MMAE
                    3D
 Schrodinger Suite 2023-1.
118119  0  0  1  0            999 V2000
    6.4743    2.0583   -1.3971 O   0  0  0  0  0  0
    2.2300    0.9593    0.7566 O   0  0  0  0  0  0
    4.3166    0.2556   -1.2612 O   0  0  0  0  0  0
    7.1904    5.1370   -0.8355 O   0  0  0  0  0  0
   -0.9427    1.6562   -1.9653 O   0  0  0  0  0  0
   11.1867    6.3345   -3.8229 O   0  0  0  0  0  0
   -1.6548    5.1754    1.6381 O   0  0  0  0  0  0
    3.8583    1.5204   -3.0897 N   0  0  0  0  0  0
   -0.6354    1.1450    0.2389 N   0  0  0  0  0  0
    7.6622    5.4589   -3.0316 N   0  0  0  0  0  0
   -0.9932    4.3017   -0.3565 N   0  0  0  0  0  0
   -0.1726    7.5176    0.9027 N   0  0  1  0  0  0
    5.2545    1.6873   -3.5476 C   0  0  1  0  0  0
    5.0828    2.1666   -4.9968 C   0  0  0  0  0  0
    6.1676    2.6217   -2.6750 C   0  0  1  0  0  0
    3.7272    2.8503   -5.0475 C   0  0  0  0  0  0
    2.8786    2.1162   -4.0129 C   0  0  0  0  0  0
    5.7111    4.1027   -2.4521 C   0  0  1  0  0  0
    0.1284   -0.1195    0.0228 C   0  0  2  0  0  0
    3.4956    0.8312   -1.9768 C   0  0  0  0  0  0
    1.6595    0.1121   -0.2435 C   0  0  1  0  0  0
    1.9940    0.7486   -1.6191 C   0  0  0  0  0  0
   -0.5714   -1.1824   -0.9043 C   0  0  2  0  0  0
    4.5244    4.2718   -1.4736 C   0  0  0  0  0  0
    6.9172    4.9690   -2.0256 C   0  0  0  0  0  0
   -2.0396   -1.4589   -0.4691 C   0  0  0  0  0  0
    0.2271   -2.5039   -1.0029 C   0  0  0  0  0  0
   -1.1291    1.9189   -0.7745 C   0  0  0  0  0  0
   -1.9521    3.2001   -0.4504 C   0  0  2  0  0  0
   -0.7784    1.4860    1.6633 C   0  0  0  0  0  0
    7.4427    1.0161   -1.3930 C   0  0  0  0  0  0
   -2.8829   -2.2445   -1.4877 C   0  0  0  0  0  0
   -3.0497    3.4714   -1.5389 C   0  0  0  0  0  0
    8.9355    6.1782   -2.9093 C   0  0  1  0  0  0
    2.6352    0.3032    1.9513 C   0  0  0  0  0  0
    9.8691    5.9116   -4.1302 C   0  0  2  0  0  0
   -3.8278    4.7752   -1.2689 C   0  0  0  0  0  0
   -4.0567    2.3108   -1.7096 C   0  0  0  0  0  0
    8.7084    7.6783   -2.6305 C   0  0  0  0  0  0
   -0.8851    5.1548    0.6749 C   0  0  0  0  0  0
    0.3072    6.1479    0.5937 C   0  0  2  0  0  0
    9.8356    4.4523   -4.6025 C   0  0  0  0  0  0
    1.4637    5.6731    1.5371 C   0  0  0  0  0  0
    2.0215    4.2807    1.1742 C   0  0  0  0  0  0
    1.1496    5.7292    3.0485 C   0  0  0  0  0  0
   10.4587    3.4496   -3.8501 C   0  0  0  0  0  0
    9.1236    4.1115   -5.7578 C   0  0  0  0  0  0
   -0.9160    8.1612   -0.1723 C   0  0  0  0  0  0
   10.3731    2.1194   -4.2520 C   0  0  0  0  0  0
    9.0365    2.7808   -6.1579 C   0  0  0  0  0  0
    9.6617    1.7911   -5.4035 C   0  0  0  0  0  0
    5.7455    0.7140   -3.5586 H   0  0  0  0  0  0
    5.9039    2.7890   -5.3553 H   0  0  0  0  0  0
    5.0408    1.2943   -5.6512 H   0  0  0  0  0  0
    7.1074    2.6732   -3.2335 H   0  0  0  0  0  0
    3.8176    3.8998   -4.7713 H   0  0  0  0  0  0
    3.2756    2.8287   -6.0395 H   0  0  0  0  0  0
    2.3052    1.3314   -4.5080 H   0  0  0  0  0  0
    2.2061    2.8176   -3.5176 H   0  0  0  0  0  0
    5.3886    4.5101   -3.4087 H   0  0  0  0  0  0
    0.1086   -0.6225    0.9908 H   0  0  0  0  0  0
    2.1684   -0.8524   -0.2032 H   0  0  0  0  0  0
    1.5902    1.7598   -1.6379 H   0  0  0  0  0  0
    1.4987    0.1823   -2.4077 H   0  0  0  0  0  0
   -0.6087   -0.7860   -1.9180 H   0  0  0  0  0  0
    4.3184    5.3240   -1.2708 H   0  0  0  0  0  0
    3.6036    3.8595   -1.8792 H   0  0  0  0  0  0
    4.7141    3.7880   -0.5145 H   0  0  0  0  0  0
   -2.0462   -1.9822    0.4880 H   0  0  0  0  0  0
   -2.5641   -0.5215   -0.2876 H   0  0  0  0  0  0
    0.3913   -2.9443   -0.0189 H   0  0  0  0  0  0
   -0.2828   -3.2466   -1.6147 H   0  0  0  0  0  0
    1.1993   -2.3574   -1.4725 H   0  0  0  0  0  0
   -2.5019    3.0643    0.4806 H   0  0  0  0  0  0
   -1.1415    2.4905    1.8636 H   0  0  0  0  0  0
   -1.4548    0.7807    2.1462 H   0  0  0  0  0  0
    0.1824    1.4171    2.1701 H   0  0  0  0  0  0
    7.6043    0.6814   -0.3687 H   0  0  0  0  0  0
    7.1210    0.1519   -1.9738 H   0  0  0  0  0  0
    8.4005    1.3639   -1.7826 H   0  0  0  0  0  0
    7.3732    5.2466   -3.9752 H   0  0  0  0  0  0
   -3.9210   -2.3059   -1.1599 H   0  0  0  0  0  0
   -2.8766   -1.7589   -2.4639 H   0  0  0  0  0  0
   -2.5272   -3.2664   -1.6153 H   0  0  0  0  0  0
   -2.5599    3.6149   -2.5042 H   0  0  0  0  0  0
    9.4506    5.7636   -2.0382 H   0  0  0  0  0  0
    3.0114    1.0421    2.6585 H   0  0  0  0  0  0
    1.8112   -0.2273    2.4294 H   0  0  0  0  0  0
    3.4387   -0.4076    1.7538 H   0  0  0  0  0  0
   -0.3262    4.3610   -1.1122 H   0  0  0  0  0  0
    9.5380    6.5429   -4.9569 H   0  0  0  0  0  0
   -4.3071    4.7532   -0.2897 H   0  0  0  0  0  0
   -3.1740    5.6466   -1.2996 H   0  0  0  0  0  0
   -4.6054    4.9350   -2.0163 H   0  0  0  0  0  0
   -4.5584    2.0856   -0.7682 H   0  0  0  0  0  0
   -4.8248    2.5612   -2.4415 H   0  0  0  0  0  0
   -3.5792    1.3948   -2.0568 H   0  0  0  0  0  0
    9.6563    8.2138   -2.5759 H   0  0  0  0  0  0
    8.1274    8.1505   -3.4233 H   0  0  0  0  0  0
    8.2032    7.8368   -1.6770 H   0  0  0  0  0  0
    0.7030    6.1325   -0.4255 H   0  0  0  0  0  0
    2.2844    6.3732    1.3721 H   0  0  0  0  0  0
   11.7120    6.3015   -4.6259 H   0  0  0  0  0  0
   -0.7032    7.5294    1.7628 H   0  0  0  0  0  0
    1.3194    3.4871    1.4278 H   0  0  0  0  0  0
    2.2271    4.2051    0.1077 H   0  0  0  0  0  0
    2.9505    4.0753    1.7066 H   0  0  0  0  0  0
    0.3736    5.0180    3.3310 H   0  0  0  0  0  0
    2.0358    5.4888    3.6366 H   0  0  0  0  0  0
    0.8208    6.7229    3.3527 H   0  0  0  0  0  0
   10.9967    3.6990   -2.9470 H   0  0  0  0  0  0
    8.6249    4.8732   -6.3393 H   0  0  0  0  0  0
   -1.1850    9.1759    0.1210 H   0  0  0  0  0  0
   -0.3155    8.2196   -1.0807 H   0  0  0  0  0  0
   -1.8355    7.6202   -0.3967 H   0  0  0  0  0  0
   10.8503    1.3452   -3.6695 H   0  0  0  0  0  0
    8.4824    2.5169   -7.0467 H   0  0  0  0  0  0
    9.5918    0.7584   -5.7125 H   0  0  0  0  0  0
  1 15  1  0  0  0
  1 31  1  0  0  0
  2 21  1  0  0  0
  2 35  1  0  0  0
  3 20  2  0  0  0
  4 25  2  0  0  0
  5 28  2  0  0  0
  6 36  1  0  0  0
  6103  1  0  0  0
  7 40  2  0  0  0
  8 13  1  0  0  0
  8 17  1  0  0  0
  8 20  1  0  0  0
  9 19  1  0  0  0
  9 28  1  0  0  0
  9 30  1  0  0  0
 10 25  1  0  0  0
 10 34  1  0  0  0
 10 81  1  0  0  0
 11 29  1  0  0  0
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 11 90  1  0  0  0
 12 41  1  0  0  0
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 12104  1  0  0  0
 13 14  1  0  0  0
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 13 52  1  0  0  0
 14 16  1  0  0  0
 14 53  1  0  0  0
 14 54  1  0  0  0
 15 18  1  0  0  0
 15 55  1  0  0  0
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 16 56  1  0  0  0
 16 57  1  0  0  0
 17 58  1  0  0  0
 17 59  1  0  0  0
 18 24  1  0  0  0
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 18 60  1  0  0  0
 19 21  1  0  0  0
 19 23  1  0  0  0
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 20 22  1  0  0  0
 21 22  1  0  0  0
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 24 66  1  0  0  0
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 26 32  1  0  0  0
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 27 72  1  0  0  0
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 45109  1  0  0  0
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 47112  1  0  0  0
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 48114  1  0  0  0
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 50117  1  0  0  0
 51118  1  0  0  0
M  END
> <s_m_entry_id>
44

> <s_m_entry_name>
MMAE.1

> <PUBCHEM_COMPOUND_CID>
11542188

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1100

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
20

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/uAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABAAAAHgAQCAAADTzhmAYyAIPABgCIAiFSEAACAAAgAAAIiIGICIgKdjaAkTGVcAAm9gGYmAec2OKOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-N-[(1S)-1-[[(1S,2R)-4-[(2S)-2-[(1R,2R)-3-[[(1R,2S)-2-hydroxy-1-methyl-2-phenyl-ethyl]amino]-1-methoxy-2-methyl-3-oxo-propyl]pyrrolidin-1-yl]-2-methoxy-1-[(1S)-1-methylpropyl]-4-oxo-butyl]-methyl-carbamoyl]-2-methyl-propyl]-3-methyl-2-(methylamino)butanamide

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]-1-pyrrolidinyl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-<I>N</I>-[(2<I>S</I>)-1-[[(3<I>R</I>,4<I>S</I>,5<I>S</I>)-1-[(2<I>S</I>)-2-[(1<I>R</I>,2<I>R</I>)-3-[[(1<I>S</I>,2<I>R</I>)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide

> <PUBCHEM_IUPAC_NAME>
(2S)-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-N-[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxidanylidene-3-[[(1S,2R)-1-oxidanyl-1-phenyl-propan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxidanylidene-heptan-4-yl]-methyl-amino]-3-methyl-1-oxidanylidene-butan-2-yl]-3-methyl-2-(methylamino)butanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-N-[(1S)-1-[[(1S,2R)-4-[(2S)-2-[(1R,2R)-3-[[(1R,2S)-2-hydroxy-1-methyl-2-phenyl-ethyl]amino]-3-keto-1-methoxy-2-methyl-propyl]pyrrolidino]-4-keto-2-methoxy-1-[(1S)-1-methylpropyl]butyl]-methyl-carbamoyl]-2-methyl-propyl]-3-methyl-2-(methylamino)butyramide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C39H67N5O7/c1-13-25(6)34(43(10)39(49)33(24(4)5)42-38(48)32(40-9)23(2)3)30(50-11)22-31(45)44-21-17-20-29(44)36(51-12)26(7)37(47)41-27(8)35(46)28-18-15-14-16-19-28/h14-16,18-19,23-27,29-30,32-36,40,46H,13,17,20-22H2,1-12H3,(H,41,47)(H,42,48)/t25-,26+,27+,29-,30+,32-,33-,34-,35+,36+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DASWEROEPLKSEI-UIJRFTGLSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
717.50404949

> <PUBCHEM_MOLECULAR_FORMULA>
C39H67N5O7

> <PUBCHEM_MOLECULAR_WEIGHT>
718

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)C(C(CC(=O)N1CCCC1C(C(C)C(=O)NC(C)C(C2=CC=CC=C2)O)OC)OC)N(C)C(=O)C(C(C)C)NC(=O)C(C(C)C)NC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C)C(=O)N[C@H](C)[C@H](C2=CC=CC=C2)O)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC

> <PUBCHEM_CACTVS_TPSA>
150

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
717.50404949

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
51

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <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>
15  1  6
34  10  6
29  11  5
41  12  6
13  52  5
18  24  6
21  2  6
23  27  5
42  46  8
42  47  8
46  49  8
47  50  8
49  51  8
50  51  8
36  6  6
19  9  6

> <s_m_Source_Path>
D:\Schrodinger_2023-1\projects\ligprep_10

> <s_m_Source_File>
ligprep_10-out.maegz

> <i_m_Source_File_Index>
1

> <s_m_source_file>
ligprep_10.maegz

> <i_m_source_file_index>
8

> <i_lp_mmshare_version>
61128

> <i_f3d_flags>
0

> <r_lp_tautomer_probability>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
54.829698

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
MMAE-1

> <s_m_job_name>
ligprep_10

$$$$
