71571532
  -OEChem-05032419082D

 79 80  0     1  0  0  0  0  0999 V2000
   10.3312   -3.5950    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.9050    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690   -0.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -2.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -3.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.0950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350   -0.5950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8671   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.9050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776   -0.7027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791   -0.0124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244   -1.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230   -2.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791   -2.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776   -1.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025   -2.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2656    1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9230    0.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909   -0.0124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924   -0.7027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796    0.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810    1.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1225    0.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -0.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2097    2.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8112    2.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0666    0.4301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8637    0.4301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681   -0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7341    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7341   -1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6002   -3.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 42  2  0  0  0  0
  2 29  1  0  0  0  0
  2 70  1  0  0  0  0
  3 29  2  0  0  0  0
  4 33  1  0  0  0  0
  4 71  1  0  0  0  0
  5 34  1  0  0  0  0
  5 72  1  0  0  0  0
  6 33  2  0  0  0  0
  7 34  2  0  0  0  0
  8 37  1  0  0  0  0
  8 75  1  0  0  0  0
  9 38  1  0  0  0  0
  9 76  1  0  0  0  0
 10 37  2  0  0  0  0
 11 38  2  0  0  0  0
 17 12  1  1  0  0  0
 12 23  1  0  0  0  0
 12 25  1  0  0  0  0
 18 13  1  6  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 24 14  1  6  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 77  1  0  0  0  0
 16 42  1  0  0  0  0
 16 78  1  0  0  0  0
 16 79  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 43  1  0  0  0  0
 18 20  1  0  0  0  0
 18 44  1  0  0  0  0
 19 21  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 22  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 22  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 24  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 24 28  1  0  0  0  0
 24 55  1  0  0  0  0
 25 29  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
 26 33  1  0  0  0  0
 26 58  1  0  0  0  0
 26 59  1  0  0  0  0
 27 34  1  0  0  0  0
 27 60  1  0  0  0  0
 27 61  1  0  0  0  0
 28 32  1  0  0  0  0
 28 62  1  0  0  0  0
 28 63  1  0  0  0  0
 30 37  1  0  0  0  0
 30 64  1  0  0  0  0
 30 65  1  0  0  0  0
 31 38  1  0  0  0  0
 31 66  1  0  0  0  0
 31 67  1  0  0  0  0
 32 35  2  0  0  0  0
 32 36  1  0  0  0  0
 35 39  1  0  0  0  0
 35 68  1  0  0  0  0
 36 40  2  0  0  0  0
 36 69  1  0  0  0  0
 39 41  2  0  0  0  0
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 40 41  1  0  0  0  0
 40 74  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71571532

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
945

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
14

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
18

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7vABAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABAAAAHgQQCAAADCjBmAQxyIPAAgCMAiTSSACCAAAhAgkIiACIZIiKYCLAkbGUIAhgkALYyCcQgIAOCAAAAAAAAAAQAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[[(2R)-2-[bis(carboxymethyl)amino]-3-[4-(carbamothioylamino)phenyl]propyl]-[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]amino]acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[(2R)-2-[bis(carboxymethyl)amino]-3-[4-(carbamothioylamino)phenyl]propyl]-[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]amino]acetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[[(2<I>R</I>)-2-[bis(carboxymethyl)amino]-3-[4-(carbamothioylamino)phenyl]propyl]-[(1<I>S</I>,2<I>S</I>)-2-[bis(carboxymethyl)amino]cyclohexyl]amino]acetic acid

> <PUBCHEM_IUPAC_NAME>
2-[[(2R)-2-[bis(carboxymethyl)amino]-3-[4-(carbamothioylamino)phenyl]propyl]-[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]amino]acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[[(2R)-2-[bis(2-hydroxy-2-oxoethyl)amino]-3-[4-(carbamothioylamino)phenyl]propyl]-[(1S,2S)-2-[bis(2-hydroxy-2-oxoethyl)amino]cyclohexyl]amino]ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[(2R)-2-[bis(carboxymethyl)amino]-3-(4-thioureidophenyl)propyl]amino]acetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H37N5O10S/c27-26(42)28-17-7-5-16(6-8-17)9-18(29(11-21(32)33)12-22(34)35)10-30(13-23(36)37)19-3-1-2-4-20(19)31(14-24(38)39)15-25(40)41/h5-8,18-20H,1-4,9-15H2,(H,32,33)(H,34,35)(H,36,37)(H,38,39)(H,40,41)(H3,27,28,42)/t18-,19+,20+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CFXNVIPCBWXPLJ-AABGKKOBSA-N

> <PUBCHEM_XLOGP3_AA>
-6

> <PUBCHEM_EXACT_MASS>
611.22611357

> <PUBCHEM_MOLECULAR_FORMULA>
C26H37N5O10S

> <PUBCHEM_MOLECULAR_WEIGHT>
611.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC(C(C1)N(CC(CC2=CC=C(C=C2)NC(=S)N)N(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC[C@@H]([C@H](C1)N(C[C@@H](CC2=CC=C(C=C2)NC(=S)N)N(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O

> <PUBCHEM_CACTVS_TPSA>
266

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
611.22611357

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
42

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
17  12  5
18  13  6
24  14  6
32  35  8
32  36  8
35  39  8
36  40  8
39  41  8
40  41  8

$$$$