  0
 28 63  1  0
 28 64  1  0
 29 65  1  0
 29 66  1  0
 30 67  1  0
 30 68  1  0
 31 69  1  0
 31 70  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      -3.968   0.616   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.968  -0.924   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.635  -1.694   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.302  -1.694   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.302  -3.234   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.636  -4.004   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.969  -3.234   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.969  -1.694   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.636  -0.924   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.636  -5.544   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.969  -6.314   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.302  -6.314   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      -3.968  -4.004   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -2.635  -3.234   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.729  -1.988   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0      -1.301  -4.004   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       0.033  -3.234   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.366  -4.004   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.831  -4.480   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.831  -6.020   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.366  -6.496   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.461  -5.250   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.993  -2.597   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.088  -1.351   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.714   0.056   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.246   0.217   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.151  -1.029   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.524  -2.436   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       3.872   1.624   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       5.403   1.784   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.967   2.869   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    9                                                  
CONECT    5    4    6   13                                                  
CONECT    6    5    7   10                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
CONECT   10    6   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    5   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   22   23                                             
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   18                                                       
CONECT   23   18   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27   23                                                       
CONECT   29   26   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

COMPND    HMDB0255573
HETATM    1  C1  UNL     1      -2.714   3.875  -0.718  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.785   2.832  -0.980  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.122   3.715  -1.013  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.982   1.864   0.120  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.614   2.199   1.335  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.984   1.182   2.235  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.754  -0.154   1.974  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.126  -0.500   0.770  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.890  -1.898   0.347  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.607  -2.859   1.478  1.00  0.00           C  
HETATM   11  C11 UNL     1      -5.275  -2.368  -0.224  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.788   0.531  -0.055  1.00  0.00           C  
HETATM   13  N1  UNL     1      -2.730   0.186  -1.027  1.00  0.00           N  
HETATM   14  C13 UNL     1      -1.594  -0.290  -0.354  1.00  0.00           C  
HETATM   15  O1  UNL     1      -1.686  -0.399   0.969  1.00  0.00           O  
HETATM   16  N2  UNL     1      -0.313  -0.717  -0.775  1.00  0.00           N  
HETATM   17  C14 UNL     1       0.471  -1.244   0.277  1.00  0.00           C  
HETATM   18  C15 UNL     1       1.839  -1.682   0.188  1.00  0.00           C  
HETATM   19  C16 UNL     1       2.911  -0.702  -0.016  1.00  0.00           C  
HETATM   20  C17 UNL     1       3.651  -0.323   1.092  1.00  0.00           C  
HETATM   21  C18 UNL     1       4.666   0.606   0.952  1.00  0.00           C  
