Docetaxel
                    3D
 Schrodinger Suite 2023-1.
111116  0  0  1  0            999 V2000
    1.1653   -6.7083    0.8257 O   0  0  0  0  0  0
    0.4737   -3.5662    1.1988 O   0  0  0  0  0  0
    2.9737   -3.1813    2.5801 O   0  0  0  0  0  0
    4.3429   -0.9144    2.3249 O   0  0  0  0  0  0
    3.1703   -5.7238   -3.1071 O   0  0  0  0  0  0
    5.7972   -4.1186   -1.7068 O   0  0  0  0  0  0
    5.3561   -1.8414   -3.0536 O   0  0  0  0  0  0
    0.3688   -0.1222   -0.2876 O   0  0  0  0  0  0
   -1.2318   -4.8889    2.0611 O   0  0  0  0  0  0
    4.8871   -3.9418    3.5829 O   0  0  0  0  0  0
    0.0367    1.8313   -1.4715 O   0  0  0  0  0  0
   -2.6180    0.9864   -1.6524 O   0  0  0  0  0  0
   -5.8465    2.3038    1.4917 O   0  0  0  0  0  0
   -4.0385    3.5126    2.2541 O   0  0  0  0  0  0
   -3.8124    1.6918    0.8084 N   0  0  0  0  0  0
    2.6926   -3.7612    0.2118 C   0  0  2  0  0  0
    1.4279   -4.5565    0.7518 C   0  0  2  0  0  0
    3.5261   -4.5695   -0.8911 C   0  0  1  0  0  0
    0.7894   -5.6441   -0.1551 C   0  0  1  0  0  0
    3.5431   -2.9172    1.2837 C   0  0  1  0  0  0
    3.7057   -1.3153    1.1141 C   0  0  2  0  0  0
    2.5424   -5.0551   -2.0194 C   0  0  2  0  0  0
    1.3909   -5.9582   -1.5372 C   0  0  0  0  0  0
    4.5871   -0.9043   -0.1212 C   0  0  0  0  0  0
    1.7101   -5.6903    1.7691 C   0  0  0  0  0  0
    4.6316   -3.7120   -1.6324 C   0  0  0  0  0  0
    2.2843   -0.6462    1.0782 C   0  0  0  0  0  0
    3.7309   -1.3097   -1.3635 C   0  0  0  0  0  0
    4.2426   -5.8119   -0.2595 C   0  0  0  0  0  0
    4.2539   -2.3766   -2.3382 C   0  0  1  0  0  0
    1.8032   -0.0766   -0.2945 C   0  0  1  0  0  0
    2.4511   -0.8337   -1.4755 C   0  0  0  0  0  0
    4.8388    0.6396   -0.1845 C   0  0  0  0  0  0
    6.0246   -1.5221   -0.0151 C   0  0  0  0  0  0
    1.5638   -1.0647   -2.7016 C   0  0  0  0  0  0
   -0.7282   -3.7976    1.7963 C   0  0  0  0  0  0
    3.6878   -3.6583    3.6390 C   0  0  0  0  0  0
   -1.4443   -2.5016    2.1355 C   0  0  0  0  0  0
   -0.3876    0.8779   -0.8121 C   0  0  0  0  0  0
    2.8455   -3.8475    4.8651 C   0  0  0  0  0  0
   -1.8812    0.7321   -0.4640 C   0  0  1  0  0  0
    1.5262   -3.3688    4.9349 C   0  0  0  0  0  0
    3.3885   -4.5117    5.9743 C   0  0  0  0  0  0
   -2.3445    1.6959    0.6787 C   0  0  2  0  0  0
    0.7670   -3.5601    6.0857 C   0  0  0  0  0  0
    2.6276   -4.7020    7.1246 C   0  0  0  0  0  0
    1.3201   -4.2269    7.1751 C   0  0  0  0  0  0
   -1.5986    1.4454    2.0059 C   0  0  0  0  0  0
   -0.3915    2.1100    2.2542 C   0  0  0  0  0  0
   -2.1276    0.5953    2.9861 C   0  0  0  0  0  0
   -4.5218    2.5972    1.5855 C   0  0  0  0  0  0
    0.2943    1.9017    3.4474 C   0  0  0  0  0  0
   -1.4458    0.3918    4.1828 C   0  0  0  0  0  0
   -0.2344    1.0409    4.4056 C   0  0  0  0  0  0
   -6.9059    2.9976    2.1771 C   0  0  0  0  0  0
   -6.9897    4.4790    1.7342 C   0  0  0  0  0  0
   -6.7532    2.8861    3.7146 C   0  0  0  0  0  0
   -8.1886    2.2619    1.7387 C   0  0  0  0  0  0
    2.1691   -3.0222   -0.3761 H   0  0  0  0  0  0
   -0.2988   -5.6479   -0.2295 H   0  0  0  0  0  0
    4.5345   -3.3621    1.2785 H   0  0  0  0  0  0
    2.0696   -4.1820   -2.4727 H   0  0  0  0  0  0
    1.6827   -7.0101   -1.5652 H   0  0  0  0  0  0
    0.5863   -5.8875   -2.2712 H   0  0  0  0  0  0
    1.1190   -5.6984    2.6845 H   0  0  0  0  0  0
    2.7546   -5.9140    1.9776 H   0  0  0  0  0  0
    1.5347   -1.3201    1.4878 H   0  0  0  0  0  0
    2.2700    0.2198    1.7429 H   0  0  0  0  0  0
    3.5500   -6.6031    0.0136 H   0  0  0  0  0  0
    4.7961   -5.5463    0.6417 H   0  0  0  0  0  0
    4.9422   -6.2998   -0.9404 H   0  0  0  0  0  0
    3.5171   -2.6543   -3.0832 H   0  0  0  0  0  0
    2.0693    0.9759   -0.3752 H   0  0  0  0  0  0
    5.5744    0.9546    0.5567 H   0  0  0  0  0  0
    3.9822    1.2688    0.0224 H   0  0  0  0  0  0
    5.2320    0.9357   -1.1581 H   0  0  0  0  0  0
    6.5860   -1.0527    0.7938 H   0  0  0  0  0  0
    6.6191   -1.3550   -0.9122 H   0  0  0  0  0  0
    6.0708   -2.5758    0.2321 H   0  0  0  0  0  0
    5.1681   -1.3979    2.4096 H   0  0  0  0  0  0
    2.5120   -5.8883   -3.7863 H   0  0  0  0  0  0
    1.0757   -0.1350   -2.9897 H   0  0  0  0  0  0
    0.7906   -1.8005   -2.4787 H   0  0  0  0  0  0
    2.0968   -1.3818   -3.5944 H   0  0  0  0  0  0
    5.6364   -2.4856   -3.7082 H   0  0  0  0  0  0
   -0.7392   -1.7837    2.5543 H   0  0  0  0  0  0
   -2.2360   -2.6748    2.8648 H   0  0  0  0  0  0
   -1.8872   -2.0714    1.2381 H   0  0  0  0  0  0
   -2.0789   -0.3001   -0.1726 H   0  0  0  0  0  0
    1.0727   -2.8425    4.1074 H   0  0  0  0  0  0
    4.4012   -4.8899    5.9568 H   0  0  0  0  0  0
   -2.0951    2.7119    0.3586 H   0  0  0  0  0  0
   -0.2471   -3.1914    6.1328 H   0  0  0  0  0  0
    3.0506   -5.2170    7.9746 H   0  0  0  0  0  0
   -2.4884    1.9054   -1.8997 H   0  0  0  0  0  0
    0.7308   -4.3754    8.0679 H   0  0  0  0  0  0
   -4.3315    1.0043    0.2820 H   0  0  0  0  0  0
    0.0233    2.7826    1.5175 H   0  0  0  0  0  0
   -3.0629    0.0808    2.8206 H   0  0  0  0  0  0
    1.2311    2.4074    3.6300 H   0  0  0  0  0  0
   -1.8529   -0.2706    4.9326 H   0  0  0  0  0  0
    0.2970    0.8792    5.3318 H   0  0  0  0  0  0
   -7.8695    4.9693    2.1525 H   0  0  0  0  0  0
   -7.0529    4.5638    0.6487 H   0  0  0  0  0  0
   -6.1207    5.0547    2.0517 H   0  0  0  0  0  0
   -5.8856    3.4328    4.0835 H   0  0  0  0  0  0
   -6.6350    1.8475    4.0261 H   0  0  0  0  0  0
   -7.6269    3.2858    4.2307 H   0  0  0  0  0  0
   -9.0781    2.6940    2.1988 H   0  0  0  0  0  0
   -8.1579    1.2065    2.0134 H   0  0  0  0  0  0
   -8.3249    2.3069    0.6571 H   0  0  0  0  0  0
  1 19  1  0  0  0
  1 25  1  0  0  0
  2 17  1  0  0  0
  2 36  1  0  0  0
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  3 37  1  0  0  0
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  5 22  1  0  0  0
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M  END
> <s_m_entry_id>
2

> <s_m_entry_name>
Docetaxel.1

> <PUBCHEM_COMPOUND_CID>
148124

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1660

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
14

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+PAAAAAAAAAAAAAAAAABIAAAAAAAwYMEAAAAaIACBQAAAHgAQCAAAD3zhmAYyCILABgCIAqDSGAKCAAAkAAAIiIFIDMkLNj6AtRmOcQhn9gEbuYfa7PzPgAAAAAAAAABCAAYQADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetoxy-15-[(2R,3S)-3-(tert-butoxycarbonylamino)-2-hydroxy-3-phenyl-propanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
benzoic acid [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-15-[(2R,3S)-2-hydroxy-3-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]-1-oxo-3-phenylpropoxy]-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(1<I>S</I>,2<I>S</I>,3<I>R</I>,4<I>S</I>,7<I>R</I>,9<I>S</I>,10<I>S</I>,12<I>R</I>,15<I>S</I>)-4-acetyloxy-1,9,12-trihydroxy-15-[(2<I>R</I>,3<I>S</I>)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0<SUP>3,10</SUP>.0<SUP>4,7</SUP>]heptadec-13-en-2-yl] benzoate

> <PUBCHEM_IUPAC_NAME>
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-10,14,17,17-tetramethyl-15-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxidanyl-3-phenyl-propanoyl]oxy-1,9,12-tris(oxidanyl)-11-oxidanylidene-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
benzoic acid [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetoxy-15-[(2R,3S)-3-(tert-butoxycarbonylamino)-2-hydroxy-3-phenyl-propanoyl]oxy-1,9,12-trihydroxy-11-keto-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C43H53NO14/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45/h9-18,26-28,30-33,35,46-48,53H,19-21H2,1-8H3,(H,44,52)/t26-,27-,28+,30-,31+,32+,33-,35-,41+,42-,43+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZDZOTLJHXYCWBA-VCVYQWHSSA-N

> <PUBCHEM_XLOGP3>
1.6

> <PUBCHEM_EXACT_MASS>
807.34660536

> <PUBCHEM_MOLECULAR_FORMULA>
C43H53NO14

> <PUBCHEM_MOLECULAR_WEIGHT>
807.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)OC(C)(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)OC(C)(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)O

> <PUBCHEM_CACTVS_TPSA>
224

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
807.34660536

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
58

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
11

> <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>
41  12  5
44  15  5
16  59  5
18  29  6
19  60  5
17  2  5
20  3  5
21  4  6
40  42  8
40  43  8
42  45  8
43  46  8
45  47  8
46  47  8
48  49  8
48  50  8
49  52  8
22  5  6
50  53  8
52  54  8
53  54  8
30  7  6
31  8  5

> <s_m_Source_Path>
D:\Schrodinger_2023-1\projects\ligprep_4

> <s_m_Source_File>
ligprep_4-out.maegz

> <i_m_Source_File_Index>
1

> <s_m_source_file>
ligprep_4.maegz

> <i_m_source_file_index>
1

> <i_lp_mmshare_version>
61128

> <i_f3d_flags>
0

> <s_epik_input>
Tz1DKFtDSDNdKU9bQ0BdMTJbQ0BASF0zW0NAQF0oW0NIM10pKFtDQEBIXShbT0hdKVtDSDJdW0NASF0xT1tDSDJdMilDKD1PKVtDQEhdKFtPSF0pQzQ9QyhbQ0gzXSlbQ0BASF0oT0MoPU8pW0NASF0oW09IXSlbQ0BASF0oW05IXUMoPU8pT0MoW0NIM10pKFtDSDNdKVtDSDNdKWM1W2NIXVtjSF1bY0hdW2NIXVtjSF01KVtDSDJdW0NAXShbT0hdKShDNChbQ0gzXSlbQ0gzXSlbQ0BIXTNPQyg9TyljNltjSF1bY0hdW2NIXVtjSF1bY0hdNg==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_epik_Ionization_Penalty>
  0.0032

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0032

> <r_epik_State_Penalty>
  0.0032

> <r_epik_Charging_Adjusted_Penalty>
0.003185627202172

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_epik_Chemistry_Notes>
This compound has an ester and may undergo hydrolysis at high or low pH.

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
92.604812

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
Docetaxel-1

> <s_m_job_name>
ligprep_4

$$$$
