
 CHEMBL2017757

 60 63  0  0  0  0  0  0  0  0999 V2000
    0.8927    0.0666    0.0897 C   0  0  0  0  0
    2.3907   -0.0051    0.0284 C   0  0  0  0  0
    2.9017   -1.2444   -0.1262 N   0  0  0  0  0
    4.2310   -1.3873   -0.2278 C   0  0  0  0  0
    5.0692   -0.3438   -0.1418 N   0  0  0  0  0
    4.5631    0.8821    0.0274 C   0  0  0  0  0
    3.1936    1.1339    0.1061 C   0  0  0  0  0
    2.7253    2.4673    0.2417 C   0  0  0  0  0
    3.6144    3.5451    0.2957 C   0  0  0  0  0
    4.9773    3.2778    0.2486 C   0  0  0  0  0
    5.4330    1.9592    0.1157 C   0  0  0  0  0
    3.0605    4.8403    0.3701 N   0  0  0  0  0
    3.7428    6.0398    0.3267 C   0  0  0  0  0
    4.9542    6.2023    0.2748 O   0  0  0  0  0
    2.8094    7.2017    0.3036 C   0  0  0  0  0
    3.2644    8.4052   -0.0794 C   0  0  0  0  0
    2.4205    9.5999   -0.2025 C   0  0  0  0  0
    2.6707   10.4925   -1.2545 C   0  0  0  0  0
    1.9021   11.6503   -1.4051 C   0  0  0  0  0
    0.8852   11.9272   -0.4955 C   0  0  0  0  0
    0.6353   11.0601    0.5656 C   0  0  0  0  0
    1.4050    9.9019    0.7149 C   0  0  0  0  0
   -0.0633   13.3502   -0.6793 Cl  0  0  0  0  0
    4.7739   -2.6674   -0.4344 N   0  0  0  0  0
    5.8830   -2.6313   -1.3914 C   0  0  0  0  0
    6.5276   -4.0116   -1.5328 C   0  0  0  0  0
    5.4969   -5.1088   -1.8280 C   0  0  0  0  0
    4.4119   -5.0636   -0.7579 C   0  0  0  0  0
    3.7530   -3.6914   -0.6835 C   0  0  0  0  0
    4.9973   -4.9228   -3.2334 N   0  0  0  0  0
    3.8940   -6.0687   -3.8282 S   0  0  0  0  0
    4.6269   -7.3067   -3.9616 O   0  0  0  0  0
    2.6679   -5.9760   -3.0715 O   0  0  0  0  0
    3.5815   -5.4133   -5.4520 C   0  0  0  0  0
    0.4524   -0.9350    0.0370 H   0  0  0  0  0
    0.5047    0.6459   -0.7541 H   0  0  0  0  0
    0.5678    0.5240    1.0291 H   0  0  0  0  0
    1.6554    2.6523    0.2855 H   0  0  0  0  0
    5.7223    4.0656    0.3039 H   0  0  0  0  0
    6.5045    1.7740    0.0709 H   0  0  0  0  0
    2.0505    4.8847    0.3809 H   0  0  0  0  0
    1.7733    7.0374    0.5668 H   0  0  0  0  0
    4.3074    8.5275   -0.3697 H   0  0  0  0  0
    3.4624   10.2897   -1.9736 H   0  0  0  0  0
    2.1043   12.3277   -2.2304 H   0  0  0  0  0
   -0.1503   11.2816    1.2831 H   0  0  0  0  0
    1.2084    9.2506    1.5629 H   0  0  0  0  0
    6.6716   -1.9419   -1.0639 H   0  0  0  0  0
    5.5287   -2.2866   -2.3723 H   0  0  0  0  0
    7.2925   -3.9771   -2.3180 H   0  0  0  0  0
    7.0464   -4.2571   -0.5969 H   0  0  0  0  0
    6.0131   -6.0762   -1.7899 H   0  0  0  0  0
    3.6579   -5.8407   -0.9019 H   0  0  0  0  0
    4.8748   -5.2836    0.2144 H   0  0  0  0  0
    3.2055   -3.4816   -1.6114 H   0  0  0  0  0
    3.0278   -3.7224    0.1399 H   0  0  0  0  0
    5.7983   -4.9011   -3.8701 H   0  0  0  0  0
    3.1450   -4.4173   -5.3539 H   0  0  0  0  0
    2.8752   -6.0791   -5.9531 H   0  0  0  0  0
    4.5194   -5.3789   -6.0093 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4 24  1  0  0  0
  5  6  1  0  0  0
  6 11  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 38  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 39  1  0  0  0
 11 40  1  0  0  0
 12 13  1  0  0  0
 12 41  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  2  0  0  0
 15 42  1  0  0  0
 16 17  1  0  0  0
 16 43  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 44  1  0  0  0
 19 20  2  0  0  0
 19 45  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 46  1  0  0  0
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 24 25  1  0  0  0
 25 26  1  0  0  0
 25 48  1  0  0  0
 25 49  1  0  0  0
 26 27  1  0  0  0
 26 50  1  0  0  0
 26 51  1  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
 27 52  1  0  0  0
 28 29  1  0  0  0
 28 53  1  0  0  0
 28 54  1  0  0  0
 29 55  1  0  0  0
 29 56  1  0  0  0
 30 31  1  0  0  0
 30 57  1  0  0  0
 31 34  1  0  0  0
 31 33  2  0  0  0
 31 32  2  0  0  0
 34 58  1  0  0  0
 34 59  1  0  0  0
 34 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2017757

>  <PubChem CID>
70687551

>  <Formula>
C24H26ClN5O3S

>  <Molecular Weight>
500.014000

>  <IUPAC Name>
(E)-3-(4-chlorophenyl)-N-[2-[4-(methanesulfonamido)piperidin-1-yl]-4-methylquinazolin-6-yl]prop-2-enamide

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=NC(=NC2=C1C=C(C=C2)NC(=O)C=CC3=CC=C(C=C3)Cl)N4CCC(CC4)NS(=O)(=O)C

>  <Isomeric SMILES>
CC1=NC(=NC2=C1C=C(C=C2)NC(=O)/C=C/C3=CC=C(C=C3)Cl)N4CCC(CC4)NS(=O)(=O)C

>  <InChI Std. ID>
InChI=1S/C24H26ClN5O3S/c1-16-21-15-20(27-23(31)10-5-17-3-6-18(25)7-4-17)8-9-22(21)28-24(26-16)30-13-11-19(12-14-30)29-34(2,32)33/h3-10,15,19,29H,11-14H2,1-2H3,(H,27,31)/b10-5+

>  <InChI Key>
APJHPDHCTJFODM-BJMVGYQFSA-N