HETATM   22  C19 UNL     1       4.993   1.183  -0.271  1.00  0.00           C  
HETATM   23  N3  UNL     1       6.070   2.114  -0.346  1.00  0.00           N  
HETATM   24  C20 UNL     1       5.737   3.502  -0.109  1.00  0.00           C  
HETATM   25  C21 UNL     1       7.436   1.710  -0.605  1.00  0.00           C  
HETATM   26  C22 UNL     1       4.240   0.783  -1.351  1.00  0.00           C  
HETATM   27  C23 UNL     1       3.196  -0.158  -1.225  1.00  0.00           C  
HETATM   28  C24 UNL     1       1.951  -2.774  -0.954  1.00  0.00           C  
HETATM   29  C25 UNL     1       3.253  -3.401  -0.618  1.00  0.00           C  
HETATM   30  C26 UNL     1       3.101  -3.642   0.876  1.00  0.00           C  
HETATM   31  C27 UNL     1       2.089  -2.656   1.337  1.00  0.00           C  
HETATM   32  H1  UNL     1      -3.015   4.831  -1.140  1.00  0.00           H  
HETATM   33  H2  UNL     1      -2.396   3.931   0.322  1.00  0.00           H  
HETATM   34  H3  UNL     1      -1.828   3.552  -1.375  1.00  0.00           H  
HETATM   35  H4  UNL     1      -3.770   2.360  -1.941  1.00  0.00           H  
HETATM   36  H5  UNL     1      -5.053   4.358  -0.092  1.00  0.00           H  
HETATM   37  H6  UNL     1      -5.022   4.379  -1.872  1.00  0.00           H  
HETATM   38  H7  UNL     1      -5.987   3.085  -1.077  1.00  0.00           H  
HETATM   39  H8  UNL     1      -4.814   3.222   1.577  1.00  0.00           H  
HETATM   40  H9  UNL     1      -5.463   1.477   3.171  1.00  0.00           H  
HETATM   41  H10 UNL     1      -5.037  -0.960   2.668  1.00  0.00           H  
HETATM   42  H11 UNL     1      -3.215  -2.045  -0.489  1.00  0.00           H  
HETATM   43  H12 UNL     1      -4.398  -3.611   1.615  1.00  0.00           H  
HETATM   44  H13 UNL     1      -2.706  -3.482   1.165  1.00  0.00           H  
HETATM   45  H14 UNL     1      -3.304  -2.337   2.390  1.00  0.00           H  
HETATM   46  H15 UNL     1      -5.305  -2.405  -1.301  1.00  0.00           H  
HETATM   47  H16 UNL     1      -6.082  -1.720   0.155  1.00  0.00           H  
HETATM   48  H17 UNL     1      -5.483  -3.394   0.191  1.00  0.00           H  
HETATM   49  H18 UNL     1      -2.898   0.269  -1.997  1.00  0.00           H  
HETATM   50  H19 UNL     1      -0.009  -0.626  -1.745  1.00  0.00           H  
HETATM   51  H20 UNL     1       0.407  -0.461   1.122  1.00  0.00           H  
HETATM   52  H21 UNL     1      -0.145  -2.091   0.750  1.00  0.00           H  
HETATM   53  H22 UNL     1       3.426  -0.740   2.039  1.00  0.00           H  
HETATM   54  H23 UNL     1       5.256   0.920   1.795  1.00  0.00           H  
HETATM   55  H24 UNL     1       4.645   3.715  -0.140  1.00  0.00           H  
HETATM   56  H25 UNL     1       6.237   4.083  -0.929  1.00  0.00           H  
HETATM   57  H26 UNL     1       6.171   3.887   0.854  1.00  0.00           H  
HETATM   58  H27 UNL     1       8.063   2.626  -0.753  1.00  0.00           H  
HETATM   59  H28 UNL     1       7.535   1.124  -1.536  1.00  0.00           H  
HETATM   60  H29 UNL     1       7.865   1.189   0.296  1.00  0.00           H  
HETATM   61  H30 UNL     1       4.443   1.196  -2.299  1.00  0.00           H  
HETATM   62  H31 UNL     1       2.685  -0.393  -2.129  1.00  0.00           H  
HETATM   63  H32 UNL     1       1.847  -2.301  -1.933  1.00  0.00           H  
HETATM   64  H33 UNL     1       1.087  -3.407  -0.753  1.00  0.00           H  
HETATM   65  H34 UNL     1       4.075  -2.690  -0.743  1.00  0.00           H  
HETATM   66  H35 UNL     1       3.422  -4.365  -1.144  1.00  0.00           H  
HETATM   67  H36 UNL     1       2.747  -4.706   1.004  1.00  0.00           H  
HETATM   68  H37 UNL     1       4.046  -3.540   1.413  1.00  0.00           H  
HETATM   69  H38 UNL     1       1.106  -3.258   1.451  1.00  0.00           H  
HETATM   70  H39 UNL     1       2.224  -2.187   2.297  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    4   35
CONECT    3   36   37   38
CONECT    4    5    5   12
CONECT    5    6   39
CONECT    6    7    7   40
CONECT    7    8   41
CONECT    8    9   12   12
CONECT    9   10   11   42
CONECT   10   43   44   45
CONECT   11   46   47   48
CONECT   12   13
CONECT   13   14   49
CONECT   14   15   15   16
CONECT   16   17   50
CONECT   17   18   51   52
CONECT   18   19   28   31
CONECT   19   20   20   27
CONECT   20   21   53
CONECT   21   22   22   54
CONECT   22   23   26
CONECT   23   24   25
CONECT   24   55   56   57
CONECT   25   58   59   60
CONECT   26   27   27   61
CONECT   27   62
CONECT   28   29   63   64
CONECT   29   30   65   66
CONECT   30   31   67   68
CONECT   31   69   70
END

