Tacrolimus
                    3D
 Structure written by MMmdl.
126129  0  0  1  0            999 V2000
    2.9425   -0.2119    0.8295 O   0  0  0  0  0  0
    2.1444   -3.1592    0.7766 O   0  0  0  0  0  0
    4.2792   -3.0319    2.6172 O   0  0  0  0  0  0
    1.8606    1.0607   -0.6736 O   0  0  0  0  0  0
    8.2271    0.5942   -1.5470 O   0  0  0  0  0  0
   14.9843   -1.2648   -3.4974 O   0  0  0  0  0  0
    4.9497    1.6081    0.5054 O   0  0  0  0  0  0
   16.3501   -3.2146   -2.1211 O   0  0  0  0  0  0
    3.0650    2.8883   -2.0677 O   0  0  0  0  0  0
   10.1784   -1.0539    0.8885 O   0  0  0  0  0  0
    6.4137    0.1710   -2.8682 O   0  0  0  0  0  0
    9.8770    0.0886    3.3768 O   0  0  0  0  0  0
    5.3283    2.7090   -2.3335 N   0  0  0  0  0  0
    3.7378   -1.3759    1.0209 C   0  0  2  0  0  0
    3.2804   -0.6301   -1.5789 C   0  0  2  0  0  0
    3.1612   -2.4932    0.1232 C   0  0  2  0  0  0
    2.6120   -1.9581   -1.2118 C   0  0  0  0  0  0
    3.0634    0.4193   -0.4583 C   0  0  2  0  0  0
    3.7277   -1.7715    2.5090 C   0  0  2  0  0  0
    4.5360   -0.8316    3.4211 C   0  0  0  0  0  0
    3.8220    0.4896    3.7674 C   0  0  2  0  0  0
    2.7380   -0.1136   -2.8785 C   0  0  0  0  0  0
   12.3749   -1.7443   -2.1211 C   0  0  2  0  0  0
    4.1630    1.5037   -0.4417 C   0  0  0  0  0  0
   12.9032   -2.4291   -3.3977 C   0  0  0  0  0  0
   12.9032   -2.4291   -0.8445 C   0  0  0  0  0  0
   14.4419   -2.5298   -3.3977 C   0  0  2  0  0  0
   14.9701   -3.2146   -2.1211 C   0  0  2  0  0  0
   14.4419   -2.5298   -0.8445 C   0  0  0  0  0  0
    6.6877    2.3787   -1.8170 C   0  0  2  0  0  0
    4.6722    1.4240    4.6410 C   0  0  0  0  0  0
    4.1549    2.4666   -1.6722 C   0  0  0  0  0  0
    8.6828   -0.7500   -1.5470 C   0  0  2  0  0  0
    7.7521    3.3763   -2.3464 C   0  0  0  0  0  0
    5.2302    3.1023   -3.7630 C   0  0  0  0  0  0
   10.8749   -1.7443   -2.1211 C   0  0  0  0  0  0
    8.1588   -1.4965   -0.3063 C   0  0  2  0  0  0
    7.7007    3.5937   -3.8573 C   0  0  0  0  0  0
    6.3077    4.0958   -4.2186 C   0  0  0  0  0  0
   10.1828   -0.7500   -1.5470 C   0  0  0  0  0  0
    2.5343    0.1865    4.4744 C   0  0  0  0  0  0
    8.8048   -1.0510    1.0207 C   0  0  2  0  0  0
    7.0842    0.9276   -2.1652 C   0  0  0  0  0  0
    5.9194    1.8818    3.9154 C   0  0  0  0  0  0
    1.5916   -4.2115    0.0754 C   0  0  0  0  0  0
    3.4329   -3.9972    3.1237 C   0  0  0  0  0  0
    8.3267    0.3234    1.5349 C   0  0  0  0  0  0
    8.4532   -2.9550   -0.4960 C   0  0  0  0  0  0
    8.4150    1.9838    3.5445 C   0  0  2  0  0  0
   10.8832    0.3988   -0.8838 C   0  0  0  0  0  0
    7.1708    1.6211    4.3250 C   0  0  0  0  0  0
    8.9622    0.7325    2.8662 C   0  0  0  0  0  0
    5.6924    2.6177    2.6282 C   0  0  0  0  0  0
    9.4479    2.5674    4.4623 C   0  0  0  0  0  0
   14.6093   -0.5564   -4.6208 C   0  0  0  0  0  0
   10.6774    2.9135    3.6758 C   0  0  0  0  0  0
   11.7505    3.4533    4.2709 C   0  0  0  0  0  0
    1.1915    0.9625    0.0631 H   0  0  0  0  0  0
   16.7728   -2.3083   -2.1211 H   0  0  0  0  0  0
   10.6587   -1.7007    1.4810 H   0  0  0  0  0  0
    4.7663   -1.1657    0.7222 H   0  0  0  0  0  0
    4.3431   -0.8118   -1.7386 H   0  0  0  0  0  0
    3.9391   -3.2352   -0.0602 H   0  0  0  0  0  0
    2.7417   -2.6959   -2.0040 H   0  0  0  0  0  0
    1.5380   -1.7912   -1.1158 H   0  0  0  0  0  0
    2.7032   -1.8619    2.8721 H   0  0  0  0  0  0
    5.5024   -0.6340    2.9579 H   0  0  0  0  0  0
    4.7550   -1.3552    4.3521 H   0  0  0  0  0  0
    3.5464    1.0223    2.8581 H   0  0  0  0  0  0
    1.6715    0.0857   -2.7736 H   0  0  0  0  0  0
    3.2550    0.8075   -3.1476 H   0  0  0  0  0  0
    2.8933   -0.8587   -3.6588 H   0  0  0  0  0  0
   12.6762   -0.6950   -2.1211 H   0  0  0  0  0  0
   12.5641   -1.8855   -4.2812 H   0  0  0  0  0  0
   12.4741   -3.4299   -3.4766 H   0  0  0  0  0  0
   12.4741   -3.4299   -0.7655 H   0  0  0  0  0  0
   12.5641   -1.8855    0.0390 H   0  0  0  0  0  0
   14.7810   -3.0734   -4.2812 H   0  0  0  0  0  0
   14.6688   -4.2639   -2.1211 H   0  0  0  0  0  0
   14.7810   -3.0734    0.0390 H   0  0  0  0  0  0
   14.8710   -1.5290   -0.7656 H   0  0  0  0  0  0
    6.7345    2.4987   -0.7372 H   0  0  0  0  0  0
    4.9389    0.9286    5.5755 H   0  0  0  0  0  0
    4.0914    2.3074    4.9090 H   0  0  0  0  0  0
    8.3772   -1.2656   -2.4588 H   0  0  0  0  0  0
    8.7557    3.0614   -2.0565 H   0  0  0  0  0  0
    7.6033    4.3370   -1.8513 H   0  0  0  0  0  0
    4.2650    3.5432   -4.0180 H   0  0  0  0  0  0
    5.2988    2.1943   -4.3639 H   0  0  0  0  0  0
   10.3705   -2.5716   -2.5987 H   0  0  0  0  0  0
    7.0726   -1.4207   -0.2462 H   0  0  0  0  0  0
    7.9235    2.6681   -4.3904 H   0  0  0  0  0  0
    8.4542    4.3214   -4.1613 H   0  0  0  0  0  0
    6.1303    5.0681   -3.7557 H   0  0  0  0  0  0
    6.2352    4.2515   -5.2957 H   0  0  0  0  0  0
    2.7451   -0.3502    5.3993 H   0  0  0  0  0  0
    2.0182    1.1186    4.7047 H   0  0  0  0  0  0
    1.9037   -0.4290    3.8328 H   0  0  0  0  0  0
    8.5796   -1.7989    1.7828 H   0  0  0  0  0  0
    0.8025   -4.6704    0.6712 H   0  0  0  0  0  0
    1.1725   -3.8438   -0.8612 H   0  0  0  0  0  0
    2.3631   -4.9515   -0.1375 H   0  0  0  0  0  0
    3.9571   -4.9517    3.1701 H   0  0  0  0  0  0
    3.1119   -3.7099    4.1249 H   0  0  0  0  0  0
    2.5614   -4.0923    2.4760 H   0  0  0  0  0  0
    7.2429    0.3231    1.6539 H   0  0  0  0  0  0
    8.5645    1.1051    0.8159 H   0  0  0  0  0  0
    9.5311   -3.1023   -0.5643 H   0  0  0  0  0  0
    8.0626   -3.5178    0.3518 H   0  0  0  0  0  0
    7.9799   -3.3049   -1.4134 H   0  0  0  0  0  0
    8.1796    2.7304    2.7862 H   0  0  0  0  0  0
   10.1441    1.0926   -0.4832 H   0  0  0  0  0  0
   11.5073    0.0242   -0.0724 H   0  0  0  0  0  0
   11.5073    0.9142   -1.6139 H   0  0  0  0  0  0
    7.3315    1.0543    5.2312 H   0  0  0  0  0  0
    4.6218    2.7364    2.4614 H   0  0  0  0  0  0
    6.1627    3.5995    2.6832 H   0  0  0  0  0  0
    6.1279    2.0519    1.8045 H   0  0  0  0  0  0
    9.7023    1.8394    5.2326 H   0  0  0  0  0  0
    9.0506    3.4680    4.9305 H   0  0  0  0  0  0
   15.0864    0.4236   -4.6085 H   0  0  0  0  0  0
   14.9191   -1.1000   -5.5134 H   0  0  0  0  0  0
   13.5263   -0.4331   -4.6280 H   0  0  0  0  0  0
   10.6699    2.7136    2.6142 H   0  0  0  0  0  0
   12.6360    3.7026    3.7044 H   0  0  0  0  0  0
   11.7580    3.6533    5.3325 H   0  0  0  0  0  0
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M  END
> <s_m_entry_id>
14

> <s_m_entry_name>
Tacrolimus.1

> <PUBCHEM_COMPOUND_CID>
445643

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1480

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+PAAAAAAAAAAAAAAAAAAAAAAAAAA8SIAAAAAAAAAAAAAAHgAACAAADTzhgAYCCAMABgCIAqHSGAIAAAAgAAAICAHIAAgTFBYAoSQHUAAHpgCfIAPY7PTOAAAAAAAAAABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-17-allyl-1,14-dihydroxy-12-[(E)-2-[(1R,3R,4R)-4-hydroxy-3-methoxy-cyclohexyl]-1-methyl-vinyl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>R</I>,9<I>S</I>,12<I>S</I>,13<I>R</I>,14<I>S</I>,17<I>R</I>,18<I>E</I>,21<I>S</I>,23<I>S</I>,24<I>R</I>,25<I>S</I>,27<I>R</I>)-1,14-dihydroxy-12-[(<I>E</I>)-1-[(1<I>R</I>,3<I>R</I>,4<I>R</I>)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.0<SUP>4,9</SUP>]octacos-18-ene-2,3,10,16-tetrone

> <PUBCHEM_IUPAC_NAME>
(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-23,25-dimethoxy-12-[(E)-1-[(1R,3R,4R)-3-methoxy-4-oxidanyl-cyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-1,14-bis(oxidanyl)-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-17-allyl-1,14-dihydroxy-12-[(E)-2-[(1R,3R,4R)-4-hydroxy-3-methoxy-cyclohexyl]-1-methyl-vinyl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-diquinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/b25-19+,27-21+/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39+,40+,44+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QJJXYPPXXYFBGM-LFZNUXCKSA-N

> <PUBCHEM_EXACT_MASS>
803.48197664

> <PUBCHEM_MOLECULAR_FORMULA>
C44H69NO12

> <PUBCHEM_MOLECULAR_WEIGHT>
804

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC(C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC(=O)C(C=C(C1)C)CC=C)O)C)C(=CC4CCC(C(C4)OC)O)C)O)C)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1C[C@@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@@H]([C@H](CC(=O)[C@@H](/C=C(/C1)\C)CC=C)O)C)/C(=C/[C@@H]4CC[C@H]([C@@H](C4)OC)O)/C)O)C)OC)OC

> <PUBCHEM_CACTVS_TPSA>
178

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
803.48197664

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
57

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
14

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
42  10  6
14  58  6
15  22  6
16  2  6
21  41  6
23  36  5
19  3  5
30  79  5
33  40  5
37  48  6
18  4  6
49  54  5
27  6  5
28  8  6

> <s_m_Source_Path>
D:\Downloads\ADC_temp

> <s_m_Source_File>
Tacrolimus.sdf

> <i_m_Source_File_Index>
1

> <chiral flag>
1

> <version>
0

> <PUBCHEM_XLOGP3>
2.7

$$$$
