
 CHEMBL77033

 85 87  0  0  0  0  0  0  0  0999 V2000
    1.2064    6.5367   -1.4292 C   0  0  0  0  0
    2.6598    6.1108   -1.5764 C   0  0  0  0  0
    2.9124    4.7582   -0.9121 C   0  0  0  0  0
    4.3695    4.2886   -0.9946 C   0  0  0  0  0
    5.4117    5.2060   -0.3328 C   0  0  0  0  0
    5.1774    5.3283    1.1785 C   0  0  0  0  0
    4.2114    5.8385    1.7297 O   0  0  0  0  0
    6.1600    4.7796    1.9272 O   0  0  0  0  0
    6.7591    4.6698   -0.5649 N   0  0  0  0  0
    7.4516    4.8759   -1.7341 C   0  0  0  0  0
    6.9996    5.5340   -2.6673 O   0  0  0  0  0
    8.8691    4.2627   -1.7306 C   0  0  0  0  0
    9.2834    3.9689   -3.1752 C   0  0  0  0  0
   10.5950    3.2595   -3.4181 C   0  0  0  0  0
   11.1295    3.0400   -4.6763 C   0  0  0  0  0
   12.3441    2.4415   -4.5614 N   0  0  0  0  0
   12.6393    2.2316   -3.2399 C   0  0  0  0  0
   13.7889    1.6744   -2.6629 C   0  0  0  0  0
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   11.6016    2.4816   -1.0956 C   0  0  0  0  0
   11.5427    2.6767   -2.4934 C   0  0  0  0  0
   10.3569    3.4781   -6.3208 Br  0  0  0  0  0
    9.7682    5.2049   -1.0507 N   0  0  0  0  0
    9.9003    5.2198    0.3191 C   0  0  0  0  0
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    8.5526    9.3634    1.3375 C   0  0  0  0  0
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   11.7050    5.5299    1.8823 N   0  0  0  0  0
   12.8247    6.0838    2.4411 C   0  0  0  0  0
   13.1748    7.2310    2.1776 O   0  0  0  0  0
   13.5267    5.2538    3.3058 N   0  0  0  0  0
   13.4559    3.7911    3.2684 C   0  0  0  0  0
   13.0521    3.1483    4.5920 C   0  0  0  0  0
   13.9338    3.5168    5.7863 C   0  0  0  0  0
   13.6855    4.9404    6.2758 C   0  0  0  0  0
   14.4180    6.0424    5.5114 C   0  0  0  0  0
   14.6706    5.8122    4.0231 C   0  0  0  0  0
    1.0381    7.4918   -1.9366 H   0  0  0  0  0
    0.9437    6.6640   -0.3738 H   0  0  0  0  0
    0.5299    5.7949   -1.8648 H   0  0  0  0  0
    3.2915    6.8849   -1.1298 H   0  0  0  0  0
    2.9147    6.0534   -2.6408 H   0  0  0  0  0
    2.2849    4.0018   -1.4061 H   0  0  0  0  0
    2.5811    4.7826    0.1307 H   0  0  0  0  0
    4.6261    4.1509   -2.0523 H   0  0  0  0  0
    4.4288    3.2908   -0.5396 H   0  0  0  0  0
    5.3937    6.2136   -0.7558 H   0  0  0  0  0
    5.8734    4.9384    2.8551 H   0  0  0  0  0
    7.2789    4.3560    0.2609 H   0  0  0  0  0
    8.8154    3.3267   -1.1651 H   0  0  0  0  0
    9.3177    4.9193   -3.7283 H   0  0  0  0  0
    8.4933    3.3674   -3.6467 H   0  0  0  0  0
   12.9376    2.1868   -5.3384 H   0  0  0  0  0
   14.6286    1.3535   -3.2718 H   0  0  0  0  0
   14.7090    1.1256   -0.7979 H   0  0  0  0  0
   12.7727    1.8024    0.5777 H   0  0  0  0  0
   10.7741    2.7436   -0.4472 H   0  0  0  0  0
   10.3747    5.7807   -1.6216 H   0  0  0  0  0
   11.5797    6.5965    0.1102 H   0  0  0  0  0
   10.8367    8.0949    2.0246 H   0  0  0  0  0
    9.4809    7.0318    2.3215 H   0  0  0  0  0
    8.4964    7.6151    0.1129 H   0  0  0  0  0
    9.2714   10.0332    1.8242 H   0  0  0  0  0
    7.9086    8.9366    2.1139 H   0  0  0  0  0
    7.9236    9.9672    0.6758 H   0  0  0  0  0
   10.9126    9.4809   -0.1854 H   0  0  0  0  0
    9.4590    9.5264   -1.1975 H   0  0  0  0  0
   10.5063    8.1125   -1.2352 H   0  0  0  0  0
   11.2089    4.8526    2.4458 H   0  0  0  0  0
   14.4434    3.4235    2.9618 H   0  0  0  0  0
   12.7675    3.4538    2.4928 H   0  0  0  0  0
   12.0074    3.3951    4.8165 H   0  0  0  0  0
   13.0919    2.0594    4.4608 H   0  0  0  0  0
   13.6811    2.8314    6.6056 H   0  0  0  0  0
   14.9948    3.3530    5.5627 H   0  0  0  0  0
   12.6082    5.1484    6.2626 H   0  0  0  0  0
   13.9845    5.0081    7.3303 H   0  0  0  0  0
   13.8568    6.9757    5.6456 H   0  0  0  0  0
   15.3918    6.2119    5.9897 H   0  0  0  0  0
   14.9708    6.7701    3.5826 H   0  0  0  0  0
   15.5293    5.1449    3.8836 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL77033

>  <PubChem CID>
44314646

>  <Formula>
C30H44BrN5O5

>  <Molecular Weight>
634.616000

>  <IUPAC Name>
2-[[(2R)-2-[[2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(2-bromo-1H-indol-3-yl)propanoyl]amino]hexanoic acid

>  <XlogP>
5.7

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCC(C(=O)O)NC(=O)C(CC1=C(NC2=CC=CC=C21)Br)NC(=O)C(CC(C)C)NC(=O)N3CCCCCC3

>  <Isomeric SMILES>
CCCCC(C(=O)O)NC(=O)[C@@H](CC1=C(NC2=CC=CC=C21)Br)NC(=O)C(CC(C)C)NC(=O)N3CCCCCC3

>  <InChI Std. ID>
InChI=1S/C30H44BrN5O5/c1-4-5-13-23(29(39)40)33-28(38)25(18-21-20-12-8-9-14-22(20)32-26(21)31)34-27(37)24(17-19(2)3)35-30(41)36-15-10-6-7-11-16-36/h8-9,12,14,19,23-25,32H,4-7,10-11,13,15-18H2,1-3H3,(H,33,38)(H,34,37)(H,35,41)(H,39,40)/t23?,24?,25-/m1/s1

>  <InChI Key>
CZISURJVGQTBNK-DDJHWDJXSA-N

