
 doxorubicin

 68 72  0  0  0  0  0  0  0  0999 V2000
    0.3533   -0.3076   -3.1634 C   0  0  0  0  0
    1.8575   -0.3026   -3.4453 C   0  0  0  0  0
    2.2419   -0.8109   -4.8456 C   0  0  0  0  0
    1.9387    0.2479   -5.9233 C   0  0  0  0  0
    2.5615    1.5834   -5.5342 C   0  0  0  0  0
    2.0802    1.9907   -4.1389 C   0  0  0  0  0
    2.4317    0.9897   -3.1906 O   0  0  0  0  0
    2.6716    3.2598   -3.8460 O   0  0  0  0  0
    2.4774    3.7267   -2.5011 C   0  0  0  0  0
    1.0458    4.2506   -2.2862 C   0  0  0  0  0
    0.7843    5.6575   -2.8642 C   0  0  0  0  0
    1.9564    6.2684   -3.6472 C   0  0  0  0  0
    3.2560    6.0825   -2.9036 C   0  0  0  0  0
    4.2238    7.0894   -2.8454 C   0  0  0  0  0
    5.4157    6.8914   -2.1346 C   0  0  0  0  0
    5.6334    5.6907   -1.4626 C   0  0  0  0  0
    4.6690    4.6649   -1.5417 C   0  0  0  0  0
    3.4932    4.8376   -2.2861 C   0  0  0  0  0
    4.8385    3.4661   -0.8975 O   0  0  0  0  0
    6.8755    5.5042   -0.6769 C   0  0  0  0  0
    6.9311    4.5350    0.0754 O   0  0  0  0  0
    7.9917    6.4791   -0.8078 C   0  0  0  0  0
    7.7602    7.6692   -1.5032 C   0  0  0  0  0
    6.4475    7.9427   -2.1101 C   0  0  0  0  0
    6.2142    9.0341   -2.6231 O   0  0  0  0  0
    8.7777    8.6207   -1.6568 C   0  0  0  0  0
   10.0392    8.3833   -1.1227 C   0  0  0  0  0
   10.2826    7.1995   -0.4277 C   0  0  0  0  0
    9.2649    6.2496   -0.2515 C   0  0  0  0  0
    9.5021    5.0559    0.3766 O   0  0  0  0  0
   10.4038    5.0982    1.4778 C   0  0  0  0  0
    3.9587    8.2545   -3.5189 O   0  0  0  0  0
   -0.4922    5.6996   -3.7293 C   0  0  0  0  0
   -1.4867    6.3449   -3.3733 O   0  0  0  0  0
   -0.5087    4.9546   -5.0595 C   0  0  0  0  0
   -1.7737    5.0584   -5.7021 O   0  0  0  0  0
    0.5305    6.5106   -1.7211 O   0  0  0  0  0
    2.4007   -0.2308   -7.2398 N   0  0  0  0  0
    1.5710   -2.0266   -5.1758 O   0  0  0  0  0
    0.1529    0.1198   -2.1750 H   0  0  0  0  0
   -0.0505   -1.3246   -3.1883 H   0  0  0  0  0
   -0.2072    0.2925   -3.8861 H   0  0  0  0  0
    2.3052   -0.9843   -2.7115 H   0  0  0  0  0
    3.3200   -1.0197   -4.8489 H   0  0  0  0  0
    0.8516    0.3656   -6.0115 H   0  0  0  0  0
    3.6571    1.5006   -5.5293 H   0  0  0  0  0
    2.3134    2.3638   -6.2634 H   0  0  0  0  0
    0.9958    2.1224   -4.1563 H   0  0  0  0  0
    2.6604    2.9105   -1.7946 H   0  0  0  0  0
    0.3210    3.5327   -2.6822 H   0  0  0  0  0
    0.8662    4.2726   -1.2022 H   0  0  0  0  0
    1.7497    7.3337   -3.8059 H   0  0  0  0  0
    2.0772    5.8134   -4.6361 H   0  0  0  0  0
    5.6500    3.5210   -0.3411 H   0  0  0  0  0
    8.5949    9.5436   -2.2051 H   0  0  0  0  0
   10.8350    9.1109   -1.2597 H   0  0  0  0  0
   11.2865    7.0260   -0.0522 H   0  0  0  0  0
   10.2697    4.1785    2.0550 H   0  0  0  0  0
   10.1946    5.9447    2.1414 H   0  0  0  0  0
   11.4408    5.1219    1.1286 H   0  0  0  0  0
    4.6961    8.8862   -3.3556 H   0  0  0  0  0
   -0.3071    3.8962   -4.8973 H   0  0  0  0  0
    0.2371    5.3794   -5.7340 H   0  0  0  0  0
   -2.3664    5.5311   -5.0812 H   0  0  0  0  0
   -0.1891    7.1258   -1.9701 H   0  0  0  0  0
    3.4207   -0.2947   -7.2440 H   0  0  0  0  0
    2.1705    0.4632   -7.9530 H   0  0  0  0  0
    1.6681   -2.1079   -6.1474 H   0  0  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  2 43  1  0  0  0
  3  4  1  0  0  0
  3 39  1  0  0  0
  3 44  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  4 45  1  0  0  0
  5  6  1  0  0  0
  5 46  1  0  0  0
  5 47  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  6 48  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 18  1  0  0  0
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 38 67  1  0  0  0
 39 68  1  0  0  0
M  END

>  <Chemical Name>
doxorubicin

>  <PubChem CID>
31703

>  <Formula>
C27H29NO11

>  <Molecular Weight>
543.525000

>  <IUPAC Name>
(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione

>  <XlogP>
1.300

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)CO)O)N)O

>  <Isomeric SMILES>
C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)CO)O)N)O

>  <InChI Std. ID>
InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22+,27-/m0/s1

>  <InChI Key>
AOJJSUZBOXZQNB-TZSSRYMLSA-N

