
 CHEMBL2017868

 80 84  0  0  0  0  0  0  0  0999 V2000
    6.3431    0.9191    2.6070 C   0  0  0  0  0
    7.7223    0.2600    1.6897 S   0  0  0  0  0
    8.9040    0.3898    2.5142 O   0  0  0  0  0
    7.3204   -1.0237    1.1559 O   0  0  0  0  0
    7.8576    1.3447    0.3944 N   0  0  0  0  0
    8.3134    2.7128    0.7169 C   0  0  0  0  0
    8.8873    3.3402   -0.5458 C   0  0  0  0  0
    7.8442    3.3839   -1.6772 C   0  0  0  0  0
    7.3136    1.9648   -1.9223 C   0  0  0  0  0
    6.7907    1.3225   -0.6359 C   0  0  0  0  0
    6.7027    4.2098   -1.3762 O   0  0  0  0  0
    6.9418    5.5269   -1.0900 C   0  0  0  0  0
    6.0276    6.1182   -0.2133 C   0  0  0  0  0
    6.2704    7.3916    0.3073 C   0  0  0  0  0
    7.4470    8.0691   -0.0523 C   0  0  0  0  0
    8.2884    7.5195   -1.0300 C   0  0  0  0  0
    8.0269    6.2596   -1.5604 C   0  0  0  0  0
    7.8321    9.3825    0.5895 C   0  0  0  0  0
    7.3125   10.5974   -0.1676 C   0  0  0  0  0
    7.4377   10.6647   -1.3947 O   0  0  0  0  0
    6.7513   11.6387    0.5746 N   0  0  0  0  0
    6.3993   12.8577   -0.1478 C   0  0  0  0  0
    6.3790   14.1672    0.6510 C   0  0  0  0  0
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    6.4500   11.5213    1.9935 C   0  0  0  0  0
    7.8726   14.1854    2.7542 N   0  0  0  0  0
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   10.2879   13.6646    2.8565 C   0  0  0  0  0
   10.4964   14.9520    3.6079 C   0  0  0  0  0
    9.3072   15.1832    4.4912 C   0  0  0  0  0
    9.4867   15.8350    5.7208 C   0  0  0  0  0
    8.3975   16.0914    6.5441 C   0  0  0  0  0
    7.1262   15.7057    6.1382 C   0  0  0  0  0
    6.9392   15.0710    4.9042 C   0  0  0  0  0
    8.0232   14.8017    4.0547 C   0  0  0  0  0
    5.4681    8.0133    1.2274 O   0  0  0  0  0
    4.0994    7.6133    1.2608 C   0  0  0  0  0
    3.3964    8.5509    2.1942 C   0  0  0  0  0
    2.4832    9.4524    1.8083 C   0  0  0  0  0
    1.5652   10.7220    3.1195 I   0  0  0  0  0
    5.4541    0.9234    1.9739 H   0  0  0  0  0
    6.5880    1.9238    2.9546 H   0  0  0  0  0
    6.1756    0.2661    3.4670 H   0  0  0  0  0
    9.1007    2.6913    1.4771 H   0  0  0  0  0
    7.4811    3.3079    1.1103 H   0  0  0  0  0
    9.2619    4.3356   -0.2924 H   0  0  0  0  0
    9.7528    2.7568   -0.8834 H   0  0  0  0  0
    8.3012    3.7315   -2.6114 H   0  0  0  0  0
    6.5018    1.9891   -2.6590 H   0  0  0  0  0
    8.1194    1.3455   -2.3348 H   0  0  0  0  0
    5.9056    1.8548   -0.2699 H   0  0  0  0  0
    6.4988    0.2933   -0.8628 H   0  0  0  0  0
    5.1672    5.5340    0.0926 H   0  0  0  0  0
    9.1663    8.0688   -1.3662 H   0  0  0  0  0
    8.7129    5.8606   -2.3000 H   0  0  0  0  0
    8.9264    9.4695    0.6224 H   0  0  0  0  0
    7.5290    9.3539    1.6371 H   0  0  0  0  0
    5.4093   12.6789   -0.5852 H   0  0  0  0  0
    7.0809   12.9878   -0.9980 H   0  0  0  0  0
    7.1118   14.8803    0.2556 H   0  0  0  0  0
    5.4055   14.6336    0.4378 H   0  0  0  0  0
    5.9239   14.8802    2.5550 H   0  0  0  0  0
    5.8023   12.6333    3.7028 H   0  0  0  0  0
    4.7539   12.7888    2.3021 H   0  0  0  0  0
    7.3873   11.3030    2.5181 H   0  0  0  0  0
    5.7901   10.6581    2.1313 H   0  0  0  0  0
   11.1249   13.4944    2.1702 H   0  0  0  0  0
   10.2248   12.7993    3.5280 H   0  0  0  0  0
   10.5995   15.7990    2.9191 H   0  0  0  0  0
   11.4164   14.8794    4.1990 H   0  0  0  0  0
   10.4797   16.1468    6.0380 H   0  0  0  0  0
    8.5401   16.5933    7.4977 H   0  0  0  0  0
    6.2707   15.9029    6.7804 H   0  0  0  0  0
    5.9228   14.7921    4.6511 H   0  0  0  0  0
    4.0090    6.5993    1.6669 H   0  0  0  0  0
    3.6576    7.6489    0.2573 H   0  0  0  0  0
    3.6768    8.4659    3.2412 H   0  0  0  0  0
    2.2041    9.5559    0.7639 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2017868

>  <PubChem CID>
57519947

>  <Formula>
C31H38IN3O6S

>  <Molecular Weight>
707.624000

>  <IUPAC Name>
1-[1-[2-[2-[(Z)-3-iodoprop-2-enoxy]-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]acetyl]piperidin-4-yl]-3,4-dihydroquinolin-2-one

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CS(=O)(=O)N1CCC(CC1)OC2=CC(=C(C=C2)CC(=O)N3CCC(CC3)N4C(=O)CCC5=CC=CC=C54)OCC=CI

>  <Isomeric SMILES>
CS(=O)(=O)N1CCC(CC1)OC2=CC(=C(C=C2)CC(=O)N3CCC(CC3)N4C(=O)CCC5=CC=CC=C54)OC/C=C\I

>  <InChI Std. ID>
InChI=1S/C31H38IN3O6S/c1-42(38,39)34-18-13-26(14-19-34)41-27-9-7-24(29(22-27)40-20-4-15-32)21-31(37)33-16-11-25(12-17-33)35-28-6-3-2-5-23(28)8-10-30(35)36/h2-7,9,15,22,25-26H,8,10-14,16-21H2,1H3/b15-4-

>  <InChI Key>
ZJWAEMNLDJQLSS-TVPGTPATSA-N

