
 CHEMBL215440

 80 82  0  0  0  0  0  0  0  0999 V2000
    3.0507    1.3888   -4.4400 C   0  0  0  0  0
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   10.6421    1.6193    0.6047 O   0  0  0  0  0
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    7.2187    1.1789   -0.1841 H   0  0  0  0  0
    9.2450    0.2888   -1.1042 H   0  0  0  0  0
    8.3228   -0.9536   -1.9369 H   0  0  0  0  0
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    8.9240    0.1309    1.6541 H   0  0  0  0  0
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   14.6645   -0.4903    0.3160 H   0  0  0  0  0
   13.2547    1.5307    0.1332 H   0  0  0  0  0
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   10.0837    4.5670    2.0798 H   0  0  0  0  0
    8.9335    3.3111    1.5569 H   0  0  0  0  0
    9.8846    3.5370   -0.6764 H   0  0  0  0  0
    8.8339    6.0618    0.4660 H   0  0  0  0  0
    7.1626    5.0161    1.5998 H   0  0  0  0  0
    4.8733    4.6790   -0.1172 H   0  0  0  0  0
    5.5689    2.8229   -1.3321 H   0  0  0  0  0
    5.0565    4.2934    2.9292 H   0  0  0  0  0
    4.3620    6.7940    1.2954 H   0  0  0  0  0
    5.7767    6.5829    2.3427 H   0  0  0  0  0
    4.1638    6.6309    3.0488 H   0  0  0  0  0
    2.6312    4.8236    1.1231 H   0  0  0  0  0
    2.6098    4.7606    2.8936 H   0  0  0  0  0
    2.9727    3.3055    1.9691 H   0  0  0  0  0
    9.2305    5.2057   -2.4707 H   0  0  0  0  0
   10.1997    6.3940   -1.6307 H   0  0  0  0  0
    6.9772    5.7435   -3.2665 H   0  0  0  0  0
    5.3640    7.5025   -3.8723 H   0  0  0  0  0
    5.6743    9.8210   -3.0442 H   0  0  0  0  0
    7.6116   10.3692   -1.5958 H   0  0  0  0  0
    9.2297    8.6138   -0.9596 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL215440

>  <PubChem CID>
11994925

>  <Formula>
C30H42N4O4

>  <Molecular Weight>
522.690000

>  <IUPAC Name>
(7S,10R,13R)-13-benzyl-10-propan-2-yl-7-propyl-17-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-6,9,12-trione

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCC1C(=O)NCCCC2=CC=CC=C2OCCNC(C(=O)NC(C(=O)N1)C(C)C)CC3=CC=CC=C3

>  <Isomeric SMILES>
CCC[C@H]1C(=O)NCCCC2=CC=CC=C2OCCN[C@@H](C(=O)N[C@@H](C(=O)N1)C(C)C)CC3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C30H42N4O4/c1-4-11-24-28(35)32-17-10-15-23-14-8-9-16-26(23)38-19-18-31-25(20-22-12-6-5-7-13-22)29(36)34-27(21(2)3)30(37)33-24/h5-9,12-14,16,21,24-25,27,31H,4,10-11,15,17-20H2,1-3H3,(H,32,35)(H,33,37)(H,34,36)/t24-,25+,27+/m0/s1

>  <InChI Key>
CQYJNYALIHVMOZ-ZWEKWIFMSA-N

