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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 18:10:40 UTC

Update Date

2021-09-26 23:13:31 UTC

HMDB ID

HMDB0257273

Secondary Accession Numbers

None

Metabolite Identification

Common Name

5-(3-(4-(2-Chlorophenyl)-9-methyl-6H-thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepin-2-yl)-2-propynyl)phenanthridin-6(5H)-one

Description

5-(3-(4-(2-Chlorophenyl)-9-methyl-6H-thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepin-2-yl)-2-propynyl)phenanthridin-6(5H)-one belongs to the class of organic compounds known as phenanthridines and derivatives. These are polycyclic compounds containing a phenanthridine moiety, which is a tricyclic system with two benzene rings joined by a pyridine forming a non-linear skeleton. Hydrogenated derivatives are also included. Based on a literature review very few articles have been published on 5-(3-(4-(2-Chlorophenyl)-9-methyl-6H-thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepin-2-yl)-2-propynyl)phenanthridin-6(5H)-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). 5-(3-(4-(2-chlorophenyl)-9-methyl-6h-thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepin-2-yl)-2-propynyl)phenanthridin-6(5h)-one is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 5-(3-(4-(2-Chlorophenyl)-9-methyl-6H-thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepin-2-yl)-2-propynyl)phenanthridin-6(5H)-one 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


  Mrv1652309112120102D          

 39 45  0  0  0  0            999 V2000
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    6.5215    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 33 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END

HMDB0257273
     RDKit          3D
5-(3-(4-(2-Chlorophenyl)-9-methyl-6H-thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)...
 59 65  0  0  0  0  0  0  0  0999 V2000
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    6.4149   -3.3399   -2.2361 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8845   -2.2442   -0.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7643   -2.4697   -1.1894 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309112120102D          

 39 45  0  0  0  0            999 V2000
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 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 15 28  1  0  0  0  0
 28 29  2  0  0  0  0
  8 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
  5 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 33 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257273

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=NN=C2CN=C(C3=C(SC(=C3)C#CCN3C(=O)C4=CC=CC=C4C4=CC=CC=C34)N12)C1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C31H20ClN5OS/c1-19-34-35-28-18-33-29(24-13-4-6-14-26(24)32)25-17-20(39-31(25)37(19)28)9-8-16-36-27-15-7-5-11-22(27)21-10-2-3-12-23(21)30(36)38/h2-7,10-15,17H,16,18H2,1H3

> <INCHI_KEY>
MPMZSZMDCRPSRF-UHFFFAOYSA-N

> <FORMULA>
C31H20ClN5OS

> <MOLECULAR_WEIGHT>
546.05

> <EXACT_MASS>
545.1077092

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
57.565620599326174

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-{3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetraazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-yn-1-yl}-5,6-dihydrophenanthridin-6-one

> <ALOGPS_LOGP>
5.65

> <JCHEM_LOGP>
5.930277300666669

> <ALOGPS_LOGS>
-4.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.060371184662223

