NMPC 965-Digitoxin (441207)
 OpenBabel01112405033D

118125  0  0  1  0  0  0  0  0999 V2000
   -0.7257    0.9676    0.1466 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7248   -3.7998    3.6896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4980    2.4516    0.0707 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8884   -4.9629    1.8330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4552    1.4329   -0.5226 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9357   -7.6279    4.3449 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3262   -7.6543    1.5255 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3310   -8.1923   -0.2186 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1259  -11.4348    1.2642 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2506  -12.6365    2.2251 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443  -11.1185    3.6565 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2597   -8.9221   -0.2662 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9705   -9.3752    2.6348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7431    0.0872    1.2823 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7447   -0.2766    1.5558 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7978   -1.2653    2.6922 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7939   -1.1065    1.0118 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2698   -1.7374    2.9770 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2656   -0.6538    3.4203 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1803   -2.4406    2.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6376   -2.1902    2.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1770   -0.2920    1.1592 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7353    0.8980    1.8981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4280    0.8308    2.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1963    0.5494    2.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8782    0.3391    2.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9626   -2.1424    1.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6597   -1.4168    3.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6424   -1.8484   -0.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0673   -2.5831    4.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4273   -2.5454    1.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0609   -2.6685    2.8583 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3721    0.5005    0.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2574    2.0046    0.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5789    0.1423    0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3631   -5.0658    3.1561 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3038    1.3805   -0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5007   -5.8158    4.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2844   -6.4733    3.5799 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6960   -5.5231    1.3388 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4291   -6.7605    2.0685 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4483   -4.7204    1.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7121   -7.8445    1.4681 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8102   -9.4163    2.6158 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9334  -11.2776    1.6432 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7828   -9.8327   -0.8478 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9536  -11.3128    0.3244 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8765  -10.2403   -2.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7309  -10.5733    2.3963 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1357   -9.4454    1.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0913   -9.6871    0.7125 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7431  -11.1267    3.4974 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9108  -10.2862    2.0763 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9638  -12.4487    3.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0951   -0.7307    0.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4590   -0.7507    3.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9592   -0.2298    4.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1616   -3.1663    3.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1569   -2.9122    1.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0740   -3.1417    1.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1604   -2.0150    3.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7577    0.2581    0.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2643    1.5210    2.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8449    1.5306    1.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9742    0.6326    3.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4165    1.9097    2.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5820    1.4372    2.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8835    0.4222    1.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5477    1.1231    2.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0164   -0.4044    3.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0080   -1.2404    0.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3420   -2.6786    0.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5017   -0.7391    3.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5414   -1.8491    4.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3632   -2.6755   -0.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7997   -1.2063   -1.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6471   -2.3008   -0.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7316   -2.3352    5.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1063   -2.3331    4.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0591   -3.6503    4.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9790   -1.7790    0.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5649   -3.3898    0.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1507   -2.6815    2.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3898    0.4618   -0.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4351    2.3358   -0.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1242    2.4676    1.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0212   -0.8307    0.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2913   -5.6440    3.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1015   -6.5754    4.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2021   -5.1596    5.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4303   -5.7984    3.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8654   -5.7008    0.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4560   -7.1592    1.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3438   -4.1056    0.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5167   -5.2922    1.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5125   -4.1465    2.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1199   -8.0097    3.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3386   -7.0082    1.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6670   -9.0970    3.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1281   -9.1438    3.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0060  -11.6917    1.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7623   -9.6306   -1.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145  -12.2436   -0.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9389   -9.5008   -2.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1992  -11.2186   -2.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8087  -10.3623   -1.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6600  -12.4744    3.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5980  -10.2431    2.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5073   -8.4876    1.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9768   -9.3529    0.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9987  -10.5410    0.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4786  -10.6158    4.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2372  -10.9727    1.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3378  -13.1849    4.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9110  -12.2071    3.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9112  -12.9015    2.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8385   -8.2020   -0.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4771   -8.7935    3.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 84  1  0  0  0  0
  3 34  1  0  0  0  0
  3 37  1  0  0  0  0
  4 36  1  0  0  0  0
  4 40  1  0  0  0  0
  5 37  2  0  0  0  0
  6 97  1  0  0  0  0
  8 43  1  0  0  0  0
  8 46  1  0  0  0  0
 10107  1  0  0  0  0
 11 49  1  0  0  0  0
 11 52  1  0  0  0  0
 12117  1  0  0  0  0
 13118  1  0  0  0  0
 14 15  1  1  0  0  0
 14 24  1  0  0  0  0
 14  1  1  0  0  0  0
 15 16  1  1  0  0  0
 15 23  1  0  0  0  0
 15 55  1  0  0  0  0
 16 18  1  1  0  0  0
 16 20  1  0  0  0  0
 16 56  1  0  0  0  0
 17 14  1  1  0  0  0
 17 21  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  1  0  0  0
 18 27  1  0  0  0  0
 18 30  1  0  0  0  0
 19 25  1  0  0  0  0
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 20 21  1  0  0  0  0
 20 58  1  0  0  0  0
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 22 26  1  0  0  0  0
 22 33  1  0  0  0  0
 22 62  1  0  0  0  0
 23 25  1  0  0  0  0
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 32 83  1  6  0  0  0
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 36 88  1  6  0  0  0
 38 39  1  0  0  0  0
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 39  6  1  0  0  0  0
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 40 41  1  1  0  0  0
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 43 44  1  0  0  0  0
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 44 45  1  0  0  0  0
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 44100  1  0  0  0  0
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 45101  1  0  0  0  0
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 52112  1  0  0  0  0
 53 13  1  0  0  0  0
 53113  1  6  0  0  0
 54114  1  0  0  0  0
 54115  1  0  0  0  0
 54116  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
1