HMDB0255573
     RDKit          3D
Nevanimibe
 70 72  0  0  0  0  0  0  0  0999 V2000
   -2.7139    3.8746   -0.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7848    2.8315   -0.9798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1220    3.7148   -1.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9825    1.8642    0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6138    2.1989    1.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9841    1.1824    2.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7537   -0.1539    1.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1260   -0.4997    0.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8898   -1.8978    0.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6069   -2.8591    1.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2746   -2.3680   -0.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7883    0.5309   -0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7298    0.1859   -1.0271 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5935   -0.2903   -0.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6859   -0.3987    0.9688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3132   -0.7168   -0.7752 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4714   -1.2439    0.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8387   -1.6818    0.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9109   -0.7021   -0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6511   -0.3226    1.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6659    0.6063    0.9523 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9934    1.1827   -0.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0696    2.1136   -0.3464 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7374    3.5016   -0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4362    1.7101   -0.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2397    0.7826   -1.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1963   -0.1579   -1.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9512   -2.7742   -0.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2525   -3.4005   -0.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1014   -3.6418    0.8757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0887   -2.6562    1.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0146    4.8312   -1.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3959    3.9309    0.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8277    3.5524   -1.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7698    2.3598   -1.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0530    4.3581   -0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0218    4.3788   -1.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9870    3.0851   -1.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8142    3.2223    1.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4632    1.4767    3.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0373   -0.9598    2.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2147   -2.0446   -0.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3979   -3.6109    1.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7056   -3.4825    1.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3043   -2.3367    2.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3050   -2.4046   -1.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0816   -1.7197    0.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4825   -3.3944    0.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8980    0.2691   -1.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0087   -0.6263   -1.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4074   -0.4610    1.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1453   -2.0915    0.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4261   -0.7404    2.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2555    0.9195    1.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6454    3.7147   -0.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2366    4.0830   -0.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1710    3.8875    0.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0631    2.6262   -0.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5349    1.1245   -1.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8645    1.1889    0.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4426    1.1960   -2.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6849   -0.3935   -2.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8471   -2.3013   -1.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0870   -3.4072   -0.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0746   -2.6897   -0.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4222   -4.3647   -1.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7467   -4.7060    1.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0461   -3.5401    1.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1064   -3.2582    1.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2241   -2.1866    2.2969 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  8 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 22 26  1  0
 26 27  2  0
 18 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 12  4  1  0
 31 18  1  0
 27 19  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
  5 39  1  0
  6 40  1  0
  7 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 11 48  1  0
 13 49  1  0
 16 50  1  0
 17 51  1  0
 17 52  1  0
 20 53  1  0
 21 54  1  0
 24 55  1  0
 24 56  1  0
 24 57  1  0
 25 58  1  0
 25 59  1  0
 25 60  1  0
 26 61  1  0
 27 62  1  0
 28 63  1  0
 28 64  1  0
 29 65  1  0
 29 66  1  0
 30 67  1  0
 30 68  1  0
 31 69  1  0
 31 70  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₇H₃₉N₃O

Average Molecular Weight

421.629

Monoisotopic Molecular Weight

421.309312888

IUPAC Name

1-[2,6-bis(propan-2-yl)phenyl]-3-({1-[4-(dimethylamino)phenyl]cyclopentyl}methyl)urea