> <JCHEM_PKA_STRONGEST_BASIC>
4.223442697262849

> <JCHEM_POLAR_SURFACE_AREA>
63.38

> <JCHEM_REFRACTIVITY>
162.90089999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.05e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetraazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-yn-1-yl}phenanthridin-6-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257273
     RDKit          3D
5-(3-(4-(2-Chlorophenyl)-9-methyl-6H-thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)...
 59 65  0  0  0  0  0  0  0  0999 V2000
    4.1155   -3.5881   -3.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0887   -3.1420   -2.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4149   -3.3399   -2.2361 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8743   -2.7772   -1.0919 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8845   -2.2442   -0.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7643   -2.4697   -1.1894 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4180   -2.1060   -0.9046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9962   -2.9416   -1.3013 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8696   -1.9475   -0.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5778   -2.0912   -0.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7668   -2.2171   -0.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2409   -2.3663   -0.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7776   -1.1153    0.1292 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9929   -0.8971    1.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7036   -1.8328    2.2585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5050    0.2824    1.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7093    0.4644    3.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2219    1.6411    3.7522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5383    2.6582    2.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3408    2.4930    1.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8282    1.3168    1.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6097    1.1004   -0.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9124    2.0989   -1.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6903    1.8836   -2.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1752    0.6866   -2.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8723   -0.3143   -2.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0875   -0.1206   -0.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6584   -0.9884    0.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0017   -1.0506   -0.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8999   -0.0042    0.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4849    1.3339    0.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2777    2.1045    1.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0834    3.4472    1.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0829    4.1041    1.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2939    3.3904    0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5152    2.0074    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5889    1.3189   -1.3406 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1184   -0.3248    0.8293 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8802   -1.5431    0.8479 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6012   -2.7095   -3.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4194   -4.3253   -2.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6487   -4.0993   -4.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4560   -3.1459    0.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6583   -2.8128   -1.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4787   -0.3047    4.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3765    1.7669    4.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9455    3.5835    3.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6008    3.3099    0.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3153    3.0556   -0.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9201    2.6607   -3.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0005    0.5158   -4.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4573   -1.2686   -2.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1572   -0.2316    0.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0849    1.6368    2.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7294    3.9948    2.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9524    5.1645    1.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4974    3.8845   -0.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9297   -1.3717    1.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4277   -2.2135    1.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  3  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
  9 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 30 38  2  0
 38 39  1  0
  6  2  1  0
 29  7  2  0
 36 31  1  0
 39  5  1  0
 27 13  1  0
 21 16  1  0
 27 22  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
 12 43  1  0
 12 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
 26 52  1  0
 28 53  1  0
 32 54  1  0
 33 55  1  0
 34 56  1  0
 35 57  1  0
 39 58  1  0
 39 59  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      11.917   0.717   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.239   1.507   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      14.656   0.902   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0      15.669   2.062   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      14.879   3.384   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      13.378   3.041   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      12.173   4.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.173   5.541   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.709   6.017   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.804   4.771   0.000  0.00  0.00           C+0
HETATM   11  S   UNK     0      10.709   3.525   0.000  0.00  0.00           S+0
HETATM   12  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.724   4.771   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.184   4.771   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       4.414   3.437   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.104   4.771   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      13.378   6.501   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      14.879   6.159   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      15.547   4.771   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.035   8.003   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.563   8.457   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.221   9.958   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.349  11.005   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.821  10.551   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.164   9.050   0.000  0.00  0.00           C+0
HETATM   39 Cl   UNK     0      15.635   8.596   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   32                                                  
CONECT    6    5    2    7                                                  
CONECT    7    6    8   11                                                  
CONECT    8    7    9   30                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10    7                                                       
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   28                                                  
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   16   22                                                  
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   22   28                                                  
CONECT   28   27   15   29                                                  
CONECT   29   28                                                            
CONECT   30    8   31   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31    5                                                       
CONECT   33   30   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   33   39                                                  
CONECT   39   38                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   90    0
END

