749674
SItclcactv03041212473D 0   0.00000     0.00000     1
 
 35 37  0  0  0  0  0  0  0  0999 V2000
   -5.4823   -0.8061   -0.9198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0654   -1.3742    0.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6374    0.0334   -1.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8109   -2.4633   -0.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1074   -1.6558   -1.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8032   -1.1050    0.7610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3737    0.3074   -1.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0626   -1.9656    0.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6507   -0.3555   -1.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8860    0.7959   -0.1042 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9512   -0.2617    0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3174    1.0551    0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5917   -0.6409    0.5604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8880    0.1681   -0.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2575    1.9478   -0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8046    0.4748    1.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8727   -0.2440    1.6449 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4708    1.4865   -0.6798 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9308    3.0824   -0.6477 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0458    0.7238    2.9007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6754    0.0131    0.5502 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4685   -1.0222   -1.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7281   -2.0290    0.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9663    0.4750   -2.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1632   -3.4839   -0.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6964   -2.0444   -2.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4785   -1.5486    1.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7144    0.9628   -1.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8339   -2.6000    1.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8870    0.2677   -2.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1090    2.1208   -1.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7003   -0.0588    3.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7389    0.7174    3.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4502    1.6929    2.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819   -0.3844    1.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  2  0  0  0  0
 10 12  2  0  0  0  0
 10 21  1  0  0  0  0
 11 21  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 17  2  0  0  0  0
 16 20  1  0  0  0  0
  1 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
 18 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
M  END
> <NSC>
749674

> <Release>
December 2010

> <Structure Source>
DTP/NCI DIS export via molfile

> <Number of atom stereocenters>
0

> <Number of bond stereocenters>
1

> <Full atom and bond stereo specification>
1

> <Structure Evaluation>
Consistent with Molecular Formula

> <Formula>
C16H14N4O

> <Molecular Weight>
278.3128

> <NCICADD_FICUS_ID>
A638D12EC48B3007-FICuS-01-50

> <NCICADD_FICTS_ID>
67E47E80CEEBC895-FICTS-01-68

> <NCICADD_UUUUU_ID>
A638D12EC48B3007-uuuuu-01-FF

> <Standard InChI>
InChI=1S/C16H14N4O/c1-11-15(20-19-12-7-3-2-4-8-12)16(21)18-14-10-6-5-9-13(14)17-11/h2-10,19H,1H3,(H,18,20,21)

> <Standard InChIKey>
InChIKey=RWIQZKLIGWLCEK-UHFFFAOYSA-N

>  <GUSAR Human Liver Microsomal Stability Prediction>
stable

>  <GUSAR Human Liver Microsomal Stability Prediction AD>
in AD

$$$$
750690
SItclcactv03041212473D 0   0.00000     0.00000     1
 
 56 58  0  0  0  0  0  0  0  0999 V2000
   -0.0169   -0.9771    0.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0241   -0.1717    1.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4036    0.9465    1.8021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4681   -0.4668    1.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9416   -1.0897    2.2369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6985   -0.3397    0.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3652    0.2446   -0.9139 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1814   -0.3201    0.9002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4535   -0.7702    0.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810    0.1314    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7977   -0.1294   -0.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1735    1.5560   -0.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3278    1.0886   -0.7836 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6607    1.1433   -1.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4457    0.0095   -1.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9184   -1.1949   -0.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1317    2.1714   -0.1515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0949    2.0810    2.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9174    0.8535    1.5754 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3347    2.0611   -0.7417 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2635   -0.0464    0.3024 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2111   -2.3024    0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8042   -0.0496   -0.8831 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5156    0.6916   -1.9331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6584    2.1566   -1.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0490   -1.4933   -0.9998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5008   -1.7964   -0.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1413    0.1053    1.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8483   -1.4192    0.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2154    1.3240   -0.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9224   -0.2004   -1.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7009   -1.8198    0.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0826    2.0752   -1.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4802    0.0605   -1.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1836   -2.2047    0.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1418    1.8657    3.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5374    3.0038    2.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1054    2.1941    2.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5807    1.5084    1.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4631    2.9856   -1.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8858    0.4504   -0.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3806   -2.1363   -1.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6795   -2.9162    0.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0728   -2.8132    0.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9526    0.6325   -2.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5046    0.2570   -2.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2906    2.6790   -2.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1121    2.2099   -0.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6744    2.6247   -1.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8655   -1.8111   -2.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3799   -2.0308   -0.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6518   -2.8756   -0.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7172   -1.3761    0.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1677   -1.3535   -1.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  2  0  0  0  0
  1 24  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  2  0  0  0  0
  4 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6 23  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 17  1  0  0  0  0
 12 19  2  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  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
 16 18  1  0  0  0  0
 25 26  1  0  0  0  0
 25 28  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  9 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 17 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
 29 54  1  0  0  0  0
 29 55  1  0  0  0  0
 29 56  1  0  0  0  0
M  END
> <NSC>
750690

> <Release>
December 2010

> <Structure Source>
DTP/NCI DIS export via molfile

> <Number of atom stereocenters>
0

> <Number of bond stereocenters>
1

> <Full atom and bond stereo specification>
1

> <CAS>
557795-19-4

> <Structure Evaluation>
Consistent with Molecular Formula

> <Formula>
C22H27FN4O2

> <Molecular Weight>
398.4793

> <DTP names>
Sunitinib (free base)
1H-Pyrrole-3-carboxamide, N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-1,2-dihydro-2-oxo-3H-indol-3-ylidene)methyl]-2,4-dimethyl-

> <NCICADD_FICUS_ID>
C3C24160BB78E840-FICuS-01-51

> <NCICADD_FICTS_ID>
DCBC5B6B33A9F1A6-FICTS-01-6F

> <NCICADD_UUUUU_ID>
C3C24160BB78E840-uuuuu-01-00

> <Standard InChI>
InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-

> <Standard InChIKey>
InChIKey=WINHZLLDWRZWRT-ATVHPVEESA-N

>  <GUSAR Human Liver Microsomal Stability Prediction>
stable

>  <GUSAR Human Liver Microsomal Stability Prediction AD>
in AD

$$$$