Traditional Name

1-(2,6-diisopropylphenyl)-3-({1-[4-(dimethylamino)phenyl]cyclopentyl}methyl)urea

CAS Registry Number

Not Available

SMILES

CC(C)C1=CC=CC(C(C)C)=C1NC(=O)NCC1(CCCC1)C1=CC=C(C=C1)N(C)C

InChI Identifier

InChI=1S/C27H39N3O/c1-19(2)23-10-9-11-24(20(3)4)25(23)29-26(31)28-18-27(16-7-8-17-27)21-12-14-22(15-13-21)30(5)6/h9-15,19-20H,7-8,16-18H2,1-6H3,(H2,28,29,31)

InChI Key

PKKNCEXEVUFFFI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-phenylureas. N-phenylureas are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

N-phenylureas

Direct Parent

N-phenylureas

Alternative Parents

Substituents

N-phenylurea
Cumene
Phenylpropane
Tertiary aliphatic/aromatic amine
Dialkylarylamine
Aniline or substituted anilines
Urea
Tertiary amine
Carbonic acid derivative
Amine
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	6.1	ALOGPS
logP	6.88	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	13.67	ChemAxon
pKa (Strongest Basic)	4.89	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	44.37 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	132.94 m³·mol⁻¹	ChemAxon
Polarizability	50.5 Å³	ChemAxon
Number of Rings	3	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+H]+	206.859	30932474
DeepCCS	[M-H]-	204.501	30932474
DeepCCS	[M-2H]-	238.462	30932474
DeepCCS	[M+Na]+	213.69	30932474
AllCCS	[M+H]+	208.4	32859911
AllCCS	[M+H-H2O]+	206.1	32859911
AllCCS	[M+NH4]+	210.4	32859911
AllCCS	[M+Na]+	211.0	32859911
AllCCS	[M-H]-	207.1	32859911
AllCCS	[M+Na-2H]-	208.2	32859911
AllCCS	[M+HCOO]-	209.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Nevanimibe	CC(C)C1=CC=CC(C(C)C)=C1NC(=O)NCC1(CCCC1)C1=CC=C(C=C1)N(C)C	3717.7	Standard polar	33892256
Nevanimibe	CC(C)C1=CC=CC(C(C)C)=C1NC(=O)NCC1(CCCC1)C1=CC=C(C=C1)N(C)C	3036.4	Standard non polar	33892256
Nevanimibe	CC(C)C1=CC=CC(C(C)C)=C1NC(=O)NCC1(CCCC1)C1=CC=C(C=C1)N(C)C	3397.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Nevanimibe,1TMS,isomer #1	CC(C)C1=CC=CC(C(C)C)=C1N(C(=O)NCC1(C2=CC=C(N(C)C)C=C2)CCCC1)[Si](C)(C)C	3328.8	Semi standard non polar	33892256
Nevanimibe,1TMS,isomer #1	CC(C)C1=CC=CC(C(C)C)=C1N(C(=O)NCC1(C2=CC=C(N(C)C)C=C2)CCCC1)[Si](C)(C)C	3102.5	Standard non polar	33892256
Nevanimibe,1TMS,isomer #1	CC(C)C1=CC=CC(C(C)C)=C1N(C(=O)NCC1(C2=CC=C(N(C)C)C=C2)CCCC1)[Si](C)(C)C	3903.5	Standard polar	33892256
Nevanimibe,1TMS,isomer #2	CC(C)C1=CC=CC(C(C)C)=C1NC(=O)N(CC1(C2=CC=C(N(C)C)C=C2)CCCC1)[Si](C)(C)C	3423.0	Semi standard non polar	33892256
Nevanimibe,1TMS,isomer #2	CC(C)C1=CC=CC(C(C)C)=C1NC(=O)N(CC1(C2=CC=C(N(C)C)C=C2)CCCC1)[Si](C)(C)C	3257.7	Standard non polar	33892256
Nevanimibe,1TMS,isomer #2	CC(C)C1=CC=CC(C(C)C)=C1NC(=O)N(CC1(C2=CC=C(N(C)C)C=C2)CCCC1)[Si](C)(C)C	4009.6	Standard polar	33892256
Nevanimibe,2TMS,isomer #1	CC(C)C1=CC=CC(C(C)C)=C1N(C(=O)N(CC1(C2=CC=C(N(C)C)C=C2)CCCC1)[Si](C)(C)C)[Si](C)(C)C	3269.7	Semi standard non polar	33892256
Nevanimibe,2TMS,isomer #1	CC(C)C1=CC=CC(C(C)C)=C1N(C(=O)N(CC1(C2=CC=C(N(C)C)C=C2)CCCC1)[Si](C)(C)C)[Si](C)(C)C	3238.5	Standard non polar	33892256
Nevanimibe,2TMS,isomer #1	CC(C)C1=CC=CC(C(C)C)=C1N(C(=O)N(CC1(C2=CC=C(N(C)C)C=C2)CCCC1)[Si](C)(C)C)[Si](C)(C)C	3724.7	Standard polar	33892256
Nevanimibe,1TBDMS,isomer #1	CC(C)C1=CC=CC(C(C)C)=C1N(C(=O)NCC1(C2=CC=C(N(C)C)C=C2)CCCC1)[Si](C)(C)C(C)(C)C	3551.1	Semi standard non polar	33892256
Nevanimibe,1TBDMS,isomer #1	CC(C)C1=CC=CC(C(C)C)=C1N(C(=O)NCC1(C2=CC=C(N(C)C)C=C2)CCCC1)[Si](C)(C)C(C)(C)C	3371.3	Standard non polar	33892256
Nevanimibe,1TBDMS,isomer #1	CC(C)C1=CC=CC(C(C)C)=C1N(C(=O)NCC1(C2=CC=C(N(C)C)C=C2)CCCC1)[Si](C)(C)C(C)(C)C	3972.5	Standard polar	33892256
Nevanimibe,1TBDMS,isomer #2	CC(C)C1=CC=CC(C(C)C)=C1NC(=O)N(CC1(C2=CC=C(N(C)C)C=C2)CCCC1)[Si](C)(C)C(C)(C)C	3638.8	Semi standard non polar	33892256
Nevanimibe,1TBDMS,isomer #2	CC(C)C1=CC=CC(C(C)C)=C1NC(=O)N(CC1(C2=CC=C(N(C)C)C=C2)CCCC1)[Si](C)(C)C(C)(C)C	3444.4	Standard non polar	33892256
Nevanimibe,1TBDMS,isomer #2	CC(C)C1=CC=CC(C(C)C)=C1NC(=O)N(CC1(C2=CC=C(N(C)C)C=C2)CCCC1)[Si](C)(C)C(C)(C)C	4074.1	Standard polar	33892256
Nevanimibe,2TBDMS,isomer #1	CC(C)C1=CC=CC(C(C)C)=C1N(C(=O)N(CC1(C2=CC=C(N(C)C)C=C2)CCCC1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3707.3	Semi standard non polar	33892256
Nevanimibe,2TBDMS,isomer #1	CC(C)C1=CC=CC(C(C)C)=C1N(C(=O)N(CC1(C2=CC=C(N(C)C)C=C2)CCCC1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3679.9	Standard non polar	33892256
Nevanimibe,2TBDMS,isomer #1	CC(C)C1=CC=CC(C(C)C)=C1N(C(=O)N(CC1(C2=CC=C(N(C)C)C=C2)CCCC1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3886.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Nevanimibe GC-MS (Non-derivatized) - 70eV, Positive	splash10-0540-1793400000-01c192d7699bdd6a616c	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nevanimibe GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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

116346

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131679

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 Nevanimibe (HMDB0255573)

MOL for HMDB0255573 (Nevanimibe)

3D MOL for HMDB0255573 (Nevanimibe)

3D SDF for HMDB0255573 (Nevanimibe)

3D-SDF for HMDB0255573 (Nevanimibe)

PDB for HMDB0255573 (Nevanimibe)

3D PDB for HMDB0255573 (Nevanimibe)

SMILES for HMDB0255573 (Nevanimibe)

INCHI for HMDB0255573 (Nevanimibe)

Structure for HMDB0255573 (Nevanimibe)

3D Structure for HMDB0255573 (Nevanimibe)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra