
 CHEMBL473840

 75 76  0  0  0  0  0  0  0  0999 V2000
    3.6567   -1.1050   -4.6821 C   0  0  0  0  0
    5.1553   -0.8686   -4.8231 C   0  0  0  0  0
    5.6907    0.4129   -4.1491 C   0  0  0  0  0
    5.0626    1.6663   -4.7784 C   0  0  0  0  0
    5.4973    0.4024   -2.6199 C   0  0  0  0  0
    6.3498   -0.6830   -1.9311 C   0  0  0  0  0
    7.5545   -0.8079   -2.1548 O   0  0  0  0  0
    5.7220   -1.3497   -0.8946 N   0  0  0  0  0
    6.5427   -1.8877    0.1949 C   0  0  0  0  0
    6.5653   -0.7174    1.2051 C   0  0  0  0  0
    5.5295   -0.2341    1.6587 O   0  0  0  0  0
    7.8180   -0.2027    1.4631 N   0  0  0  0  0
    8.0215    1.1140    2.0982 C   0  0  0  0  0
    7.7936    2.1234    0.9455 C   0  0  0  0  0
    8.6248    2.2145    0.0352 O   0  0  0  0  0
    6.5666    2.7291    0.8502 N   0  0  0  0  0
    6.1541    3.4172   -0.3748 C   0  0  0  0  0
    5.2986    2.3794   -1.1193 C   0  0  0  0  0
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    6.0225    1.6324   -2.0247 N   0  0  0  0  0
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    7.6844    2.6530    4.1705 C   0  0  0  0  0
    9.1649    2.8338    4.4851 C   0  0  0  0  0
    7.2499    3.7567    3.3850 O   0  0  0  0  0
    5.9490   -3.1680    0.8099 C   0  0  0  0  0
    5.8809   -4.2908   -0.2323 C   0  0  0  0  0
    6.7924   -3.6468    1.9982 C   0  0  0  0  0
    3.3659   -1.9926   -5.2536 H   0  0  0  0  0
    3.0741   -0.2628   -5.0667 H   0  0  0  0  0
    3.3726   -1.2777   -3.6402 H   0  0  0  0  0
    5.3975   -0.8282   -5.8925 H   0  0  0  0  0
    5.6857   -1.7417   -4.4251 H   0  0  0  0  0
    6.7666    0.4566   -4.3678 H   0  0  0  0  0
    4.0141    1.7844   -4.4867 H   0  0  0  0  0
    5.1138    1.6229   -5.8710 H   0  0  0  0  0
    5.5962    2.5710   -4.4663 H   0  0  0  0  0
    4.4423    0.2837   -2.3569 H   0  0  0  0  0
    4.8251   -0.9697   -0.5983 H   0  0  0  0  0
    7.5576   -2.0903   -0.1656 H   0  0  0  0  0
    8.5296   -0.4353    0.7739 H   0  0  0  0  0
    9.1018    1.1438    2.2907 H   0  0  0  0  0
    5.8305    2.4166    1.4765 H   0  0  0  0  0
    7.0494    3.6472   -0.9603 H   0  0  0  0  0
    7.0381    1.7149   -1.9892 H   0  0  0  0  0
    5.9866    5.3452    0.5710 H   0  0  0  0  0
    4.4673    4.4646    0.4701 H   0  0  0  0  0
    6.6339    4.9355   -2.6173 H   0  0  0  0  0
    5.9428    6.3317   -4.4934 H   0  0  0  0  0
    3.9599    7.8079   -4.3077 H   0  0  0  0  0
    2.6629    7.8705   -2.1942 H   0  0  0  0  0
    3.3183    6.4516   -0.2894 H   0  0  0  0  0
    6.2270    1.3731    3.2913 H   0  0  0  0  0
    8.6473   -0.0346    4.5332 H   0  0  0  0  0
    7.1279   -0.7775    4.0234 H   0  0  0  0  0
    7.1382    0.3276    5.3914 H   0  0  0  0  0
    7.1226    2.7056    5.1117 H   0  0  0  0  0
    9.7677    2.8842    3.5734 H   0  0  0  0  0
    9.5477    2.0342    5.1245 H   0  0  0  0  0
    9.3232    3.7854    5.0053 H   0  0  0  0  0
    7.4207    4.5717    3.8898 H   0  0  0  0  0
    4.9311   -2.9721    1.1693 H   0  0  0  0  0
    6.8732   -4.5096   -0.6437 H   0  0  0  0  0
    5.2209   -4.0237   -1.0632 H   0  0  0  0  0
    5.4931   -5.2131    0.2134 H   0  0  0  0  0
    7.8358   -3.8090    1.7050 H   0  0  0  0  0
    6.4053   -4.5905    2.3978 H   0  0  0  0  0
    6.7795   -2.9186    2.8145 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
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  2  3  1  0  0  0
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  9 33  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL473840

>  <PubChem CID>
44571997

>  <Formula>
C26H40N4O5

>  <Molecular Weight>
488.629000

>  <IUPAC Name>
(3S,6S,9S,12S)-3-benzyl-12-[(2S)-butan-2-yl]-6-[(2S,3R)-3-hydroxybutan-2-yl]-9-propan-2-yl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC2=CC=CC=C2)C(C)C(C)O)C(C)C

>  <Isomeric SMILES>
CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC2=CC=CC=C2)[C@H](C)[C@@H](C)O)C(C)C

>  <InChI Std. ID>
InChI=1S/C26H40N4O5/c1-7-15(4)21-25(34)28-20(14(2)3)24(33)30-22(16(5)17(6)31)26(35)27-19(23(32)29-21)13-18-11-9-8-10-12-18/h8-12,14-17,19-22,31H,7,13H2,1-6H3,(H,27,35)(H,28,34)(H,29,32)(H,30,33)/t15-,16+,17+,19-,20-,21-,22-/m0/s1

>  <InChI Key>
DIDDMMTUXXHTQR-FELOTHHLSA-N

