
 MLS002222327

 62 64  0  0  0  0  0  0  0  0999 V2000
    2.3143    1.7371   -3.3196 C   0  0  0  0  0
    2.3706    0.7031   -2.2605 N   0  0  0  0  0
    0.9857    0.3560   -1.8962 C   0  0  0  0  0
    3.2376    1.1587   -1.1192 C   0  0  0  0  0
    3.4415    0.1564    0.0903 C   0  0  0  0  0
    2.1884   -0.0649    0.9750 C   0  0  0  0  0
    2.4765   -0.9622    2.2021 C   0  0  0  0  0
    1.1604   -1.1520    2.9976 C   0  0  0  0  0
    1.1383   -2.2585    4.0463 C   0  0  0  0  0
    0.0414   -2.4218    4.9818 C   0  0  0  0  0
    0.1448   -3.4697    5.9284 C   0  0  0  0  0
    1.2296   -4.3295    5.9615 C   0  0  0  0  0
    2.2594   -4.2115    5.0411 C   0  0  0  0  0
    2.2213   -3.1939    4.0665 C   0  0  0  0  0
    3.2948   -3.1144    3.0318 C   0  0  0  0  0
    4.3462   -3.7197    3.1885 O   0  0  0  0  0
    3.0485   -2.3075    1.7700 C   0  0  0  0  0
    4.2742   -2.0559    0.8978 C   0  0  0  0  0
    5.3709   -2.4874    1.2226 O   0  0  0  0  0
    4.1103   -1.1869   -0.3526 C   0  0  0  0  0
    5.4292   -0.8205   -1.0587 C   0  0  0  0  0
    6.5019   -1.2686   -0.6776 O   0  0  0  0  0
    5.3879    0.1856   -2.1882 C   0  0  0  0  0
    4.6357    1.3851   -1.6570 C   0  0  0  0  0
    5.1339    2.5020   -1.6404 O   0  0  0  0  0
    6.7665    0.5461   -2.7138 C   0  0  0  0  0
    7.5928    1.0488   -1.9632 O   0  0  0  0  0
    7.0910    0.3197   -4.0078 N   0  0  0  0  0
    3.2599   -1.8461   -1.2566 O   0  0  0  0  0
    3.2833   -5.0937    5.0780 O   0  0  0  0  0
   -1.1501   -1.5708    5.0298 N   0  0  0  0  0
   -1.1665   -0.1836    4.5942 C   0  0  0  0  0
   -2.4094   -2.0700    5.5787 C   0  0  0  0  0
    0.0612    3.1620    2.3397 Cl  0  0  0  0  0
    1.8566    2.6765   -2.9373 H   0  0  0  0  0
    1.7259    1.3749   -4.1909 H   0  0  0  0  0
    3.3204    1.9616   -3.7287 H   0  0  0  0  0
    0.3102    0.3563   -2.7802 H   0  0  0  0  0
    0.5678    1.0646   -1.1478 H   0  0  0  0  0
    0.9377   -0.6987   -1.5721 H   0  0  0  0  0
    2.8375    2.1173   -0.7149 H   0  0  0  0  0
    4.1610    0.6604    0.7806 H   0  0  0  0  0
    1.3906   -0.5719    0.4243 H   0  0  0  0  0
    1.8080    0.9204    1.3186 H   0  0  0  0  0
    3.2359   -0.4719    2.8569 H   0  0  0  0  0
    1.0404   -0.1621    3.4704 H   0  0  0  0  0
    0.3211   -1.3801    2.3046 H   0  0  0  0  0
   -0.6075   -3.6234    6.6848 H   0  0  0  0  0
    1.2604   -5.1116    6.7106 H   0  0  0  0  0
    2.2789   -2.8367    1.1648 H   0  0  0  0  0
    4.7873   -0.2529   -3.0144 H   0  0  0  0  0
    6.4094   -0.1013   -4.6564 H   0  0  0  0  0
    8.0270    0.5673   -4.3614 H   0  0  0  0  0
    3.7184   -2.6806   -1.5417 H   0  0  0  0  0
    3.3248   -5.8062    5.7314 H   0  0  0  0  0
   -0.3788    0.3921    5.1246 H   0  0  0  0  0
   -2.1346    0.3039    4.8429 H   0  0  0  0  0
   -1.1045   -0.1038    3.4950 H   0  0  0  0  0
   -2.4184   -3.1542    5.7916 H   0  0  0  0  0
   -3.2133   -1.9292    4.8239 H   0  0  0  0  0
   -2.6773   -1.5050    6.4959 H   0  0  0  0  0
   -0.4957    1.9463    2.0191 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  4 24  1  0  0  0
  4  5  1  0  0  0
  4 41  1  0  0  0
  5  6  1  0  0  0
  5 20  1  0  0  0
  5 42  1  0  0  0
  6  7  1  0  0  0
  6 43  1  0  0  0
  6 44  1  0  0  0
  7  8  1  0  0  0
  7 17  1  0  0  0
  7 45  1  0  0  0
  8  9  1  0  0  0
  8 46  1  0  0  0
  8 47  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 31  1  0  0  0
 11 12  2  0  0  0
 11 48  1  0  0  0
 12 13  1  0  0  0
 12 49  1  0  0  0
 13 14  2  0  0  0
 13 30  1  0  0  0
 14 15  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17 50  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 29  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 23 51  1  0  0  0
 24 25  2  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 52  1  0  0  0
 28 53  1  0  0  0
 29 54  1  0  0  0
 30 55  1  0  0  0
 31 33  1  0  0  0
 31 32  1  0  0  0
 32 56  1  0  0  0
 32 57  1  0  0  0
 32 58  1  0  0  0
 33 59  1  0  0  0
 33 60  1  0  0  0
 33 61  1  0  0  0
 34 62  1  0  0  0
M  END

>  <Chemical Name>
MLS002222327

>  <PubChem CID>
44246707

>  <Formula>
C23H28ClN3O7

>  <Molecular Weight>
493.941000

>  <IUPAC Name>
(4R,12aR)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CN(C)C1C2CC3CC4=C(C=CC(=C4C(=O)C3C(=O)C2(C(=O)C(C1=O)C(=O)N)O)O)N(C)C.Cl

>  <Isomeric SMILES>
CN(C)[C@@H]1C2CC3CC4=C(C=CC(=C4C(=O)C3C(=O)[C@]2(C(=O)C(C1=O)C(=O)N)O)O)N(C)C.Cl

>  <InChI Std. ID>
InChI=1S/C23H27N3O7.ClH/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28;/h5-6,9,11,14,16-17,27,33H,7-8H2,1-4H3,(H2,24,32);1H/t9?,11?,14?,16?,17-,23-;/m1./s1

>  <InChI Key>
BMVXJFPUXYXFRZ-BLZUSIKDSA-N

