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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:53:12 UTC

Update Date

2021-09-26 22:57:38 UTC

HMDB ID

HMDB0247760

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Venetoclax

Description

Venetoclax, also known as ABT 199 or GDC 0199, belongs to the class of organic compounds known as phenylpiperazines. Phenylpiperazines are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group. Based on a literature review a significant number of articles have been published on Venetoclax. This compound has been identified in human blood as reported by (PMID: 31557052 ). Venetoclax is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Venetoclax 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


  Mrv1572003191615592D          

 61 68  0  0  0  0            999 V2000
   -3.9187   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9187   -1.0725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2175   -1.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5162   -1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5162   -0.2475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2175    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7737    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6612   -1.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625   -1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0637    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8062   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8062   -1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0637   -1.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0637   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0637   -3.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625   -3.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625   -2.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0637   -4.7850    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.0950    0.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5075   -0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3300    0.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3300    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3712    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725    1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7737    1.4025    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3712    2.2275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2175   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2175    1.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3612    2.1450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1862    2.1450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6612    1.4437    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.6612   -0.2475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0312    1.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7737    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0312    2.2275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7737    2.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7325    3.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    3.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1762    3.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1762    2.6400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    2.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6400    4.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4650    4.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5075   -1.0725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 18 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
  7 24  2  0  0  0  0
 24 25  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
 27 31  2  0  0  0  0
 30 32  2  0  0  0  0
 32 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
 30 36  1  0  0  0  0
 29 37  2  0  0  0  0
 29 38  2  0  0  0  0
 35 39  1  0  0  0  0
 34 40  1  0  0  0  0
 25 26  2  0  0  0  0
 26 41  1  0  0  0  0
 41 42  2  0  0  0  0
  7 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 44 49  2  0  0  0  0
 46 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 47 52  1  0  0  0  0
 40 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 54 59  1  0  0  0  0
 39 60  2  0  0  0  0
 39 61  1  0  0  0  0
M  CHG  2  39   1  61  -1
M  END

HMDB0247760
     RDKit          3D
Venetoclax
111118  0  0  0  0  0  0  0  0999 V2000
   -9.5354    0.1389    0.8903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4792   -0.8728    0.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1875   -2.2145    0.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4180   -1.0335    1.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1260   -0.3215    1.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3693    0.8693    0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5518    2.0681    0.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1564    1.6356    0.5677 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2597    2.7436    0.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9180    2.5497    0.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5581    1.1514    0.0647 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2982    0.6167    0.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8002    1.3939    0.7179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9815    0.8076    1.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1461   -0.5753    1.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4443   -1.0658    1.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3908   -0.2032    1.9095 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7392   -2.4113    1.9284 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3223   -2.8717    2.4564 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.5607   -4.3184    2.1674 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3990   -2.6073    3.9546 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5637   -1.9569    1.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1358   -0.8117    2.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1222   -0.1359    1.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5542   -0.5807    0.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5962    0.1223   -0.4646 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0926    1.3971   -0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1056    2.4885   -0.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7811    2.6093   -1.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0356    2.9024   -2.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0222    3.5217   -1.8240 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5211    4.4486   -0.9396 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6407    3.8400    0.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9938   -1.7230   -0.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3703   -2.2554   -1.5622 N   0  0  0  0  0  4  0  0  0  0  0  0
    8.7328   -1.6229   -2.5661 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3282   -3.6414   -1.7286 O   0  0  0  0  0  1  0  0  0  0  0  0
    7.0094   -2.3773    0.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0456   -1.3437    1.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1123   -2.7098    1.1260 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0817   -3.5738    0.8976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7540   -3.9254    1.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7720   -4.7729    1.7490 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0505   -5.3233    0.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0076   -6.1889    0.1193 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8308   -6.4177   -1.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7412   -5.6829   -1.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2270   -4.9844   -0.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1722   -4.1200   -0.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1568   -0.7400    0.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5380    0.2476   -0.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8164    1.0437   -0.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2245    0.8229   -0.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4980    1.9474   -1.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4365    1.7637   -2.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7237    2.7725   -3.7708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0889    4.0236   -3.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4593    5.3256   -4.4623 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -8.1574    4.2306   -1.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8666    3.2081   -1.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9451   -0.5023   -0.8610 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2477   -0.3108    1.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1451    0.3046   -0.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1258    1.1056    1.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8788   -2.4218    1.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4888   -3.0476    0.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8116   -2.2255   -0.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8050   -0.5756    2.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2294   -2.0992    1.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6537    0.0113    2.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4558   -1.0549    0.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7089    2.9064   -0.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7247    2.4133    1.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0986    2.7422    1.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6497    3.7170    0.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8566    3.0953   -0.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1767    3.0254    0.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7219    2.4710    0.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8489    1.4215    1.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0691   -3.1701    1.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8103   -0.4492    3.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5487    0.7590    1.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0493   -0.3012   -1.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0877    1.5992   -0.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2624    1.3791    1.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1591    2.2726    0.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1188    3.4797   -1.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2559    1.6993   -2.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8051    3.5459   -3.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4018    1.9367   -2.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4030    4.9588   -0.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9831    5.2825   -1.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1870    3.7821    1.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7604    4.5071    0.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5857   -3.2715   -0.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6125   -3.5335    2.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7727   -6.6216    0.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.4476    5.2242   -1.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9561    3.4331   -0.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2317   -1.2252   -1.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
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 27 28  1  0
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 31 32  1  0
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 42 43  1  0
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 52105  1  0
 55106  1  0
 56107  1  0
 59108  1  0
 60109  1  0
 61110  1  0
 61111  1  0
M  CHG  2  35   1  37  -1
M  END


  Mrv1572003191615592D          

 61 68  0  0  0  0            999 V2000
   -3.9187   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9187   -1.0725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2175   -1.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5162   -1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5162   -0.2475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2175    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7737    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6612   -1.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625   -1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0637    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8062   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8062   -1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0637   -1.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0637   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8062   -2.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8062   -3.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3625   -3.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625   -2.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0637   -4.7850    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.0950    0.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5075   -0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3300    0.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3300    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3712    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725    1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7737    1.4025    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3712    2.2275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2175   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9187    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9187    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2175    1.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3612    2.1450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1862    2.1450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6612    1.4437    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.6612   -0.2475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0312    1.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7737    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0312    2.2275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7737    2.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7325    3.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    3.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1762    3.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1762    2.6400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    2.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6400    4.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4650    4.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7950    4.0012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1050   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1050   -1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8062   -1.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5075   -1.0725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5075   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8062    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6612    2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    1.0725    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 18 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
  7 24  2  0  0  0  0
 24 25  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
 27 31  2  0  0  0  0
 30 32  2  0  0  0  0
 32 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
 30 36  1  0  0  0  0
 29 37  2  0  0  0  0
 29 38  2  0  0  0  0
 35 39  1  0  0  0  0
 34 40  1  0  0  0  0
 25 26  2  0  0  0  0
 26 41  1  0  0  0  0
 41 42  2  0  0  0  0
  7 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 44 49  2  0  0  0  0
 46 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 47 52  1  0  0  0  0
 40 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 54 59  1  0  0  0  0
 39 60  2  0  0  0  0
 39 61  1  0  0  0  0
M  CHG  2  39   1  61  -1
M  END
> <DATABASE_ID>
HMDB0247760

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)CCC(CN2CCN(CC2)C2=CC=C(C(=O)NS(=O)(=O)C3=CC=C(NCC4CCOCC4)C(=C3)[N+]([O-])=O)C(OC3=CN=C4NC=CC4=C3)=C2)=C(C1)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C45H50ClN7O7S/c1-45(2)15-11-33(39(26-45)31-3-5-34(46)6-4-31)29-51-17-19-52(20-18-51)35-7-9-38(42(24-35)60-36-23-32-12-16-47-43(32)49-28-36)44(54)50-61(57,58)37-8-10-40(41(25-37)53(55)56)48-27-30-13-21-59-22-14-30/h3-10,12,16,23-25,28,30,48H,11,13-15,17-22,26-27,29H2,1-2H3,(H,47,49)(H,50,54)

> <INCHI_KEY>
LQBVNQSMGBZMKD-UHFFFAOYSA-N

> <FORMULA>
C45H50ClN7O7S

> <MOLECULAR_WEIGHT>
868.45

> <EXACT_MASS>
867.3180959

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
93.95388281221933

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(4-{[2-(4-chlorophenyl)-4,4-dimethylcyclohex-1-en-1-yl]methyl}piperazin-1-yl)-N-(3-nitro-4-{[(oxan-4-yl)methyl]amino}benzenesulfonyl)-2-{1H-pyrrolo[2,3-b]pyridin-5-yloxy}benzamide

> <ALOGPS_LOGP>
6.92

> <JCHEM_LOGP>
6.762158637742074

> <ALOGPS_LOGS>
-5.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.574023476501122

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.191982326101581

> <JCHEM_PKA_STRONGEST_BASIC>
7.955635070610022

> <JCHEM_POLAR_SURFACE_AREA>
172.03

> <JCHEM_REFRACTIVITY>
238.5852999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.33e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(4-{[2-(4-chlorophenyl)-4,4-dimethylcyclohex-1-en-1-yl]methyl}piperazin-1-yl)-N-{3-nitro-4-[(oxan-4-ylmethyl)amino]benzenesulfonyl}-2-{1H-pyrrolo[2,3-b]pyridin-5-yloxy}benzamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247760
     RDKit          3D
Venetoclax
111118  0  0  0  0  0  0  0  0999 V2000
   -9.5354    0.1389    0.8903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4792   -0.8728    0.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1875   -2.2145    0.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4180   -1.0335    1.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1260   -0.3215    1.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3693    0.8693    0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5518    2.0681    0.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1564    1.6356    0.5677 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2597    2.7436    0.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9180    2.5497    0.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5581    1.1514    0.0647 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2982    0.6167    0.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8002    1.3939    0.7179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9815    0.8076    1.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1461   -0.5753    1.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4443   -1.0658    1.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3908   -0.2032    1.9095 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7392   -2.4113    1.9284 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3223   -2.8717    2.4564 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.5607   -4.3184    2.1674 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3990   -2.6073    3.9546 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5637   -1.9569    1.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1358   -0.8117    2.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1222   -0.1359    1.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5542   -0.5807    0.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5962    0.1223   -0.4646 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0926    1.3971   -0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1056    2.4885   -0.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7811    2.6093   -1.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0356    2.9024   -2.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0222    3.5217   -1.8240 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5211    4.4486   -0.9396 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6407    3.8400    0.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9938   -1.7230   -0.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3703   -2.2554   -1.5622 N   0  0  0  0  0  4  0  0  0  0  0  0
    8.7328   -1.6229   -2.5661 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3282   -3.6414   -1.7286 O   0  0  0  0  0  1  0  0  0  0  0  0
    7.0094   -2.3773    0.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0456   -1.3437    1.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1123   -2.7098    1.1260 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0817   -3.5738    0.8976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7540   -3.9254    1.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7720   -4.7729    1.7490 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0505   -5.3233    0.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0076   -6.1889    0.1193 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8308   -6.4177   -1.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7412   -5.6829   -1.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2270   -4.9844   -0.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1722   -4.1200   -0.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1568   -0.7400    0.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5380    0.2476   -0.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8164    1.0437   -0.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2245    0.8229   -0.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4980    1.9474   -1.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4365    1.7637   -2.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7237    2.7725   -3.7708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0889    4.0236   -3.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4593    5.3256   -4.4623 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -8.1574    4.2306   -1.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8666    3.2081   -1.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9451   -0.5023   -0.8610 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2477   -0.3108    1.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1451    0.3046   -0.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1258    1.1056    1.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8788   -2.4218    1.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4888   -3.0476    0.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8116   -2.2255   -0.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8050   -0.5756    2.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2294   -2.0992    1.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6537    0.0113    2.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4558   -1.0549    0.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7089    2.9064   -0.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7247    2.4133    1.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0986    2.7422    1.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6497    3.7170    0.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8566    3.0953   -0.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1767    3.0254    0.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7219    2.4710    0.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8489    1.4215    1.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0691   -3.1701    1.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8103   -0.4492    3.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5487    0.7590    1.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0493   -0.3012   -1.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0877    1.5992   -0.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2624    1.3791    1.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1591    2.2726    0.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1188    3.4797   -1.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2559    1.6993   -2.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8051    3.5459   -3.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4018    1.9367   -2.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4030    4.9588   -0.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9831    5.2825   -1.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1870    3.7821    1.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7604    4.5071    0.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5857   -3.2715   -0.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6125   -3.5335    2.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7727   -6.6216    0.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4399   -7.0591   -1.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3577   -5.6701   -2.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4332   -3.8946   -1.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9883   -1.4296    0.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2254   -0.1206   -1.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7819   -0.5541    0.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7064    1.7905   -1.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6092    0.3349   -0.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1512    0.7841   -3.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6686    2.6031   -4.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4476    5.2242   -1.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9561    3.4331   -0.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2317   -1.2252   -1.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7906   -0.3543   -1.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  2  0
 19 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 25 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 34 38  2  0
 15 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 39 50  2  0
 11 51  1  0
 51 52  1  0
  6 53  2  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 57 59  1  0
 59 60  2  0
 53 61  1  0
 61  2  1  0
 52  8  1  0
 60 54  1  0
 50 12  1  0
 38 22  1  0
 49 41  1  0
 33 28  1  0
 48 44  1  0
  1 62  1  0
  1 63  1  0
  1 64  1  0
  3 65  1  0
  3 66  1  0
  3 67  1  0
  4 68  1  0
  4 69  1  0
  5 70  1  0
  5 71  1  0
  7 72  1  0
  7 73  1  0
  9 74  1  0
  9 75  1  0
 10 76  1  0
 10 77  1  0
 13 78  1  0
 14 79  1  0
 18 80  1  0
 23 81  1  0
 24 82  1  0
 26 83  1  0
 27 84  1  0
 27 85  1  0
 28 86  1  0
 29 87  1  0
 29 88  1  0
 30 89  1  0
 30 90  1  0
 32 91  1  0
 32 92  1  0
 33 93  1  0
 33 94  1  0
 38 95  1  0
 42 96  1  0
 45 97  1  0
 46 98  1  0
 47 99  1  0
 49100  1  0
 50101  1  0
 51102  1  0
 51103  1  0
 52104  1  0
 52105  1  0
 55106  1  0
 56107  1  0
 59108  1  0
 60109  1  0
 61110  1  0
 61111  1  0
M  CHG  2  35   1  37  -1
M  END

HEADER    PROTEIN                                 19-MAR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-MAR-16         0                                  
HETATM    1  C   UNK     0      -7.315  -0.462   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -7.315  -2.002   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -6.006  -2.772   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.697  -2.002   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -4.697  -0.462   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -6.006   0.308   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.311   0.308   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.701  -2.772   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -10.010  -2.002   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -10.010  -0.462   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -11.319   0.308   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -12.705  -0.462   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -12.705  -2.002   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -11.319  -2.772   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -11.319  -4.312   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -12.705  -5.082   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -12.705  -6.622   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -11.319  -7.392   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -10.010  -6.622   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -10.010  -5.082   0.000  0.00  0.00           C+0
HETATM   21 Cl   UNK     0     -11.319  -8.932   0.000  0.00  0.00          Cl+0
HETATM   22  C   UNK     0     -13.244   0.693   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -14.014  -0.616   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.002  -0.462   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.616   0.231   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.616   1.925   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.693   2.695   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0       2.002   1.925   0.000  0.00  0.00           N+0
HETATM   29  S   UNK     0       3.311   2.618   0.000  0.00  0.00           S+0
HETATM   30  C   UNK     0       4.620   1.848   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.693   4.158   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.620   0.308   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.006  -0.462   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.315   0.308   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.315   1.848   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.006   2.618   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       2.541   4.004   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       4.081   4.004   0.000  0.00  0.00           O+0
HETATM   39  N   UNK     0       8.701   2.695   0.000  0.00  0.00           N+1
HETATM   40  N   UNK     0       8.701  -0.462   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0      -1.925   2.618   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -3.311   1.848   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -1.925   4.158   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -3.311   4.928   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -3.234   6.468   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -4.620   7.238   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -5.929   6.468   0.000  0.00  0.00           C+0
HETATM   48  N   UNK     0      -5.929   4.928   0.000  0.00  0.00           N+0
HETATM   49  C   UNK     0      -4.620   4.158   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -4.928   8.778   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -6.468   8.932   0.000  0.00  0.00           C+0
HETATM   52  N   UNK     0      -7.084   7.469   0.000  0.00  0.00           N+0
HETATM   53  C   UNK     0      10.010   0.308   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      11.396  -0.462   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      11.396  -2.002   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      12.705  -2.772   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      14.014  -2.002   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      14.014  -0.462   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      12.705   0.308   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       8.701   4.235   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      10.010   2.002   0.000  0.00  0.00           O-1
CONECT    1    2    6                                                       
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5   24   42                                                  
CONECT    8    2    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   22   23                                             
CONECT   13   12   14                                                       
CONECT   14   13    9   15                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21   18                                                            
CONECT   22   12                                                            
CONECT   23   12                                                            
CONECT   24    7   25                                                       
CONECT   25   24   26                                                       
CONECT   26   27   25   41                                                  
CONECT   27   26   28   31                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   37   38                                             
CONECT   30   29   32   36                                                  
CONECT   31   27                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   40                                                  
CONECT   35   34   36   39                                                  
CONECT   36   35   30                                                       
CONECT   37   29                                                            
CONECT   38   29                                                            
CONECT   39   35   60   61                                                  
CONECT   40   34   53                                                       
CONECT   41   26   42   43                                                  
CONECT   42   41    7                                                       
CONECT   43   41   44                                                       
CONECT   44   43   45   49                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   50                                                  
CONECT   47   46   48   52                                                  
CONECT   48   47   49                                                       
CONECT   49   48   44                                                       
CONECT   50   46   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   47                                                       
CONECT   53   40   54                                                       
CONECT   54   53   55   59                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   54                                                       
CONECT   60   39                                                            
CONECT   61   39                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  136    0
END

COMPND    HMDB0247760
HETATM    1  C1  UNL     1      -9.535   0.139   0.890  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.479  -0.873   0.507  1.00  0.00           C  
HETATM    3  C3  UNL     1      -9.187  -2.214   0.350  1.00  0.00           C  
HETATM    4  C4  UNL     1      -7.418  -1.034   1.546  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.126  -0.322   1.220  1.00  0.00           C  
HETATM    6  C6  UNL     1      -6.369   0.869   0.348  1.00  0.00           C  
HETATM    7  C7  UNL     1      -5.552   2.068   0.634  1.00  0.00           C  
HETATM    8  N1  UNL     1      -4.156   1.636   0.568  1.00  0.00           N  
HETATM    9  C8  UNL     1      -3.260   2.744   0.866  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.918   2.550   0.186  1.00  0.00           C  
HETATM   11  N2  UNL     1      -1.558   1.151   0.065  1.00  0.00           N  
HETATM   12  C10 UNL     1      -0.298   0.617   0.454  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.800   1.394   0.718  1.00  0.00           C  
HETATM   14  C12 UNL     1       1.982   0.808   1.111  1.00  0.00           C  
HETATM   15  C13 UNL     1       2.146  -0.575   1.267  1.00  0.00           C  
HETATM   16  C14 UNL     1       3.444  -1.066   1.707  1.00  0.00           C  
HETATM   17  O1  UNL     1       4.391  -0.203   1.910  1.00  0.00           O  
HETATM   18  N3  UNL     1       3.739  -2.411   1.928  1.00  0.00           N  
HETATM   19  S1  UNL     1       5.322  -2.872   2.456  1.00  0.00           S  
HETATM   20  O2  UNL     1       5.561  -4.318   2.167  1.00  0.00           O  
HETATM   21  O3  UNL     1       5.399  -2.607   3.955  1.00  0.00           O  
HETATM   22  C15 UNL     1       6.564  -1.957   1.643  1.00  0.00           C  
HETATM   23  C16 UNL     1       7.136  -0.812   2.152  1.00  0.00           C  
HETATM   24  C17 UNL     1       8.122  -0.136   1.434  1.00  0.00           C  
HETATM   25  C18 UNL     1       8.554  -0.581   0.208  1.00  0.00           C  
HETATM   26  N4  UNL     1       9.596   0.122  -0.465  1.00  0.00           N  
HETATM   27  C19 UNL     1      10.093   1.397  -0.040  1.00  0.00           C  
HETATM   28  C20 UNL     1       9.106   2.488  -0.303  1.00  0.00           C  
HETATM   29  C21 UNL     1       8.781   2.609  -1.787  1.00  0.00           C  
HETATM   30  C22 UNL     1      10.036   2.902  -2.579  1.00  0.00           C  
HETATM   31  O4  UNL     1      11.022   3.522  -1.824  1.00  0.00           O  
HETATM   32  C23 UNL     1      10.521   4.449  -0.940  1.00  0.00           C  
HETATM   33  C24 UNL     1       9.641   3.840   0.130  1.00  0.00           C  
HETATM   34  C25 UNL     1       7.994  -1.723  -0.316  1.00  0.00           C  
HETATM   35  N5  UNL     1       8.370  -2.255  -1.562  1.00  0.00           N1+
HETATM   36  O5  UNL     1       8.733  -1.623  -2.566  1.00  0.00           O  
HETATM   37  O6  UNL     1       8.328  -3.641  -1.729  1.00  0.00           O1-
HETATM   38  C26 UNL     1       7.009  -2.377   0.426  1.00  0.00           C  
HETATM   39  C27 UNL     1       1.046  -1.344   1.001  1.00  0.00           C  
HETATM   40  O7  UNL     1       1.112  -2.710   1.126  1.00  0.00           O  
HETATM   41  C28 UNL     1       0.082  -3.574   0.898  1.00  0.00           C  
HETATM   42  C29 UNL     1      -0.754  -3.925   1.954  1.00  0.00           C  
HETATM   43  N6  UNL     1      -1.772  -4.773   1.749  1.00  0.00           N  
HETATM   44  C30 UNL     1      -2.050  -5.323   0.559  1.00  0.00           C  
HETATM   45  N7  UNL     1      -3.008  -6.189   0.119  1.00  0.00           N  
HETATM   46  C31 UNL     1      -2.831  -6.418  -1.186  1.00  0.00           C  
HETATM   47  C32 UNL     1      -1.741  -5.683  -1.577  1.00  0.00           C  
HETATM   48  C33 UNL     1      -1.227  -4.984  -0.509  1.00  0.00           C  
HETATM   49  C34 UNL     1      -0.172  -4.120  -0.344  1.00  0.00           C  
HETATM   50  C35 UNL     1      -0.157  -0.740   0.600  1.00  0.00           C  
HETATM   51  C36 UNL     1      -2.538   0.248  -0.498  1.00  0.00           C  
HETATM   52  C37 UNL     1      -3.816   1.044  -0.715  1.00  0.00           C  
HETATM   53  C38 UNL     1      -7.224   0.823  -0.644  1.00  0.00           C  
HETATM   54  C39 UNL     1      -7.498   1.947  -1.508  1.00  0.00           C  
HETATM   55  C40 UNL     1      -7.436   1.764  -2.882  1.00  0.00           C  
HETATM   56  C41 UNL     1      -7.724   2.772  -3.771  1.00  0.00           C  
HETATM   57  C42 UNL     1      -8.089   4.024  -3.330  1.00  0.00           C  
HETATM   58 CL1  UNL     1      -8.459   5.326  -4.462  1.00  0.00          CL  
HETATM   59  C43 UNL     1      -8.157   4.231  -1.968  1.00  0.00           C  
HETATM   60  C44 UNL     1      -7.867   3.208  -1.089  1.00  0.00           C  
HETATM   61  C45 UNL     1      -7.945  -0.502  -0.861  1.00  0.00           C  
HETATM   62  H1  UNL     1     -10.248  -0.311   1.613  1.00  0.00           H  
HETATM   63  H2  UNL     1     -10.145   0.305  -0.046  1.00  0.00           H  
HETATM   64  H3  UNL     1      -9.126   1.106   1.211  1.00  0.00           H  
HETATM   65  H4  UNL     1      -9.879  -2.422   1.197  1.00  0.00           H  
HETATM   66  H5  UNL     1      -8.489  -3.048   0.281  1.00  0.00           H  
HETATM   67  H6  UNL     1      -9.812  -2.225  -0.583  1.00  0.00           H  
HETATM   68  H7  UNL     1      -7.805  -0.576   2.497  1.00  0.00           H  
HETATM   69  H8  UNL     1      -7.229  -2.099   1.767  1.00  0.00           H  
HETATM   70  H9  UNL     1      -5.654   0.011   2.148  1.00  0.00           H  
HETATM   71  H10 UNL     1      -5.456  -1.055   0.734  1.00  0.00           H  
HETATM   72  H11 UNL     1      -5.709   2.906  -0.079  1.00  0.00           H  
HETATM   73  H12 UNL     1      -5.725   2.413   1.654  1.00  0.00           H  
HETATM   74  H13 UNL     1      -3.099   2.742   1.961  1.00  0.00           H  
HETATM   75  H14 UNL     1      -3.650   3.717   0.569  1.00  0.00           H  
HETATM   76  H15 UNL     1      -1.857   3.095  -0.772  1.00  0.00           H  
HETATM   77  H16 UNL     1      -1.177   3.025   0.856  1.00  0.00           H  
HETATM   78  H17 UNL     1       0.722   2.471   0.607  1.00  0.00           H  
HETATM   79  H18 UNL     1       2.849   1.421   1.319  1.00  0.00           H  
HETATM   80  H19 UNL     1       3.069  -3.170   1.799  1.00  0.00           H  
HETATM   81  H20 UNL     1       6.810  -0.449   3.123  1.00  0.00           H  
HETATM   82  H21 UNL     1       8.549   0.759   1.899  1.00  0.00           H  
HETATM   83  H22 UNL     1      10.049  -0.301  -1.321  1.00  0.00           H  
HETATM   84  H23 UNL     1      11.088   1.599  -0.505  1.00  0.00           H  
HETATM   85  H24 UNL     1      10.262   1.379   1.076  1.00  0.00           H  
HETATM   86  H25 UNL     1       8.159   2.273   0.208  1.00  0.00           H  
HETATM   87  H26 UNL     1       8.119   3.480  -1.892  1.00  0.00           H  
HETATM   88  H27 UNL     1       8.256   1.699  -2.168  1.00  0.00           H  
HETATM   89  H28 UNL     1       9.805   3.546  -3.478  1.00  0.00           H  
HETATM   90  H29 UNL     1      10.402   1.937  -2.993  1.00  0.00           H  
HETATM   91  H30 UNL     1      11.403   4.959  -0.472  1.00  0.00           H  
HETATM   92  H31 UNL     1       9.983   5.283  -1.479  1.00  0.00           H  
HETATM   93  H32 UNL     1      10.187   3.782   1.085  1.00  0.00           H  
HETATM   94  H33 UNL     1       8.760   4.507   0.249  1.00  0.00           H  
HETATM   95  H34 UNL     1       6.586  -3.272  -0.008  1.00  0.00           H  
HETATM   96  H35 UNL     1      -0.612  -3.533   2.959  1.00  0.00           H  
HETATM   97  H36 UNL     1      -3.773  -6.622   0.687  1.00  0.00           H  
HETATM   98  H37 UNL     1      -3.440  -7.059  -1.798  1.00  0.00           H  
HETATM   99  H38 UNL     1      -1.358  -5.670  -2.592  1.00  0.00           H  
HETATM  100  H39 UNL     1       0.433  -3.895  -1.212  1.00  0.00           H  
HETATM  101  H40 UNL     1      -0.988  -1.430   0.406  1.00  0.00           H  
HETATM  102  H41 UNL     1      -2.225  -0.121  -1.499  1.00  0.00           H  
HETATM  103  H42 UNL     1      -2.782  -0.554   0.224  1.00  0.00           H  
HETATM  104  H43 UNL     1      -3.706   1.790  -1.519  1.00  0.00           H  
HETATM  105  H44 UNL     1      -4.609   0.335  -0.994  1.00  0.00           H  
HETATM  106  H45 UNL     1      -7.151   0.784  -3.280  1.00  0.00           H  
HETATM  107  H46 UNL     1      -7.669   2.603  -4.834  1.00  0.00           H  
HETATM  108  H47 UNL     1      -8.448   5.224  -1.622  1.00  0.00           H  
HETATM  109  H48 UNL     1      -7.956   3.433  -0.036  1.00  0.00           H  
HETATM  110  H49 UNL     1      -7.232  -1.225  -1.257  1.00  0.00           H  
HETATM  111  H50 UNL     1      -8.791  -0.354  -1.533  1.00  0.00           H  
CONECT    1    2   62   63   64
CONECT    2    3    4   61
CONECT    3   65   66   67
CONECT    4    5   68   69
CONECT    5    6   70   71
CONECT    6    7   53   53
CONECT    7    8   72   73
CONECT    8    9   52
CONECT    9   10   74   75
CONECT   10   11   76   77
CONECT   11   12   51
CONECT   12   13   13   50
CONECT   13   14   78
CONECT   14   15   15   79
CONECT   15   16   39
CONECT   16   17   17   18
CONECT   18   19   80
CONECT   19   20   20   21   21
CONECT   19   22
CONECT   22   23   23   38
CONECT   23   24   81
CONECT   24   25   25   82
CONECT   25   26   34
CONECT   26   27   83
CONECT   27   28   84   85
CONECT   28   29   33   86
CONECT   29   30   87   88
CONECT   30   31   89   90
CONECT   31   32
CONECT   32   33   91   92
CONECT   33   93   94
CONECT   34   35   38   38
CONECT   35   36   36   37
CONECT   38   95
CONECT   39   40   50   50
CONECT   40   41
CONECT   41   42   42   49
CONECT   42   43   96
CONECT   43   44   44
CONECT   44   45   48
CONECT   45   46   97
CONECT   46   47   47   98
CONECT   47   48   99
CONECT   48   49   49
CONECT   49  100
CONECT   50  101
CONECT   51   52  102  103
CONECT   52  104  105
CONECT   53   54   61
CONECT   54   55   55   60
CONECT   55   56  106
CONECT   56   57   57  107
CONECT   57   58   59
CONECT   59   60   60  108
CONECT   60  109
CONECT   61  110  111
END

HMDB0247760
     RDKit          3D
Venetoclax
111118  0  0  0  0  0  0  0  0999 V2000
   -9.5354    0.1389    0.8903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4792   -0.8728    0.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1875   -2.2145    0.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4180   -1.0335    1.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1260   -0.3215    1.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3693    0.8693    0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5518    2.0681    0.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1564    1.6356    0.5677 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2597    2.7436    0.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9180    2.5497    0.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5581    1.1514    0.0647 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2982    0.6167    0.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8002    1.3939    0.7179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9815    0.8076    1.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1461   -0.5753    1.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4443   -1.0658    1.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3908   -0.2032    1.9095 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7392   -2.4113    1.9284 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3223   -2.8717    2.4564 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.5607   -4.3184    2.1674 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3990   -2.6073    3.9546 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5637   -1.9569    1.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1358   -0.8117    2.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1222   -0.1359    1.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5542   -0.5807    0.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5962    0.1223   -0.4646 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0926    1.3971   -0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1056    2.4885   -0.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7811    2.6093   -1.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0356    2.9024   -2.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0222    3.5217   -1.8240 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5211    4.4486   -0.9396 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6407    3.8400    0.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9938   -1.7230   -0.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3703   -2.2554   -1.5622 N   0  0  0  0  0  4  0  0  0  0  0  0
    8.7328   -1.6229   -2.5661 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3282   -3.6414   -1.7286 O   0  0  0  0  0  1  0  0  0  0  0  0
    7.0094   -2.3773    0.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0456   -1.3437    1.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1123   -2.7098    1.1260 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0817   -3.5738    0.8976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7540   -3.9254    1.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7720   -4.7729    1.7490 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0505   -5.3233    0.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0076   -6.1889    0.1193 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8308   -6.4177   -1.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7412   -5.6829   -1.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2270   -4.9844   -0.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1722   -4.1200   -0.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1568   -0.7400    0.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5380    0.2476   -0.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8164    1.0437   -0.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2245    0.8229   -0.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4980    1.9474   -1.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4365    1.7637   -2.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7237    2.7725   -3.7708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0889    4.0236   -3.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4593    5.3256   -4.4623 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -8.1574    4.2306   -1.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8666    3.2081   -1.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9451   -0.5023   -0.8610 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2477   -0.3108    1.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1451    0.3046   -0.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1258    1.1056    1.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8788   -2.4218    1.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4888   -3.0476    0.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8116   -2.2255   -0.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8050   -0.5756    2.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2294   -2.0992    1.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6537    0.0113    2.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4558   -1.0549    0.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7089    2.9064   -0.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7247    2.4133    1.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0986    2.7422    1.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6497    3.7170    0.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8566    3.0953   -0.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1767    3.0254    0.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7219    2.4710    0.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8489    1.4215    1.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0691   -3.1701    1.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8103   -0.4492    3.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5487    0.7590    1.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0493   -0.3012   -1.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0877    1.5992   -0.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2624    1.3791    1.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1591    2.2726    0.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1188    3.4797   -1.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2559    1.6993   -2.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8051    3.5459   -3.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4018    1.9367   -2.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4030    4.9588   -0.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9831    5.2825   -1.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1870    3.7821    1.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7604    4.5071    0.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5857   -3.2715   -0.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6125   -3.5335    2.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7727   -6.6216    0.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4399   -7.0591   -1.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3577   -5.6701   -2.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4332   -3.8946   -1.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9883   -1.4296    0.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2254   -0.1206   -1.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7819   -0.5541    0.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7064    1.7905   -1.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6092    0.3349   -0.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1512    0.7841   -3.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6686    2.6031   -4.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4476    5.2242   -1.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9561    3.4331   -0.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2317   -1.2252   -1.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7906   -0.3543   -1.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
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 49100  1  0
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 60109  1  0
 61110  1  0
 61111  1  0
M  CHG  2  35   1  37  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
ABT 199	ChEBI
ABT-199	ChEBI
ABT199	ChEBI
GDC 0199	ChEBI
Venclexta	ChEBI
4-(4-((2-(4-Chlorophenyl)-4,4-dimethylcyclohex-1-en-1-yl)methyl)piperazin-1-yl)-N-((3-nitro-4-((tetrahydro-2H-pyran-4-ylmethyl)amino)phenyl)sulfonyl)-2-(1H-pyrrolo(2,3-b)pyridin-5-yloxy)benzamide	HMDB
Venetoclax	MeSH

Chemical Formula

C₄₅H₅₀ClN₇O₇S

Average Molecular Weight

868.45

Monoisotopic Molecular Weight

867.3180959

IUPAC Name

4-(4-{[2-(4-chlorophenyl)-4,4-dimethylcyclohex-1-en-1-yl]methyl}piperazin-1-yl)-N-(3-nitro-4-{[(oxan-4-yl)methyl]amino}benzenesulfonyl)-2-{1H-pyrrolo[2,3-b]pyridin-5-yloxy}benzamide

Traditional Name

4-(4-{[2-(4-chlorophenyl)-4,4-dimethylcyclohex-1-en-1-yl]methyl}piperazin-1-yl)-N-{3-nitro-4-[(oxan-4-ylmethyl)amino]benzenesulfonyl}-2-{1H-pyrrolo[2,3-b]pyridin-5-yloxy}benzamide

CAS Registry Number

Not Available

SMILES

CC1(C)CCC(CN2CCN(CC2)C2=CC=C(C(=O)NS(=O)(=O)C3=CC=C(NCC4CCOCC4)C(=C3)[N+]([O-])=O)C(OC3=CN=C4NC=CC4=C3)=C2)=C(C1)C1=CC=C(Cl)C=C1

InChI Identifier

InChI=1S/C45H50ClN7O7S/c1-45(2)15-11-33(39(26-45)31-3-5-34(46)6-4-31)29-51-17-19-52(20-18-51)35-7-9-38(42(24-35)60-36-23-32-12-16-47-43(32)49-28-36)44(54)50-61(57,58)37-8-10-40(41(25-37)53(55)56)48-27-30-13-21-59-22-14-30/h3-10,12,16,23-25,28,30,48H,11,13-15,17-22,26-27,29H2,1-2H3,(H,47,49)(H,50,54)

InChI Key

LQBVNQSMGBZMKD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpiperazines. Phenylpiperazines are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazinanes

Sub Class

Piperazines

Direct Parent

Phenylpiperazines

Alternative Parents

Substituents

Phenylpiperazine
N-arylpiperazine
Diaryl ether
Aminobenzenesulfonamide
Benzenesulfonamide
Aminobenzoic acid or derivatives
Benzenesulfonyl group
Pyrrolopyridine
Nitrobenzene
Benzoic acid or derivatives
Phenol ether
Tertiary aliphatic/aromatic amine
Phenoxy compound
Phenylalkylamine
Aniline or substituted anilines
Dialkylarylamine
Benzoyl
Nitroaromatic compound
Secondary aliphatic/aromatic amine
Halobenzene
N-alkylpiperazine
Chlorobenzene
Benzenoid
Aryl halide
Monocyclic benzene moiety
Aryl chloride
Oxane
Pyridine
Aminosulfonyl compound
Sulfonyl
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Heteroaromatic compound
Pyrrole
Amino acid or derivatives
C-nitro compound
Organic nitro compound
Tertiary amine
Tertiary aliphatic amine
Oxacycle
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboxylic acid derivative
Allyl-type 1,3-dipolar organic compound
Dialkyl ether
Ether
Secondary amine
Organic oxoazanium
Organic oxide
Organopnictogen compound
Hydrocarbon derivative
Organic zwitterion
Amine
Organic nitrogen compound
Organosulfur compound
Organooxygen compound
Organohalogen compound
Organic oxygen compound
Organochloride
Organonitrogen 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)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	6.92	ALOGPS
logP	6.76	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	4.19	ChemAxon
pKa (Strongest Basic)	7.96	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	172.03 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	238.59 m³·mol⁻¹	ChemAxon
Polarizability	93.95 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	274.287	30932474
DeepCCS	[M-H]-	272.391	30932474
DeepCCS	[M-2H]-	306.31	30932474
DeepCCS	[M+Na]+	280.433	30932474
AllCCS	[M+H]+	280.3	32859911
AllCCS	[M+H-H2O]+	280.5	32859911
AllCCS	[M+NH4]+	280.0	32859911
AllCCS	[M+Na]+	279.9	32859911
AllCCS	[M-H]-	242.3	32859911
AllCCS	[M+Na-2H]-	246.3	32859911
AllCCS	[M+HCOO]-	250.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Venetoclax	CC1(C)CCC(CN2CCN(CC2)C2=CC=C(C(=O)NS(=O)(=O)C3=CC=C(NCC4CCOCC4)C(=C3)[N+]([O-])=O)C(OC3=CN=C4NC=CC4=C3)=C2)=C(C1)C1=CC=C(Cl)C=C1	8972.1	Standard polar	33892256
Venetoclax	CC1(C)CCC(CN2CCN(CC2)C2=CC=C(C(=O)NS(=O)(=O)C3=CC=C(NCC4CCOCC4)C(=C3)[N+]([O-])=O)C(OC3=CN=C4NC=CC4=C3)=C2)=C(C1)C1=CC=C(Cl)C=C1	6415.2	Standard non polar	33892256
Venetoclax	CC1(C)CCC(CN2CCN(CC2)C2=CC=C(C(=O)NS(=O)(=O)C3=CC=C(NCC4CCOCC4)C(=C3)[N+]([O-])=O)C(OC3=CN=C4NC=CC4=C3)=C2)=C(C1)C1=CC=C(Cl)C=C1	8019.5	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Venetoclax 10V, Positive-QTOF	splash10-014j-4000000090-35da52e684b4c35fbb9d	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Venetoclax 20V, Positive-QTOF	splash10-0002-9000000050-9323b684fd8c7642e23c	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Venetoclax 40V, Positive-QTOF	splash10-0002-9000000000-cc7841acc6a08205f331	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Venetoclax 10V, Negative-QTOF	splash10-014i-1000000090-509e72565e22831397b6	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Venetoclax 20V, Negative-QTOF	splash10-014i-3000000090-1cec37529ffd9790e3a3	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Venetoclax 40V, Negative-QTOF	splash10-0a4l-9400000200-f843dd3be744dd08b4a8	2017-07-26	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

DB11581

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

29315017

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Venetoclax

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

133021

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 Venetoclax (HMDB0247760)

MOL for HMDB0247760 (Venetoclax)

3D MOL for HMDB0247760 (Venetoclax)

3D SDF for HMDB0247760 (Venetoclax)

3D-SDF for HMDB0247760 (Venetoclax)

PDB for HMDB0247760 (Venetoclax)

3D PDB for HMDB0247760 (Venetoclax)

SMILES for HMDB0247760 (Venetoclax)

INCHI for HMDB0247760 (Venetoclax)

Structure for HMDB0247760 (Venetoclax)

3D Structure for HMDB0247760 (Venetoclax)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra