Cabazitaxel
                    3D
 Structure written by MMmdl.
117122  0  0  1  0            999 V2000
    7.0843   -1.7782   -6.4107 O   0  0  0  0  0  0
    5.8331   -2.0022   -3.5199 O   0  0  0  0  0  0
    6.9400   -0.7490   -1.4787 O   0  0  0  0  0  0
    7.8201   -4.7945   -3.4457 O   0  0  0  0  0  0
    9.5925    1.3187   -2.7031 O   0  0  0  0  0  0
   10.7348   -3.0676   -0.6271 O   0  0  0  0  0  0
    7.4415   -3.7160   -1.2417 O   0  0  0  0  0  0
    6.5714    0.7517    0.6559 O   0  0  0  0  0  0
    5.7880    0.2599   -3.2963 O   0  0  0  0  0  0
    7.3829   -2.6791   -2.5958 O   0  0  0  0  0  0
    6.9000    3.0014    0.6559 O   0  0  0  0  0  0
    4.1716    1.4170   -0.4709 O   0  0  0  0  0  0
    4.9847    2.5322    5.1964 O   0  0  0  0  0  0
    3.6735    0.7340    4.6563 O   0  0  0  0  0  0
    4.6274    2.0422    3.0727 N   0  0  0  0  0  0
    8.1696   -1.3689   -3.4344 C   0  0  2  0  0  0
    6.9405   -1.7037   -4.2875 C   0  0  1  0  0  0
    8.8765   -2.6807   -2.9040 C   0  0  2  0  0  0
    7.1270   -2.7684   -5.3567 C   0  0  2  0  0  0
    7.8103   -0.2392   -2.4206 C   0  0  2  0  0  0
    8.9691    0.5519   -1.7399 C   0  0  1  0  0  0
    8.7793   -3.9000   -3.8750 C   0  0  2  0  0  0
    8.4385   -3.5301   -5.3268 C   0  0  0  0  0  0
   10.0208   -0.3403   -1.0759 C   0  0  0  0  0  0
    6.5708   -0.8059   -5.4673 C   0  0  0  0  0  0
    8.4840   -3.1041   -1.4701 C   0  0  0  0  0  0
    8.4409    1.4910   -0.6246 C   0  0  0  0  0  0
    9.3041   -1.2369   -0.0905 C   0  0  0  0  0  0
   10.3441   -2.3758   -2.8485 C   0  0  0  0  0  0
    9.4329   -2.7256   -0.3232 C   0  0  2  0  0  0
    7.9514    0.7517    0.6559 C   0  0  2  0  0  0
    8.3855   -0.7078    0.7382 C   0  0  0  0  0  0
   10.8479   -1.0950   -2.0742 C   0  0  0  0  0  0
   11.0092    0.4967   -0.3194 C   0  0  0  0  0  0
    7.5807   -1.5961    1.6400 C   0  0  0  0  0  0
    5.3110   -0.8417   -3.0479 C   0  0  0  0  0  0
    6.8033   -2.0818   -1.6957 C   0  0  0  0  0  0
    8.2941   -6.0521   -3.1324 C   0  0  0  0  0  0
   11.3174   -3.9716    0.2377 C   0  0  0  0  0  0
    4.1045   -1.1447   -2.2097 C   0  0  0  0  0  0
    6.1408    2.0389    0.6559 C   0  0  0  0  0  0
    5.8597   -2.6559   -0.6807 C   0  0  0  0  0  0
    4.6410    2.0608    0.6559 C   0  0  2  0  0  0
    5.2855   -1.8308    0.2790 C   0  0  0  0  0  0
    5.5597   -4.0128   -0.7001 C   0  0  0  0  0  0
    4.1307    1.3610    1.8806 C   0  0  2  0  0  0
    4.4112   -2.3627    1.2194 C   0  0  0  0  0  0
    4.6854   -4.5446    0.2403 C   0  0  0  0  0  0
    4.1112   -3.7196    1.2001 C   0  0  0  0  0  0
    2.6309    1.3829    1.8806 C   0  0  0  0  0  0
    1.9512    2.4353    2.4824 C   0  0  0  0  0  0
    1.9209    0.3508    1.2788 C   0  0  0  0  0  0
    4.3694    1.6884    4.3277 C   0  0  0  0  0  0
    0.5616    2.4556    2.4824 C   0  0  0  0  0  0
    0.5312    0.3710    1.2788 C   0  0  0  0  0  0
   -0.1485    1.4234    1.8806 C   0  0  0  0  0  0
    4.7776    2.2482    6.5309 C   0  0  0  0  0  0
    5.3173    0.8310    6.7901 C   0  0  0  0  0  0
    3.2633    2.3288    6.7901 C   0  0  0  0  0  0
    5.5446    3.3001    7.3508 C   0  0  0  0  0  0
    9.2092    1.2354   -3.6230 H   0  0  0  0  0  0
    4.4638    1.8177   -1.3392 H   0  0  0  0  0  0
    5.1978    2.8244    2.7903 H   0  0  0  0  0  0
    8.8990   -0.9180   -4.1090 H   0  0  0  0  0  0
    6.2568   -3.4271   -5.4040 H   0  0  0  0  0  0
    7.2097    0.5028   -2.9481 H   0  0  0  0  0  0
    9.7191   -4.4522   -3.8540 H   0  0  0  0  0  0
    9.2412   -2.9170   -5.7384 H   0  0  0  0  0  0
    8.3814   -4.4205   -5.9537 H   0  0  0  0  0  0
    5.4968   -0.6493   -5.5826 H   0  0  0  0  0  0
    7.1142    0.1392   -5.5001 H   0  0  0  0  0  0
    7.6502    2.1359   -1.0104 H   0  0  0  0  0  0
    9.2469    2.1685   -0.3379 H   0  0  0  0  0  0
   10.6889   -2.0681   -3.8357 H   0  0  0  0  0  0
   10.5213   -1.5713   -2.1347 H   0  0  0  0  0  0
   10.8886   -3.2664   -2.5347 H   0  0  0  0  0  0
    9.1422   -3.2719    0.5743 H   0  0  0  0  0  0
    8.2578    1.2812    1.5586 H   0  0  0  0  0  0
   11.3338   -0.3910   -2.7497 H   0  0  0  0  0  0
   11.6055   -1.6786   -1.5512 H   0  0  0  0  0  0
   10.2053   -1.7637   -2.6469 H   0  0  0  0  0  0
   11.5372    1.1512   -1.0129 H   0  0  0  0  0  0
   10.4833    1.1001    0.4206 H   0  0  0  0  0  0
   11.7254   -0.1527    0.1840 H   0  0  0  0  0  0
    6.8951   -0.9886    2.2309 H   0  0  0  0  0  0
    7.0119   -2.3050    1.0385 H   0  0  0  0  0  0
    8.2505   -2.1400    2.3062 H   0  0  0  0  0  0
    7.4662   -6.6815   -2.8060 H   0  0  0  0  0  0
    8.7613   -6.4939   -4.0126 H   0  0  0  0  0  0
    9.0291   -5.9743   -2.3313 H   0  0  0  0  0  0
   12.3383   -4.1767   -0.0846 H   0  0  0  0  0  0
   11.3312   -3.5542    1.2445 H   0  0  0  0  0  0
   10.7429   -4.8979    0.2362 H   0  0  0  0  0  0
    3.9413   -2.2221   -2.1840 H   0  0  0  0  0  0
    4.2646   -0.7772   -1.1962 H   0  0  0  0  0  0
    3.2309   -0.6551   -2.6400 H   0  0  0  0  0  0
    4.2927    3.0936    0.6559 H   0  0  0  0  0  0
    5.5191   -0.7744    0.2941 H   0  0  0  0  0  0
    6.0068   -4.6551   -1.4473 H   0  0  0  0  0  0
    4.4791    0.3282    1.8807 H   0  0  0  0  0  0
    3.9642   -1.7203    1.9667 H   0  0  0  0  0  0
    4.4519   -5.6011    0.2253 H   0  0  0  0  0  0
    3.4305   -4.1337    1.9323 H   0  0  0  0  0  0
    2.5040    3.2389    2.9510 H   0  0  0  0  0  0
    2.4500   -0.4686    0.8103 H   0  0  0  0  0  0
    0.0324    3.2749    2.9509 H   0  0  0  0  0  0
   -0.0216   -0.4326    0.8103 H   0  0  0  0  0  0
   -1.2304    1.4392    1.8806 H   0  0  0  0  0  0
    6.3811    0.7648    6.5594 H   0  0  0  0  0  0
    5.1858    0.5381    7.8326 H   0  0  0  0  0  0
    4.8043    0.0934    6.1719 H   0  0  0  0  0  0
    2.8749    3.3215    6.5594 H   0  0  0  0  0  0
    2.7178    1.6149    6.1718 H   0  0  0  0  0  0
    3.0245    2.1141    7.8325 H   0  0  0  0  0  0
    5.1923    4.3081    7.1289 H   0  0  0  0  0  0
    5.4250    3.1361    8.4225 H   0  0  0  0  0  0
    6.6121    3.2729    7.1290 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
  3 20  1  0  0  0
  3 37  1  0  0  0
  4 22  1  0  0  0
  4 38  1  0  0  0
  5 21  1  0  0  0
  5 61  1  0  0  0
  6 30  1  0  0  0
  6 39  1  0  0  0
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M  END
> <s_m_entry_id>
20

> <s_m_entry_name>
Cabazitaxel.1

> <PUBCHEM_COMPOUND_CID>
9854073

> <PUBCHEM_HEAVY_ATOM_COUNT>
60

> <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

> <chiral flag>
1

> <version>
0

> <s_m_Source_Path>
D:\Downloads\ADC_temp

> <s_m_Source_File>
Cabazitaxel.sdf

> <i_m_Source_File_Index>
1

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1690

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
14

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
15

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+PAAAAAAAAAAAAAAAAABIAAAAAAAwYMEAAAAaIACBQAAAHgAQCAAAD3zhmAYyCILABgCIAqDSGAKCAAAkAAAIiIFIDMkLNj6AtR2OcQhn9gEbqYfa7PzPgAAAAAAAAABCAAYQADCAAAAAAAAAAA==

> <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-hydroxy-9,12-dimethoxy-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-hydroxy-15-[(2R,3S)-2-hydroxy-3-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]-1-oxo-3-phenylpropoxy]-9,12-dimethoxy-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-hydroxy-15-[(2<I>R</I>,3<I>S</I>)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-9,12-dimethoxy-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-hydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-9,12-dimethoxy-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-9,12-dimethoxy-10,14,17,17-tetramethyl-15-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxidanyl-3-phenyl-propanoyl]oxy-1-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-hydroxy-11-keto-9,12-dimethoxy-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/C45H57NO14/c1-24-28(57-39(51)33(48)32(26-17-13-11-14-18-26)46-40(52)60-41(3,4)5)22-45(53)37(58-38(50)27-19-15-12-16-20-27)35-43(8,36(49)34(55-10)31(24)42(45,6)7)29(54-9)21-30-44(35,23-56-30)59-25(2)47/h11-20,28-30,32-35,37,48,53H,21-23H2,1-10H3,(H,46,52)/t28-,29-,30+,32-,33+,34+,35-,37-,43+,44-,45+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BMQGVNUXMIRLCK-OAGWZNDDSA-N

> <PUBCHEM_EXACT_MASS>
835.37790549

> <PUBCHEM_MOLECULAR_FORMULA>
C45H57NO14

> <PUBCHEM_MOLECULAR_WEIGHT>
835.9

> <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)OC)C)OC

> <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)OC)C)OC

> <PUBCHEM_CACTVS_TPSA>
202

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
835.37790549

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_BONDANNOTATIONS>
43  12  5
46  15  5
16  61  5
18  29  6
19  62  5
17  2  5
20  3  5
22  4  6
42  44  8
42  45  8
44  47  8
45  48  8
47  49  8
48  49  8
21  5  6
50  51  8
50  52  8
51  54  8
52  55  8
54  56  8
55  56  8
30  6  6
31  8  5

> <PUBCHEM_XLOGP3>
2.7

$$$$
