
 Manning compound

154158  0  0  0  0  0  0  0  0999 V2000
    3.4591   12.1491   -4.3338 C   0  0  0  0  0
    3.9200   11.2265   -3.3532 O   0  0  0  0  0
    5.2049   10.7831   -3.5009 C   0  0  0  0  0
    5.5041    9.6013   -2.8220 C   0  0  0  0  0
    6.7881    9.0547   -2.8771 C   0  0  0  0  0
    7.8050    9.7064   -3.5865 C   0  0  0  0  0
    7.4981   10.8899   -4.2680 C   0  0  0  0  0
    6.2073   11.4269   -4.2242 C   0  0  0  0  0
    9.2106    9.1426   -3.6326 C   0  0  0  0  0
    9.8596    9.0243   -2.2321 C   0  0  0  0  0
   10.1073    7.5413   -1.9403 C   0  0  0  0  0
   10.7560    6.8056   -2.6811 O   0  0  0  0  0
    9.5837    7.0351   -0.7698 N   0  0  0  0  0
   10.2812    7.3292    0.4992 C   0  0  0  0  0
   10.1831    8.8005    0.9605 C   0  0  0  0  0
   11.1857    9.5122    1.0293 O   0  0  0  0  0
    8.9908    9.3630    1.2981 N   0  0  0  0  0
    7.6356    8.8438    1.2309 C   0  0  0  0  0
    6.5094    9.9130    1.3828 C   0  0  0  0  0
    5.4093    9.5846    1.8548 O   0  0  0  0  0
    6.5486   11.1770    0.8981 N   0  0  0  0  0
    7.5753   12.0375    0.2521 C   0  0  0  0  0
    8.4700   12.5980    1.3964 C   0  0  0  0  0
    8.9455   11.8158    2.2247 O   0  0  0  0  0
    8.6466   13.9504    1.5485 N   0  0  0  0  0
    9.4635   14.5004    2.6489 C   0  0  0  0  0
   10.9716   14.2423    2.4849 C   0  0  0  0  0
   11.7547   15.1846    1.1012 S   0  0  0  0  0
   11.3753   14.0770   -0.5916 S   0  0  0  0  0
   12.7773   12.8472   -0.8176 C   0  0  0  0  0
   13.0820   12.1128    0.5015 C   0  0  0  0  0
   14.3248   11.2245    0.4332 C   0  0  0  0  0
   15.5485   12.0204   -0.0128 C   0  0  0  0  0
   15.3026   12.7890   -1.3073 C   0  0  0  0  0
   14.0396   13.6541   -1.2290 C   0  0  0  0  0
   12.4251   11.8550   -1.9757 C   0  0  0  0  0
   11.0794   11.1415   -1.9452 C   0  0  0  0  0
   10.0067   11.7397   -1.9005 O   0  0  0  0  0
   11.1122    9.7779   -2.1351 N   0  0  0  0  0
    8.9551   13.9650    4.0240 C   0  0  0  0  0
    9.7293   13.5171    4.8733 O   0  0  0  0  0
    7.5949   14.0165    4.2584 N   0  0  0  0  0
    6.5942   14.8131    3.5741 C   0  0  0  0  0
    5.3514   13.9369    3.5769 C   0  0  0  0  0
    5.7359   12.7000    4.3940 C   0  0  0  0  0
    6.9486   13.1101    5.2139 C   0  0  0  0  0
    6.6912   13.8170    6.5703 C   0  0  0  0  0
    7.0694   14.9702    6.8028 O   0  0  0  0  0
    6.1455   13.1419    7.6372 N   0  0  0  0  0
    4.7361   12.6949    7.7327 C   0  0  0  0  0
    3.7734   13.7583    7.1740 C   0  0  0  0  0
    2.3456   13.6413    7.7106 C   0  0  0  0  0
    1.4554   14.7133    7.0810 C   0  0  0  0  0
    0.0868   14.5699    7.5563 N   0  0  0  0  0
   -0.2848   15.1519    8.6297 C   0  0  0  0  0
    0.4013   15.9317    9.4928 N   0  0  0  0  0
   -1.5551   15.0006    9.0612 N   0  0  0  0  0
    4.4881   11.2615    7.1991 C   0  0  0  0  0
    3.5988   10.9888    6.3904 O   0  0  0  0  0
    5.2243   10.2145    7.6840 N   0  0  0  0  0
    5.9084   10.1676    8.9645 C   0  0  0  0  0
    4.8899    9.8290   10.0525 C   0  0  0  0  0
    4.1860   10.6742   10.5969 O   0  0  0  0  0
    4.7088    8.4999   10.3068 N   0  0  0  0  0
    6.8205   13.0674   -0.5868 C   0  0  0  0  0
    7.6756   14.0894   -1.2808 C   0  0  0  0  0
    7.8210   15.2185   -0.8171 O   0  0  0  0  0
    8.3032   13.7125   -2.4192 N   0  0  0  0  0
    7.4129    7.7781    2.3266 C   0  0  0  0  0
    6.4733    6.6715    1.8490 C   0  0  0  0  0
    6.0877    5.7698    2.9937 C   0  0  0  0  0
    6.5899    4.6678    3.1779 O   0  0  0  0  0
    5.1529    6.2845    3.8403 N   0  0  0  0  0
   11.7571    6.8530    0.4505 C   0  0  0  0  0
   12.3782    6.6519    1.8150 C   0  0  0  0  0
   12.1089    5.4963    2.5599 C   0  0  0  0  0
   12.6747    5.3233    3.8250 C   0  0  0  0  0
   13.5105    6.3025    4.3591 C   0  0  0  0  0
   13.7841    7.4552    3.6280 C   0  0  0  0  0
   13.2239    7.6264    2.3622 C   0  0  0  0  0
    3.5671   11.7368   -5.3429 H   0  0  0  0  0
    2.3934   12.3210   -4.1546 H   0  0  0  0  0
    3.9684   13.1138   -4.2441 H   0  0  0  0  0
    4.7249    9.0971   -2.2549 H   0  0  0  0  0
    6.9809    8.1180   -2.3600 H   0  0  0  0  0
    8.2667   11.4175   -4.8296 H   0  0  0  0  0
    6.0266   12.3619   -4.7443 H   0  0  0  0  0
    9.1439    8.1702   -4.1377 H   0  0  0  0  0
    9.8316    9.7705   -4.2843 H   0  0  0  0  0
    9.1814    9.4233   -1.4726 H   0  0  0  0  0
    9.5550    6.0262   -0.8761 H   0  0  0  0  0
    9.7626    6.7179    1.2426 H   0  0  0  0  0
    9.1138   10.2722    1.7505 H   0  0  0  0  0
    7.5144    8.3996    0.2380 H   0  0  0  0  0
    5.6944   11.6556    1.1609 H   0  0  0  0  0
    8.1967   11.3958   -0.3720 H   0  0  0  0  0
    8.4940   14.5891    0.7713 H   0  0  0  0  0
    9.2828   15.5829    2.6595 H   0  0  0  0  0
   11.4958   14.5805    3.3858 H   0  0  0  0  0
   11.1931   13.1770    2.3800 H   0  0  0  0  0
   13.2779   12.8313    1.3049 H   0  0  0  0  0
   12.2184   11.5302    0.8182 H   0  0  0  0  0
   14.1585   10.3768   -0.2397 H   0  0  0  0  0
   14.5178   10.7983    1.4247 H   0  0  0  0  0
   16.4026   11.3456   -0.1388 H   0  0  0  0  0
   15.8217   12.7311    0.7775 H   0  0  0  0  0
   16.1668   13.4294   -1.5191 H   0  0  0  0  0
   15.2292   12.0866   -2.1452 H   0  0  0  0  0
   13.8866   14.1418   -2.2006 H   0  0  0  0  0
   14.2363   14.4559   -0.5059 H   0  0  0  0  0
   12.4344   12.3983   -2.9318 H   0  0  0  0  0
   13.2072   11.0959   -2.0801 H   0  0  0  0  0
   11.9893    9.2884   -2.2717 H   0  0  0  0  0
    6.8758   15.1519    2.5790 H   0  0  0  0  0
    6.4236   15.7104    4.1802 H   0  0  0  0  0
    4.5065   14.4713    4.0215 H   0  0  0  0  0
    5.0609   13.6501    2.5608 H   0  0  0  0  0
    4.8925   12.3172    4.9477 H   0  0  0  0  0
    6.0362   11.9050    3.6997 H   0  0  0  0  0
    7.5957   12.2492    5.4191 H   0  0  0  0  0
    6.3495   13.7270    8.4407 H   0  0  0  0  0
    4.5485   12.6367    8.8124 H   0  0  0  0  0
    4.1491   14.7575    7.4317 H   0  0  0  0  0
    3.7395   13.7144    6.0835 H   0  0  0  0  0
    1.9297   12.6514    7.4934 H   0  0  0  0  0
    2.3513   13.7497    8.8014 H   0  0  0  0  0
    1.8571   15.7181    7.2559 H   0  0  0  0  0
    1.4460   14.5854    5.9916 H   0  0  0  0  0
   -0.1665   16.6841    9.8651 H   0  0  0  0  0
    1.2844   16.2796    9.1454 H   0  0  0  0  0
   -2.0165   14.2909    8.4991 H   0  0  0  0  0
   -1.5954   14.7534   10.0424 H   0  0  0  0  0
    4.8948    9.3337    7.3087 H   0  0  0  0  0
    6.3917   11.1138    9.2105 H   0  0  0  0  0
    6.6713    9.3855    8.9083 H   0  0  0  0  0
    5.1730    7.7627    9.7954 H   0  0  0  0  0
    3.9820    8.2460   10.9651 H   0  0  0  0  0
    6.2102   12.5613   -1.3427 H   0  0  0  0  0
    6.1083   13.6217    0.0400 H   0  0  0  0  0
    8.6702   12.7584   -2.4526 H   0  0  0  0  0
    8.9738   14.3921   -2.7590 H   0  0  0  0  0
    7.0223    8.2488    3.2391 H   0  0  0  0  0
    8.3526    7.3178    2.6485 H   0  0  0  0  0
    5.5568    7.0760    1.4057 H   0  0  0  0  0
    6.9574    6.0650    1.0750 H   0  0  0  0  0
    4.6773    7.1606    3.6556 H   0  0  0  0  0
    4.8271    5.7033    4.6004 H   0  0  0  0  0
   12.3710    7.5471   -0.1387 H   0  0  0  0  0
   11.8191    5.8936   -0.0816 H   0  0  0  0  0
   11.4603    4.7190    2.1626 H   0  0  0  0  0
   12.4621    4.4234    4.3962 H   0  0  0  0  0
   13.9467    6.1695    5.3453 H   0  0  0  0  0
   14.4282    8.2261    4.0432 H   0  0  0  0  0
   13.4412    8.5391    1.8114 H   0  0  0  0  0
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M  END

>  <Chemical Name>
Manning compound

>  <PubChem CID>
13127203

>  <Formula>
C52H74N14O12S2

>  <Molecular Weight>
1151.370000

>  <IUPAC Name>
N-[1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[13-(2-amino-2-oxoethyl)-16-(3-amino-3-oxopropyl)-19-benzyl-22-[(4-methoxyphenyl)methyl]-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosane-10-carbonyl]pyrrolidine-2-carboxamide

>  <XlogP>
-2.1

>  <Hydrogen Bond Donors>
12

>  <Hydrogen Bond Acceptors>
15

>  <Canonical SMILES>
COC1=CC=C(C=C1)CC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSC3(CCCCC3)CC(=O)N2)C(=O)N4CCCC4C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N)CC5=CC=CC=C5

>  <Isomeric SMILES>
COC1=CC=C(C=C1)CC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSC3(CCCCC3)CC(=O)N2)C(=O)N4CCCC4C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N)CC5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C52H74N14O12S2/c1-78-32-16-14-31(15-17-32)25-35-46(73)63-36(24-30-10-4-2-5-11-30)47(74)61-34(18-19-40(53)67)45(72)64-37(26-41(54)68)48(75)65-38(29-79-80-52(27-43(70)60-35)20-6-3-7-21-52)50(77)66-23-9-13-39(66)49(76)62-33(12-8-22-58-51(56)57)44(71)59-28-42(55)69/h2,4-5,10-11,14-17,33-39H,3,6-9,12-13,18-29H2,1H3,(H2,53,67)(H2,54,68)(H2,55,69)(H,59,71)(H,60,70)(H,61,74)(H,62,76)(H,63,73)(H,64,72)(H,65,75)(H4,56,57,58)

>  <InChI Key>
QVQOGNOOAMQKCE-UHFFFAOYSA-N

