Mrv1652306031608522D          

 43 43  0  0  1  0            999 V2000
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   -3.7789   -0.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8346    3.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2471    2.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0277    3.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020    2.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0273   -2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9396   -2.4448    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6074    0.0183    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4875    2.4777    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4142   -1.6800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6951    2.1421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9165    2.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7681   -1.6378    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8228    0.2732    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8666    1.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9835   -1.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2097   -0.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2269    2.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5858   -0.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875    3.3027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3704   -1.9349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6512    1.0802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3812   -1.0858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9414    2.4777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7243   -2.6997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2205    0.5703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6309    2.0652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9165    3.3027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2535    0.7831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8120   -0.5759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4250   -0.0239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2269    1.2402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3704   -0.6181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0273   -0.3210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8558   -3.0390    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1550   -2.1899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9943   -0.5338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875    1.6527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1989   -1.4250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4920    1.9286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5527   -1.8928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4359    0.8252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  8  1  1  0  0  0  0
  9  2  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  4  1  0  0  0  0
 13  6  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 12 16  1  6  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 10  1  0  0  0  0
 20 11  1  0  0  0  0
 10 21  1  6  0  0  0
 11 22  1  1  0  0  0
 22 17  2  0  0  0  0
 15 23  1  6  0  0  0
 23 16  2  0  0  0  0
 14 24  1  6  0  0  0
 24 18  2  0  0  0  0
 25  5  1  0  0  0  0
 25 12  1  0  0  0  0
 25 19  1  0  0  0  0
  8 26  1  6  0  0  0
  9 27  1  6  0  0  0
 28 13  2  0  0  0  0
 29 13  1  0  0  0  0
 16 30  1  4  0  0  0
 17 31  1  4  0  0  0
 18 32  1  4  0  0  0
 33 19  2  0  0  0  0
 34 20  2  0  0  0  0
 35 20  1  0  0  0  0
 36  7  1  0  0  0  0
  8 37  1  6  0  0  0
  9 38  1  6  0  0  0
 10 39  1  6  0  0  0
 11 40  1  1  0  0  0
 12 41  1  1  0  0  0
 14 42  1  1  0  0  0
 15 43  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM045152

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@](C)(O)[C@]([H])(N=C(O)[C@@]([H])(N=C(O)[C@]1([H])CCCN1C(=O)[C@@]([H])(N)CC(O)=O)[C@@]([H])(C)O)C(O)=N[C@@]([H])(CS)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H33N5O10S/c1-8(26)14(17(31)22-11(7-36)20(34)35)24-18(32)15(9(2)27)23-16(30)12-4-3-5-25(12)19(33)10(21)6-13(28)29/h8-12,14-15,26-27,36H,3-7,21H2,1-2H3,(H,22,31)(H,23,30)(H,24,32)(H,28,29)(H,34,35)/t8-,9-,10+,11+,12+,14+,15+/m1/s1

> <INCHI_KEY>
DJRLMTLXVQIWHS-GXCOCDIDSA-N

> <FORMULA>
C20H33N5O10S

> <MOLECULAR_WEIGHT>
535.57

> <EXACT_MASS>
535.194813457

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
52.29553934949522

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-3-amino-4-[(2S)-2-{[(1S,2R)-1-{[(1S,2R)-1-{[(1R)-1-carboxy-2-sulfanylethyl]-C-hydroxycarbonimidoyl}-2-hydroxypropyl]-C-hydroxycarbonimidoyl}-2-hydroxypropyl]-C-hydroxycarbonimidoyl}pyrrolidin-1-yl]-4-oxobutanoic acid

> <ALOGPS_LOGP>
-1.87

> <JCHEM_LOGP>
-4.440170238093875

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.1834247462368035

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6692294554271783

> <JCHEM_PKA_STRONGEST_BASIC>
8.507921193825586

> <JCHEM_POLAR_SURFACE_AREA>
259.15999999999997

> <JCHEM_REFRACTIVITY>
124.62779999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.93e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-amino-4-[(2S)-2-{[(1S,2R)-1-{[(1S,2R)-1-{[(1R)-1-carboxy-2-sulfanylethyl]-C-hydroxycarbonimidoyl}-2-hydroxypropyl]-C-hydroxycarbonimidoyl}-2-hydroxypropyl]-C-hydroxycarbonimidoyl}pyrrolidin-1-yl]-4-oxobutanoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
DPTTC

$$$$