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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:40:53 UTC

Update Date

2021-09-26 22:57:27 UTC

HMDB ID

HMDB0247647

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)-

Description

Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)-, also known as anthrapyrazole, belongs to the class of organic compounds known as anthracenes. These are organic compounds containing a system of three linearly fused benzene rings. Based on a literature review a small amount of articles have been published on Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)-. This compound has been identified in human blood as reported by (PMID: 31557052 ). Anthra(1,9-cd)pyrazol-6(2h)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)- 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

  Mrv1652309112102412D          

 30 33  0  0  0  0            999 V2000
   -1.2928    0.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6997   -0.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0935   -0.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2936    0.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2994    1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0926    0.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0992    1.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5601    2.6414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0517    3.2911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7234    3.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6940    2.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2870    1.6104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1220    2.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1514    2.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4521    3.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8365    1.7205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5510    2.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2654    1.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9799    2.1330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6944    1.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4088    2.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1233    1.7205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0869    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6799    0.2365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2785    4.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0788    4.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3057    5.0777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1060    5.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3328    6.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1332    6.2712    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 12 23  1  0  0  0  0
  4 23  1  0  0  0  0
 23 24  2  0  0  0  0
  9 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END

HMDB0247647
     RDKit          3D
Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2...
 57 60  0  0  0  0  0  0  0  0999 V2000
    2.8000   -1.8311    0.7193 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6165   -1.9957    0.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0830   -3.3490    0.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9289   -4.4431    0.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4686   -5.7236    0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1569   -5.9508   -0.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7109   -4.8913   -0.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2187   -3.6168   -0.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1099   -2.4693   -0.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4214   -2.2974   -0.6925 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6973   -0.9772   -0.6932 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9822   -0.3700   -0.9971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8280   -0.2278    0.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1030    0.3677   -0.0155 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0373    1.7582   -0.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5828    2.5942    0.7822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5307    3.9401    0.3701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6082   -0.2779   -0.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2371    1.0495   -0.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0568    1.3755    0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0557    0.4194    0.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3447    0.8102    0.7505 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6965    2.2253    0.8889 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1132    2.4392    1.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0768    1.8994    0.4031 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1596    2.5458   -0.8691 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2472    1.8079   -1.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4321    1.9197   -0.9458 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6726   -0.8862    0.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6227   -1.2087   -0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9493   -4.2148    0.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1489   -6.5682    0.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1722   -6.9723   -0.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7571   -5.0369   -0.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8048    0.6050   -1.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5519   -0.9995   -1.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0133   -1.2592    0.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2233    0.2763    1.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6922    0.2944    0.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0649    2.0519   -0.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4045    1.9264   -1.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6349    2.2601    1.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3600    2.5030    1.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7883    4.0332   -0.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0072    1.7890   -0.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3457    2.4108    0.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1116    0.1669    0.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5481    2.7574   -0.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9718    2.6590    1.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3124    2.0470    2.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2804    3.5324    1.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1280    0.8736    0.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4950    3.5876   -0.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2152    2.5031   -1.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3772    2.2195   -2.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9163    0.7351   -1.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4563    1.1824   -0.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 11 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 21 29  2  0
 29 30  1  0
 29  2  1  0
  8  3  1  0
 30  9  1  0
 30 18  2  0
  4 31  1  0
  5 32  1  0
  6 33  1  0
  7 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 19 45  1  0
 20 46  1  0
 22 47  1  0
 23 48  1  0
 23 49  1  0
 24 50  1  0
 24 51  1  0
 25 52  1  0
 26 53  1  0
 26 54  1  0
 27 55  1  0
 27 56  1  0
 28 57  1  0
M  END

  Mrv1652309112102412D          

 30 33  0  0  0  0            999 V2000
   -1.2928    0.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6997   -0.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0935   -0.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2936    0.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2994    1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0926    0.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0992    1.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5601    2.6414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0517    3.2911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7234    3.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6940    2.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2870    1.6104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1220    2.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1514    2.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4521    3.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8365    1.7205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5510    2.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2654    1.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9799    2.1330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6944    1.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4088    2.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1233    1.7205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0869    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6799    0.2365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2785    4.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0788    4.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3057    5.0777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1060    5.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3328    6.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1332    6.2712    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 12 23  1  0  0  0  0
  4 23  1  0  0  0  0
 23 24  2  0  0  0  0
  9 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247647

> <DATABASE_NAME>
hmdb

> <SMILES>
OCCNCCNC1=C2C3=C(C=C1)N(CCNCCO)N=C3C1=CC=CC=C1C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H27N5O3/c28-13-10-23-7-8-25-17-5-6-18-20-19(17)22(30)16-4-2-1-3-15(16)21(20)26-27(18)12-9-24-11-14-29/h1-6,23-25,28-29H,7-14H2

> <INCHI_KEY>
VHKZUBOWZGHDQA-UHFFFAOYSA-N

> <FORMULA>
C22H27N5O3

> <MOLECULAR_WEIGHT>
409.49

> <EXACT_MASS>
409.211389749

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
46.04587247335657

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
14-{2-[(2-hydroxyethyl)amino]ethyl}-10-({2-[(2-hydroxyethyl)amino]ethyl}amino)-14,15-diazatetracyclo[7.6.1.0^{2,7}.0^{13,16}]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-one

> <ALOGPS_LOGP>
0.56

> <JCHEM_LOGP>
0.9529339363333333

> <ALOGPS_LOGS>
-3.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
15.903150906510977

