TAM470
                    3D
 Schrodinger Suite 2023-1.
122124  0  0  1  0            999 V2000
    4.5496    1.7307   -0.2007 S   0  0  0  0  0  0
    1.6912    0.0648    2.2021 O   0  0  0  0  0  0
    0.4353    2.3849   -1.5922 O   0  0  0  0  0  0
    0.1452    3.8599    2.1593 O   0  0  0  0  0  0
    6.4104   -0.9967    3.3785 O   0  0  0  0  0  0
   11.0709    4.2453    3.9998 O   0  0  0  0  0  0
   13.2902   -3.4771    6.6813 O   0  0  0  0  0  0
   -0.6525    1.1856    0.0179 N   0  0  0  0  0  0
    2.4636    5.5676    2.4524 N   0  0  1  0  0  0
   -0.2406    4.6953    0.0968 N   0  0  0  0  0  0
    4.4520    0.2980    1.9195 N   0  0  0  0  0  0
    7.8853    0.5919    2.6867 N   0  0  0  0  0  0
   11.1059    3.6521    6.2015 N   0  0  0  0  0  0
   12.1224    4.5474    6.5318 N   0  0  0  0  0  0
    0.0540   -0.0884   -0.3272 C   0  0  1  0  0  0
   -1.1708    3.6590   -0.3694 C   0  0  1  0  0  0
   -0.4347   -0.7236   -1.6733 C   0  0  0  0  0  0
    1.3175    5.9164    1.5723 C   0  0  2  0  0  0
    1.6101   -0.0099   -0.2059 C   0  0  0  0  0  0
   -1.9556    4.1228   -1.6490 C   0  0  2  0  0  0
   -0.4000    2.3351   -0.6857 C   0  0  0  0  0  0
    0.4940    7.1144    2.1288 C   0  0  0  0  0  0
    0.1897    7.0179    3.6353 C   0  0  0  0  0  0
   -1.7352    1.1386    1.0336 C   0  0  0  0  0  0
    2.1878    5.4510    3.8912 C   0  0  0  0  0  0
    1.4612    6.6969    4.4309 C   0  0  0  0  0  0
    2.1512    0.7428    1.0332 C   0  0  2  0  0  0
    0.3599    4.7175    1.3010 C   0  0  0  0  0  0
   -1.1180    4.8880   -2.7122 C   0  0  0  0  0  0
   -1.9729   -0.8033   -1.7901 C   0  0  0  0  0  0
    0.1789   -2.1147   -1.9387 C   0  0  0  0  0  0
   -3.1835    4.9665   -1.2496 C   0  0  0  0  0  0
   -1.8738   -0.0999    1.9454 C   0  0  0  0  0  0
    3.3200    4.4828    1.9752 C   0  0  0  0  0  0
    3.6733    0.8530    1.0185 C   0  0  0  0  0  0
   -1.8101    5.0095   -4.0780 C   0  0  0  0  0  0
   -2.9563    0.0884    3.0156 C   0  0  0  0  0  0
    1.6146    0.8636    3.3800 C   0  0  0  0  0  0
    5.7385    0.5527    1.7431 C   0  0  0  0  0  0
    1.4714   -0.0483    4.6063 C   0  0  0  0  0  0
    6.0284    1.3087    0.6030 C   0  0  0  0  0  0
    9.0251    0.2288    3.5336 C   0  0  2  0  0  0
    9.9846    1.4359    3.7158 C   0  0  0  0  0  0
    6.6885   -0.0269    2.6676 C   0  0  0  0  0  0
    9.7543   -1.0251    2.9801 C   0  0  0  0  0  0
    9.5073    2.5517    4.6915 C   0  0  2  0  0  0
    2.6927   -0.9530    4.8322 C   0  0  0  0  0  0
   10.7066   -1.6797    3.9737 C   0  0  0  0  0  0
    8.2259    3.2873    4.2367 C   0  0  0  0  0  0
   10.6422    3.5685    4.9396 C   0  0  0  0  0  0
   12.0883   -1.5334    3.8233 C   0  0  0  0  0  0
   10.1938   -2.4332    5.0333 C   0  0  0  0  0  0
   12.9544   -2.1353    4.7325 C   0  0  0  0  0  0
   11.0600   -3.0349    5.9423 C   0  0  0  0  0  0
   12.4374   -2.8839    5.7886 C   0  0  0  0  0  0
   -0.1988   -0.8290    0.4248 H   0  0  0  0  0  0
   -1.9017    3.5314    0.4251 H   0  0  0  0  0  0
   -0.0996   -0.0772   -2.4857 H   0  0  0  0  0  0
    1.7113    6.1889    0.5906 H   0  0  0  0  0  0
    2.0219   -1.0194   -0.1876 H   0  0  0  0  0  0
    2.0139    0.4492   -1.1083 H   0  0  0  0  0  0
   -2.3637    3.2343   -2.1365 H   0  0  0  0  0  0
    1.0432    8.0349    1.9249 H   0  0  0  0  0  0
   -0.4428    7.2365    1.5812 H   0  0  0  0  0  0
   -0.2546    7.9482    3.9913 H   0  0  0  0  0  0
   -0.5531    6.2375    3.8084 H   0  0  0  0  0  0
   -1.6041    1.9821    1.7107 H   0  0  0  0  0  0
   -2.6903    1.3064    0.5334 H   0  0  0  0  0  0
    1.6309    4.5378    4.1033 H   0  0  0  0  0  0
    3.1389    5.3506    4.4165 H   0  0  0  0  0  0
    2.1443    7.5473    4.4490 H   0  0  0  0  0  0
    1.1945    6.5257    5.4743 H   0  0  0  0  0  0
   -0.0346    5.4262   -0.5684 H   0  0  0  0  0  0
    1.7428    1.7536    1.0224 H   0  0  0  0  0  0
   -0.8855    5.8878   -2.3437 H   0  0  0  0  0  0
   -0.1544    4.4089   -2.8722 H   0  0  0  0  0  0
   -2.4014   -1.4230   -1.0023 H   0  0  0  0  0  0
   -2.4370    0.1813   -1.7305 H   0  0  0  0  0  0
   -2.2751   -1.2321   -2.7462 H   0  0  0  0  0  0
   -0.0402   -2.8080   -1.1257 H   0  0  0  0  0  0
   -0.2117   -2.5518   -2.8585 H   0  0  0  0  0  0
    1.2612   -2.0660   -2.0554 H   0  0  0  0  0  0
   -2.8844    5.8934   -0.7594 H   0  0  0  0  0  0
   -3.7926    5.2285   -2.1146 H   0  0  0  0  0  0
   -3.8287    4.4210   -0.5605 H   0  0  0  0  0  0
   -2.1315   -0.9787    1.3541 H   0  0  0  0  0  0
   -0.9285   -0.3074    2.4462 H   0  0  0  0  0  0
    4.2515    4.4483    2.5416 H   0  0  0  0  0  0
    2.8315    3.5147    2.0792 H   0  0  0  0  0  0
    3.5783    4.6266    0.9255 H   0  0  0  0  0  0
   -1.0802    5.1993   -4.8652 H   0  0  0  0  0  0
   -2.3456    4.0968   -4.3412 H   0  0  0  0  0  0
   -2.5238    5.8334   -4.0879 H   0  0  0  0  0  0
   -3.0408   -0.7987    3.6442 H   0  0  0  0  0  0
   -2.7265    0.9332    3.6662 H   0  0  0  0  0  0
   -3.9324    0.2688    2.5641 H   0  0  0  0  0  0
    2.4951    1.4974    3.5002 H   0  0  0  0  0  0
    0.7510    1.5248    3.3060 H   0  0  0  0  0  0
    1.3165    0.5687    5.4919 H   0  0  0  0  0  0
    0.5750   -0.6610    4.5036 H   0  0  0  0  0  0
    6.9867    1.6246    0.2167 H   0  0  0  0  0  0
    8.6364   -0.0171    4.5250 H   0  0  0  0  0  0
   10.9377    1.0577    4.0891 H   0  0  0  0  0  0
   10.2126    1.8667    2.7386 H   0  0  0  0  0  0
    8.0053    1.4142    2.1136 H   0  0  0  0  0  0
    9.0299   -1.7872    2.6871 H   0  0  0  0  0  0
   10.2805   -0.7780    2.0563 H   0  0  0  0  0  0
    9.2758    2.0740    5.6464 H   0  0  0  0  0  0
    2.5604   -1.5726    5.7193 H   0  0  0  0  0  0
    2.8562   -1.6197    3.9849 H   0  0  0  0  0  0
    3.6006   -0.3647    4.9710 H   0  0  0  0  0  0
    7.9958    4.1344    4.8854 H   0  0  0  0  0  0
    8.3170    3.6696    3.2189 H   0  0  0  0  0  0
    7.3545    2.6344    4.2765 H   0  0  0  0  0  0
   12.4921   -0.9530    3.0065 H   0  0  0  0  0  0
    9.1263   -2.5520    5.1521 H   0  0  0  0  0  0
   10.7415    3.1254    6.9827 H   0  0  0  0  0  0
   14.0221   -2.0203    4.6152 H   0  0  0  0  0  0
   10.6599   -3.6160    6.7605 H   0  0  0  0  0  0
   12.9484    4.2781    6.0159 H   0  0  0  0  0  0
   11.8333    5.4661    6.2260 H   0  0  0  0  0  0
   12.8316   -3.9691    7.3660 H   0  0  0  0  0  0
  1 35  1  0  0  0
  1 41  1  0  0  0
  2 27  1  0  0  0
  2 38  1  0  0  0
  3 21  2  0  0  0
  4 28  2  0  0  0
  5 44  2  0  0  0
  6 50  2  0  0  0
  7 55  1  0  0  0
  7122  1  0  0  0
  8 15  1  0  0  0
  8 21  1  0  0  0
  8 24  1  0  0  0
  9 18  1  0  0  0
  9 25  1  0  0  0
  9 34  1  0  0  0
 10 16  1  0  0  0
 10 28  1  0  0  0
 10 73  1  0  0  0
 11 35  2  0  0  0
 11 39  1  0  0  0
 12 42  1  0  0  0
 12 44  1  0  0  0
 12105  1  0  0  0
 13 14  1  0  0  0
 13 50  1  0  0  0
 13117  1  0  0  0
 14120  1  0  0  0
 14121  1  0  0  0
 15 17  1  0  0  0
 15 19  1  0  0  0
 15 56  1  0  0  0
 16 20  1  0  0  0
 16 21  1  0  0  0
 16 57  1  0  0  0
 17 30  1  0  0  0
 17 31  1  0  0  0
 17 58  1  0  0  0
 18 22  1  0  0  0
 18 28  1  0  0  0
 18 59  1  0  0  0
 19 27  1  0  0  0
 19 60  1  0  0  0
 19 61  1  0  0  0
 20 29  1  0  0  0
 20 32  1  0  0  0
 20 62  1  0  0  0
 22 23  1  0  0  0
 22 63  1  0  0  0
 22 64  1  0  0  0
 23 26  1  0  0  0
 23 65  1  0  0  0
 23 66  1  0  0  0
 24 33  1  0  0  0
 24 67  1  0  0  0
 24 68  1  0  0  0
 25 26  1  0  0  0
 25 69  1  0  0  0
 25 70  1  0  0  0
 26 71  1  0  0  0
 26 72  1  0  0  0
 27 35  1  0  0  0
 27 74  1  0  0  0
 29 36  1  0  0  0
 29 75  1  0  0  0
 29 76  1  0  0  0
 30 77  1  0  0  0
 30 78  1  0  0  0
 30 79  1  0  0  0
 31 80  1  0  0  0
 31 81  1  0  0  0
 31 82  1  0  0  0
 32 83  1  0  0  0
 32 84  1  0  0  0
 32 85  1  0  0  0
 33 37  1  0  0  0
 33 86  1  0  0  0
 33 87  1  0  0  0
 34 88  1  0  0  0
 34 89  1  0  0  0
 34 90  1  0  0  0
 36 91  1  0  0  0
 36 92  1  0  0  0
 36 93  1  0  0  0
 37 94  1  0  0  0
 37 95  1  0  0  0
 37 96  1  0  0  0
 38 40  1  0  0  0
 38 97  1  0  0  0
 38 98  1  0  0  0
 39 41  2  0  0  0
 39 44  1  0  0  0
 40 47  1  0  0  0
 40 99  1  0  0  0
 40100  1  0  0  0
 41101  1  0  0  0
 42 43  1  0  0  0
 42 45  1  0  0  0
 42102  1  0  0  0
 43 46  1  0  0  0
 43103  1  0  0  0
 43104  1  0  0  0
 45 48  1  0  0  0
 45106  1  0  0  0
 45107  1  0  0  0
 46 49  1  0  0  0
 46 50  1  0  0  0
 46108  1  0  0  0
 47109  1  0  0  0
 47110  1  0  0  0
 47111  1  0  0  0
 48 51  2  0  0  0
 48 52  1  0  0  0
 49112  1  0  0  0
 49113  1  0  0  0
 49114  1  0  0  0
 51 53  1  0  0  0
 51115  1  0  0  0
 52 54  2  0  0  0
 52116  1  0  0  0
 53 55  2  0  0  0
 53118  1  0  0  0
 54 55  1  0  0  0
 54119  1  0  0  0
M  END
> <s_m_entry_id>
124

> <s_m_entry_name>
TAM470.1

> <PUBCHEM_COMPOUND_CID>
118284090

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1190

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
22

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/uABAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAABwAAAHgQYCAAADTzl3gayh5PqFgisAyVyVASC8KBnKjoaqJW+LMgKZjKikTOXcAgm1hG4mIecyOCOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(1R,3S)-4-hydrazino-1-[(4-hydroxyphenyl)methyl]-3-methyl-4-oxo-butyl]-2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propyl-amino]-1-propoxy-pentyl]thiazole-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(2R,4S)-5-hydrazinyl-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]-2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[[(2R)-1-methyl-2-piperidinyl]-oxomethyl]amino]-1-oxopentyl]-propylamino]-1-propoxypentyl]-4-thiazolecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(2<I>R</I>,4<I>S</I>)-5-hydrazinyl-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]-2-[(1<I>R</I>,3<I>R</I>)-4-methyl-3-[[(2<I>S</I>,3<I>S</I>)-3-methyl-2-[[(2<I>R</I>)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[(2R,4S)-5-hydrazinyl-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]-2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(2R,4S)-5-diazanyl-1-(4-hydroxyphenyl)-4-methyl-5-oxidanylidene-pentan-2-yl]-2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidin-2-yl]carbonylamino]pentanoyl]-propyl-amino]-1-propoxy-pentyl]-1,3-thiazole-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(1R,3S)-4-hydrazino-1-(4-hydroxybenzyl)-4-keto-3-methyl-butyl]-2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpipecoloyl]amino]pentanoyl]-propyl-amino]-1-propoxy-pentyl]thiazole-4-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C41H67N7O6S/c1-9-19-48(41(53)36(27(6)11-3)45-39(52)33-14-12-13-20-47(33)8)34(26(4)5)24-35(54-21-10-2)40-44-32(25-55-40)38(51)43-30(22-28(7)37(50)46-42)23-29-15-17-31(49)18-16-29/h15-18,25-28,30,33-36,49H,9-14,19-24,42H2,1-8H3,(H,43,51)(H,45,52)(H,46,50)/t27-,28-,30+,33+,34+,35+,36-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WZNRAPVOSYSOAK-WPIAVMABSA-N

> <PUBCHEM_XLOGP3_AA>
6.4

> <PUBCHEM_EXACT_MASS>
785.48735406

> <PUBCHEM_MOLECULAR_FORMULA>
C41H67N7O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
786.1

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCN(C(CC(C1=NC(=CS1)C(=O)NC(CC2=CC=C(C=C2)O)CC(C)C(=O)NN)OCCC)C(C)C)C(=O)C(C(C)CC)NC(=O)C3CCCCN3C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCN([C@H](C[C@H](C1=NC(=CS1)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C[C@H](C)C(=O)NN)OCCC)C(C)C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]3CCCCN3C

> <PUBCHEM_CACTVS_TPSA>
208

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
785.48735406

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
55

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <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>
1  35  8
1  41  8
16  10  5
11  35  8
11  39  8
42  12  5
18  28  5
27  2  6
20  32  5
39  41  8
46  49  5
48  51  8
48  52  8
51  53  8
52  54  8
53  55  8
54  55  8
15  8  6

> <s_m_Source_Path>
D:\Schrodinger_2023-1\projects\ligprep_3

> <s_m_Source_File>
ligprep_3-out.maegz

> <i_m_Source_File_Index>
1

> <i_lp_mmshare_version>
61128

> <r_lp_tautomer_probability>
0.999999999997365

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
63.715204

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
TAM470-1

> <s_m_job_name>
ligprep_3

> <s_m_source_file>
ligprep_3.maegz

> <i_m_source_file_index>
6

> <i_f3d_flags>
0

$$$$
