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parent folder | download | duplicates (5)
2-methylbenzo-1,4-quinone
DAtclserve10200012203D 0   0.00000     0.00000NCI NS
 
 15 15  0  0  0  0  0  0  0  0  1 V2000
    1.8890    1.7851   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7730    0.7724   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0858   -0.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5031    1.1816    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2422   -1.0420    0.0024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0081   -1.6639   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5969    0.1889   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2842   -1.2547   -0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7534    0.5597    0.0023 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4675    2.7903   -0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5015    1.6497    0.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5052    1.6479   -0.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7317    2.2371    0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0840   -1.9805   -0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  2  4  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7  8  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  4 13  1  0  0  0  0
  6 14  1  0  0  0  0
  8 15  1  0  0  0  0
M  END
> <E_NSC>
1

> <E_CAS>
553-97-9

$$$$
2-(1,3-benzothiazol-2-yldithio)-1,3-benzothiazole
DAtclserve10200012203D 0   0.00000     0.00000NCI NS
 
 28 31  0  0  0  0  0  0  0  0  1 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0800    0.3600   -1.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2000   -0.0800   -2.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4000    0.3000   -3.7000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8800   -0.5600   -3.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1400   -0.9600   -4.7000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4400   -2.0400   -3.5200 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7000   -2.4400   -4.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6400   -3.1800   -3.8400 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7200   -3.5600   -4.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8400   -4.3000   -4.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8000   -4.5600   -5.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6400   -4.0800   -6.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4800   -3.3400   -6.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5200   -3.0800   -5.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1400   -2.2200   -6.2200 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1600   -1.0800   -2.4000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2000   -0.8000   -1.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1400   -1.1800   -0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0200   -0.7600    0.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8484    0.3073    0.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6844    0.9465   -1.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9647   -4.6534   -3.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6691   -5.1336   -4.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3901   -4.2742   -7.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3350   -2.9845   -7.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9147   -1.7609    0.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9317   -1.0164    1.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
  8 16  1  0  0  0  0
  5 17  2  0  0  0  0
 17 18  1  0  0  0  0
  3 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 19 27  1  0  0  0  0
 20 28  1  0  0  0  0
M  END
> <E_NSC>
2

> <E_CAS>
120-78-5

$$$$
2-chloro-4,6-bis(hydroxy(oxido)amino)phenol
DAtclserve10200012203D 0   0.00000     0.00000NCI NS
 
 17 17  0  0  0  0  0  0  0  0  2 V2000
    0.0000    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2200    0.1000    0.1000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8000    0.2400 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7600    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9000    2.4800   -0.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4400    3.7800   -0.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6000    4.8800   -0.4400 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.1200    5.9600   -0.5000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6000    4.6400   -0.5000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8200    3.9800   -0.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6800    2.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1400    1.5800    0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9400    0.5200    0.2600 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3800    3.1400    0.1200 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1560    2.3256   -0.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2216    4.9708   -0.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8898    0.6415    0.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  6 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
  5 15  1  0  0  0  0
 10 16  1  0  0  0  0
 13 17  1  0  0  0  0
M  CHG  4   1  -1   2   1   7   1   9  -1
M  END
> <E_NSC>
3

> <E_CAS>
946-31-6

$$$$
2-aminoanthra-9,10-quinone
DAtclserve10200012203D 0   0.00000     0.00000NCI NS
 
 26 28  0  0  0  0  0  0  0  0  1 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0600   -1.2000    0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3400   -1.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4000   -3.3800    0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1800   -4.2000    0.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2200   -5.4000    0.4200 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1200   -3.4400    0.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1800   -2.0400    0.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4200   -1.3800    0.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6000   -2.1200    0.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5400   -3.5200    0.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3200   -4.1800    0.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6400   -4.0200    0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8200   -3.3000   -0.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7600   -1.9000   -0.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400   -1.2200   -0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9200   -1.1800   -0.5000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4657   -0.3149    0.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5415   -1.6172    0.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4400   -4.0819    0.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2838   -5.2468    0.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6855   -5.0861    0.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7596   -3.8081   -0.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5097   -0.1529   -0.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8837   -0.1833   -0.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7970   -1.6549   -0.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  3 16  1  0  0  0  0
 15 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
M  END
> <E_NSC>
5

> <E_CAS>
117-79-3

$$$$
2-(4,5-dibromo-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid
DAtclserve10200012203D 0   0.00000     0.00000NCI NS
 
 37 40  0  0  0  0  0  0  0  0  1 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4600   -1.2000    0.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8800   -2.0200   -0.4400 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4200   -1.4800    1.8200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1200   -0.4600    2.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1800    0.9400    2.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4600    3.1800    1.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8400    3.5400    1.4400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8600    2.7200    1.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6200    1.4000    2.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000    1.8000    1.9600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2400    1.4200    2.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    2.3000    1.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8600    3.6600    1.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7400    4.4200    0.9600 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4400    4.0600    1.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9800    5.8400    0.5800 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.5200    2.7400    1.8800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2600    2.3400    1.9600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1800    3.2000    1.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000    1.0200    2.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6800    0.5600    2.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5200    4.9600    1.0600 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0800   -0.7600    4.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3600   -2.0600    4.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6600   -3.0600    3.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   -2.7800    2.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0106    0.2519   -0.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5122    0.4394    2.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2271    2.0045    1.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2303    2.1394    2.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8123    0.3726    2.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4876   -0.4415    2.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1656    0.0090    4.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3447   -2.2828    5.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8613   -4.0552    3.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9439   -3.5533    1.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  6 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  7 16  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
  9 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 10 22  1  0  0  0  0
  5 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
  4 27  1  0  0  0  0
 20 23  1  0  0  0  0
 16 17  1  0  0  0  0
  1 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 18 31  1  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
 24 34  1  0  0  0  0
 25 35  1  0  0  0  0
 26 36  1  0  0  0  0
 27 37  1  0  0  0  0
M  END
> <E_NSC>
6

> <E_CAS>
5350-25-4

$$$$
2-chloro-3-(dimethylamino)naphthoquinone
DAtclserve10200012203D 0   0.00000     0.00000NCI NS
 
 26 27  0  0  0  0  0  0  0  0  1 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0200   -1.2000    0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2600   -2.0200    0.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1600   -3.4400    0.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1600   -4.1200    0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3200   -5.3200    0.2400 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -3.2800    0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2800   -1.9200   -0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6400   -1.5000    0.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4200   -1.1400   -0.2000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4400    0.0200   -1.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9000   -4.1200   -0.1000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3400   -4.2000    0.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5800   -3.5600    0.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6600   -2.1600    0.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5000   -1.4000    0.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3613   -1.9650    1.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2074   -0.6159    0.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2323   -2.1790   -0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7560   -0.1337   -1.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4275    0.1555   -1.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1512    0.8906   -0.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2853   -5.2677    0.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4708   -4.1400    0.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6106   -1.6750    0.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5659   -0.3330    0.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  9 10  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  3 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
M  END
> <E_NSC>
7

> <E_CAS>
5350-26-5

$$$$
1-(hydroxy(oxido)amino)-2-methylanthra-9,10-quinone
DAtclserve10200012203D 0   0.00000     0.00000NCI NS
 
 29 31  0  0  0  0  0  0  0  0  2 V2000
    0.0000    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5400   -0.6600   -0.8800 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.0600   -0.2000   -1.8800 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000   -4.2600   -0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9000   -5.0000   -0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6800   -4.1800   -0.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -2.7600   -0.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5200   -2.0400   -0.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3800   -4.9800    0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6200   -4.3200    0.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6800   -2.9200    0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000   -2.1800   -0.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2600   -2.8400   -0.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0200   -2.0200   -0.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800   -0.8000   -0.5600 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8600   -6.2000   -0.0800 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4400   -4.8400   -0.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7600   -4.1200   -0.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7000   -2.7200   -0.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9600   -1.9600   -1.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3405   -6.0452    0.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5158   -4.8808    0.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6240   -2.4184    0.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5457   -1.1149   -0.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4047   -5.9054   -0.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6992   -4.6308   -0.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1022   -1.2656   -0.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8985   -1.4278   -1.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7855   -2.6400   -1.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  4  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  2  0  0  0  0
  5 16  2  0  0  0  0
  6 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
  8 19  2  0  0  0  0
 19 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  0  0  0  0
 20 27  1  0  0  0  0
 20 28  1  0  0  0  0
 20 29  1  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
> <E_NSC>
8

> <E_CAS>
129-15-7

$$$$
triphenylphosphine
DAtclserve10200012203D 0   0.00000     0.00000NCI NS
 
 34 36  0  0  0  0  0  0  0  0  1 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7000   -0.1400   -0.7200 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5600   -1.7800   -0.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9600   -1.8400   -0.8000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6200   -3.0800   -0.8200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8800   -4.2600   -0.8000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4600   -0.9600    0.9200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7400   -0.8600    1.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5800    0.2200    1.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1200    1.1800    0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8400    1.0800   -0.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    1.3600   -1.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5400    1.2200   -2.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1600    2.3600   -2.9200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8000    3.6400   -2.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8000    3.7800   -1.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1800    2.6400   -0.9600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8200   -2.9800   -0.7200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4600   -4.2200   -0.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6889   -3.1180   -0.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3839   -5.2034   -0.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1753   -1.7759    1.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0807   -1.5886    2.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5674    0.2970    1.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7514    2.0019   -0.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4991    1.8170   -1.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8239    0.2477   -2.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9206    2.2531   -3.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2817    4.5049   -2.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5115    4.7546   -1.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4347    2.7455   -0.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7512   -2.9393   -0.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8913   -5.1259   -0.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
  3 18  1  0  0  0  0
 18 19  2  0  0  0  0
  6 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
M  END
> <E_NSC>
10

> <E_CAS>
603-35-0

$$$$
2,5-ditert-butyl-1,4-benzenediol
DAtclserve10200012203D 0   0.00000     0.00000NCI NS
 
 38 38  0  0  0  0  0  0  0  0  1 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0600   -0.1600    1.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4800   -0.3000    2.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7600    0.9000    2.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6600   -1.4800    1.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0600   -1.5400    1.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7600   -0.4200    1.7200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1400   -5.1200    1.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6600   -5.2800    1.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9600   -3.9600    1.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7000   -2.7800    1.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9400   -6.3000    2.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4400   -5.5200    0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1000   -2.6600    1.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5066   -0.8197   -0.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7781    0.6122    2.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0999    1.6145    2.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6654   -4.6970    1.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2330   -4.4735    2.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7662   -2.8270    1.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4125   -6.9956    1.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6564   -6.8252    2.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2468   -5.7937    3.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4809   -5.9702   -0.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4817   -4.5872   -0.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2021   -6.1720   -0.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1662   -2.6098    1.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0962   -4.9755    1.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  2  0  0  0  0
  5 15  1  0  0  0  0
 14 16  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
M  END
> <E_NSC>
11

> <E_CAS>
88-58-4