4D5-AF (CUAAC)
     RDKit          2D

 67 68  0  0  1  0  0  0  0  0999 V2000
   -0.0560   -2.0665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5183   -2.9095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0967   -1.9682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4368   -1.8120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6662    1.0564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7791    5.4790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2591   -3.0666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4060   -5.6605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7012    0.5996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0877    0.1151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2639   -3.2362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1747    2.9113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1397    3.3681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2029    0.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3287    1.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6194   -0.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8410    2.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0955    2.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1170   -0.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5443   -1.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0618   -1.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6402   -0.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1227   -0.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4833   -2.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7923    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9399   -3.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9392   -1.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9658   -2.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1487    1.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6921    2.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5702    0.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7663   -3.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7531    3.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8789   -5.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0862   -4.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4574   -4.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2966    5.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2706    3.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2006    4.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7181    4.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4108   -5.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7441    5.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5838   -4.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9132   -5.9150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2266    6.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8050    7.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6222    3.5965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5962    1.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2379   -7.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0910   -4.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2597   -7.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4066   -4.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0820   -6.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7567   -2.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4320   -1.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9296   -1.5575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6050   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1026   -0.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7779    1.2060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2755    1.2909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9508    2.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4484    2.7151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1238    4.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6214    4.1393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2967    5.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9721    6.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3015    5.3090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0
  1 32  1  0
  2 21  1  0
  2 36  1  0
  3 22  2  0
  4 27  2  0
  5 29  2  0
  6 40  2  0
  7 43  1  0
  7 54  1  0
  8 43  2  0
  9 14  1  0
  9 18  1  0
  9 22  1  0
 10 20  1  0
 10 29  1  0
 10 31  1  0
 11 27  1  0
 11 35  1  0
 12 30  1  0
 12 40  1  0
 13 39  1  0
 13 47  1  0
 13 48  1  0
 14 15  1  0
 14 16  1  0
 15 17  1  0
 16 19  1  0
 17 18  1  0
 19 25  1  0
 19 27  1  0
 20 21  1  0
 20 24  1  0
 21 23  1  0
 22 23  1  0
 24 26  1  0
 24 28  1  0
 26 34  1  0
 29 30  1  0
 30 33  1  0
 33 37  1  0
 33 38  1  0
 35 41  1  0
 35 43  1  0
 39 40  1  0
 39 42  1  0
 41 44  1  0
 42 45  1  0
 42 46  1  0
 44 49  2  0
 44 50  1  0
 49 51  1  0
 50 52  2  0
 51 53  2  0
 52 53  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 63 67  2  0
 64 65  1  0
 65 66  3  0
M  END
>  <s_m_entry_id>  (1) 
17

>  <s_m_entry_name>  (1) 
Auristatin_F.1

>  <chiral flag>  (1) 
1

>  <version>  (1) 
0

>  <s_m_Source_Path>  (1) 
D:\Project\ADC\payload

>  <s_m_Source_File>  (1) 
Auristatin_F.sdf

>  <i_m_Source_File_Index>  (1) 
1

>  <PUBCHEM_COMPOUND_CID>  (1) 
67472795

>  <PUBCHEM_HEAVY_ATOM_COUNT>  (1) 
53

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>  (1) 
9

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>  (1) 
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>  (1) 
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>  (1) 
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>  (1) 
0

>  <PUBCHEM_COMPONENT_COUNT>  (1) 
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>  (1) 
4

>  <PUBCHEM_COORDINATE_TYPE>  (1) 
1
5
255

>  <PUBCHEM_COMPOUND_CANONICALIZED>  (1) 
1

>  <PUBCHEM_CACTVS_COMPLEXITY>  (1) 
1190

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>  (1) 
9

>  <PUBCHEM_CACTVS_HBOND_DONOR>  (1) 
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>  (1) 
21

>  <PUBCHEM_CACTVS_SUBSKEYS>  (1) 
AAADcfB/vAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABAAAAHgAQCAAADTzhmAYyCIPABgCIAiHSGAACAAAgAAAIiIGIAIgKYDaAkTGVYAAmtgCYiAec2OKOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>  (1) 
(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>  (1) 
(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>  (1) 
(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>  (1) 
(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>  (1) 
(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>  (1) 
(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>  (1) 
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>  (1) 
LGNCNVVZCUVPOT-FUVGGWJZSA-N

>  <PUBCHEM_XLOGP3_AA>  (1) 
2.6

>  <PUBCHEM_EXACT_MASS>  (1) 
745.49896411

>  <PUBCHEM_MOLECULAR_FORMULA>  (1) 
C40H67N5O8

>  <PUBCHEM_OPENEYE_CAN_SMILES>  (1) 
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>  (1) 
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>  (1) 
158

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>  (1) 
745.49896411

>  <PUBCHEM_TOTAL_CHARGE>  (1) 
0

>  <PUBCHEM_BONDANNOTATIONS>  (1) 
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>  (1) 
746

$$$$
