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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 15:04:28 UTC

Update Date

2021-09-26 23:10:13 UTC

HMDB ID

HMDB0255437

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Naloxonazine

Description

14-{2-[10,17-dihydroxy-4-(prop-2-en-1-yl)-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7(18),8,10-trien-14-ylidene]hydrazin-1-ylidene}-4-(prop-2-en-1-yl)-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7(18),8,10-triene-10,17-diol belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene. Based on a literature review very few articles have been published on 14-{2-[10,17-dihydroxy-4-(prop-2-en-1-yl)-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7(18),8,10-trien-14-ylidene]hydrazin-1-ylidene}-4-(prop-2-en-1-yl)-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7(18),8,10-triene-10,17-diol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Naloxonazine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Naloxonazine 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


  Mrv1652309112117042D          

 48 57  0  0  0  0            999 V2000
   -4.7608   -0.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9545   -0.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4002   -1.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5938   -1.2452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0193   -1.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8 47  1  0  0  0  0
 37 48  1  0  0  0  0
M  END

HMDB0255437
     RDKit          3D
Naloxonazine
 90 99  0  0  0  0  0  0  0  0999 V2000
   -8.4041   -0.9256   -1.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3651   -1.9855   -0.5755 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0019   -1.8631   -0.2582 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7533    0.7065   -0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5066    0.7466   -0.5368 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4224    0.8413    0.4940 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6415    0.4537    0.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0105   -0.0629   -1.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9635   -2.2093    0.9673 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3885   -1.2037   -0.5585 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1060    1.1523   -1.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3029    2.3305   -1.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
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 35 74  1  0
 36 75  1  0
 36 76  1  0
 38 77  1  0
 38 78  1  0
 39 79  1  0
 40 80  1  0
 40 81  1  0
 41 82  1  0
 43 83  1  0
 43 84  1  0
 44 85  1  0
 44 86  1  0
 46 87  1  0
 47 88  1  0
 48 89  1  0
 48 90  1  0
M  END


  Mrv1652309112117042D          

 48 57  0  0  0  0            999 V2000
   -4.7608   -0.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9545   -0.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4002   -1.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5938   -1.2452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0193   -1.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1512   -1.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8961   -0.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2207   -1.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4950   -1.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0567   -2.5929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8638   -2.4218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1191   -1.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5602   -1.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8730   -0.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8469   -0.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4371    0.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2556    0.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5543   -0.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0315   -0.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1596   -0.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9449   -1.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6104   -1.9798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3221   -1.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1707   -1.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6908   -0.9743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3791   -0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4882   -2.3919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3145   -0.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1721    0.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8935    1.2248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0313    2.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3958    2.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6224    2.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4241    0.5595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3266   -2.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8283   -1.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5815   -0.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3438   -0.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1788    0.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3806    0.7492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7578    0.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0510    0.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2401    1.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3270    1.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1344    1.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0378    1.3272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3680   -0.5321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4411    0.2044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  4  0  0  0
 11 12  2  0  0  0  0
 12 13  1  4  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  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
 25 26  2  0  0  0  0
 18 26  1  0  0  0  0
 24 27  1  0  0  0  0
 20 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 16 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 15 34  1  0  0  0  0
  9 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
  7 37  1  0  0  0  0
 37 38  1  0  0  0  0
  4 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
  7 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 40 45  1  0  0  0  0
 43 46  1  0  0  0  0
 42 47  1  0  0  0  0
  8 47  1  0  0  0  0
 37 48  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255437

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=C2OC3C(CCC4(O)C5CC(C=C1)=C2C34CCN5CC=C)=NN=C1CCC2(O)C3CC4=C5C(OC1C25CCN3CC=C)=C(O)C=C4

> <INCHI_IDENTIFIER>
InChI=1S/C38H42N4O6/c1-3-15-41-17-13-35-29-21-5-7-25(43)31(29)47-33(35)23(9-11-37(35,45)27(41)19-21)39-40-24-10-12-38(46)28-20-22-6-8-26(44)32-30(22)36(38,34(24)48-32)14-18-42(28)16-4-2/h3-8,27-28,33-34,43-46H,1-2,9-20H2

> <INCHI_KEY>
AJPSBXJNFJCCBI-UHFFFAOYSA-N

> <FORMULA>
C38H42N4O6

> <MOLECULAR_WEIGHT>
650.776

> <EXACT_MASS>
650.310435088

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
68.82504361043314

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-{2-[10,17-dihydroxy-4-(prop-2-en-1-yl)-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10-trien-14-ylidene]hydrazin-1-ylidene}-4-(prop-2-en-1-yl)-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10-triene-10,17-diol

> <ALOGPS_LOGP>
3.24

> <JCHEM_LOGP>
2.932947158311732

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
10.42903637672831

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.852469479830347

> <JCHEM_PKA_STRONGEST_BASIC>
8.879366288060195

> <JCHEM_POLAR_SURFACE_AREA>
130.58

> <JCHEM_REFRACTIVITY>
179.9586

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-{2-[10,17-dihydroxy-4-(prop-2-en-1-yl)-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10-trien-14-ylidene]hydrazin-1-ylidene}-4-(prop-2-en-1-yl)-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10-triene-10,17-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0255437
     RDKit          3D
Naloxonazine
 90 99  0  0  0  0  0  0  0  0999 V2000
   -8.4041   -0.9256   -1.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3651   -1.9855   -0.5755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1726   -2.5572    0.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0019   -1.8631   -0.2582 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4537   -1.9788   -1.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7022   -0.7251   -1.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0005   -0.0637   -0.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7438    1.0423   -0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6809    0.9612    0.8379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2767    2.1213    1.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9020    3.3306    0.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9330    3.3874   -0.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6184    4.6172   -0.8823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3528    2.1959   -0.7198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3452    1.8904   -1.6602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7643    0.6067   -1.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7533    0.7065   -0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5066    0.7466   -0.5368 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4224    0.8413    0.4940 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6415    0.4537    0.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0105   -0.0629   -1.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9244   -1.2290   -0.9604 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0067   -1.1331    0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9635   -2.2093    0.9673 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3885   -1.2037   -0.5585 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6981   -0.1309   -1.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1060    1.1523   -1.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3029    2.3305   -1.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6807    3.4971   -1.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8483    3.5161   -0.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2241    4.6747    0.0837 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6451    2.3560    0.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2969    1.2286   -0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9795    0.1172    0.8565 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9894    0.0504    1.9359 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3714   -0.3166    1.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4193   -1.2479    0.4249 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3635   -2.2708    0.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7361   -1.7382    0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7335   -1.8974    1.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6274    0.5486    1.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9107    1.9677    1.5137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1998    0.7587    1.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0193   -0.4357    1.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7988   -1.0405    0.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1324   -2.1879   -0.0361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1944   -1.4266    0.8297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9951   -0.3300    1.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3528   -0.6007   -1.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5589   -0.3096   -1.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3553   -2.4793   -0.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0895   -3.6234   -0.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3729   -2.5792    1.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2862   -2.1544   -2.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8113   -2.8907   -1.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3710    0.0065   -2.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9364   -1.0669   -2.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0436    2.1078    2.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3942    4.2288    0.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8947    4.6358   -1.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3659    0.1717   -2.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3384    0.7335   -1.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0619   -0.4592   -1.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2945   -1.4826   -1.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2902   -2.1242   -0.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2843   -3.0393    0.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4215   -2.1840   -1.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8079   -0.0694   -1.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2674   -0.3592   -2.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9500    2.2616   -2.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8410    4.4122   -2.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3103    5.5747   -0.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6242   -0.6704    2.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0555    1.0324    2.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9330   -0.6857    2.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9119    0.6239    1.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1421   -2.9435   -0.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4271   -2.8761    1.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9145   -1.1864   -0.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7098   -1.4860    0.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6050   -2.4470    1.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3034    0.1153    2.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3405    0.8811    1.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8343    1.6846    1.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3335   -1.2006    1.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6789   -0.1401    2.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4664   -2.4653    0.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0601   -2.2815    1.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8404   -0.2991    2.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0806   -0.5055    1.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  3
 34 41  1  0
 41 42  1  0
 17 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 47  4  1  0
 16  7  1  0
 41 20  1  0
 45  7  1  0
 14  8  1  0
 34 23  1  0
 48  9  1  0
 37 25  1  0
 33 27  1  0
 42 32  1  0
  1 49  1  0
  1 50  1  0
  2 51  1  0
  3 52  1  0
  3 53  1  0
  5 54  1  0
  5 55  1  0
  6 56  1  0
  6 57  1  0
 10 58  1  0
 11 59  1  0
 13 60  1  0
 16 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  0
 22 65  1  0
 24 66  1  0
 25 67  1  0
 26 68  1  0
 26 69  1  0
 28 70  1  0
 29 71  1  0
 31 72  1  0
 35 73  1  0
 35 74  1  0
 36 75  1  0
 36 76  1  0
 38 77  1  0
 38 78  1  0
 39 79  1  0
 40 80  1  0
 40 81  1  0
 41 82  1  0
 43 83  1  0
 43 84  1  0
 44 85  1  0
 44 86  1  0
 46 87  1  0
 47 88  1  0
 48 89  1  0
 48 90  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      -8.887  -1.835   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.382  -1.509   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.347  -2.650   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -4.842  -2.324   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -3.769  -3.554   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.149  -2.809   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.673  -1.250   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.412  -2.138   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.924  -3.695   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       0.106  -4.840   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0       1.612  -4.521   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       2.089  -3.056   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.046  -1.936   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.630  -0.552   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.448  -0.278   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.549   1.188   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.077   1.168   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.635  -0.229   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.659  -1.435   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.031  -1.204   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.631  -2.757   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.873  -3.696   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       6.201  -2.868   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.785  -3.043   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.756  -1.819   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.174  -0.390   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       8.378  -4.465   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.454  -0.087   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.188   1.570   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0       3.534   2.286   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       3.792   3.805   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.605   4.787   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.162   4.250   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       2.658   1.044   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -2.476  -4.029   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.413  -2.591   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.952  -1.136   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.375  -0.768   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.067   0.785   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.577   1.399   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.414   0.317   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.095   0.524   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.448   2.084   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.610   3.247   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -2.118   2.893   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       1.937   2.477   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       0.687  -0.993   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -2.690   0.382   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   38                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   37   41                                             
CONECT    8    7    9   47                                                  
CONECT    9    8   10   35                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   21                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20   34                                             
CONECT   16   15   17   30                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   26                                                  
CONECT   19   18   20   23                                                  
CONECT   20   19   15   21   28                                             
CONECT   21   20   12   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   19   24                                                  
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25   18                                                       
CONECT   27   24                                                            
CONECT   28   20   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   16   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   15                                                            
CONECT   35    9   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36    7   38   48                                             
CONECT   38   37    4   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   45                                                  
CONECT   41   40    7   42                                                  
CONECT   42   41   43   47                                                  
CONECT   43   42   44   46                                                  
CONECT   44   43   45                                                       
CONECT   45   44   40                                                       
CONECT   46   43                                                            
CONECT   47   42    8                                                       
CONECT   48   37                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  114    0
END

COMPND    HMDB0255437
HETATM    1  C1  UNL     1      -8.404  -0.926  -1.357  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.365  -1.986  -0.576  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.173  -2.557   0.082  1.00  0.00           C  
HETATM    4  N1  UNL     1      -6.002  -1.863  -0.258  1.00  0.00           N  
HETATM    5  C4  UNL     1      -5.454  -1.979  -1.533  1.00  0.00           C  
HETATM    6  C5  UNL     1      -4.702  -0.725  -1.900  1.00  0.00           C  
HETATM    7  C6  UNL     1      -4.001  -0.064  -0.753  1.00  0.00           C  
HETATM    8  C7  UNL     1      -4.744   1.042  -0.127  1.00  0.00           C  
HETATM    9  C8  UNL     1      -5.681   0.961   0.838  1.00  0.00           C  
HETATM   10  C9  UNL     1      -6.277   2.121   1.234  1.00  0.00           C  
HETATM   11  C10 UNL     1      -5.902   3.331   0.641  1.00  0.00           C  
HETATM   12  C11 UNL     1      -4.933   3.387  -0.346  1.00  0.00           C  
HETATM   13  O1  UNL     1      -4.618   4.617  -0.882  1.00  0.00           O  
HETATM   14  C12 UNL     1      -4.353   2.196  -0.720  1.00  0.00           C  
HETATM   15  O2  UNL     1      -3.345   1.890  -1.660  1.00  0.00           O  
HETATM   16  C13 UNL     1      -2.764   0.607  -1.306  1.00  0.00           C  
HETATM   17  C14 UNL     1      -1.753   0.706  -0.254  1.00  0.00           C  
HETATM   18  N2  UNL     1      -0.507   0.747  -0.537  1.00  0.00           N  
HETATM   19  N3  UNL     1       0.422   0.841   0.494  1.00  0.00           N  
HETATM   20  C15 UNL     1       1.641   0.454   0.250  1.00  0.00           C  
HETATM   21  C16 UNL     1       2.011  -0.063  -1.073  1.00  0.00           C  
HETATM   22  C17 UNL     1       2.924  -1.229  -0.960  1.00  0.00           C  
HETATM   23  C18 UNL     1       4.007  -1.133   0.054  1.00  0.00           C  
HETATM   24  O3  UNL     1       3.964  -2.209   0.967  1.00  0.00           O  
HETATM   25  C19 UNL     1       5.388  -1.204  -0.558  1.00  0.00           C  
HETATM   26  C20 UNL     1       5.698  -0.131  -1.559  1.00  0.00           C  
HETATM   27  C21 UNL     1       5.106   1.152  -1.145  1.00  0.00           C  
HETATM   28  C22 UNL     1       5.303   2.330  -1.858  1.00  0.00           C  
HETATM   29  C23 UNL     1       4.681   3.497  -1.451  1.00  0.00           C  
HETATM   30  C24 UNL     1       3.848   3.516  -0.329  1.00  0.00           C  
HETATM   31  O4  UNL     1       3.224   4.675   0.084  1.00  0.00           O  
HETATM   32  C25 UNL     1       3.645   2.356   0.385  1.00  0.00           C  
HETATM   33  C26 UNL     1       4.297   1.229  -0.070  1.00  0.00           C  
HETATM   34  C27 UNL     1       3.979   0.117   0.856  1.00  0.00           C  
HETATM   35  C28 UNL     1       4.989   0.050   1.936  1.00  0.00           C  
HETATM   36  C29 UNL     1       6.371  -0.317   1.460  1.00  0.00           C  
HETATM   37  N4  UNL     1       6.419  -1.248   0.425  1.00  0.00           N  
HETATM   38  C30 UNL     1       7.364  -2.271   0.397  1.00  0.00           C  
HETATM   39  C31 UNL     1       8.736  -1.738   0.180  1.00  0.00           C  
HETATM   40  C32 UNL     1       9.733  -1.897   1.029  1.00  0.00           C  
HETATM   41  C33 UNL     1       2.627   0.549   1.344  1.00  0.00           C  
HETATM   42  O5  UNL     1       2.911   1.968   1.514  1.00  0.00           O  
HETATM   43  C34 UNL     1      -2.200   0.759   1.153  1.00  0.00           C  
HETATM   44  C35 UNL     1      -3.019  -0.436   1.511  1.00  0.00           C  
HETATM   45  C36 UNL     1      -3.799  -1.041   0.371  1.00  0.00           C  
HETATM   46  O6  UNL     1      -3.132  -2.188  -0.036  1.00  0.00           O  
HETATM   47  C37 UNL     1      -5.194  -1.427   0.830  1.00  0.00           C  
HETATM   48  C38 UNL     1      -5.995  -0.330   1.495  1.00  0.00           C  
HETATM   49  H1  UNL     1      -9.353  -0.601  -1.788  1.00  0.00           H  
HETATM   50  H2  UNL     1      -7.559  -0.310  -1.614  1.00  0.00           H  
HETATM   51  H3  UNL     1      -9.355  -2.479  -0.413  1.00  0.00           H  
HETATM   52  H4  UNL     1      -7.089  -3.623  -0.246  1.00  0.00           H  
HETATM   53  H5  UNL     1      -7.373  -2.579   1.189  1.00  0.00           H  
HETATM   54  H6  UNL     1      -6.286  -2.154  -2.280  1.00  0.00           H  
HETATM   55  H7  UNL     1      -4.811  -2.891  -1.684  1.00  0.00           H  
HETATM   56  H8  UNL     1      -5.371   0.006  -2.379  1.00  0.00           H  
HETATM   57  H9  UNL     1      -3.936  -1.067  -2.670  1.00  0.00           H  
HETATM   58  H10 UNL     1      -7.044   2.108   2.013  1.00  0.00           H  
HETATM   59  H11 UNL     1      -6.394   4.229   0.975  1.00  0.00           H  
HETATM   60  H12 UNL     1      -3.895   4.636  -1.614  1.00  0.00           H  
HETATM   61  H13 UNL     1      -2.366   0.172  -2.219  1.00  0.00           H  
HETATM   62  H14 UNL     1       2.338   0.733  -1.777  1.00  0.00           H  
HETATM   63  H15 UNL     1       1.062  -0.459  -1.564  1.00  0.00           H  
HETATM   64  H16 UNL     1       3.294  -1.483  -1.983  1.00  0.00           H  
HETATM   65  H17 UNL     1       2.290  -2.124  -0.693  1.00  0.00           H  
HETATM   66  H18 UNL     1       4.284  -3.039   0.577  1.00  0.00           H  
HETATM   67  H19 UNL     1       5.422  -2.184  -1.119  1.00  0.00           H  
HETATM   68  H20 UNL     1       6.808  -0.069  -1.622  1.00  0.00           H  
HETATM   69  H21 UNL     1       5.267  -0.359  -2.565  1.00  0.00           H  
HETATM   70  H22 UNL     1       5.950   2.262  -2.716  1.00  0.00           H  
HETATM   71  H23 UNL     1       4.841   4.412  -2.012  1.00  0.00           H  
HETATM   72  H24 UNL     1       3.310   5.575  -0.363  1.00  0.00           H  
HETATM   73  H25 UNL     1       4.624  -0.670   2.711  1.00  0.00           H  
HETATM   74  H26 UNL     1       5.055   1.032   2.442  1.00  0.00           H  
HETATM   75  H27 UNL     1       6.933  -0.686   2.342  1.00  0.00           H  
HETATM   76  H28 UNL     1       6.912   0.624   1.137  1.00  0.00           H  
HETATM   77  H29 UNL     1       7.142  -2.944  -0.480  1.00  0.00           H  
HETATM   78  H30 UNL     1       7.427  -2.876   1.334  1.00  0.00           H  
HETATM   79  H31 UNL     1       8.914  -1.186  -0.744  1.00  0.00           H  
HETATM   80  H32 UNL     1      10.710  -1.486   0.814  1.00  0.00           H  
HETATM   81  H33 UNL     1       9.605  -2.447   1.972  1.00  0.00           H  
HETATM   82  H34 UNL     1       2.303   0.115   2.295  1.00  0.00           H  
HETATM   83  H35 UNL     1      -1.341   0.881   1.855  1.00  0.00           H  
HETATM   84  H36 UNL     1      -2.834   1.685   1.258  1.00  0.00           H  
HETATM   85  H37 UNL     1      -2.334  -1.201   1.935  1.00  0.00           H  
HETATM   86  H38 UNL     1      -3.679  -0.140   2.358  1.00  0.00           H  
HETATM   87  H39 UNL     1      -2.466  -2.465   0.647  1.00  0.00           H  
HETATM   88  H40 UNL     1      -5.060  -2.281   1.571  1.00  0.00           H  
HETATM   89  H41 UNL     1      -5.840  -0.299   2.592  1.00  0.00           H  
HETATM   90  H42 UNL     1      -7.081  -0.505   1.351  1.00  0.00           H  
CONECT    1    2    2   49   50
CONECT    2    3   51
CONECT    3    4   52   53
CONECT    4    5   47
CONECT    5    6   54   55
CONECT    6    7   56   57
CONECT    7    8   16   45
CONECT    8    9    9   14
CONECT    9   10   48
CONECT   10   11   11   58
CONECT   11   12   59
CONECT   12   13   14   14
CONECT   13   60
CONECT   14   15
CONECT   15   16
CONECT   16   17   61
CONECT   17   18   18   43
CONECT   18   19
CONECT   19   20   20
CONECT   20   21   41
CONECT   21   22   62   63
CONECT   22   23   64   65
CONECT   23   24   25   34
CONECT   24   66
CONECT   25   26   37   67
CONECT   26   27   68   69
CONECT   27   28   28   33
CONECT   28   29   70
CONECT   29   30   30   71
CONECT   30   31   32
CONECT   31   72
CONECT   32   33   33   42
CONECT   33   34
CONECT   34   35   41
CONECT   35   36   73   74
CONECT   36   37   75   76
CONECT   37   38
CONECT   38   39   77   78
CONECT   39   40   40   79
CONECT   40   80   81
CONECT   41   42   82
CONECT   43   44   83   84
CONECT   44   45   85   86
CONECT   45   46   47
CONECT   46   87
CONECT   47   48   88
CONECT   48   89   90
END

HMDB0255437
     RDKit          3D
Naloxonazine
 90 99  0  0  0  0  0  0  0  0999 V2000
   -8.4041   -0.9256   -1.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3651   -1.9855   -0.5755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1726   -2.5572    0.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0019   -1.8631   -0.2582 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4537   -1.9788   -1.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7022   -0.7251   -1.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0005   -0.0637   -0.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7438    1.0423   -0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6809    0.9612    0.8379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2767    2.1213    1.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9020    3.3306    0.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9330    3.3874   -0.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6184    4.6172   -0.8823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3528    2.1959   -0.7198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3452    1.8904   -1.6602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7643    0.6067   -1.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7533    0.7065   -0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5066    0.7466   -0.5368 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4224    0.8413    0.4940 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6415    0.4537    0.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0105   -0.0629   -1.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9244   -1.2290   -0.9604 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0067   -1.1331    0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9635   -2.2093    0.9673 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3885   -1.2037   -0.5585 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6981   -0.1309   -1.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1060    1.1523   -1.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3029    2.3305   -1.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6807    3.4971   -1.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6451    2.3560    0.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2969    1.2286   -0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9795    0.1172    0.8565 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9894    0.0504    1.9359 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3714   -0.3166    1.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4193   -1.2479    0.4249 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3635   -2.2708    0.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7361   -1.7382    0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7335   -1.8974    1.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6274    0.5486    1.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9107    1.9677    1.5137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1998    0.7587    1.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0193   -0.4357    1.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7988   -1.0405    0.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1324   -2.1879   -0.0361 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3710    0.0065   -2.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0436    2.1078    2.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2945   -1.4826   -1.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2902   -2.1242   -0.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2843   -3.0393    0.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4215   -2.1840   -1.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8079   -0.0694   -1.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2674   -0.3592   -2.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9500    2.2616   -2.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8410    4.4122   -2.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3103    5.5747   -0.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6242   -0.6704    2.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0555    1.0324    2.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9330   -0.6857    2.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9119    0.6239    1.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1421   -2.9435   -0.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4271   -2.8761    1.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9145   -1.1864   -0.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7098   -1.4860    0.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6050   -2.4470    1.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3034    0.1153    2.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3405    0.8811    1.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8343    1.6846    1.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3335   -1.2006    1.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6789   -0.1401    2.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4664   -2.4653    0.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0601   -2.2815    1.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8404   -0.2991    2.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0806   -0.5055    1.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
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 48 90  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₈H₄₂N₄O₆

Average Molecular Weight

650.776

Monoisotopic Molecular Weight

650.310435088

IUPAC Name

14-{2-[10,17-dihydroxy-4-(prop-2-en-1-yl)-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10-trien-14-ylidene]hydrazin-1-ylidene}-4-(prop-2-en-1-yl)-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10-triene-10,17-diol

Traditional Name

CAS Registry Number

Not Available

SMILES

OC1=C2OC3C(CCC4(O)C5CC(C=C1)=C2C34CCN5CC=C)=NN=C1CCC2(O)C3CC4=C5C(OC1C25CCN3CC=C)=C(O)C=C4

InChI Identifier

InChI=1S/C38H42N4O6/c1-3-15-41-17-13-35-29-21-5-7-25(43)31(29)47-33(35)23(9-11-37(35,45)27(41)19-21)39-40-24-10-12-38(46)28-20-22-6-8-26(44)32-30(22)36(38,34(24)48-32)14-18-42(28)16-4-2/h3-8,27-28,33-34,43-46H,1-2,9-20H2

InChI Key

AJPSBXJNFJCCBI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenanthrenes and derivatives

Sub Class

Not Available

Direct Parent

Phenanthrenes and derivatives

Alternative Parents

Substituents

Phenanthrene
Tetralin
Coumaran
Ketazine
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Azine
Piperidine
Cyclic alcohol
Tertiary alcohol
Tertiary amine
1,2-aminoalcohol
Tertiary aliphatic amine
Azacycle
Oxacycle
Ether
Organoheterocyclic compound
Alcohol
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Amine
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

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	3.24	ALOGPS
logP	2.93	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	9.85	ChemAxon
pKa (Strongest Basic)	8.88	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	130.58 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	179.96 m³·mol⁻¹	ChemAxon
Polarizability	68.83 Å³	ChemAxon
Number of Rings	10	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	285.851	30932474
DeepCCS	[M+Na]+	260.277	30932474
AllCCS	[M+H]+	245.9	32859911
AllCCS	[M+H-H2O]+	245.5	32859911
AllCCS	[M+NH4]+	246.3	32859911
AllCCS	[M+Na]+	246.4	32859911
AllCCS	[M-H]-	215.9	32859911
AllCCS	[M+Na-2H]-	218.4	32859911
AllCCS	[M+HCOO]-	221.2	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Naloxonazine,1TMS,isomer #1	C=CCN1CCC23C4=C5C=CC(O)=C4OC2C(=NN=C2CCC4(O)C6CC7=CC=C(O[Si](C)(C)C)C8=C7C4(CCN6CC=C)C2O8)CCC3(O)C1C5	5202.8	Semi standard non polar	33892256
Naloxonazine,1TMS,isomer #1	C=CCN1CCC23C4=C5C=CC(O)=C4OC2C(=NN=C2CCC4(O)C6CC7=CC=C(O[Si](C)(C)C)C8=C7C4(CCN6CC=C)C2O8)CCC3(O)C1C5	5139.3	Standard non polar	33892256
Naloxonazine,1TMS,isomer #1	C=CCN1CCC23C4=C5C=CC(O)=C4OC2C(=NN=C2CCC4(O)C6CC7=CC=C(O[Si](C)(C)C)C8=C7C4(CCN6CC=C)C2O8)CCC3(O)C1C5	7080.5	Standard polar	33892256
Naloxonazine,1TMS,isomer #2	C=CCN1CCC23C4=C5C=CC(O)=C4OC2C(=NN=C2CCC4(O[Si](C)(C)C)C6CC7=CC=C(O)C8=C7C4(CCN6CC=C)C2O8)CCC3(O)C1C5	5127.9	Semi standard non polar	33892256
Naloxonazine,1TMS,isomer #2	C=CCN1CCC23C4=C5C=CC(O)=C4OC2C(=NN=C2CCC4(O[Si](C)(C)C)C6CC7=CC=C(O)C8=C7C4(CCN6CC=C)C2O8)CCC3(O)C1C5	5146.5	Standard non polar	33892256
Naloxonazine,1TMS,isomer #2	C=CCN1CCC23C4=C5C=CC(O)=C4OC2C(=NN=C2CCC4(O[Si](C)(C)C)C6CC7=CC=C(O)C8=C7C4(CCN6CC=C)C2O8)CCC3(O)C1C5	7090.5	Standard polar	33892256
Naloxonazine,2TMS,isomer #1	C=CCN1CCC23C4=C5C=CC(O[Si](C)(C)C)=C4OC2C(=NN=C2CCC4(O)C6CC7=CC=C(O[Si](C)(C)C)C8=C7C4(CCN6CC=C)C2O8)CCC3(O)C1C5	5118.9	Semi standard non polar	33892256
Naloxonazine,2TMS,isomer #1	C=CCN1CCC23C4=C5C=CC(O[Si](C)(C)C)=C4OC2C(=NN=C2CCC4(O)C6CC7=CC=C(O[Si](C)(C)C)C8=C7C4(CCN6CC=C)C2O8)CCC3(O)C1C5	5122.2	Standard non polar	33892256
Naloxonazine,2TMS,isomer #1	C=CCN1CCC23C4=C5C=CC(O[Si](C)(C)C)=C4OC2C(=NN=C2CCC4(O)C6CC7=CC=C(O[Si](C)(C)C)C8=C7C4(CCN6CC=C)C2O8)CCC3(O)C1C5	6933.1	Standard polar	33892256
Naloxonazine,2TMS,isomer #2	C=CCN1CCC23C4=C5C=CC(O)=C4OC2C(=NN=C2CCC4(O[Si](C)(C)C)C6CC7=CC=C(O[Si](C)(C)C)C8=C7C4(CCN6CC=C)C2O8)CCC3(O)C1C5	5036.0	Semi standard non polar	33892256
Naloxonazine,2TMS,isomer #2	C=CCN1CCC23C4=C5C=CC(O)=C4OC2C(=NN=C2CCC4(O[Si](C)(C)C)C6CC7=CC=C(O[Si](C)(C)C)C8=C7C4(CCN6CC=C)C2O8)CCC3(O)C1C5	5123.1	Standard non polar	33892256
Naloxonazine,2TMS,isomer #2	C=CCN1CCC23C4=C5C=CC(O)=C4OC2C(=NN=C2CCC4(O[Si](C)(C)C)C6CC7=CC=C(O[Si](C)(C)C)C8=C7C4(CCN6CC=C)C2O8)CCC3(O)C1C5	6925.7	Standard polar	33892256
Naloxonazine,2TMS,isomer #3	C=CCN1CCC23C4=C5C=CC(O[Si](C)(C)C)=C4OC2C(=NN=C2CCC4(O[Si](C)(C)C)C6CC7=CC=C(O)C8=C7C4(CCN6CC=C)C2O8)CCC3(O)C1C5	5036.7	Semi standard non polar	33892256
Naloxonazine,2TMS,isomer #3	C=CCN1CCC23C4=C5C=CC(O[Si](C)(C)C)=C4OC2C(=NN=C2CCC4(O[Si](C)(C)C)C6CC7=CC=C(O)C8=C7C4(CCN6CC=C)C2O8)CCC3(O)C1C5	5123.9	Standard non polar	33892256
Naloxonazine,2TMS,isomer #3	C=CCN1CCC23C4=C5C=CC(O[Si](C)(C)C)=C4OC2C(=NN=C2CCC4(O[Si](C)(C)C)C6CC7=CC=C(O)C8=C7C4(CCN6CC=C)C2O8)CCC3(O)C1C5	6928.5	Standard polar	33892256
Naloxonazine,2TMS,isomer #4	C=CCN1CCC23C4=C5C=CC(O)=C4OC2C(=NN=C2CCC4(O[Si](C)(C)C)C6CC7=CC=C(O)C8=C7C4(CCN6CC=C)C2O8)CCC3(O[Si](C)(C)C)C1C5	4958.7	Semi standard non polar	33892256
Naloxonazine,2TMS,isomer #4	C=CCN1CCC23C4=C5C=CC(O)=C4OC2C(=NN=C2CCC4(O[Si](C)(C)C)C6CC7=CC=C(O)C8=C7C4(CCN6CC=C)C2O8)CCC3(O[Si](C)(C)C)C1C5	5121.6	Standard non polar	33892256
Naloxonazine,2TMS,isomer #4	C=CCN1CCC23C4=C5C=CC(O)=C4OC2C(=NN=C2CCC4(O[Si](C)(C)C)C6CC7=CC=C(O)C8=C7C4(CCN6CC=C)C2O8)CCC3(O[Si](C)(C)C)C1C5	6920.9	Standard polar	33892256
Naloxonazine,3TMS,isomer #1	C=CCN1CCC23C4=C5C=CC(O[Si](C)(C)C)=C4OC2C(=NN=C2CCC4(O[Si](C)(C)C)C6CC7=CC=C(O[Si](C)(C)C)C8=C7C4(CCN6CC=C)C2O8)CCC3(O)C1C5	4969.0	Semi standard non polar	33892256
Naloxonazine,3TMS,isomer #1	C=CCN1CCC23C4=C5C=CC(O[Si](C)(C)C)=C4OC2C(=NN=C2CCC4(O[Si](C)(C)C)C6CC7=CC=C(O[Si](C)(C)C)C8=C7C4(CCN6CC=C)C2O8)CCC3(O)C1C5	5096.7	Standard non polar	33892256
Naloxonazine,3TMS,isomer #1	C=CCN1CCC23C4=C5C=CC(O[Si](C)(C)C)=C4OC2C(=NN=C2CCC4(O[Si](C)(C)C)C6CC7=CC=C(O[Si](C)(C)C)C8=C7C4(CCN6CC=C)C2O8)CCC3(O)C1C5	6723.3	Standard polar	33892256
Naloxonazine,3TMS,isomer #2	C=CCN1CCC23C4=C5C=CC(O)=C4OC2C(=NN=C2CCC4(O[Si](C)(C)C)C6CC7=CC=C(O[Si](C)(C)C)C8=C7C4(CCN6CC=C)C2O8)CCC3(O[Si](C)(C)C)C1C5	4884.4	Semi standard non polar	33892256
Naloxonazine,3TMS,isomer #2	C=CCN1CCC23C4=C5C=CC(O)=C4OC2C(=NN=C2CCC4(O[Si](C)(C)C)C6CC7=CC=C(O[Si](C)(C)C)C8=C7C4(CCN6CC=C)C2O8)CCC3(O[Si](C)(C)C)C1C5	5089.6	Standard non polar	33892256
Naloxonazine,3TMS,isomer #2	C=CCN1CCC23C4=C5C=CC(O)=C4OC2C(=NN=C2CCC4(O[Si](C)(C)C)C6CC7=CC=C(O[Si](C)(C)C)C8=C7C4(CCN6CC=C)C2O8)CCC3(O[Si](C)(C)C)C1C5	6706.3	Standard polar	33892256
Naloxonazine,1TBDMS,isomer #1	C=CCN1CCC23C4=C5C=CC(O)=C4OC2C(=NN=C2CCC4(O)C6CC7=CC=C(O[Si](C)(C)C(C)(C)C)C8=C7C4(CCN6CC=C)C2O8)CCC3(O)C1C5	5371.3	Semi standard non polar	33892256
Naloxonazine,1TBDMS,isomer #1	C=CCN1CCC23C4=C5C=CC(O)=C4OC2C(=NN=C2CCC4(O)C6CC7=CC=C(O[Si](C)(C)C(C)(C)C)C8=C7C4(CCN6CC=C)C2O8)CCC3(O)C1C5	5369.8	Standard non polar	33892256
Naloxonazine,1TBDMS,isomer #1	C=CCN1CCC23C4=C5C=CC(O)=C4OC2C(=NN=C2CCC4(O)C6CC7=CC=C(O[Si](C)(C)C(C)(C)C)C8=C7C4(CCN6CC=C)C2O8)CCC3(O)C1C5	7175.5	Standard polar	33892256
Naloxonazine,1TBDMS,isomer #2	C=CCN1CCC23C4=C5C=CC(O)=C4OC2C(=NN=C2CCC4(O[Si](C)(C)C(C)(C)C)C6CC7=CC=C(O)C8=C7C4(CCN6CC=C)C2O8)CCC3(O)C1C5	5305.2	Semi standard non polar	33892256
Naloxonazine,1TBDMS,isomer #2	C=CCN1CCC23C4=C5C=CC(O)=C4OC2C(=NN=C2CCC4(O[Si](C)(C)C(C)(C)C)C6CC7=CC=C(O)C8=C7C4(CCN6CC=C)C2O8)CCC3(O)C1C5	5384.9	Standard non polar	33892256
Naloxonazine,1TBDMS,isomer #2	C=CCN1CCC23C4=C5C=CC(O)=C4OC2C(=NN=C2CCC4(O[Si](C)(C)C(C)(C)C)C6CC7=CC=C(O)C8=C7C4(CCN6CC=C)C2O8)CCC3(O)C1C5	7163.1	Standard polar	33892256
Naloxonazine,2TBDMS,isomer #1	C=CCN1CCC23C4=C5C=CC(O[Si](C)(C)C(C)(C)C)=C4OC2C(=NN=C2CCC4(O)C6CC7=CC=C(O[Si](C)(C)C(C)(C)C)C8=C7C4(CCN6CC=C)C2O8)CCC3(O)C1C5	5457.3	Semi standard non polar	33892256
Naloxonazine,2TBDMS,isomer #1	C=CCN1CCC23C4=C5C=CC(O[Si](C)(C)C(C)(C)C)=C4OC2C(=NN=C2CCC4(O)C6CC7=CC=C(O[Si](C)(C)C(C)(C)C)C8=C7C4(CCN6CC=C)C2O8)CCC3(O)C1C5	5515.2	Standard non polar	33892256
Naloxonazine,2TBDMS,isomer #1	C=CCN1CCC23C4=C5C=CC(O[Si](C)(C)C(C)(C)C)=C4OC2C(=NN=C2CCC4(O)C6CC7=CC=C(O[Si](C)(C)C(C)(C)C)C8=C7C4(CCN6CC=C)C2O8)CCC3(O)C1C5	7029.1	Standard polar	33892256
Naloxonazine,2TBDMS,isomer #2	C=CCN1CCC23C4=C5C=CC(O)=C4OC2C(=NN=C2CCC4(O[Si](C)(C)C(C)(C)C)C6CC7=CC=C(O[Si](C)(C)C(C)(C)C)C8=C7C4(CCN6CC=C)C2O8)CCC3(O)C1C5	5380.2	Semi standard non polar	33892256
Naloxonazine,2TBDMS,isomer #2	C=CCN1CCC23C4=C5C=CC(O)=C4OC2C(=NN=C2CCC4(O[Si](C)(C)C(C)(C)C)C6CC7=CC=C(O[Si](C)(C)C(C)(C)C)C8=C7C4(CCN6CC=C)C2O8)CCC3(O)C1C5	5525.7	Standard non polar	33892256
Naloxonazine,2TBDMS,isomer #2	C=CCN1CCC23C4=C5C=CC(O)=C4OC2C(=NN=C2CCC4(O[Si](C)(C)C(C)(C)C)C6CC7=CC=C(O[Si](C)(C)C(C)(C)C)C8=C7C4(CCN6CC=C)C2O8)CCC3(O)C1C5	7001.9	Standard polar	33892256
Naloxonazine,2TBDMS,isomer #3	C=CCN1CCC23C4=C5C=CC(O[Si](C)(C)C(C)(C)C)=C4OC2C(=NN=C2CCC4(O[Si](C)(C)C(C)(C)C)C6CC7=CC=C(O)C8=C7C4(CCN6CC=C)C2O8)CCC3(O)C1C5	5380.9	Semi standard non polar	33892256
Naloxonazine,2TBDMS,isomer #3	C=CCN1CCC23C4=C5C=CC(O[Si](C)(C)C(C)(C)C)=C4OC2C(=NN=C2CCC4(O[Si](C)(C)C(C)(C)C)C6CC7=CC=C(O)C8=C7C4(CCN6CC=C)C2O8)CCC3(O)C1C5	5525.9	Standard non polar	33892256
Naloxonazine,2TBDMS,isomer #3	C=CCN1CCC23C4=C5C=CC(O[Si](C)(C)C(C)(C)C)=C4OC2C(=NN=C2CCC4(O[Si](C)(C)C(C)(C)C)C6CC7=CC=C(O)C8=C7C4(CCN6CC=C)C2O8)CCC3(O)C1C5	7002.2	Standard polar	33892256
Naloxonazine,2TBDMS,isomer #4	C=CCN1CCC23C4=C5C=CC(O)=C4OC2C(=NN=C2CCC4(O[Si](C)(C)C(C)(C)C)C6CC7=CC=C(O)C8=C7C4(CCN6CC=C)C2O8)CCC3(O[Si](C)(C)C(C)(C)C)C1C5	5308.6	Semi standard non polar	33892256
Naloxonazine,2TBDMS,isomer #4	C=CCN1CCC23C4=C5C=CC(O)=C4OC2C(=NN=C2CCC4(O[Si](C)(C)C(C)(C)C)C6CC7=CC=C(O)C8=C7C4(CCN6CC=C)C2O8)CCC3(O[Si](C)(C)C(C)(C)C)C1C5	5533.7	Standard non polar	33892256
Naloxonazine,2TBDMS,isomer #4	C=CCN1CCC23C4=C5C=CC(O)=C4OC2C(=NN=C2CCC4(O[Si](C)(C)C(C)(C)C)C6CC7=CC=C(O)C8=C7C4(CCN6CC=C)C2O8)CCC3(O[Si](C)(C)C(C)(C)C)C1C5	6975.0	Standard polar	33892256

Spectra

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

4271

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4424

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 Naloxonazine (HMDB0255437)

MOL for HMDB0255437 (Naloxonazine)

3D MOL for HMDB0255437 (Naloxonazine)

3D SDF for HMDB0255437 (Naloxonazine)

3D-SDF for HMDB0255437 (Naloxonazine)

PDB for HMDB0255437 (Naloxonazine)

3D PDB for HMDB0255437 (Naloxonazine)

SMILES for HMDB0255437 (Naloxonazine)

INCHI for HMDB0255437 (Naloxonazine)

Structure for HMDB0255437 (Naloxonazine)

3D Structure for HMDB0255437 (Naloxonazine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized