Duostatin 5.2
                    3D
 Structure written by MMmdl.
124125  0  0  1  0            999 V2000
   11.7256    0.0662    0.4344 O   0  0  0  0  0  0
    7.6333   -0.3827   -1.0236 O   0  0  0  0  0  0
    9.8729   -0.8347    0.4470 O   0  0  0  0  0  0
   12.1559    2.2324   -1.2062 O   0  0  0  0  0  0
    5.0792    0.6472   -2.1236 O   0  0  0  0  0  0
    5.9684    4.4264    0.7473 O   0  0  0  0  0  0
    9.6773    0.2978    2.4089 N   0  0  0  0  0  0
    5.1866    0.3432    0.1032 N   0  0  0  0  0  0
   12.6959    3.9583    0.1326 N   0  0  0  0  0  0
    5.3548    3.4439   -1.1816 N   0  0  0  0  0  0
    6.4795    6.6106   -1.1900 N   0  0  0  0  0  0
   11.5569    5.9240   -1.5558 N   0  0  0  0  0  0
   10.9229    6.9471   -1.7846 N   0  3  0  0  0  0
   17.2066   -0.3347    0.5343 N   0  0  0  0  0  0
   10.4486    7.9686   -1.9512 N   0  5  0  0  0  0
   11.1121    0.4526    2.6724 C   0  0  2  0  0  0
   11.1327    1.4427    3.8355 C   0  0  0  0  0  0
   11.8695    0.9559    1.4795 C   0  0  2  0  0  0
    9.8145    1.2004    4.5584 C   0  0  0  0  0  0
    8.8215    0.8906    3.4395 C   0  0  0  0  0  0
   11.3303    2.2955    1.0736 C   0  0  2  0  0  0
    5.6733   -1.0333    0.1032 C   0  0  2  0  0  0
    9.1733   -0.3262    1.3279 C   0  0  0  0  0  0
    7.1733   -1.0333    0.1032 C   0  0  2  0  0  0
    7.6733   -0.3262    1.3279 C   0  0  0  0  0  0
    5.1733   -1.7404   -1.1216 C   0  0  2  0  0  0
    9.8773    2.1648    0.7246 C   0  0  0  0  0  0
   12.0877    2.7988   -0.1193 C   0  0  0  0  0  0
    3.6733   -1.7404   -1.1216 C   0  0  0  0  0  0
    5.6733   -3.1546   -1.1216 C   0  0  0  0  0  0
    4.9286    1.0732   -0.9823 C   0  0  0  0  0  0
    4.4427    2.4474   -0.6278 C   0  0  2  0  0  0
    5.0282    0.7914    1.4836 C   0  0  0  0  0  0
   12.1878   -1.2094    0.6865 C   0  0  0  0  0  0
    3.1733   -2.4475    0.1032 C   0  0  0  0  0  0
    3.0704    2.6547   -1.1967 C   0  0  0  0  0  0
   13.5120    4.7111   -0.8155 C   0  0  2  0  0  0
    7.0698    0.8559   -1.2528 C   0  0  0  0  0  0
   14.9018    4.8597   -0.2711 C   0  0  0  0  0  0
    2.1333    1.6309   -0.6278 C   0  0  0  0  0  0
    3.1209    2.5118   -2.6890 C   0  0  0  0  0  0
   12.9096    6.0687   -1.0259 C   0  0  0  0  0  0
    6.8843    5.2176   -1.3547 C   0  0  2  0  0  0
    6.0394    4.3441   -0.4753 C   0  0  0  0  0  0
    8.3266    5.0673   -0.9711 C   0  0  0  0  0  0
   15.5041    3.5022   -0.0606 C   0  0  0  0  0  0
    8.7425    3.6361   -1.1402 C   0  0  0  0  0  0
    8.5082    5.4748    0.4611 C   0  0  0  0  0  0
   15.3462    2.8532    1.1582 C   0  0  0  0  0  0
   16.2202    2.8934   -1.0844 C   0  0  0  0  0  0
    7.3015    7.4614   -2.0456 C   0  0  0  0  0  0
    5.0752    6.7573   -1.5616 C   0  0  0  0  0  0
   15.9043    1.5954    1.3532 C   0  0  0  0  0  0
   16.7783    1.6356   -0.8894 C   0  0  0  0  0  0
   16.6204    0.9866    0.3294 C   0  0  0  0  0  0
   12.6664    4.4576    1.0101 H   0  0  0  0  0  0
    5.3834    3.3414   -2.1859 H   0  0  0  0  0  0
   17.7399   -0.7880   -0.2282 H   0  0  0  0  0  0
   17.0891   -0.8181    1.4419 H   0  0  0  0  0  0
   11.5382   -0.5077    2.9706 H   0  0  0  0  0  0
   11.1657    2.4638    3.4498 H   0  0  0  0  0  0
   12.0017    1.3102    4.4819 H   0  0  0  0  0  0
   12.9253    1.0508    1.7330 H   0  0  0  0  0  0
    9.5041    2.0493    5.1698 H   0  0  0  0  0  0
    9.9048    0.3372    5.2212 H   0  0  0  0  0  0
    8.0236    0.2212    3.7696 H   0  0  0  0  0  0
    8.3670    1.8093    3.0619 H   0  0  0  0  0  0
   11.4439    2.9981    1.8991 H   0  0  0  0  0  0
    5.3100   -1.5471    0.9932 H   0  0  0  0  0  0
    7.5366   -2.0609    0.1032 H   0  0  0  0  0  0
    7.3100    0.7015    1.3279 H   0  0  0  0  0  0
    7.3100   -0.8400    2.2179 H   0  0  0  0  0  0
    5.5366   -1.2266   -2.0115 H   0  0  0  0  0  0
    9.4855    3.1382    0.4297 H   0  0  0  0  0  0
    9.7637    1.4621   -0.1009 H   0  0  0  0  0  0
    9.3269    1.7991    1.5915 H   0  0  0  0  0  0
    3.3100   -2.2542   -2.0115 H   0  0  0  0  0  0
    3.3100   -0.7127   -1.1216 H   0  0  0  0  0  0
    5.3100   -3.6684   -0.2316 H   0  0  0  0  0  0
    5.3100   -3.6684   -2.0115 H   0  0  0  0  0  0
    6.7633   -3.1546   -1.1216 H   0  0  0  0  0  0
    4.4060    2.5512    0.4566 H   0  0  0  0  0  0
    4.6649    1.8190    1.4926 H   0  0  0  0  0  0
    4.3116    0.1482    1.9945 H   0  0  0  0  0  0
    5.9898    0.7415    1.9945 H   0  0  0  0  0  0
   12.0307   -1.8333   -0.1934 H   0  0  0  0  0  0
   13.2519   -1.1709    0.9194 H   0  0  0  0  0  0
   11.6457   -1.6316    1.5327 H   0  0  0  0  0  0
    2.0833   -2.4475    0.1032 H   0  0  0  0  0  0
    3.5366   -3.4752    0.1032 H   0  0  0  0  0  0
    3.5366   -1.9337    0.9932 H   0  0  0  0  0  0
    2.7173    3.6533   -0.9391 H   0  0  0  0  0  0
   13.5490    4.1787   -1.7659 H   0  0  0  0  0  0
    7.4950    1.2864   -2.1594 H   0  0  0  0  0  0
    5.9918    0.7480   -1.3729 H   0  0  0  0  0  0
    7.2773    1.5116   -0.4072 H   0  0  0  0  0  0
   14.8647    5.3921    0.6793 H   0  0  0  0  0  0
   15.5111    5.4218   -0.9789 H   0  0  0  0  0  0
    2.4864    0.6323   -0.8854 H   0  0  0  0  0  0
    2.0966    1.7347    0.4566 H   0  0  0  0  0  0
    1.1361    1.7816   -1.0412 H   0  0  0  0  0  0
    3.4739    1.5132   -2.9466 H   0  0  0  0  0  0
    2.1237    2.6625   -3.1025 H   0  0  0  0  0  0
    3.8018    3.2558   -3.1025 H   0  0  0  0  0  0
   12.8726    6.6010   -0.0755 H   0  0  0  0  0  0
   13.5189    6.6307   -1.7337 H   0  0  0  0  0  0
    6.7524    4.9215   -2.3953 H   0  0  0  0  0  0
    8.9406    5.7020   -1.6100 H   0  0  0  0  0  0
    8.1285    3.0013   -0.5013 H   0  0  0  0  0  0
    8.6106    3.3400   -2.1809 H   0  0  0  0  0  0
    9.7906    3.5269   -0.8615 H   0  0  0  0  0  0
    7.8942    4.8400    1.1001 H   0  0  0  0  0  0
    9.5563    5.3656    0.7398 H   0  0  0  0  0  0
    8.2060    6.5148    0.5840 H   0  0  0  0  0  0
   14.7886    3.3272    1.9553 H   0  0  0  0  0  0
   16.3432    3.3986   -2.0333 H   0  0  0  0  0  0
    6.9989    8.5013   -1.9223 H   0  0  0  0  0  0
    8.3496    7.3525   -1.7670 H   0  0  0  0  0  0
    7.1696    7.1656   -3.0864 H   0  0  0  0  0  0
    4.7736    7.7975   -1.4385 H   0  0  0  0  0  0
    4.9419    6.4610   -2.6021 H   0  0  0  0  0  0
    4.4619    6.1229   -0.9217 H   0  0  0  0  0  0
   15.7813    1.0902    2.3021 H   0  0  0  0  0  0
   17.3359    1.1615   -1.6865 H   0  0  0  0  0  0
  1 18  1  0  0  0
  1 34  1  0  0  0
  2 24  1  0  0  0
  2 38  1  0  0  0
  3 23  2  0  0  0
  4 28  2  0  0  0
  5 31  2  0  0  0
  6 44  2  0  0  0
  7 16  1  0  0  0
  7 20  1  0  0  0
  7 23  1  0  0  0
  8 22  1  0  0  0
  8 31  1  0  0  0
  8 33  1  0  0  0
  9 28  1  0  0  0
  9 37  1  0  0  0
  9 56  1  0  0  0
 10 32  1  0  0  0
 10 44  1  0  0  0
 10 57  1  0  0  0
 11 43  1  0  0  0
 11 51  1  0  0  0
 11 52  1  0  0  0
 12 13  2  0  0  0
 12 42  1  0  0  0
 13 15  2  0  0  0
 14 55  1  0  0  0
 14 58  1  0  0  0
 14 59  1  0  0  0
 16 17  1  0  0  0
 16 18  1  0  0  0
 16 60  1  0  0  0
 17 19  1  0  0  0
 17 61  1  0  0  0
 17 62  1  0  0  0
 18 21  1  0  0  0
 18 63  1  0  0  0
 19 20  1  0  0  0
 19 64  1  0  0  0
 19 65  1  0  0  0
 20 66  1  0  0  0
 20 67  1  0  0  0
 21 27  1  0  0  0
 21 28  1  0  0  0
 21 68  1  0  0  0
 22 24  1  0  0  0
 22 26  1  0  0  0
 22 69  1  0  0  0
 23 25  1  0  0  0
 24 25  1  0  0  0
 24 70  1  0  0  0
 25 71  1  0  0  0
 25 72  1  0  0  0
 26 29  1  0  0  0
 26 30  1  0  0  0
 26 73  1  0  0  0
 27 74  1  0  0  0
 27 75  1  0  0  0
 27 76  1  0  0  0
 29 35  1  0  0  0
 29 77  1  0  0  0
 29 78  1  0  0  0
 30 79  1  0  0  0
 30 80  1  0  0  0
 30 81  1  0  0  0
 31 32  1  0  0  0
 32 36  1  0  0  0
 32 82  1  0  0  0
 33 83  1  0  0  0
 33 84  1  0  0  0
 33 85  1  0  0  0
 34 86  1  0  0  0
 34 87  1  0  0  0
 34 88  1  0  0  0
 35 89  1  0  0  0
 35 90  1  0  0  0
 35 91  1  0  0  0
 36 40  1  0  0  0
 36 41  1  0  0  0
 36 92  1  0  0  0
 37 39  1  0  0  0
 37 42  1  0  0  0
 37 93  1  0  0  0
 38 94  1  0  0  0
 38 95  1  0  0  0
 38 96  1  0  0  0
 39 46  1  0  0  0
 39 97  1  0  0  0
 39 98  1  0  0  0
 40 99  1  0  0  0
 40100  1  0  0  0
 40101  1  0  0  0
 41102  1  0  0  0
 41103  1  0  0  0
 41104  1  0  0  0
 42105  1  0  0  0
 42106  1  0  0  0
 43 44  1  0  0  0
 43 45  1  0  0  0
 43107  1  0  0  0
 45 47  1  0  0  0
 45 48  1  0  0  0
 45108  1  0  0  0
 46 49  2  0  0  0
 46 50  1  0  0  0
 47109  1  0  0  0
 47110  1  0  0  0
 47111  1  0  0  0
 48112  1  0  0  0
 48113  1  0  0  0
 48114  1  0  0  0
 49 53  1  0  0  0
 49115  1  0  0  0
 50 54  2  0  0  0
 50116  1  0  0  0
 51117  1  0  0  0
 51118  1  0  0  0
 51119  1  0  0  0
 52120  1  0  0  0
 52121  1  0  0  0
 52122  1  0  0  0
 53 55  2  0  0  0
 53123  1  0  0  0
 54 55  1  0  0  0
 54124  1  0  0  0
M  CHG  2  13   1  15  -1
M  END
> <s_m_entry_id>
6

> <s_m_entry_name>
duostatin 5.2.1

> <PUBCHEM_COMPOUND_CID>
138320017

> <PUBCHEM_HEAVY_ATOM_COUNT>
55

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <chiral flag>
1

> <version>
0

> <s_m_Source_Path>
D:\Downloads\ADC_temp

> <s_m_Source_File>
duostatin 5.2.sdf

> <i_m_Source_File_Index>
1

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1270

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
22

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/+AAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABAAAAHgAYAAAADTzhmAYywIPABACKAiVSUACCAAAgAgAIiIGIZIgKYDaAkbGVIABmtgCYyAecmMKOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-N-[(1S,2R)-4-[(2S)-2-[(1R,2R)-3-[[(1S)-1-[(4-aminophenyl)methyl]-2-azido-ethyl]amino]-1-methoxy-2-methyl-3-oxo-propyl]pyrrolidin-1-yl]-2-methoxy-1-[(1S)-1-methylpropyl]-4-oxo-butyl]-2-[[(2S)-2-(dimethylamino)-3-methyl-butanoyl]amino]-N,3-dimethyl-butanamide

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(4-aminophenyl)-3-azidopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]-1-pyrrolidinyl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methyl-1-oxobutyl]amino]-N,3-dimethylbutanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-<I>N</I>-[(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-[[(2<I>S</I>)-1-(4-aminophenyl)-3-azidopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2<I>S</I>)-2-(dimethylamino)-3-methylbutanoyl]amino]-<I>N</I>,3-dimethylbutanamide

> <PUBCHEM_IUPAC_NAME>
(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(4-aminophenyl)-3-azidopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(4-aminophenyl)-3-azido-propan-2-yl]amino]-1-methoxy-2-methyl-3-oxidanylidene-propyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxidanylidene-heptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methyl-butanoyl]amino]-N,3-dimethyl-butanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-N-[(1S,2R)-4-[(2S)-2-[(1R,2R)-3-[[(1S)-1-(4-aminobenzyl)-2-azido-ethyl]amino]-3-keto-1-methoxy-2-methyl-propyl]pyrrolidino]-4-keto-2-methoxy-1-[(1S)-1-methylpropyl]butyl]-2-[[(2S)-2-(dimethylamino)-3-methyl-butanoyl]amino]-N,3-dimethyl-butyramide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C40H69N9O6/c1-13-26(6)36(48(10)40(53)34(24(2)3)45-39(52)35(25(4)5)47(8)9)32(54-11)22-33(50)49-20-14-15-31(49)37(55-12)27(7)38(51)44-30(23-43-46-42)21-28-16-18-29(41)19-17-28/h16-19,24-27,30-32,34-37H,13-15,20-23,41H2,1-12H3,(H,44,51)(H,45,52)/t26-,27+,30-,31-,32+,34-,35-,36-,37+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QIHHTRNUHMRKQK-MNFMTBGBSA-N

> <PUBCHEM_XLOGP3_AA>
5.5

> <PUBCHEM_EXACT_MASS>
771.53708095

> <PUBCHEM_MOLECULAR_FORMULA>
C40H69N9O6

> <PUBCHEM_MOLECULAR_WEIGHT>
772

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)C(C(CC(=O)N1CCCC1C(C(C)C(=O)NC(CC2=CC=C(C=C2)N)CN=[N+]=[N-])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=C(C=C2)N)CN=[N+]=[N-])OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)C

> <PUBCHEM_CACTVS_TPSA>
161

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
771.53708095

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_BONDANNOTATIONS>
18  1  6
32  10  5
43  11  6
16  56  5
24  2  6
21  27  6
26  30  5
46  49  8
46  50  8
49  53  8
50  54  8
53  55  8
54  55  8
22  8  6
37  9  6

$$$$
