Inotuzumab ozogamicin
     RDKit          2D

108115  0  0  1  0  0  0  0  0999 V2000
   15.0745   -1.9565    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   10.1849    2.3842    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9214    0.6010    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5843   -0.8606    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3625   -0.5154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2750    3.3013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5894   -3.1036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6298    2.2037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6260   -0.7774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2078    2.9083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8934   -3.4966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3358    1.4177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9175    5.1034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3984   -5.2723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1867    5.2853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5687   -2.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5551    1.9606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7956    0.5006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0515   -2.4806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3303   -4.9377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7842    0.2386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9580   -0.2039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5398    3.4818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9148   -0.8175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5283    3.2198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0711    1.2984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5503   -1.0057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -20.5794   -2.3188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -25.2197    0.4593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3472    1.6797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1722   -5.9537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6864    1.0830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3103   -3.4901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7447   -3.0513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -24.4596    2.9437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5019    0.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9924    0.5821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8530    1.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2193    3.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1356    2.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7288   -1.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5385   -4.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3991   -3.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7655   -2.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9557   -4.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0799    4.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7021    2.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5627    4.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0570    3.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6906    2.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2635    3.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8300    1.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3116   -7.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6665   -6.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7524    3.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4727   -4.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4637   -0.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0642    4.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9453   -8.5419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6978    5.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0235    2.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3002   -7.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1663    4.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7951    4.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4579    2.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1614    3.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8186    1.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5573   -2.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6967   -3.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9236   -0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2024   -3.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4293   -0.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4114    6.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8798    6.0585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3128    0.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8242    1.6238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9465   -0.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3418   -4.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1734    2.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2520    0.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3014    0.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5135    7.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3141    7.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6677    1.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4408   -0.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8253    8.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0859   -1.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6852   -3.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6815   -1.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4003    4.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4805   -1.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7787   -2.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0226    3.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6587   -2.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7043   -0.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2131   -2.4673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8419   -4.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2763   -3.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5048   -5.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6135   -2.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3735   -4.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.0478   -1.7348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.8079   -4.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.1450   -2.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.9166   -0.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.3510   -0.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.6881    1.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -24.1225    1.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 85  1  0
  2 50  1  0
  2 67  1  0
  3  4  1  0
  3 76  1  0
  4 89  1  0
  5 36  1  0
  5 41  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 45  1  0
  8 40  1  0
  8 51  1  0
  9 37  1  0
 10 30  1  0
 10 47  1  0
 11 43  1  0
 11 56  1  0
 12 47  1  0
 12 52  1  0
 13 49  1  0
 14 54  2  0
 15 60  1  0
 16 71  1  0
 16 72  1  0
 17 65  2  0
 18 72  1  0
 18 81  1  0
 19 68  1  0
 19 88  1  0
 20 69  1  0
 21 70  1  0
 22 67  2  0
 23 79  1  0
 23 90  1  0
 24 80  1  0
 24 91  1  0
 25 84  1  0
 25 93  1  0
 26 80  2  0
 27 96  2  0
 28104  1  0
 28105  1  0
 29108  2  0
 30 38  1  0
 31 42  1  0
 31 53  1  0
 31 54  1  0
 32 61  1  0
 32 80  1  0
 33 34  1  0
 33 96  1  0
 34 97  2  0
 35108  1  0
 36 37  1  0
 36 40  1  0
 37 38  1  0
 38 39  1  0
 39 46  1  0
 41 44  1  0
 42 43  1  0
 42 45  1  0
 43 44  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 52  1  0
 51 55  1  0
 51 63  1  0
 52 57  1  0
 53 59  1  0
 54 62  1  0
 55 58  1  0
 55 61  2  0
 58 60  1  0
 58 66  2  0
 60 64  1  0
 60 73  1  0
 61 65  1  0
 63 74  3  0
 64 65  1  0
 66 76  1  0
 67 75  1  0
 68 69  1  0
 68 70  1  0
 69 71  1  0
 70 72  1  0
 71 78  1  0
 73 83  3  0
 74 82  1  0
 75 77  2  0
 75 79  1  0
 77 85  1  0
 77 87  1  0
 79 84  2  0
 81 84  1  0
 81 85  2  0
 82 86  2  0
 83 86  1  0
 89 92  1  0
 89 94  1  0
 89 95  1  0
 92 96  1  0
 97 98  1  0
 97 99  1  0
 98100  2  0
 98101  1  0
100102  1  0
101103  2  0
102104  2  0
103104  1  0
105106  1  0
106107  1  0
107108  1  0
M  END
>  <s_m_entry_id>  (1) 
39