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.301091205730298

> <JCHEM_PKA_STRONGEST_BASIC>
9.427725971150455

> <JCHEM_POLAR_SURFACE_AREA>
111.44000000000001

> <JCHEM_REFRACTIVITY>
128.79799999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-{2-[(2-hydroxyethyl)amino]ethyl}-10-({2-[(2-hydroxyethyl)amino]ethyl}amino)-14,15-diazatetracyclo[7.6.1.0^{2,7}.0^{13,16}]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247647
     RDKit          3D
Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2...
 57 60  0  0  0  0  0  0  0  0999 V2000
    2.8000   -1.8311    0.7193 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6165   -1.9957    0.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0830   -3.3490    0.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9289   -4.4431    0.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4686   -5.7236    0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1569   -5.9508   -0.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7109   -4.8913   -0.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2187   -3.6168   -0.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1099   -2.4693   -0.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4214   -2.2974   -0.6925 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6973   -0.9772   -0.6932 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9822   -0.3700   -0.9971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8280   -0.2278    0.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1030    0.3677   -0.0155 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0373    1.7582   -0.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5828    2.5942    0.7822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5307    3.9401    0.3701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6082   -0.2779   -0.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2371    1.0495   -0.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0568    1.3755    0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0557    0.4194    0.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3447    0.8102    0.7505 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6965    2.2253    0.8889 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1132    2.4392    1.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0768    1.8994    0.4031 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1596    2.5458   -0.8691 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2472    1.8079   -1.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4321    1.9197   -0.9458 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6726   -0.8862    0.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6227   -1.2087   -0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9493   -4.2148    0.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1489   -6.5682    0.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1722   -6.9723   -0.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7571   -5.0369   -0.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8048    0.6050   -1.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5519   -0.9995   -1.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0133   -1.2592    0.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2233    0.2763    1.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6922    0.2944    0.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0649    2.0519   -0.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4045    1.9264   -1.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6349    2.2601    1.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3600    2.5030    1.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7883    4.0332   -0.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0072    1.7890   -0.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3457    2.4108    0.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1116    0.1669    0.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5481    2.7574   -0.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9718    2.6590    1.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3124    2.0470    2.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2804    3.5324    1.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1280    0.8736    0.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4950    3.5876   -0.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2152    2.5031   -1.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3772    2.2195   -2.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9163    0.7351   -1.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4563    1.1824   -0.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 11 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 21 29  2  0
 29 30  1  0
 29  2  1  0
  8  3  1  0
 30  9  1  0
 30 18  2  0
  4 31  1  0
  5 32  1  0
  6 33  1  0
  7 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 19 45  1  0
 20 46  1  0
 22 47  1  0
 23 48  1  0
 23 49  1  0
 24 50  1  0
 24 51  1  0
 25 52  1  0
 26 53  1  0
 26 54  1  0
 27 55  1  0
 27 56  1  0
 28 57  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      -2.413   0.242   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.306  -0.829   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.174  -0.405   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.548   1.089   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.559   2.159   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.040   1.736   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.185   3.653   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -1.045   4.931   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0      -0.096   6.143   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       1.350   5.616   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.295   4.077   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.402   3.006   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.961   3.982   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.016   5.521   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.711   6.338   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       5.295   3.212   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       6.628   3.982   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.962   3.212   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       9.296   3.982   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      10.629   3.212   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.963   3.982   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      13.297   3.212   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.029   1.512   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.136   0.441   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.520   7.624   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.014   7.998   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      -2.437   9.478   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      -3.931   9.852   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.355  11.333   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -5.849  11.706   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   23                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8   11                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   25                                                  
CONECT   10    9   11   15                                                  
CONECT   11   10    7   12                                                  
CONECT   12   11   13   23                                                  
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16   13   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   12    4   24                                                  
CONECT   24   23                                                            
CONECT   25    9   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0247647
HETATM    1  O1  UNL     1       2.800  -1.831   0.719  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.616  -1.996   0.396  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.083  -3.349   0.180  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.929  -4.443   0.344  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.469  -5.724   0.150  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.157  -5.951  -0.210  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.711  -4.891  -0.382  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.219  -3.617  -0.180  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.110  -2.469  -0.353  1.00  0.00           C  
HETATM   10  N1  UNL     1      -2.421  -2.297  -0.693  1.00  0.00           N  
HETATM   11  N2  UNL     1      -2.697  -0.977  -0.693  1.00  0.00           N  
HETATM   12  C9  UNL     1      -3.982  -0.370  -0.997  1.00  0.00           C  
HETATM   13  C10 UNL     1      -4.828  -0.228   0.251  1.00  0.00           C  
HETATM   14  N3  UNL     1      -6.103   0.368  -0.015  1.00  0.00           N  
HETATM   15  C11 UNL     1      -6.037   1.758  -0.402  1.00  0.00           C  
HETATM   16  C12 UNL     1      -5.583   2.594   0.782  1.00  0.00           C  
HETATM   17  O2  UNL     1      -5.531   3.940   0.370  1.00  0.00           O  
HETATM   18  C13 UNL     1      -1.608  -0.278  -0.365  1.00  0.00           C  
HETATM   19  C14 UNL     1      -1.237   1.050  -0.195  1.00  0.00           C  
HETATM   20  C15 UNL     1       0.057   1.376   0.166  1.00  0.00           C  
HETATM   21  C16 UNL     1       1.056   0.419   0.380  1.00  0.00           C  
HETATM   22  N4  UNL     1       2.345   0.810   0.751  1.00  0.00           N  
HETATM   23  C17 UNL     1       2.696   2.225   0.889  1.00  0.00           C  
HETATM   24  C18 UNL     1       4.113   2.439   1.310  1.00  0.00           C  
HETATM   25  N5  UNL     1       5.077   1.899   0.403  1.00  0.00           N  
HETATM   26  C19 UNL     1       5.160   2.546  -0.869  1.00  0.00           C  
HETATM   27  C20 UNL     1       6.247   1.808  -1.661  1.00  0.00           C  
HETATM   28  O3  UNL     1       7.432   1.920  -0.946  1.00  0.00           O  
HETATM   29  C21 UNL     1       0.673  -0.886   0.207  1.00  0.00           C  
HETATM   30  C22 UNL     1      -0.623  -1.209  -0.154  1.00  0.00           C  
HETATM   31  H1  UNL     1       2.949  -4.215   0.626  1.00  0.00           H  
HETATM   32  H2  UNL     1       2.149  -6.568   0.285  1.00  0.00           H  
HETATM   33  H3  UNL     1      -0.172  -6.972  -0.354  1.00  0.00           H  
HETATM   34  H4  UNL     1      -1.757  -5.037  -0.667  1.00  0.00           H  
HETATM   35  H5  UNL     1      -3.805   0.605  -1.472  1.00  0.00           H  
HETATM   36  H6  UNL     1      -4.552  -1.000  -1.700  1.00  0.00           H  
HETATM   37  H7  UNL     1      -5.013  -1.259   0.622  1.00  0.00           H  
HETATM   38  H8  UNL     1      -4.223   0.276   1.009  1.00  0.00           H  
HETATM   39  H9  UNL     1      -6.692   0.294   0.837  1.00  0.00           H  
HETATM   40  H10 UNL     1      -7.065   2.052  -0.690  1.00  0.00           H  
HETATM   41  H11 UNL     1      -5.404   1.926  -1.289  1.00  0.00           H  
HETATM   42  H12 UNL     1      -4.635   2.260   1.199  1.00  0.00           H  
HETATM   43  H13 UNL     1      -6.360   2.503   1.568  1.00  0.00           H  
HETATM   44  H14 UNL     1      -5.788   4.033  -0.586  1.00  0.00           H  
HETATM   45  H15 UNL     1      -2.007   1.789  -0.360  1.00  0.00           H  
HETATM   46  H16 UNL     1       0.346   2.411   0.299  1.00  0.00           H  
HETATM   47  H17 UNL     1       3.112   0.167   0.949  1.00  0.00           H  
HETATM   48  H18 UNL     1       2.548   2.757  -0.088  1.00  0.00           H  
HETATM   49  H19 UNL     1       1.972   2.659   1.606  1.00  0.00           H  
HETATM   50  H20 UNL     1       4.312   2.047   2.329  1.00  0.00           H  
HETATM   51  H21 UNL     1       4.280   3.532   1.364  1.00  0.00           H  
HETATM   52  H22 UNL     1       5.128   0.874   0.377  1.00  0.00           H  
HETATM   53  H23 UNL     1       5.495   3.588  -0.785  1.00  0.00           H  
HETATM   54  H24 UNL     1       4.215   2.503  -1.460  1.00  0.00           H  
HETATM   55  H25 UNL     1       6.377   2.219  -2.665  1.00  0.00           H  
HETATM   56  H26 UNL     1       5.916   0.735  -1.660  1.00  0.00           H  
HETATM   57  H27 UNL     1       7.456   1.182  -0.286  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   29
CONECT    3    4    4    8
CONECT    4    5   31
CONECT    5    6    6   32
CONECT    6    7   33
CONECT    7    8    8   34
CONECT    8    9
CONECT    9   10   10   30
CONECT   10   11
CONECT   11   12   18
CONECT   12   13   35   36
CONECT   13   14   37   38
CONECT   14   15   39
CONECT   15   16   40   41
CONECT   16   17   42   43
CONECT   17   44
CONECT   18   19   30   30
CONECT   19   20   20   45
CONECT   20   21   46
CONECT   21   22   29   29
CONECT   22   23   47
CONECT   23   24   48   49
CONECT   24   25   50   51
CONECT   25   26   52
CONECT   26   27   53   54
CONECT   27   28   55   56
CONECT   28   57
CONECT   29   30
END

