4D5-AF (CUAAC)
                    3D
 Structure written by MMmdl.
148149  0  0  1  0            999 V2000
   13.4303    2.8004    0.8806 O   0  0  0  0  0  0
   10.1064    3.7196    4.8091 O   0  0  0  0  0  0
   13.7586    3.2859    3.3067 O   0  0  0  0  0  0
   12.7368    0.6787   -0.7278 O   0  0  0  0  0  0
    8.2840    1.7114    3.8070 O   0  0  0  0  0  0
    6.0403    4.5153    4.8999 O   0  0  0  0  0  0
   11.4313    1.4033   -5.1185 N   0  0  0  0  0  0
   13.1565    1.4238   -3.6742 O   0  0  0  0  0  0
   11.5576    3.5712    2.8124 N   0  0  0  0  0  0
    8.6064    1.7114    6.0338 N   0  0  0  0  0  0
   10.8570    1.2771   -1.8098 N   0  0  0  0  0  0
    5.6200    2.3997    4.2595 N   0  0  0  0  0  0
    3.5057    4.8678    3.4044 N   0  0  0  0  0  0
   11.7478    4.3004    1.5539 C   0  0  2  0  0  0
   10.3382    4.7994    1.2413 C   0  0  0  0  0  0
   12.2302    3.3590    0.4904 C   0  0  2  0  0  0
    9.4228    3.7675    1.8863 C   0  0  0  0  0  0
   10.1514    3.3642    3.1670 C   0  0  0  0  0  0
   11.2160    2.2729    0.2865 C   0  0  2  0  0  0
   10.0664    1.7114    6.0338 C   0  0  2  0  0  0
   10.5664    2.4185    4.8091 C   0  0  2  0  0  0
   12.5664    3.1256    3.5843 C   0  0  0  0  0  0
   12.0664    2.4185    4.8091 C   0  0  0  0  0  0
   10.5664    0.2972    6.0338 C   0  0  2  0  0  0
   11.0236    1.5210    1.5701 C   0  0  0  0  0  0
   10.0664   -0.4099    4.8091 C   0  0  0  0  0  0
   11.6984    1.3315   -0.7769 C   0  0  0  0  0  0
   10.0664   -0.4099    7.2585 C   0  0  0  0  0  0
    7.8321    1.7114    4.9483 C   0  0  0  0  0  0
    6.3746    1.7114    5.3028 C   0  0  2  0  0  0
    8.1310    1.7114    7.4143 C   0  0  0  0  0  0
   14.4499    3.7038    1.1007 C   0  0  0  0  0  0
    5.8887    0.2972    5.4210 C   0  0  0  0  0  0
   10.5664   -1.8241    4.8091 C   0  0  0  0  0  0
   11.0343    0.4583   -3.0056 C   0  0  2  0  0  0
   10.3153    4.4120    5.9843 C   0  0  0  0  0  0
    6.0851   -0.4099    4.1127 C   0  0  0  0  0  0
    4.4312    0.2972    5.7755 C   0  0  0  0  0  0
    4.6592    4.0963    2.9505 C   0  0  2  0  0  0
    5.5059    3.7219    4.1307 C   0  0  0  0  0  0
   11.5808   -0.8833   -2.6164 C   0  0  0  0  0  0
    5.4692    4.9227    1.9960 C   0  0  0  0  0  0
   11.9927    1.1370   -3.9388 C   0  0  0  0  0  0
   11.7629   -1.7245   -3.8449 C   0  0  0  0  0  0
    4.6224    5.2971    0.8159 C   0  0  0  0  0  0
    6.6542    4.1300    1.5298 C   0  0  0  0  0  0
    2.7168    4.0641    4.3335 C   0  0  0  0  0  0
    3.9642    6.0802    4.0765 C   0  0  0  0  0  0
   10.7264   -2.5354   -4.2918 C   0  0  0  0  0  0
   12.9682   -1.6931   -4.5362 C   0  0  0  0  0  0
   10.8951   -3.3148   -5.4301 C   0  0  0  0  0  0
   13.1369   -2.4725   -5.6745 C   0  0  0  0  0  0
   12.1004   -3.2834   -6.1214 C   0  0  0  0  0  0
   12.0930    2.0569   -6.2440 C   0  0  0  0  0  0
   11.5007    1.5600   -7.5294 C   0  0  0  0  0  0
   10.1519    1.8503   -7.5569 O   0  0  0  0  0  0
    9.4902    1.4405   -8.6965 C   0  0  0  0  0  0
    8.0415    1.8162   -8.5960 C   0  0  0  0  0  0
    7.3799    1.4064   -9.7356 O   0  0  0  0  0  0
    6.0311    1.6968   -9.7632 C   0  0  0  0  0  0
    5.4388    1.1998  -11.0486 C   0  0  0  0  0  0
    5.6277   -0.2447  -11.1451 N   0  0  0  0  0  0
    5.2249   -1.0100  -12.1543 C   0  0  0  0  0  0
    5.5578   -2.3078  -11.9301 O   0  0  0  0  0  0
    5.1813   -3.1868  -12.9252 C   0  0  0  0  0  0
    4.8494   -3.9669  -13.8040 C   0  0  0  0  0  0
    4.6352   -0.6027  -13.1490 O   0  0  0  0  0  0
   10.4798    1.1854   -5.3779 H   0  0  0  0  0  0
    9.9941    1.7956   -1.8914 H   0  0  0  0  0  0
    5.1983    1.7126    3.6511 H   0  0  0  0  0  0
   12.4681    5.1166    1.6437 H   0  0  0  0  0  0
   10.1625    4.9121    0.1703 H   0  0  0  0  0  0
   10.1828    5.7773    1.7020 H   0  0  0  0  0  0
   12.3700    3.9054   -0.4423 H   0  0  0  0  0  0
    9.3187    2.8994    1.2320 H   0  0  0  0  0  0
    8.4199    4.1520    2.0790 H   0  0  0  0  0  0
    9.8752    4.0245    3.9922 H   0  0  0  0  0  0
    9.9315    2.3349    3.4602 H   0  0  0  0  0  0
   10.2681    2.7141   -0.0216 H   0  0  0  0  0  0
   10.4297    2.2252    6.9238 H   0  0  0  0  0  0
   10.2030    1.9047    3.9191 H   0  0  0  0  0  0
   12.4297    1.3909    4.8091 H   0  0  0  0  0  0
   12.4297    2.9324    5.6990 H   0  0  0  0  0  0
   11.6564    0.2972    6.0338 H   0  0  0  0  0  0
   10.2866    0.7317    1.4220 H   0  0  0  0  0  0
   11.9715    1.0797    1.8783 H   0  0  0  0  0  0
   10.6731    2.2051    2.3429 H   0  0  0  0  0  0
   10.4297    0.1039    3.9191 H   0  0  0  0  0  0
    8.9764   -0.4099    4.8091 H   0  0  0  0  0  0
    8.9764   -0.4099    7.2585 H   0  0  0  0  0  0
   10.4297   -1.4376    7.2585 H   0  0  0  0  0  0
   10.4297    0.1039    8.1485 H   0  0  0  0  0  0
    6.2319    2.2252    6.2534 H   0  0  0  0  0  0
    7.0411    1.7114    7.4232 H   0  0  0  0  0  0
    8.4986    0.8214    7.9251 H   0  0  0  0  0  0
    8.4986    2.6014    7.9251 H   0  0  0  0  0  0
   15.3504    3.1690    1.4028 H   0  0  0  0  0  0
   14.6476    4.2592    0.1839 H   0  0  0  0  0  0
   14.1572    4.3969    1.8895 H   0  0  0  0  0  0
    6.4521   -0.2166    6.1999 H   0  0  0  0  0  0
   10.2030   -2.3379    3.9191 H   0  0  0  0  0  0
   11.6564   -1.8241    4.8091 H   0  0  0  0  0  0
   10.2030   -2.3379    5.6990 H   0  0  0  0  0  0
   10.0731    0.3287   -3.5030 H   0  0  0  0  0  0
    9.9198    5.4230    5.8857 H   0  0  0  0  0  0
    9.8070    3.9013    6.8022 H   0  0  0  0  0  0
   11.3840    4.4588    6.1934 H   0  0  0  0  0  0
    5.5218    0.1039    3.3338 H   0  0  0  0  0  0
    7.1443   -0.4099    3.8551 H   0  0  0  0  0  0
    5.7321   -1.4376    4.1986 H   0  0  0  0  0  0
    3.8679    0.8110    4.9966 H   0  0  0  0  0  0
    4.0782   -0.7305    5.8613 H   0  0  0  0  0  0
    4.2885    0.8110    6.7261 H   0  0  0  0  0  0
    4.3164    3.1920    2.4477 H   0  0  0  0  0  0
   10.8843   -1.3765   -1.9383 H   0  0  0  0  0  0
   12.5420   -0.7537   -2.1190 H   0  0  0  0  0  0
    5.8120    5.8270    2.4988 H   0  0  0  0  0  0
    4.2796    4.3928    0.3131 H   0  0  0  0  0  0
    3.7613    5.8731    1.1547 H   0  0  0  0  0  0
    5.2110    5.8976    0.1223 H   0  0  0  0  0  0
    6.3114    3.2257    1.0270 H   0  0  0  0  0  0
    7.2428    4.7305    0.8362 H   0  0  0  0  0  0
    7.2695    3.8579    2.3873 H   0  0  0  0  0  0
    1.8559    4.6405    4.6720 H   0  0  0  0  0  0
    2.3738    3.1598    3.8309 H   0  0  0  0  0  0
    3.3319    3.7920    5.1913 H   0  0  0  0  0  0
    3.1027    6.6558    4.4151 H   0  0  0  0  0  0
    4.5800    5.8094    4.9341 H   0  0  0  0  0  0
    4.5520    6.6804    3.3821 H   0  0  0  0  0  0
    9.7880   -2.5598   -3.7536 H   0  0  0  0  0  0
   13.7752   -1.0618   -4.1883 H   0  0  0  0  0  0
   10.0881   -3.9461   -5.7781 H   0  0  0  0  0  0
   14.0753   -2.4480   -6.2127 H   0  0  0  0  0  0
   12.2318   -3.8902   -7.0076 H   0  0  0  0  0  0
   13.1583    1.8276   -6.2222 H   0  0  0  0  0  0
   11.9519    3.1353   -6.1719 H   0  0  0  0  0  0
   11.6417    0.4815   -7.6014 H   0  0  0  0  0  0
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    9.5788    0.3590   -8.7990 H   0  0  0  0  0  0
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    7.6000    1.3314   -7.7253 H   0  0  0  0  0  0
    5.8900    2.7752   -9.6911 H   0  0  0  0  0  0
    5.5371    1.2088   -8.9229 H   0  0  0  0  0  0
    5.9327    1.6878  -11.8888 H   0  0  0  0  0  0
    4.3734    1.4292  -11.0703 H   0  0  0  0  0  0
    6.1132   -0.5680  -10.3224 H   0  0  0  0  0  0
    4.5618   -4.6500  -14.5718 H   0  0  0  0  0  0
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M  END
> <s_m_entry_id>
17

> <s_m_entry_name>
Auristatin_F.1

> <chiral flag>
1

> <version>
0

> <s_m_Source_Path>
D:\Project\ADC\payload

> <s_m_Source_File>
Auristatin_F.sdf

> <i_m_Source_File_Index>
1

> <PUBCHEM_COMPOUND_CID>
67472795

> <PUBCHEM_HEAVY_ATOM_COUNT>
53

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <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>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <chiral flag>
1

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1190

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
21

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/vAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABAAAAHgAQCAAADTzhmAYyCIPABgCIAiHSGAACAAAgAAAIiIGIAIgKYDaAkTGVYAAmtgCYiAec2OKOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methyl-butanoyl]amino]-3-methyl-butanoyl]-methyl-amino]-3-methoxy-5-methyl-heptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-propanoyl]amino]-3-phenyl-propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methyl-1-oxobutyl]amino]-3-methyl-1-oxobutyl]-methylamino]-3-methoxy-5-methyl-1-oxoheptyl]-2-pyrrolidinyl]-3-methoxy-2-methyl-1-oxopropyl]amino]-3-phenylpropanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-[[(2<I>R</I>,3<I>R</I>)-3-[(2<I>S</I>)-1-[(3<I>R</I>,4<I>S</I>,5<I>S</I>)-4-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methyl-butanoyl]amino]-3-methyl-butanoyl]-methyl-amino]-3-methoxy-5-methyl-heptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-propanoyl]amino]-3-phenyl-propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methyl-butanoyl]amino]-3-methyl-butanoyl]-methyl-amino]-3-methoxy-5-methyl-heptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-propanoyl]amino]-3-phenyl-propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C40H67N5O8/c1-13-26(6)35(44(10)39(49)33(24(2)3)42-38(48)34(25(4)5)43(8)9)31(52-11)23-32(46)45-21-17-20-30(45)36(53-12)27(7)37(47)41-29(40(50)51)22-28-18-15-14-16-19-28/h14-16,18-19,24-27,29-31,33-36H,13,17,20-23H2,1-12H3,(H,41,47)(H,42,48)(H,50,51)/t26-,27+,29-,30-,31+,33-,34-,35-,36+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LGNCNVVZCUVPOT-FUVGGWJZSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
745.49896411

> <PUBCHEM_MOLECULAR_FORMULA>
C40H67N5O8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)C(C(CC(=O)N1CCCC1C(C(C)C(=O)NC(CC2=CC=CC=C2)C(=O)O)OC)OC)N(C)C(=O)C(C(C)C)NC(=O)C(C(C)C)N(C)C

> <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](CC2=CC=CC=C2)C(=O)O)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)C

> <PUBCHEM_CACTVS_TPSA>
158

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
745.49896411

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_BONDANNOTATIONS>
16  1  6
20  10  6
35  11  6
30  12  5
39  13  6
14  54  5
19  25  6
21  2  6
24  28  5
44  49  8
44  50  8
49  51  8
50  52  8
51  53  8
52  53  8

> <PUBCHEM_MOLECULAR_WEIGHT>
746

$$$$