COMPND    HMDB0257273
HETATM    1  C1  UNL     1       4.115  -3.588  -3.345  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.089  -3.142  -2.288  1.00  0.00           C  
HETATM    3  N1  UNL     1       6.415  -3.340  -2.236  1.00  0.00           N  
HETATM    4  N2  UNL     1       6.874  -2.777  -1.092  1.00  0.00           N  
HETATM    5  C3  UNL     1       5.885  -2.244  -0.443  1.00  0.00           C  
HETATM    6  N3  UNL     1       4.764  -2.470  -1.189  1.00  0.00           N  
HETATM    7  C4  UNL     1       3.418  -2.106  -0.905  1.00  0.00           C  
HETATM    8  S1  UNL     1       1.996  -2.942  -1.301  1.00  0.00           S  
HETATM    9  C5  UNL     1       0.870  -1.947  -0.467  1.00  0.00           C  
HETATM   10  C6  UNL     1      -0.578  -2.091  -0.381  1.00  0.00           C  
HETATM   11  C7  UNL     1      -1.767  -2.217  -0.332  1.00  0.00           C  
HETATM   12  C8  UNL     1      -3.241  -2.366  -0.298  1.00  0.00           C  
HETATM   13  N4  UNL     1      -3.778  -1.115   0.129  1.00  0.00           N  
HETATM   14  C9  UNL     1      -3.993  -0.897   1.445  1.00  0.00           C  
HETATM   15  O1  UNL     1      -3.704  -1.833   2.258  1.00  0.00           O  
HETATM   16  C10 UNL     1      -4.505   0.282   1.920  1.00  0.00           C  
HETATM   17  C11 UNL     1      -4.709   0.464   3.264  1.00  0.00           C  
HETATM   18  C12 UNL     1      -5.222   1.641   3.752  1.00  0.00           C  
HETATM   19  C13 UNL     1      -5.538   2.658   2.889  1.00  0.00           C  
HETATM   20  C14 UNL     1      -5.341   2.493   1.546  1.00  0.00           C  
HETATM   21  C15 UNL     1      -4.828   1.317   1.056  1.00  0.00           C  
HETATM   22  C16 UNL     1      -4.610   1.100  -0.295  1.00  0.00           C  
HETATM   23  C17 UNL     1      -4.912   2.099  -1.181  1.00  0.00           C  
HETATM   24  C18 UNL     1      -4.690   1.884  -2.524  1.00  0.00           C  
HETATM   25  C19 UNL     1      -4.175   0.687  -2.952  1.00  0.00           C  
HETATM   26  C20 UNL     1      -3.872  -0.314  -2.060  1.00  0.00           C  
HETATM   27  C21 UNL     1      -4.087  -0.121  -0.706  1.00  0.00           C  
HETATM   28  C22 UNL     1       1.658  -0.988   0.094  1.00  0.00           C  
HETATM   29  C23 UNL     1       3.002  -1.051  -0.129  1.00  0.00           C  
HETATM   30  C24 UNL     1       3.900  -0.004   0.434  1.00  0.00           C  
HETATM   31  C25 UNL     1       3.485   1.334   0.652  1.00  0.00           C  
HETATM   32  C26 UNL     1       4.278   2.104   1.524  1.00  0.00           C  
HETATM   33  C27 UNL     1       4.083   3.447   1.716  1.00  0.00           C  
HETATM   34  C28 UNL     1       3.083   4.104   1.048  1.00  0.00           C  
HETATM   35  C29 UNL     1       2.294   3.390   0.189  1.00  0.00           C  
HETATM   36  C30 UNL     1       2.515   2.007   0.004  1.00  0.00           C  
HETATM   37 CL1  UNL     1       1.589   1.319  -1.341  1.00  0.00          CL  
HETATM   38  N5  UNL     1       5.118  -0.325   0.829  1.00  0.00           N  
HETATM   39  C31 UNL     1       5.880  -1.543   0.848  1.00  0.00           C  
HETATM   40  H1  UNL     1       3.601  -2.709  -3.759  1.00  0.00           H  
HETATM   41  H2  UNL     1       3.419  -4.325  -2.887  1.00  0.00           H  
HETATM   42  H3  UNL     1       4.649  -4.099  -4.142  1.00  0.00           H  
HETATM   43  H4  UNL     1      -3.456  -3.146   0.512  1.00  0.00           H  
HETATM   44  H5  UNL     1      -3.658  -2.813  -1.196  1.00  0.00           H  
HETATM   45  H6  UNL     1      -4.479  -0.305   4.006  1.00  0.00           H  
HETATM   46  H7  UNL     1      -5.376   1.767   4.817  1.00  0.00           H  
HETATM   47  H8  UNL     1      -5.946   3.583   3.315  1.00  0.00           H  
HETATM   48  H9  UNL     1      -5.601   3.310   0.911  1.00  0.00           H  
HETATM   49  H10 UNL     1      -5.315   3.056  -0.925  1.00  0.00           H  
HETATM   50  H11 UNL     1      -4.920   2.661  -3.271  1.00  0.00           H  
HETATM   51  H12 UNL     1      -4.000   0.516  -4.002  1.00  0.00           H  
HETATM   52  H13 UNL     1      -3.457  -1.269  -2.387  1.00  0.00           H  
HETATM   53  H14 UNL     1       1.157  -0.232   0.760  1.00  0.00           H  
HETATM   54  H15 UNL     1       5.085   1.637   2.080  1.00  0.00           H  
HETATM   55  H16 UNL     1       4.729   3.995   2.406  1.00  0.00           H  
HETATM   56  H17 UNL     1       2.952   5.165   1.223  1.00  0.00           H  
HETATM   57  H18 UNL     1       1.497   3.885  -0.350  1.00  0.00           H  
HETATM   58  H19 UNL     1       6.930  -1.372   1.155  1.00  0.00           H  
HETATM   59  H20 UNL     1       5.428  -2.214   1.602  1.00  0.00           H  
CONECT    1    2   40   41   42
CONECT    2    3    3    6
CONECT    3    4
CONECT    4    5    5
CONECT    5    6   39
CONECT    6    7
CONECT    7    8   29   29
CONECT    8    9
CONECT    9   10   28   28
CONECT   10   11   11   11
CONECT   11   12
CONECT   12   13   43   44
CONECT   13   14   27
CONECT   14   15   15   16
CONECT   16   17   17   21
CONECT   17   18   45
CONECT   18   19   19   46
CONECT   19   20   47
CONECT   20   21   21   48
CONECT   21   22
CONECT   22   23   23   27
CONECT   23   24   49
CONECT   24   25   25   50
CONECT   25   26   51
CONECT   26   27   27   52
CONECT   28   29   53
CONECT   29   30
CONECT   30   31   38   38
CONECT   31   32   32   36
CONECT   32   33   54
CONECT   33   34   34   55
CONECT   34   35   56
CONECT   35   36   36   57
CONECT   36   37
CONECT   38   39
CONECT   39   58   59
END