>  <PUBCHEM_COMPOUND_CID>
441207

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
1410

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
13

>  <PUBCHEM_CACTVS_HBOND_DONOR>
5

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PAAAAAAAAAAAAAAAAAAAAYIAAAA0aNECAAAAAGDAAAAAGgAACAAAD1SwgAMCCAAABgCIAiDSCAAAAAAgAAAACAAAAEgRFAIAIQAiUAAFgAAPIQPA4PwPgAAAAAAAAADAAAYAADAAAYAADAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

>  <PUBCHEM_IUPAC_CAS_NAME>
3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[[(2R,4S,5S,6R)-5-[[(2S,4S,5S,6R)-5-[[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyl-2-oxanyl]oxy]-4-hydroxy-6-methyl-2-oxanyl]oxy]-4-hydroxy-6-methyl-2-oxanyl]oxy]-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3-[(3<I>S</I>,5<I>R</I>,8<I>R</I>,9<I>S</I>,10<I>S</I>,13<I>R</I>,14<I>S</I>,17<I>R</I>)-3-[(2<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-5-[(2<I>S</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-5-[(2<I>S</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2<I>H</I>-furan-5-one

>  <PUBCHEM_IUPAC_NAME>
3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[(3S,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-[(2R,4S,5S,6R)-6-methyl-5-[(2S,4S,5S,6R)-6-methyl-5-[(2S,4S,5S,6R)-6-methyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-4-oxidanyl-oxan-2-yl]oxy-4-oxidanyl-oxan-2-yl]oxy-14-oxidanyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C41H64O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h14,20-22,24-31,33-38,42-44,46-47H,6-13,15-19H2,1-5H3/t20-,21-,22-,24-,25+,26-,27+,28-,29+,30+,31+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
WDJUZGPOPHTGOT-XUDUSOBPSA-N

>  <PUBCHEM_XLOGP3>
2.3

>  <PUBCHEM_EXACT_MASS>
764.43469209

>  <PUBCHEM_MOLECULAR_FORMULA>
C41H64O13

>  <PUBCHEM_MOLECULAR_WEIGHT>
764.9

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3O)OC4CCC5(C(C4)CCC6C5CCC7(C6(CCC7C8=CC(=O)OC8)O)C)C)C)C)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5CC[C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)C)C)C)O)O

>  <PUBCHEM_CACTVS_TPSA>
183

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
764.43469209

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
54

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
20

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
14  1  5
45  10  6
51  12  5
53  13  5
15  55  5
16  56  6
17  29  5
18  30  5
19  57  5
32  2  5
36  2  5
22  33  5
40  42  5
46  48  5
52  54  6
39  6  6
41  7  6
43  7  5
47  9  6
49  9  6

$$$$