HMDB0247647
     RDKit          3D
Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2...
 57 60  0  0  0  0  0  0  0  0999 V2000
    2.8000   -1.8311    0.7193 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6165   -1.9957    0.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0830   -3.3490    0.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9289   -4.4431    0.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4686   -5.7236    0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1569   -5.9508   -0.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7109   -4.8913   -0.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2187   -3.6168   -0.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1099   -2.4693   -0.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4214   -2.2974   -0.6925 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6973   -0.9772   -0.6932 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9822   -0.3700   -0.9971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8280   -0.2278    0.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1030    0.3677   -0.0155 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0373    1.7582   -0.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5828    2.5942    0.7822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5307    3.9401    0.3701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6082   -0.2779   -0.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2371    1.0495   -0.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0568    1.3755    0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0557    0.4194    0.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3447    0.8102    0.7505 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6965    2.2253    0.8889 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1132    2.4392    1.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0768    1.8994    0.4031 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1596    2.5458   -0.8691 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2472    1.8079   -1.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4321    1.9197   -0.9458 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6726   -0.8862    0.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6227   -1.2087   -0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9493   -4.2148    0.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1489   -6.5682    0.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1722   -6.9723   -0.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7571   -5.0369   -0.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8048    0.6050   -1.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5519   -0.9995   -1.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0133   -1.2592    0.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2233    0.2763    1.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6922    0.2944    0.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0649    2.0519   -0.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4045    1.9264   -1.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6349    2.2601    1.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3600    2.5030    1.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7883    4.0332   -0.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0072    1.7890   -0.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3457    2.4108    0.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1116    0.1669    0.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5481    2.7574   -0.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9718    2.6590    1.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3124    2.0470    2.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2804    3.5324    1.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1280    0.8736    0.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4950    3.5876   -0.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2152    2.5031   -1.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3772    2.2195   -2.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9163    0.7351   -1.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4563    1.1824   -0.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 11 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 21 29  2  0
 29 30  1  0
 29  2  1  0
  8  3  1  0
 30  9  1  0
 30 18  2  0
  4 31  1  0
  5 32  1  0
  6 33  1  0
  7 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 19 45  1  0
 20 46  1  0
 22 47  1  0
 23 48  1  0
 23 49  1  0
 24 50  1  0
 24 51  1  0
 25 52  1  0
 26 53  1  0
 26 54  1  0
 27 55  1  0
 27 56  1  0
 28 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Anthrapyrazole	HMDB
Oxanthrazole	HMDB

Chemical Formula

C₂₂H₂₇N₅O₃

Average Molecular Weight

409.49

Monoisotopic Molecular Weight

409.211389749

IUPAC Name

14-{2-[(2-hydroxyethyl)amino]ethyl}-10-({2-[(2-hydroxyethyl)amino]ethyl}amino)-14,15-diazatetracyclo[7.6.1.0^{2,7}.0^{13,16}]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-one

Traditional Name

14-{2-[(2-hydroxyethyl)amino]ethyl}-10-({2-[(2-hydroxyethyl)amino]ethyl}amino)-14,15-diazatetracyclo[7.6.1.0^{2,7}.0^{13,16}]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-one

CAS Registry Number

Not Available

SMILES

OCCNCCNC1=C2C3=C(C=C1)N(CCNCCO)N=C3C1=CC=CC=C1C2=O

InChI Identifier

InChI=1S/C22H27N5O3/c28-13-10-23-7-8-25-17-5-6-18-20-19(17)22(30)16-4-2-1-3-15(16)21(20)26-27(18)12-9-24-11-14-29/h1-6,23-25,28-29H,7-14H2

InChI Key

VHKZUBOWZGHDQA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthracenes. These are organic compounds containing a system of three linearly fused benzene rings.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Anthracenes

Sub Class

Not Available

Direct Parent

Anthracenes

Alternative Parents

Substituents

Anthracene
Indazole
Benzopyrazole
Secondary aliphatic/aromatic amine
Heteroaromatic compound
Vinylogous amide
Pyrazole
Azole
1,2-aminoalcohol
Azacycle
Organoheterocyclic compound
Secondary amine
Secondary aliphatic amine
Alkanolamine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Amine
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)

Source

Exogenous

Exogenous (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	0.56	ALOGPS
logP	0.95	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	15.3	ChemAxon
pKa (Strongest Basic)	9.43	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	111.44 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	128.8 m³·mol⁻¹	ChemAxon
Polarizability	46.05 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	195.412	30932474
DeepCCS	[M-H]-	192.72	30932474
DeepCCS	[M-2H]-	227.353	30932474
DeepCCS	[M+Na]+	203.297	30932474
AllCCS	[M+H]+	197.6	32859911
AllCCS	[M+H-H2O]+	195.3	32859911
AllCCS	[M+NH4]+	199.6	32859911
AllCCS	[M+Na]+	200.2	32859911
AllCCS	[M-H]-	195.1	32859911
AllCCS	[M+Na-2H]-	195.7	32859911
AllCCS	[M+HCOO]-	196.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)-	OCCNCCNC1=C2C3=C(C=C1)N(CCNCCO)N=C3C1=CC=CC=C1C2=O	5340.4	Standard polar	33892256
Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)-	OCCNCCNC1=C2C3=C(C=C1)N(CCNCCO)N=C3C1=CC=CC=C1C2=O	3933.2	Standard non polar	33892256
Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)-	OCCNCCNC1=C2C3=C(C=C1)N(CCNCCO)N=C3C1=CC=CC=C1C2=O	4347.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)-,3TMS,isomer #1	C[Si](C)(C)OCCNCCN1N=C2C3=CC=CC=C3C(=O)C3=C2C1=CC=C3NCCN(CCO[Si](C)(C)C)[Si](C)(C)C	3893.4	Semi standard non polar	33892256
Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)-,3TMS,isomer #1	C[Si](C)(C)OCCNCCN1N=C2C3=CC=CC=C3C(=O)C3=C2C1=CC=C3NCCN(CCO[Si](C)(C)C)[Si](C)(C)C	4077.2	Standard non polar	33892256
Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)-,3TMS,isomer #1	C[Si](C)(C)OCCNCCN1N=C2C3=CC=CC=C3C(=O)C3=C2C1=CC=C3NCCN(CCO[Si](C)(C)C)[Si](C)(C)C	4857.0	Standard polar	33892256
Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)-,3TMS,isomer #10	C[Si](C)(C)N(CCO)CCN(C1=CC=C2C3=C1C(=O)C1=CC=CC=C1C3=NN2CCN(CCO)[Si](C)(C)C)[Si](C)(C)C	3828.5	Semi standard non polar	33892256
Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)-,3TMS,isomer #10	C[Si](C)(C)N(CCO)CCN(C1=CC=C2C3=C1C(=O)C1=CC=CC=C1C3=NN2CCN(CCO)[Si](C)(C)C)[Si](C)(C)C	4086.5	Standard non polar	33892256
Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)-,3TMS,isomer #10	C[Si](C)(C)N(CCO)CCN(C1=CC=C2C3=C1C(=O)C1=CC=CC=C1C3=NN2CCN(CCO)[Si](C)(C)C)[Si](C)(C)C	4941.2	Standard polar	33892256
Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)-,3TMS,isomer #2	C[Si](C)(C)OCCNCCN(C1=CC=C2C3=C1C(=O)C1=CC=CC=C1C3=NN2CCNCCO[Si](C)(C)C)[Si](C)(C)C	3701.8	Semi standard non polar	33892256
Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)-,3TMS,isomer #2	C[Si](C)(C)OCCNCCN(C1=CC=C2C3=C1C(=O)C1=CC=CC=C1C3=NN2CCNCCO[Si](C)(C)C)[Si](C)(C)C	3912.6	Standard non polar	33892256
Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)-,3TMS,isomer #2	C[Si](C)(C)OCCNCCN(C1=CC=C2C3=C1C(=O)C1=CC=CC=C1C3=NN2CCNCCO[Si](C)(C)C)[Si](C)(C)C	4643.0	Standard polar	33892256
Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)-,3TMS,isomer #3	C[Si](C)(C)OCCNCCNC1=CC=C2C3=C1C(=O)C1=CC=CC=C1C3=NN2CCN(CCO[Si](C)(C)C)[Si](C)(C)C	3863.8	Semi standard non polar	33892256
Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)-,3TMS,isomer #3	C[Si](C)(C)OCCNCCNC1=CC=C2C3=C1C(=O)C1=CC=CC=C1C3=NN2CCN(CCO[Si](C)(C)C)[Si](C)(C)C	4023.5	Standard non polar	33892256
Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)-,3TMS,isomer #3	C[Si](C)(C)OCCNCCNC1=CC=C2C3=C1C(=O)C1=CC=CC=C1C3=NN2CCN(CCO[Si](C)(C)C)[Si](C)(C)C	4861.5	Standard polar	33892256
Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)-,3TMS,isomer #4	C[Si](C)(C)OCCN(CCN(C1=CC=C2C3=C1C(=O)C1=CC=CC=C1C3=NN2CCNCCO)[Si](C)(C)C)[Si](C)(C)C	3832.2	Semi standard non polar	33892256
Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)-,3TMS,isomer #4	C[Si](C)(C)OCCN(CCN(C1=CC=C2C3=C1C(=O)C1=CC=CC=C1C3=NN2CCNCCO)[Si](C)(C)C)[Si](C)(C)C	3904.0	Standard non polar	33892256
Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)-,3TMS,isomer #4	C[Si](C)(C)OCCN(CCN(C1=CC=C2C3=C1C(=O)C1=CC=CC=C1C3=NN2CCNCCO)[Si](C)(C)C)[Si](C)(C)C	4818.2	Standard polar	33892256
Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)-,3TMS,isomer #5	C[Si](C)(C)OCCN(CCNC1=CC=C2C3=C1C(=O)C1=CC=CC=C1C3=NN2CCN(CCO)[Si](C)(C)C)[Si](C)(C)C	3957.4	Semi standard non polar	33892256
Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)-,3TMS,isomer #5	C[Si](C)(C)OCCN(CCNC1=CC=C2C3=C1C(=O)C1=CC=CC=C1C3=NN2CCN(CCO)[Si](C)(C)C)[Si](C)(C)C	4197.8	Standard non polar	33892256
Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)-,3TMS,isomer #5	C[Si](C)(C)OCCN(CCNC1=CC=C2C3=C1C(=O)C1=CC=CC=C1C3=NN2CCN(CCO)[Si](C)(C)C)[Si](C)(C)C	4999.5	Standard polar	33892256
Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)-,3TMS,isomer #6	C[Si](C)(C)OCCNCCN(C1=CC=C2C3=C1C(=O)C1=CC=CC=C1C3=NN2CCN(CCO)[Si](C)(C)C)[Si](C)(C)C	3743.7	Semi standard non polar	33892256
Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)-,3TMS,isomer #6	C[Si](C)(C)OCCNCCN(C1=CC=C2C3=C1C(=O)C1=CC=CC=C1C3=NN2CCN(CCO)[Si](C)(C)C)[Si](C)(C)C	3983.8	Standard non polar	33892256
Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)-,3TMS,isomer #6	C[Si](C)(C)OCCNCCN(C1=CC=C2C3=C1C(=O)C1=CC=CC=C1C3=NN2CCN(CCO)[Si](C)(C)C)[Si](C)(C)C	4803.7	Standard polar	33892256
Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)-,3TMS,isomer #7	C[Si](C)(C)OCCN(CCN1N=C2C3=CC=CC=C3C(=O)C3=C2C1=CC=C3N(CCNCCO)[Si](C)(C)C)[Si](C)(C)C	3803.9	Semi standard non polar	33892256
Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)-,3TMS,isomer #7	C[Si](C)(C)OCCN(CCN1N=C2C3=CC=CC=C3C(=O)C3=C2C1=CC=C3N(CCNCCO)[Si](C)(C)C)[Si](C)(C)C	3919.1	Standard non polar	33892256
Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)-,3TMS,isomer #7	C[Si](C)(C)OCCN(CCN1N=C2C3=CC=CC=C3C(=O)C3=C2C1=CC=C3N(CCNCCO)[Si](C)(C)C)[Si](C)(C)C	4821.2	Standard polar	33892256
Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)-,3TMS,isomer #8	C[Si](C)(C)OCCN(CCN1N=C2C3=CC=CC=C3C(=O)C3=C2C1=CC=C3NCCN(CCO)[Si](C)(C)C)[Si](C)(C)C	3968.0	Semi standard non polar	33892256
Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)-,3TMS,isomer #8	C[Si](C)(C)OCCN(CCN1N=C2C3=CC=CC=C3C(=O)C3=C2C1=CC=C3NCCN(CCO)[Si](C)(C)C)[Si](C)(C)C	4193.1	Standard non polar	33892256
Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)-,3TMS,isomer #8	C[Si](C)(C)OCCN(CCN1N=C2C3=CC=CC=C3C(=O)C3=C2C1=CC=C3NCCN(CCO)[Si](C)(C)C)[Si](C)(C)C	4991.4	Standard polar	33892256
Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)-,3TMS,isomer #9	C[Si](C)(C)OCCNCCN1N=C2C3=CC=CC=C3C(=O)C3=C2C1=CC=C3N(CCN(CCO)[Si](C)(C)C)[Si](C)(C)C	3756.3	Semi standard non polar	33892256
Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)-,3TMS,isomer #9	C[Si](C)(C)OCCNCCN1N=C2C3=CC=CC=C3C(=O)C3=C2C1=CC=C3N(CCN(CCO)[Si](C)(C)C)[Si](C)(C)C	3974.6	Standard non polar	33892256
Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)-,3TMS,isomer #9	C[Si](C)(C)OCCNCCN1N=C2C3=CC=CC=C3C(=O)C3=C2C1=CC=C3N(CCN(CCO)[Si](C)(C)C)[Si](C)(C)C	4799.8	Standard polar	33892256
Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)-,4TMS,isomer #1	C[Si](C)(C)OCCN(CCNC1=CC=C2C3=C1C(=O)C1=CC=CC=C1C3=NN2CCN(CCO[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3974.6	Semi standard non polar	33892256
Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)-,4TMS,isomer #1	C[Si](C)(C)OCCN(CCNC1=CC=C2C3=C1C(=O)C1=CC=CC=C1C3=NN2CCN(CCO[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4108.2	Standard non polar	33892256
Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)-,4TMS,isomer #1	C[Si](C)(C)OCCN(CCNC1=CC=C2C3=C1C(=O)C1=CC=CC=C1C3=NN2CCN(CCO[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4702.4	Standard polar	33892256
Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)-,4TMS,isomer #2	C[Si](C)(C)OCCNCCN1N=C2C3=CC=CC=C3C(=O)C3=C2C1=CC=C3N(CCN(CCO[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3797.3	Semi standard non polar	33892256
Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)-,4TMS,isomer #2	C[Si](C)(C)OCCNCCN1N=C2C3=CC=CC=C3C(=O)C3=C2C1=CC=C3N(CCN(CCO[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3885.9	Standard non polar	33892256
Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)-,4TMS,isomer #2	C[Si](C)(C)OCCNCCN1N=C2C3=CC=CC=C3C(=O)C3=C2C1=CC=C3N(CCN(CCO[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4500.4	Standard polar	33892256
Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)-,4TMS,isomer #3	C[Si](C)(C)OCCNCCN(C1=CC=C2C3=C1C(=O)C1=CC=CC=C1C3=NN2CCN(CCO[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3785.6	Semi standard non polar	33892256
Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)-,4TMS,isomer #3	C[Si](C)(C)OCCNCCN(C1=CC=C2C3=C1C(=O)C1=CC=CC=C1C3=NN2CCN(CCO[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3893.9	Standard non polar	33892256
Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)-,4TMS,isomer #3	C[Si](C)(C)OCCNCCN(C1=CC=C2C3=C1C(=O)C1=CC=CC=C1C3=NN2CCN(CCO[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4504.6	Standard polar	33892256
Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)-,4TMS,isomer #4	C[Si](C)(C)OCCN(CCN(C1=CC=C2C3=C1C(=O)C1=CC=CC=C1C3=NN2CCN(CCO)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3875.4	Semi standard non polar	33892256
Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)-,4TMS,isomer #4	C[Si](C)(C)OCCN(CCN(C1=CC=C2C3=C1C(=O)C1=CC=CC=C1C3=NN2CCN(CCO)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3994.7	Standard non polar	33892256
Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)-,4TMS,isomer #4	C[Si](C)(C)OCCN(CCN(C1=CC=C2C3=C1C(=O)C1=CC=CC=C1C3=NN2CCN(CCO)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4661.9	Standard polar	33892256
Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)-,4TMS,isomer #5	C[Si](C)(C)OCCN(CCN1N=C2C3=CC=CC=C3C(=O)C3=C2C1=CC=C3N(CCN(CCO)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3869.9	Semi standard non polar	33892256
Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)-,4TMS,isomer #5	C[Si](C)(C)OCCN(CCN1N=C2C3=CC=CC=C3C(=O)C3=C2C1=CC=C3N(CCN(CCO)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3995.2	Standard non polar	33892256
Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)-,4TMS,isomer #5	C[Si](C)(C)OCCN(CCN1N=C2C3=CC=CC=C3C(=O)C3=C2C1=CC=C3N(CCN(CCO)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4661.6	Standard polar	33892256
Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)-,5TMS,isomer #1	C[Si](C)(C)OCCN(CCN(C1=CC=C2C3=C1C(=O)C1=CC=CC=C1C3=NN2CCN(CCO[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3920.5	Semi standard non polar	33892256
Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)-,5TMS,isomer #1	C[Si](C)(C)OCCN(CCN(C1=CC=C2C3=C1C(=O)C1=CC=CC=C1C3=NN2CCN(CCO[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3888.6	Standard non polar	33892256
Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)-,5TMS,isomer #1	C[Si](C)(C)OCCN(CCN(C1=CC=C2C3=C1C(=O)C1=CC=CC=C1C3=NN2CCN(CCO[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4381.1	Standard polar	33892256
Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)-,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCNCCN1N=C2C3=CC=CC=C3C(=O)C3=C2C1=CC=C3NCCN(CCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4384.6	Semi standard non polar	33892256
Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)-,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCNCCN1N=C2C3=CC=CC=C3C(=O)C3=C2C1=CC=C3NCCN(CCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4555.7	Standard non polar	33892256
Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)-,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCNCCN1N=C2C3=CC=CC=C3C(=O)C3=C2C1=CC=C3NCCN(CCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4860.6	Standard polar	33892256
Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)-,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(CCO)CCN(C1=CC=C2C3=C1C(=O)C1=CC=CC=C1C3=NN2CCN(CCO)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4532.0	Semi standard non polar	33892256
Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)-,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(CCO)CCN(C1=CC=C2C3=C1C(=O)C1=CC=CC=C1C3=NN2CCN(CCO)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4513.1	Standard non polar	33892256
Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)-,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(CCO)CCN(C1=CC=C2C3=C1C(=O)C1=CC=CC=C1C3=NN2CCN(CCO)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4982.9	Standard polar	33892256
Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)-,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCCNCCN(C1=CC=C2C3=C1C(=O)C1=CC=CC=C1C3=NN2CCNCCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4213.1	Semi standard non polar	33892256
Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)-,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCCNCCN(C1=CC=C2C3=C1C(=O)C1=CC=CC=C1C3=NN2CCNCCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4399.5	Standard non polar	33892256
Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)-,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCCNCCN(C1=CC=C2C3=C1C(=O)C1=CC=CC=C1C3=NN2CCNCCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4707.0	Standard polar	33892256
Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)-,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCCNCCNC1=CC=C2C3=C1C(=O)C1=CC=CC=C1C3=NN2CCN(CCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4406.8	Semi standard non polar	33892256
Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)-,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCCNCCNC1=CC=C2C3=C1C(=O)C1=CC=CC=C1C3=NN2CCN(CCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4502.0	Standard non polar	33892256
Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)-,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCCNCCNC1=CC=C2C3=C1C(=O)C1=CC=CC=C1C3=NN2CCN(CCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4872.2	Standard polar	33892256
Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)-,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCCN(CCN(C1=CC=C2C3=C1C(=O)C1=CC=CC=C1C3=NN2CCNCCO)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4427.9	Semi standard non polar	33892256
Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)-,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCCN(CCN(C1=CC=C2C3=C1C(=O)C1=CC=CC=C1C3=NN2CCNCCO)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4384.6	Standard non polar	33892256
Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)-,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCCN(CCN(C1=CC=C2C3=C1C(=O)C1=CC=CC=C1C3=NN2CCNCCO)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4867.6	Standard polar	33892256
Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)-,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCCN(CCNC1=CC=C2C3=C1C(=O)C1=CC=CC=C1C3=NN2CCN(CCO)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4565.7	Semi standard non polar	33892256
Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)-,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCCN(CCNC1=CC=C2C3=C1C(=O)C1=CC=CC=C1C3=NN2CCN(CCO)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4650.0	Standard non polar	33892256
Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)-,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCCN(CCNC1=CC=C2C3=C1C(=O)C1=CC=CC=C1C3=NN2CCN(CCO)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5000.9	Standard polar	33892256
Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)-,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCCNCCN(C1=CC=C2C3=C1C(=O)C1=CC=CC=C1C3=NN2CCN(CCO)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4384.5	Semi standard non polar	33892256
Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)-,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCCNCCN(C1=CC=C2C3=C1C(=O)C1=CC=CC=C1C3=NN2CCN(CCO)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4445.2	Standard non polar	33892256
Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)-,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCCNCCN(C1=CC=C2C3=C1C(=O)C1=CC=CC=C1C3=NN2CCN(CCO)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4856.5	Standard polar	33892256
Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)-,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCCN(CCN1N=C2C3=CC=CC=C3C(=O)C3=C2C1=CC=C3N(CCNCCO)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4417.6	Semi standard non polar	33892256
Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)-,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCCN(CCN1N=C2C3=CC=CC=C3C(=O)C3=C2C1=CC=C3N(CCNCCO)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4396.3	Standard non polar	33892256
Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)-,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCCN(CCN1N=C2C3=CC=CC=C3C(=O)C3=C2C1=CC=C3N(CCNCCO)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4870.0	Standard polar	33892256
Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)-,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCCN(CCN1N=C2C3=CC=CC=C3C(=O)C3=C2C1=CC=C3NCCN(CCO)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4559.8	Semi standard non polar	33892256
Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)-,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCCN(CCN1N=C2C3=CC=CC=C3C(=O)C3=C2C1=CC=C3NCCN(CCO)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4648.5	Standard non polar	33892256
Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)-,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCCN(CCN1N=C2C3=CC=CC=C3C(=O)C3=C2C1=CC=C3NCCN(CCO)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4998.9	Standard polar	33892256
Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)-,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCCNCCN1N=C2C3=CC=CC=C3C(=O)C3=C2C1=CC=C3N(CCN(CCO)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4366.5	Semi standard non polar	33892256
Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)-,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCCNCCN1N=C2C3=CC=CC=C3C(=O)C3=C2C1=CC=C3N(CCN(CCO)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4436.4	Standard non polar	33892256
Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)-,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCCNCCN1N=C2C3=CC=CC=C3C(=O)C3=C2C1=CC=C3N(CCN(CCO)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4853.0	Standard polar	33892256
Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)-,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCN(CCNC1=CC=C2C3=C1C(=O)C1=CC=CC=C1C3=NN2CCN(CCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4700.2	Semi standard non polar	33892256
Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)-,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCN(CCNC1=CC=C2C3=C1C(=O)C1=CC=CC=C1C3=NN2CCN(CCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4702.5	Standard non polar	33892256
Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)-,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCN(CCNC1=CC=C2C3=C1C(=O)C1=CC=CC=C1C3=NN2CCN(CCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4749.3	Standard polar	33892256
Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)-,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCCNCCN1N=C2C3=CC=CC=C3C(=O)C3=C2C1=CC=C3N(CCN(CCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4522.1	Semi standard non polar	33892256
Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)-,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCCNCCN1N=C2C3=CC=CC=C3C(=O)C3=C2C1=CC=C3N(CCN(CCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4500.9	Standard non polar	33892256
Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)-,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCCNCCN1N=C2C3=CC=CC=C3C(=O)C3=C2C1=CC=C3N(CCN(CCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4610.0	Standard polar	33892256
Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)-,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCCNCCN(C1=CC=C2C3=C1C(=O)C1=CC=CC=C1C3=NN2CCN(CCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4526.9	Semi standard non polar	33892256
Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)-,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCCNCCN(C1=CC=C2C3=C1C(=O)C1=CC=CC=C1C3=NN2CCN(CCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4510.4	Standard non polar	33892256
Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)-,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCCNCCN(C1=CC=C2C3=C1C(=O)C1=CC=CC=C1C3=NN2CCN(CCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4613.7	Standard polar	33892256
Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)-,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCCN(CCN(C1=CC=C2C3=C1C(=O)C1=CC=CC=C1C3=NN2CCN(CCO)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4685.7	Semi standard non polar	33892256
Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)-,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCCN(CCN(C1=CC=C2C3=C1C(=O)C1=CC=CC=C1C3=NN2CCN(CCO)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4571.0	Standard non polar	33892256
Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)-,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCCN(CCN(C1=CC=C2C3=C1C(=O)C1=CC=CC=C1C3=NN2CCN(CCO)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4743.6	Standard polar	33892256
Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)-,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCCN(CCN1N=C2C3=CC=CC=C3C(=O)C3=C2C1=CC=C3N(CCN(CCO)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4675.0	Semi standard non polar	33892256
Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)-,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCCN(CCN1N=C2C3=CC=CC=C3C(=O)C3=C2C1=CC=C3N(CCN(CCO)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4572.0	Standard non polar	33892256
Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)-,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCCN(CCN1N=C2C3=CC=CC=C3C(=O)C3=C2C1=CC=C3N(CCN(CCO)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4743.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)- GC-MS (Non-derivatized) - 70eV, Positive	splash10-009i-2009000000-24d3765d4022c7fa84b6	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)- GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)- GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)- GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)- GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)- GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)- GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)- GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)- GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)- GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)- GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)- GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)- GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)- GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)- GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)- GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)- GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)- GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)- GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)- GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)- GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)- GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)- GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)- GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)- GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)- 10V, Positive-QTOF	splash10-03di-0000900000-f408e40e004b87e688f0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)- 20V, Positive-QTOF	splash10-0295-0029100000-4bdf13d91aa45f7d5b98	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)- 40V, Positive-QTOF	splash10-0006-1094000000-bd4bbc9f0a765cce71b4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)- 10V, Negative-QTOF	splash10-0a4i-0000900000-02bb0ead149331636e58	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)- 20V, Negative-QTOF	splash10-0a4i-0019400000-06eb5565dad0e4761c77	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)- 40V, Negative-QTOF	splash10-03xr-0097000000-7caf4ad9637b57795c77	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

106585

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

119330

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 Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)- (HMDB0247647)

MOL for HMDB0247647 (Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)-)

3D MOL for HMDB0247647 (Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)-)

3D SDF for HMDB0247647 (Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)-)

3D-SDF for HMDB0247647 (Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)-)

PDB for HMDB0247647 (Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)-)

3D PDB for HMDB0247647 (Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)-)

SMILES for HMDB0247647 (Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)-)

INCHI for HMDB0247647 (Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)-)

Structure for HMDB0247647 (Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)-)

3D Structure for HMDB0247647 (Anthra(1,9-cd)pyrazol-6(2H)-one, 2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)-)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra