
 OpenBabel04291915463D

 44 48  0  0  0  0  0  0  0  0999 V2000
   -5.2113   -2.9551    2.1850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9837   -2.9551    2.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2617   -1.9489    1.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9331   -1.0131    0.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2838   -0.1081    0.0841 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9331    0.7969   -0.5838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2617    1.7327   -1.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9331    2.6685   -1.9649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2617    3.6043   -2.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8177    3.6043   -2.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1462    2.6685   -1.9649 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1967    2.6685   -1.9649 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8682    1.7327   -1.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7865    1.7019   -1.2516 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1592    0.8277   -0.6065 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8575   -0.1454    0.1116 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8605    0.8277   -0.6065 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2111    1.7327   -1.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1462    4.5401   -3.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9331    4.5401   -3.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9629   -1.9489    1.4425 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2854   -3.9283    2.9031 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8509   -3.9283    2.9031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3443   -5.0814    3.7540 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0757   -5.0814    3.7540 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5491   -6.1586    4.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0027   -4.9279    3.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9651   -1.0131    0.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2297    1.7327   -1.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9651    2.6685   -1.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6622    1.9494   -1.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7127    3.3876   -2.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3652   -0.8315    0.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8420   -0.1454    0.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2711    5.3644   -3.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3175    5.3108   -3.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4943   -3.0036    3.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4943   -4.0411    1.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7009   -6.0060    3.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7009   -4.9685    4.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9893   -5.9886    5.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1828   -7.0139    4.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5805   -5.6224    3.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7686   -4.7519    4.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2 22  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4 28  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  2  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 30  1  0  0  0  0
  9 20  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  2  0  0  0  0
 12 32  1  0  0  0  0
 13 18  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 17  2  0  0  0  0
 15 16  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 35  1  0  0  0  0
 20 21  1  0  0  0  0
 20 36  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 25  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
M  END
>  <SKU>
A15529

>  <Product Name>
MLN1117 (Serabelisib)

>  <CAS>
1268454-23-4

>  <M.Wt>
363.36998

>  <Formula>
C19H17N5O3

>  <Synonyms>
INK1117, INK-1117, INK 1117, MLN 1117, MLN-1117, TAK-117, TAK 117, TAK117

>  <URL>
https://www.adooq.com/mln1117.html

$$$$
