Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 15:28:37 UTC

Update Date

2021-09-26 23:10:41 UTC

HMDB ID

HMDB0255670

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Nivacortol

Description

Nivacortol belongs to the class of organic compounds known as estrane steroids. These are steroids with a structure based on the estrane skeleton. Based on a literature review very few articles have been published on Nivacortol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Nivacortol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Nivacortol 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


  Mrv1652309112117282D          

 32 37  0  0  0  0            999 V2000
    4.7889    2.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4969    2.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9108    2.6468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1149    2.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9052    1.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4913    1.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2872    1.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9812    0.8223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6199    1.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206    2.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0499    2.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7792    2.8847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3685    2.9369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2816    0.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4857    0.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8996    0.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1037    0.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5176    0.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7273    1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5232    1.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1093    1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3191    2.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0333    2.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6054    1.7014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3061    0.9326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7521    0.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3741   -0.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8201   -1.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6442   -1.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0222   -0.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5762    0.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0902   -1.8436    0.0000 F   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  3  0  0  0  0
 10 13  1  0  0  0  0
  6 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
 20 21  1  0  0  0  0
  5 21  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  END

HMDB0255670
     RDKit          3D
Nivacortol
 63 68  0  0  0  0  0  0  0  0999 V2000
   -5.0573   -1.5605   -2.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0036   -1.1331   -1.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9542   -0.6002    0.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1061    0.1113    0.5022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7332   -1.6701    1.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2834   -2.0322    0.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6274   -0.6444    0.8423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4785   -0.8386   -0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5034   -1.7775    0.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4861   -1.0757    1.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1527   -0.0754    0.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4220   -0.1885    0.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1373    0.7277   -0.5995 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4029    1.7185   -1.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2950    2.4494   -1.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5242    1.9089   -1.7741 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4455    0.8679   -0.9616 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4613   -0.0047   -0.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1904    0.3378    0.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1922   -0.4704    1.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4825   -1.6635    0.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4643   -2.4857    0.9786 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7541   -2.0019   -0.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7453   -1.1926   -1.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9476    1.8787   -1.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2995    0.9580   -0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0800    1.8801    1.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9469    0.3958   -0.7428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9867    1.4716   -0.8558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3683    0.8507   -1.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7089    0.2511    0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0114    1.3961    1.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1038   -1.9235   -3.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2097    0.9092   -0.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8210   -1.2437    2.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3682   -2.5638    1.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1429   -2.6176    0.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8629   -2.5902    1.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2980   -0.4150    1.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9654   -1.4302   -0.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0254   -2.6080    0.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1095   -2.2141   -0.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0154   -0.5764    2.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108   -1.8098    1.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0429   -0.9663    0.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0960    3.3002   -2.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9778    1.2698    1.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7591   -0.1889    2.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9810   -2.9256   -1.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1768   -1.4529   -1.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6835    2.9626   -0.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5396    1.6951   -2.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8385    1.4596    1.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8570    1.9649    1.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2684    2.9144    0.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6365    0.1563   -1.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0223    2.1463    0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8338    2.1303   -1.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2907    0.0904   -1.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0814    1.6500   -1.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9986    1.2166    1.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0229    2.3668    0.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2127    1.5048    2.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 14 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31  3  1  0
 31  7  1  0
 28  8  1  0
 26 11  1  0
 17 13  1  0
 24 18  1  0
  1 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 12 45  1  0
 15 46  1  0
 19 47  1  0
 20 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
 25 52  1  0
 27 53  1  0
 27 54  1  0
 27 55  1  0
 28 56  1  0
 29 57  1  0
 29 58  1  0
 30 59  1  0
 30 60  1  0
 32 61  1  0
 32 62  1  0
 32 63  1  0
M  END


  Mrv1652309112117282D          

 32 37  0  0  0  0            999 V2000
    4.7889    2.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4969    2.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9108    2.6468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1149    2.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9052    1.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4913    1.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2872    1.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9812    0.8223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6199    1.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206    2.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0499    2.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7792    2.8847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3685    2.9369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2816    0.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4857    0.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8996    0.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1037    0.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5176    0.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7273    1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5232    1.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1093    1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3191    2.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0333    2.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6054    1.7014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3061    0.9326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7521    0.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3741   -0.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8201   -1.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6442   -1.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0222   -0.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5762    0.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0902   -1.8436    0.0000 F   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  3  0  0  0  0
 10 13  1  0  0  0  0
  6 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
 20 21  1  0  0  0  0
  5 21  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255670

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CCC3C(CCC4=CC5=C(CC34C)C=NN5C3=CC=C(F)C=C3)C1CCC2(O)C#C

> <INCHI_IDENTIFIER>
InChI=1S/C28H31FN2O/c1-4-28(32)14-12-24-22-10-5-19-15-25-18(16-26(19,2)23(22)11-13-27(24,28)3)17-30-31(25)21-8-6-20(29)7-9-21/h1,6-9,15,17,22-24,32H,5,10-14,16H2,2-3H3

> <INCHI_KEY>
ZQLOAGFNRKBEAJ-UHFFFAOYSA-N

> <FORMULA>
C28H31FN2O

> <MOLECULAR_WEIGHT>
430.567

> <EXACT_MASS>
430.242041789

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
48.93580274256074

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
17-ethynyl-7-(4-fluorophenyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.0^{2,10}.0^{4,8}.0^{14,18}]icosa-4(8),5,9-trien-17-ol

> <ALOGPS_LOGP>
4.94

> <JCHEM_LOGP>
5.326057234666668

> <ALOGPS_LOGS>
-5.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.59493194220648

> <JCHEM_PKA_STRONGEST_BASIC>
2.0835603734756183

> <JCHEM_POLAR_SURFACE_AREA>
38.050000000000004

> <JCHEM_REFRACTIVITY>
125.67129999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.63e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
17-ethynyl-7-(4-fluorophenyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.0^{2,10}.0^{4,8}.0^{14,18}]icosa-4(8),5,9-trien-17-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0255670
     RDKit          3D
Nivacortol
 63 68  0  0  0  0  0  0  0  0999 V2000
   -5.0573   -1.5605   -2.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0036   -1.1331   -1.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9542   -0.6002    0.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1061    0.1113    0.5022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7332   -1.6701    1.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2834   -2.0322    0.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6274   -0.6444    0.8423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4785   -0.8386   -0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5034   -1.7775    0.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4861   -1.0757    1.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1527   -0.0754    0.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4220   -0.1885    0.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1373    0.7277   -0.5995 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4029    1.7185   -1.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2950    2.4494   -1.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5242    1.9089   -1.7741 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4455    0.8679   -0.9616 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4613   -0.0047   -0.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1904    0.3378    0.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1922   -0.4704    1.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4825   -1.6635    0.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4643   -2.4857    0.9786 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7541   -2.0019   -0.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7453   -1.1926   -1.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9476    1.8787   -1.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2995    0.9580   -0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0800    1.8801    1.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9469    0.3958   -0.7428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9867    1.4716   -0.8558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3683    0.8507   -1.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7089    0.2511    0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0114    1.3961    1.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1038   -1.9235   -3.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2097    0.9092   -0.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8210   -1.2437    2.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3682   -2.5638    1.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1429   -2.6176    0.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8629   -2.5902    1.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2980   -0.4150    1.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9654   -1.4302   -0.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0254   -2.6080    0.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1095   -2.2141   -0.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0154   -0.5764    2.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108   -1.8098    1.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0429   -0.9663    0.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0960    3.3002   -2.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9778    1.2698    1.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7591   -0.1889    2.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9810   -2.9256   -1.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1768   -1.4529   -1.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6835    2.9626   -0.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5396    1.6951   -2.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8385    1.4596    1.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8570    1.9649    1.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2684    2.9144    0.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6365    0.1563   -1.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0223    2.1463    0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8338    2.1303   -1.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2907    0.0904   -1.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0814    1.6500   -1.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9986    1.2166    1.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0229    2.3668    0.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2127    1.5048    2.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 14 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31  3  1  0
 31  7  1  0
 28  8  1  0
 26 11  1  0
 17 13  1  0
 24 18  1  0
  1 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 12 45  1  0
 15 46  1  0
 19 47  1  0
 20 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
 25 52  1  0
 27 53  1  0
 27 54  1  0
 27 55  1  0
 28 56  1  0
 29 57  1  0
 29 58  1  0
 30 59  1  0
 30 60  1  0
 32 61  1  0
 32 62  1  0
 32 63  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       8.939   5.297   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.394   3.857   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.300   4.941   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.815   4.535   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.423   3.046   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.517   1.962   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.003   2.368   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.298   1.535   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.490   2.510   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.932   3.945   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.293   4.665   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.654   5.385   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      10.021   5.482   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       6.126   0.472   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.640   0.067   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.546   1.151   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.060   0.745   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.966   1.829   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.358   3.318   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.843   3.724   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.937   2.640   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.329   4.129   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.062   4.151   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      -1.130   3.176   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0      -0.571   1.741   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      -1.404   0.445   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.698  -0.924   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.531  -2.219   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.069  -2.146   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.775  -0.777   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.942   0.519   0.000  0.00  0.00           C+0
HETATM   32  F   UNK     0      -3.902  -3.441   0.000  0.00  0.00           F+0
CONECT    1    2                                                            
CONECT    2    1    3    7   10                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   21                                                  
CONECT    6    5    7   14                                                  
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    2   11   13                                             
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13   10                                                            
CONECT   14    6   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   25                                                  
CONECT   19   18   20   23                                                  
CONECT   20   19   21                                                       
CONECT   21   20    5   16   22                                             
CONECT   22   21                                                            
CONECT   23   19   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   18   26                                                  
CONECT   26   25   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30   26                                                       
CONECT   32   29                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   74    0
END

COMPND    HMDB0255670
HETATM    1  C1  UNL     1      -5.057  -1.560  -2.318  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.004  -1.133  -1.190  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.954  -0.600   0.165  1.00  0.00           C  
HETATM    4  O1  UNL     1      -6.106   0.111   0.502  1.00  0.00           O  
HETATM    5  C4  UNL     1      -4.733  -1.670   1.186  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.283  -2.032   0.958  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.627  -0.644   0.842  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.479  -0.839  -0.135  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.503  -1.777   0.479  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.486  -1.076   1.386  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.153  -0.075   0.468  1.00  0.00           C  
HETATM   12  C11 UNL     1       2.422  -0.189   0.273  1.00  0.00           C  
HETATM   13  C12 UNL     1       3.137   0.728  -0.599  1.00  0.00           C  
HETATM   14  C13 UNL     1       2.403   1.718  -1.217  1.00  0.00           C  
HETATM   15  C14 UNL     1       3.295   2.449  -1.949  1.00  0.00           C  
HETATM   16  N1  UNL     1       4.524   1.909  -1.774  1.00  0.00           N  
HETATM   17  N2  UNL     1       4.445   0.868  -0.962  1.00  0.00           N  
HETATM   18  C15 UNL     1       5.461  -0.005  -0.491  1.00  0.00           C  
HETATM   19  C16 UNL     1       6.190   0.338   0.630  1.00  0.00           C  
HETATM   20  C17 UNL     1       7.192  -0.470   1.136  1.00  0.00           C  
HETATM   21  C18 UNL     1       7.483  -1.663   0.507  1.00  0.00           C  
HETATM   22  F1  UNL     1       8.464  -2.486   0.979  1.00  0.00           F  
HETATM   23  C19 UNL     1       6.754  -2.002  -0.610  1.00  0.00           C  
HETATM   24  C20 UNL     1       5.745  -1.193  -1.123  1.00  0.00           C  
HETATM   25  C21 UNL     1       0.948   1.879  -1.091  1.00  0.00           C  
HETATM   26  C22 UNL     1       0.300   0.958  -0.097  1.00  0.00           C  
HETATM   27  C23 UNL     1      -0.080   1.880   1.079  1.00  0.00           C  
HETATM   28  C24 UNL     1      -0.947   0.396  -0.743  1.00  0.00           C  
HETATM   29  C25 UNL     1      -1.987   1.472  -0.856  1.00  0.00           C  
HETATM   30  C26 UNL     1      -3.368   0.851  -1.015  1.00  0.00           C  
HETATM   31  C27 UNL     1      -3.709   0.251   0.337  1.00  0.00           C  
HETATM   32  C28 UNL     1      -4.011   1.396   1.275  1.00  0.00           C  
HETATM   33  H1  UNL     1      -5.104  -1.924  -3.325  1.00  0.00           H  
HETATM   34  H2  UNL     1      -6.210   0.909  -0.072  1.00  0.00           H  
HETATM   35  H3  UNL     1      -4.821  -1.244   2.188  1.00  0.00           H  
HETATM   36  H4  UNL     1      -5.368  -2.564   1.035  1.00  0.00           H  
HETATM   37  H5  UNL     1      -3.143  -2.618   0.035  1.00  0.00           H  
HETATM   38  H6  UNL     1      -2.863  -2.590   1.818  1.00  0.00           H  
HETATM   39  H7  UNL     1      -2.298  -0.415   1.867  1.00  0.00           H  
HETATM   40  H8  UNL     1      -1.965  -1.430  -0.977  1.00  0.00           H  
HETATM   41  H9  UNL     1      -1.025  -2.608   0.948  1.00  0.00           H  
HETATM   42  H10 UNL     1       0.110  -2.214  -0.353  1.00  0.00           H  
HETATM   43  H11 UNL     1       0.015  -0.576   2.238  1.00  0.00           H  
HETATM   44  H12 UNL     1       1.211  -1.810   1.744  1.00  0.00           H  
HETATM   45  H13 UNL     1       3.043  -0.966   0.741  1.00  0.00           H  
HETATM   46  H14 UNL     1       3.096   3.300  -2.562  1.00  0.00           H  
HETATM   47  H15 UNL     1       5.978   1.270   1.137  1.00  0.00           H  
HETATM   48  H16 UNL     1       7.759  -0.189   2.020  1.00  0.00           H  
HETATM   49  H17 UNL     1       6.981  -2.926  -1.094  1.00  0.00           H  
HETATM   50  H18 UNL     1       5.177  -1.453  -1.992  1.00  0.00           H  
HETATM   51  H19 UNL     1       0.684   2.963  -0.921  1.00  0.00           H  
HETATM   52  H20 UNL     1       0.540   1.695  -2.134  1.00  0.00           H  
HETATM   53  H21 UNL     1      -0.838   1.460   1.728  1.00  0.00           H  
HETATM   54  H22 UNL     1       0.857   1.965   1.706  1.00  0.00           H  
HETATM   55  H23 UNL     1      -0.268   2.914   0.727  1.00  0.00           H  
HETATM   56  H24 UNL     1      -0.636   0.156  -1.804  1.00  0.00           H  
HETATM   57  H25 UNL     1      -2.022   2.146   0.034  1.00  0.00           H  
HETATM   58  H26 UNL     1      -1.834   2.130  -1.735  1.00  0.00           H  
HETATM   59  H27 UNL     1      -3.291   0.090  -1.808  1.00  0.00           H  
HETATM   60  H28 UNL     1      -4.081   1.650  -1.263  1.00  0.00           H  
HETATM   61  H29 UNL     1      -4.999   1.217   1.750  1.00  0.00           H  
HETATM   62  H30 UNL     1      -4.023   2.367   0.740  1.00  0.00           H  
HETATM   63  H31 UNL     1      -3.213   1.505   2.058  1.00  0.00           H  
CONECT    1    2    2    2   33
CONECT    2    3
CONECT    3    4    5   31
CONECT    4   34
CONECT    5    6   35   36
CONECT    6    7   37   38
CONECT    7    8   31   39
CONECT    8    9   28   40
CONECT    9   10   41   42
CONECT   10   11   43   44
CONECT   11   12   12   26
CONECT   12   13   45
CONECT   13   14   14   17
CONECT   14   15   25
CONECT   15   16   16   46
CONECT   16   17
CONECT   17   18
CONECT   18   19   19   24
CONECT   19   20   47
CONECT   20   21   21   48
CONECT   21   22   23
CONECT   23   24   24   49
CONECT   24   50
CONECT   25   26   51   52
CONECT   26   27   28
CONECT   27   53   54   55
CONECT   28   29   56
CONECT   29   30   57   58
CONECT   30   31   59   60
CONECT   31   32
CONECT   32   61   62   63
END