HMDB0257273
     RDKit          3D
5-(3-(4-(2-Chlorophenyl)-9-methyl-6H-thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)...
 59 65  0  0  0  0  0  0  0  0999 V2000
    4.1155   -3.5881   -3.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0887   -3.1420   -2.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4149   -3.3399   -2.2361 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8743   -2.7772   -1.0919 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8845   -2.2442   -0.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7643   -2.4697   -1.1894 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4180   -2.1060   -0.9046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9962   -2.9416   -1.3013 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8696   -1.9475   -0.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5778   -2.0912   -0.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7668   -2.2171   -0.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2409   -2.3663   -0.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7776   -1.1153    0.1292 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9929   -0.8971    1.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7036   -1.8328    2.2585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5050    0.2824    1.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7093    0.4644    3.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2219    1.6411    3.7522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5383    2.6582    2.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3408    2.4930    1.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8282    1.3168    1.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6097    1.1004   -0.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9124    2.0989   -1.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6903    1.8836   -2.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1752    0.6866   -2.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8723   -0.3143   -2.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0875   -0.1206   -0.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6584   -0.9884    0.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0017   -1.0506   -0.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8999   -0.0042    0.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4849    1.3339    0.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2777    2.1045    1.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0834    3.4472    1.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0829    4.1041    1.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2939    3.3904    0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5152    2.0074    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5889    1.3189   -1.3406 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1184   -0.3248    0.8293 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8802   -1.5431    0.8479 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6012   -2.7095   -3.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4194   -4.3253   -2.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6487   -4.0993   -4.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4560   -3.1459    0.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6583   -2.8128   -1.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4787   -0.3047    4.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3765    1.7669    4.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9455    3.5835    3.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6008    3.3099    0.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3153    3.0556   -0.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9201    2.6607   -3.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0005    0.5158   -4.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4573   -1.2686   -2.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1572   -0.2316    0.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0849    1.6368    2.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7294    3.9948    2.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9524    5.1645    1.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4974    3.8845   -0.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9297   -1.3717    1.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4277   -2.2135    1.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  3  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
  9 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 30 38  2  0
 38 39  1  0
  6  2  1  0
 29  7  2  0
 36 31  1  0
 39  5  1  0
 27 13  1  0
 21 16  1  0
 27 22  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
 12 43  1  0
 12 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
 26 52  1  0
 28 53  1  0
 32 54  1  0
 33 55  1  0
 34 56  1  0
 35 57  1  0
 39 58  1  0
 39 59  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₁H₂₀ClN₅OS

Average Molecular Weight

546.05

Monoisotopic Molecular Weight

545.1077092

IUPAC Name

5-{3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetraazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-yn-1-yl}-5,6-dihydrophenanthridin-6-one

Traditional Name

5-{3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetraazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-yn-1-yl}phenanthridin-6-one

CAS Registry Number

Not Available

SMILES

CC1=NN=C2CN=C(C3=C(SC(=C3)C#CCN3C(=O)C4=CC=CC=C4C4=CC=CC=C34)N12)C1=CC=CC=C1Cl

InChI Identifier

InChI=1S/C31H20ClN5OS/c1-19-34-35-28-18-33-29(24-13-4-6-14-26(24)32)25-17-20(39-31(25)37(19)28)9-8-16-36-27-15-7-5-11-22(27)21-10-2-3-12-23(21)30(36)38/h2-7,10-15,17H,16,18H2,1H3

InChI Key

MPMZSZMDCRPSRF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenanthridines and derivatives. These are polycyclic compounds containing a phenanthridine moiety, which is a tricyclic system with two benzene rings joined by a pyridine forming a non-linear skeleton. Hydrogenated derivatives are also included.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Benzoquinolines