>  <s_m_entry_name>  (1) 
ozogamicin.1

>  <PUBCHEM_COMPOUND_CID>  (1) 
9942071

>  <PUBCHEM_COMPOUND_CANONICALIZED>  (1) 
1

>  <PUBCHEM_CACTVS_COMPLEXITY>  (1) 
3380

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>  (1) 
30

>  <PUBCHEM_CACTVS_HBOND_DONOR>  (1) 
9

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>  (1) 
33

>  <PUBCHEM_CACTVS_SUBSKEYS>  (1) 
AAADcfB/vgBgAgAAAAAAAAAAAAAAAAAAAAA0aJEiAAAAAACBQAAAHgQ8CAAADHz32AeyDoPyBgjoE6VyWAgSCAAkIBA6iIG+iNkfN7aktTqneWKn/hW/uQf67LzOoAABCAAYQABAAAIQADCAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>  (1) 
S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-[acetyl(ethyl)amino]-4-methoxy-tetrahydropyran-2-yl]oxy-6-[[(2S,5Z,9R,13E)-13-[2-[[3-[(2E)-2-[1-[4-(4-amino-4-oxo-butoxy)phenyl]ethylidene]hydrazino]-1,1-dimethyl-3-oxo-propyl]disulfanyl]ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-2-methyl-tetrahydropyran-3-yl]amino]oxy-4-hydroxy-2-methyl-tetrahydropyran-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methyl-benzenecarbothioate

>  <PUBCHEM_IUPAC_CAS_NAME>  (1) 
4-[[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyl-2-oxanyl]oxy]-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioic acid S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[[(2S,4S,5S)-5-[acetyl(ethyl)amino]-4-methoxy-2-oxanyl]oxy]-6-[[(2S,5Z,9R,13E)-13-[2-[[4-[(2E)-2-[1-[4-(4-amino-4-oxobutoxy)phenyl]ethylidene]hydrazinyl]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-2-methyl-3-oxanyl]amino]oxy-4-hydroxy-2-methyl-3-oxanyl] ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>  (1) 
<I>S</I>-[(2<I>R</I>,3<I>S</I>,4<I>S</I>,6<I>S</I>)-6-[[(2<I>R</I>,3<I>S</I>,4<I>S</I>,5<I>R</I>,6<I>R</I>)-5-[(2<I>S</I>,4<I>S</I>,5<I>S</I>)-5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-6-[[(2<I>S</I>,5<I>Z</I>,9<I>R</I>,13<I>E</I>)-13-[2-[[4-[(2<I>E</I>)-2-[1-[4-(4-amino-4-oxobutoxy)phenyl]ethylidene]hydrazinyl]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2<I>S</I>,3<I>R</I>,4<I>R</I>,5<I>S</I>,6<I>S</I>)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate

>  <PUBCHEM_IUPAC_NAME>  (1) 
S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-6-[[(2S,5Z,9R,13E)-13-[2-[[4-[(2E)-2-[1-[4-(4-amino-4-oxobutoxy)phenyl]ethylidene]hydrazinyl]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>  (1) 
S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-6-[[(2S,5Z,9R,13E)-13-[2-[[4-[(2E)-2-[1-[4-(4-azanyl-4-oxidanylidene-butoxy)phenyl]ethylidene]hydrazinyl]-2-methyl-4-oxidanylidene-butan-2-yl]disulfanyl]ethylidene]-12-(methoxycarbonylamino)-9-oxidanyl-11-oxidanylidene-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-5-[(2S,4S,5S)-5-[ethanoyl(ethyl)amino]-4-methoxy-oxan-2-yl]oxy-2-methyl-4-oxidanyl-oxan-3-yl]amino]oxy-2-methyl-4-oxidanyl-oxan-3-yl] 5-iodanyl-2,3-dimethoxy-4-[(2S,3R,4R,5S,6S)-4-methoxy-6-methyl-3,5-bis(oxidanyl)oxan-2-yl]oxy-6-methyl-benzenecarbothioate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>  (1) 
4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methyl-thiobenzoic acid S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-[acetyl(ethyl)amino]-4-methoxy-tetrahydropyran-2-yl]oxy-6-[[(2S,5Z,9R,13E)-13-[2-[[3-[(N'E)-N'-[1-[4-(4-amino-4-keto-butoxy)phenyl]ethylidene]hydrazino]-3-keto-1,1-dimethyl-propyl]disulfanyl]ethylidene]-12-(carbomethoxyamino)-9-hydroxy-11-keto-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-2-methyl-tetrahydropyran-3-yl]amino]oxy-4-hydroxy-2-methyl-tetrahydropyran-3-yl] ester

>  <PUBCHEM_IUPAC_INCHI>  (1) 
InChI=1S/C73H97IN6O25S3/c1-15-80(41(7)81)45-35-98-52(32-49(45)92-10)103-65-60(87)57(79-105-53-31-46(82)67(40(6)99-53)107-68(89)54-36(2)56(74)63(66(95-13)62(54)93-11)104-69-61(88)64(94-12)59(86)39(5)101-69)38(4)100-70(65)102-48-21-18-16-17-19-28-73(91)33-47(83)58(76-71(90)96-14)55(48)44(73)27-30-106-108-72(8,9)34-51(85)78-77-37(3)42-23-25-43(26-24-42)97-29-20-22-50(75)84/h16-17,23-27,38-40,45-46,48-49,52-53,57,59-61,64-65,67,69-70,79,82,86-88,91H,15,20,22,29-35H2,1-14H3,(H2,75,84)(H,76,90)(H,78,85)/b17-16-,44-27+,77-37+/t38-,39+,40-,45+,46+,48+,49+,52+,53+,57-,59+,60+,61-,64-,65-,67-,69+,70+,73+/m1/s1

>  <PUBCHEM_IUPAC_INCHIKEY>  (1) 
HNMATTJJEPZZMM-BPKVFSPJSA-N

>  <PUBCHEM_XLOGP3_AA>  (1) 
2.4

>  <PUBCHEM_EXACT_MASS>  (1) 
1680.47102

>  <PUBCHEM_MOLECULAR_FORMULA>  (1) 
C73H97IN6O25S3

>  <PUBCHEM_MOLECULAR_WEIGHT>  (1) 
1681.7

>  <PUBCHEM_OPENEYE_CAN_SMILES>  (1) 
CCN(C1COC(CC1OC)OC2C(C(C(OC2OC3C#CC=CC#CC4(CC(=O)C(=C3C4=CCSSC(C)(C)CC(=O)NN=C(C)C5=CC=C(C=C5)OCCCC(=O)N)NC(=O)OC)O)C)NOC6CC(C(C(O6)C)SC(=O)C7=C(C(=C(C(=C7OC)OC)OC8C(C(C(C(O8)C)O)OC)O)I)C)O)O)C(=O)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>  (1) 
CCN([C@H]1CO[C@H](C[C@@H]1OC)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3C#C/C=C\C#C[C@@]\4(CC(=O)C(=C3/C4=C\CSSC(C)(C)CC(=O)N/N=C(\C)/C5=CC=C(C=C5)OCCCC(=O)N)NC(=O)OC)O)C)NO[C@H]6C[C@@H]([C@@H]([C@H](O6)C)SC(=O)C7=C(C(=C(C(=C7OC)OC)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)OC)O)I)C)O)O)C(=O)C

>  <PUBCHEM_CACTVS_TPSA>  (1) 
486

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>  (1) 
1680.47102

>  <PUBCHEM_TOTAL_CHARGE>  (1) 
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>  (1) 
108

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>  (1) 
19

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>  (1) 
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>  (1) 
3

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>  (1) 
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>  (1) 
0

>  <PUBCHEM_COMPONENT_COUNT>  (1) 
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>  (1) 
36

>  <PUBCHEM_COORDINATE_TYPE>  (1) 
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>  (1) 
47  10  6
100  102  8
101  103  8
102  104  8
103  104  8
43  11  6
49  13  5
60  15  5
72  18  5
68  19  6
50  2  5
69  20  5
70  21  6
38  30  6
42  31  5
39  46  5
36  5  6
41  5  5
52  57  6
71  78  6
75  77  8
75  79  8
77  85  8
79  84  8
40  8  5
51  8  5
81  84  8
81  85  8
37  9  5
98  100  8
98  101  8

>  <s_m_Source_Path>  (1) 
D:\Project\ADC\linker_payload

>  <s_m_Source_File>  (1) 
ozogamicin.sdf

>  <i_m_Source_File_Index>  (1) 
1

>  <i_lp_mmshare_version>  (1) 
61128

>  <i_f3d_flags>  (1) 
0

>  <r_lp_tautomer_probability>  (1) 
1

>  <s_lp_Force_Field>  (1) 
S-OPLS

>  <r_lp_Energy>  (1) 
152.117068

>  <b_lp_Chiralities_Consistent>  (1) 
1

>  <s_lp_Variant>  (1) 
ozogamicin-1

>  <s_m_job_name>  (1) 
ligprep_11

$$$$