HMDB0255670
     RDKit          3D
Nivacortol
 63 68  0  0  0  0  0  0  0  0999 V2000
   -5.0573   -1.5605   -2.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0036   -1.1331   -1.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9542   -0.6002    0.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1061    0.1113    0.5022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7332   -1.6701    1.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2834   -2.0322    0.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6274   -0.6444    0.8423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4785   -0.8386   -0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5034   -1.7775    0.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4861   -1.0757    1.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1527   -0.0754    0.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4220   -0.1885    0.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1373    0.7277   -0.5995 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4029    1.7185   -1.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2950    2.4494   -1.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5242    1.9089   -1.7741 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4455    0.8679   -0.9616 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4613   -0.0047   -0.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1904    0.3378    0.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1922   -0.4704    1.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4825   -1.6635    0.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4643   -2.4857    0.9786 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7541   -2.0019   -0.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7453   -1.1926   -1.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9476    1.8787   -1.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2995    0.9580   -0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0800    1.8801    1.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9469    0.3958   -0.7428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9867    1.4716   -0.8558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3683    0.8507   -1.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7089    0.2511    0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0114    1.3961    1.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1038   -1.9235   -3.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2097    0.9092   -0.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8210   -1.2437    2.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3682   -2.5638    1.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1429   -2.6176    0.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8629   -2.5902    1.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2980   -0.4150    1.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9654   -1.4302   -0.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0254   -2.6080    0.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1095   -2.2141   -0.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0154   -0.5764    2.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108   -1.8098    1.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0429   -0.9663    0.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0960    3.3002   -2.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9778    1.2698    1.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7591   -0.1889    2.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9810   -2.9256   -1.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1768   -1.4529   -1.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6835    2.9626   -0.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5396    1.6951   -2.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8385    1.4596    1.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8570    1.9649    1.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2684    2.9144    0.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6365    0.1563   -1.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0223    2.1463    0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8338    2.1303   -1.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2907    0.0904   -1.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0814    1.6500   -1.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9986    1.2166    1.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0229    2.3668    0.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2127    1.5048    2.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 14 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31  3  1  0
 31  7  1  0
 28  8  1  0
 26 11  1  0
 17 13  1  0
 24 18  1  0
  1 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 12 45  1  0
 15 46  1  0
 19 47  1  0
 20 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
 25 52  1  0
 27 53  1  0
 27 54  1  0
 27 55  1  0
 28 56  1  0
 29 57  1  0
 29 58  1  0
 30 59  1  0
 30 60  1  0
 32 61  1  0
 32 62  1  0
 32 63  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₈H₃₁FN₂O

Average Molecular Weight

430.567

Monoisotopic Molecular Weight

430.242041789

IUPAC Name

17-ethynyl-7-(4-fluorophenyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.0^{2,10}.0^{4,8}.0^{14,18}]icosa-4(8),5,9-trien-17-ol

Traditional Name

17-ethynyl-7-(4-fluorophenyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.0^{2,10}.0^{4,8}.0^{14,18}]icosa-4(8),5,9-trien-17-ol

CAS Registry Number

Not Available

SMILES

CC12CCC3C(CCC4=CC5=C(CC34C)C=NN5C3=CC=C(F)C=C3)C1CCC2(O)C#C

InChI Identifier

InChI=1S/C28H31FN2O/c1-4-28(32)14-12-24-22-10-5-19-15-25-18(16-26(19,2)23(22)11-13-27(24,28)3)17-30-31(25)21-8-6-20(29)7-9-21/h1,6-9,15,17,22-24,32H,5,10-14,16H2,2-3H3

InChI Key

ZQLOAGFNRKBEAJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as estrane steroids. These are steroids with a structure based on the estrane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Estrane steroids

Direct Parent

Estrane steroids

Alternative Parents

Substituents

17-hydroxysteroid
Hydroxysteroid
Estrane-skeleton
Phenylpyrazole
Halobenzene
Fluorobenzene
Benzenoid
Ynone
Monocyclic benzene moiety
Aryl halide
Aryl fluoride
Heteroaromatic compound
Tertiary alcohol
Pyrazole
Cyclic alcohol
Azole
Acetylide
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.94	ALOGPS
logP	5.33	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	17.59	ChemAxon
pKa (Strongest Basic)	2.08	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	38.05 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	125.67 m³·mol⁻¹	ChemAxon
Polarizability	48.94 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	244.733	30932474
DeepCCS	[M+Na]+	219.961	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Nivacortol	CC12CCC3C(CCC4=CC5=C(CC34C)C=NN5C3=CC=C(F)C=C3)C1CCC2(O)C#C	4849.3	Standard polar	33892256
Nivacortol	CC12CCC3C(CCC4=CC5=C(CC34C)C=NN5C3=CC=C(F)C=C3)C1CCC2(O)C#C	3296.0	Standard non polar	33892256
Nivacortol	CC12CCC3C(CCC4=CC5=C(CC34C)C=NN5C3=CC=C(F)C=C3)C1CCC2(O)C#C	3519.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Nivacortol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0uxr-0336900000-c8ae5a22ce73fab11127	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nivacortol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nivacortol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nivacortol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	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

11317528

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Nivacortol

METLIN ID

Not Available

PubChem Compound

14751698

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 Nivacortol (HMDB0255670)

MOL for HMDB0255670 (Nivacortol)

3D MOL for HMDB0255670 (Nivacortol)

3D SDF for HMDB0255670 (Nivacortol)

3D-SDF for HMDB0255670 (Nivacortol)

PDB for HMDB0255670 (Nivacortol)

3D PDB for HMDB0255670 (Nivacortol)

SMILES for HMDB0255670 (Nivacortol)

INCHI for HMDB0255670 (Nivacortol)

Structure for HMDB0255670 (Nivacortol)

3D Structure for HMDB0255670 (Nivacortol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra