70617527
  -OEChem-04262408522D

 64 65  0     1  0  0  0  0  0999 V2000
    5.8946    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1472    7.7746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7470    9.8819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7506    7.6490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0182    9.0120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7291    7.8552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5966   11.3254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7935    7.2366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3934    9.3438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    3.3136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1722    5.3355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5259    5.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5044    6.0798    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2152    4.9231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1042    8.1871    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2690    4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3719    9.5500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8150    7.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7988    4.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6825   10.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0827    8.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4364    8.9314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6610   10.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0397    8.8057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    3.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9717   11.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3289    9.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9502   11.8635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3074   10.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6181   11.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6861    8.2677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5053    6.4933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9120    5.9610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3118    5.4905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5183    7.7256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1793    8.9607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2076    6.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4188    4.1184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6620   11.1202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0687   10.5879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9793    9.8053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4078    2.7243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8894    9.2234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0538    8.4435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.7384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7789    5.4634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9796    4.7462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.4984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5576   12.1188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1363    9.3732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3330   10.3434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1428   12.4528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7215    9.7072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2246    7.8536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1001    7.8062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1475    8.6817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7892   11.9148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8946    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 64  1  0  0  0  0
  2 18  2  0  0  0  0
  3 23  1  0  0  0  0
  3 57  1  0  0  0  0
  4 22  2  0  0  0  0
  5 27  1  0  0  0  0
  5 35  1  0  0  0  0
  6 27  2  0  0  0  0
  7 34  1  0  0  0  0
  7 63  1  0  0  0  0
 15  8  1  1  0  0  0
  8 18  1  0  0  0  0
  8 41  1  0  0  0  0
 17  9  1  1  0  0  0
  9 22  1  0  0  0  0
  9 45  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 46  1  0  0  0  0
 13 11  1  1  0  0  0
 11 50  1  0  0  0  0
 11 51  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 18  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  2  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 39  1  0  0  0  0
 16 19  1  0  0  0  0
 16 24  2  0  0  0  0
 17 21  1  0  0  0  0
 17 27  1  0  0  0  0
 17 40  1  0  0  0  0
 19 26  2  0  0  0  0
 20 42  1  0  0  0  0
 21 25  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 28  1  0  0  0  0
 24 49  1  0  0  0  0
 25 30  2  0  0  0  0
 25 31  1  0  0  0  0
 26 29  1  0  0  0  0
 26 52  1  0  0  0  0
 28 29  2  0  0  0  0
 28 53  1  0  0  0  0
 29 54  1  0  0  0  0
 30 32  1  0  0  0  0
 30 55  1  0  0  0  0
 31 33  2  0  0  0  0
 31 56  1  0  0  0  0
 32 34  2  0  0  0  0
 32 58  1  0  0  0  0
 33 34  1  0  0  0  0
 33 59  1  0  0  0  0
 35 60  1  0  0  0  0
 35 61  1  0  0  0  0
 35 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70617527

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
699

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAEAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgAQCAAADCzhngY+zvLJlgCoAzX3XACCgCAxIiAI2aG+bJgKdvbCkbOVcAhm9hHY2AeYyeCOoAAAAAACAABAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-(4-hydroxyphenyl)propanoate;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)-1-oxopropyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-(4-hydroxyphenyl)propanoic acid methyl ester;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl (2<I>S</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-amino-3-(1<I>H</I>-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoate;hydrochloride

> <PUBCHEM_IUPAC_NAME>
methyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoate;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl (2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-(1H-indol-3-yl)propanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-(4-hydroxyphenyl)propanoate;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-(4-hydroxyphenyl)propionic acid methyl ester;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H28N4O6.ClH/c1-34-24(33)20(10-14-6-8-16(30)9-7-14)27-23(32)21(13-29)28-22(31)18(25)11-15-12-26-19-5-3-2-4-17(15)19;/h2-9,12,18,20-21,26,29-30H,10-11,13,25H2,1H3,(H,27,32)(H,28,31);1H/t18-,20-,21-;/m0./s1

> <PUBCHEM_IUPAC_INCHIKEY>
WUICYBKSTSZAMZ-PSLBYKFTSA-N

> <PUBCHEM_EXACT_MASS>
504.1775624

> <PUBCHEM_MOLECULAR_FORMULA>
C24H29ClN4O6

> <PUBCHEM_MOLECULAR_WEIGHT>
505.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(CO)NC(=O)C(CC2=CNC3=CC=CC=C32)N.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)N.Cl

> <PUBCHEM_CACTVS_TPSA>
167

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
504.1775624

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  19  8
10  20  8
13  11  5
14  16  8
14  20  8
16  19  8
16  24  8
19  26  8
24  28  8
25  30  8
25  31  8
26  29  8
28  29  8
30  32  8
31  33  8
32  34  8
33  34  8
15  8  5
17  9  5

$$$$