Direct Parent

Phenanthridines and derivatives

Alternative Parents

Substituents

Phenanthridine
Isoquinolone
Dihydroquinolone
Isoquinoline
Thieno-para-diazepine
Dihydroquinoline
2,3,5-trisubstituted thiophene
Halobenzene
Pyridinone
Para-diazepine
Chlorobenzene
Benzenoid
Monocyclic benzene moiety
Pyridine
Aryl halide
Aryl chloride
Heteroaromatic compound
1,2,4-triazole
Thiophene
Azole
Lactam
Ketimine
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Imine
Organooxygen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organonitrogen compound
Organochloride
Organohalogen compound
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	5.65	ALOGPS
logP	5.93	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	18.06	ChemAxon
pKa (Strongest Basic)	4.22	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	63.38 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	162.9 m³·mol⁻¹	ChemAxon
Polarizability	57.57 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	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]-	242.966	30932474
DeepCCS	[M+Na]+	218.389	30932474
AllCCS	[M+H]+	228.9	32859911
AllCCS	[M+H-H2O]+	227.2	32859911
AllCCS	[M+NH4]+	230.4	32859911
AllCCS	[M+Na]+	230.9	32859911
AllCCS	[M-H]-	187.9	32859911
AllCCS	[M+Na-2H]-	187.4	32859911
AllCCS	[M+HCOO]-	186.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	6.77 minutes	32390414
Predicted by Siyang on May 30, 2022	16.1117 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.31 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2801.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	351.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	239.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	212.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	227.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	754.1 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	604.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	94.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1399.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	655.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1757.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	430.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	456.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	235.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	175.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-(3-(4-(2-Chlorophenyl)-9-methyl-6H-thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepin-2-yl)-2-propynyl)phenanthridin-6(5H)-one	CC1=NN=C2CN=C(C3=C(SC(=C3)C#CCN3C(=O)C4=CC=CC=C4C4=CC=CC=C34)N12)C1=CC=CC=C1Cl	5926.8	Standard polar	33892256
5-(3-(4-(2-Chlorophenyl)-9-methyl-6H-thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepin-2-yl)-2-propynyl)phenanthridin-6(5H)-one	CC1=NN=C2CN=C(C3=C(SC(=C3)C#CCN3C(=O)C4=CC=CC=C4C4=CC=CC=C34)N12)C1=CC=CC=C1Cl	4802.9	Standard non polar	33892256
5-(3-(4-(2-Chlorophenyl)-9-methyl-6H-thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepin-2-yl)-2-propynyl)phenanthridin-6(5H)-one	CC1=NN=C2CN=C(C3=C(SC(=C3)C#CCN3C(=O)C4=CC=CC=C4C4=CC=CC=C34)N12)C1=CC=CC=C1Cl	5314.0	Semi standard non 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

54772

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

60775

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 5-(3-(4-(2-Chlorophenyl)-9-methyl-6H-thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepin-2-yl)-2-propynyl)phenanthridin-6(5H)-one (HMDB0257273)

MOL for HMDB0257273 (5-(3-(4-(2-Chlorophenyl)-9-methyl-6H-thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepin-2-yl)-2-propynyl)phenanthridin-6(5H)-one)

3D MOL for HMDB0257273 (5-(3-(4-(2-Chlorophenyl)-9-methyl-6H-thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepin-2-yl)-2-propynyl)phenanthridin-6(5H)-one)

3D SDF for HMDB0257273 (5-(3-(4-(2-Chlorophenyl)-9-methyl-6H-thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepin-2-yl)-2-propynyl)phenanthridin-6(5H)-one)

3D-SDF for HMDB0257273 (5-(3-(4-(2-Chlorophenyl)-9-methyl-6H-thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepin-2-yl)-2-propynyl)phenanthridin-6(5H)-one)

PDB for HMDB0257273 (5-(3-(4-(2-Chlorophenyl)-9-methyl-6H-thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepin-2-yl)-2-propynyl)phenanthridin-6(5H)-one)

3D PDB for HMDB0257273 (5-(3-(4-(2-Chlorophenyl)-9-methyl-6H-thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepin-2-yl)-2-propynyl)phenanthridin-6(5H)-one)

SMILES for HMDB0257273 (5-(3-(4-(2-Chlorophenyl)-9-methyl-6H-thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepin-2-yl)-2-propynyl)phenanthridin-6(5H)-one)

INCHI for HMDB0257273 (5-(3-(4-(2-Chlorophenyl)-9-methyl-6H-thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepin-2-yl)-2-propynyl)phenanthridin-6(5H)-one)

Structure for HMDB0257273 (5-(3-(4-(2-Chlorophenyl)-9-methyl-6H-thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepin-2-yl)-2-propynyl)phenanthridin-6(5H)-one)

3D Structure for HMDB0257273 (5-(3-(4-(2-Chlorophenyl)-9-methyl-6H-thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepin-2-yl)-2-propynyl)phenanthridin-6(5H)-one)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized