Mrv1652306031606482D          

 37 37  0  0  1  0            999 V2000
   -4.2010    9.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9155    9.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4865    9.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6300    9.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7721    9.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3444    9.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0576    9.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0589    9.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3431    9.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7734    9.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6287    9.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4878    9.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0858    9.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2023    9.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5148    7.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5312    3.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3562    3.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2292    6.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5148    8.1118    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8003    9.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2763    4.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6111    4.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9168    9.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2292    6.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2292    8.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003    8.5243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9437    4.8118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5148    9.7618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4916    4.5818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958    4.5818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6313    9.3493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9168   10.5868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5148    5.6368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2292    9.3493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9437    8.1118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9437    5.6368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2292    7.6993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 17 16  1  0  0  0  0
 18 15  1  0  0  0  0
 19 15  1  0  0  0  0
 20 13  1  0  0  0  0
 21 16  1  0  0  0  0
 22 17  1  0  0  0  0
 23 14  1  0  0  0  0
 24 18  1  0  0  0  0
 25 19  1  0  0  0  0
 19 26  1  1  0  0  0
 26 20  2  0  0  0  0
 27 21  1  0  0  0  0
 27 22  1  0  0  0  0
 20 28  1  4  0  0  0
 29 21  2  0  0  0  0
 30 22  2  0  0  0  0
 31 23  2  0  0  0  0
 32 23  1  0  0  0  0
 33 24  2  0  0  0  0
 34 25  2  0  0  0  0
 35 25  1  0  0  0  0
 36 24  1  0  0  0  0
 36 27  1  0  0  0  0
 19 37  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM043316

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@](CCC(=O)ON1C(=O)CCC1=O)(N=C(O)CCCCCCCCCCCCCCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H40N2O9/c28-20(13-11-9-7-5-3-1-2-4-6-8-10-12-14-23(31)32)26-19(25(34)35)15-18-24(33)36-27-21(29)16-17-22(27)30/h19H,1-18H2,(H,26,28)(H,31,32)(H,34,35)/t19-/m0/s1

> <INCHI_KEY>
VIODGMQNVVFBFM-IBGZPJMESA-N

> <FORMULA>
C25H40N2O9

> <MOLECULAR_WEIGHT>
512.6

> <EXACT_MASS>
512.273380876

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
56.254975561305805

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
15-{[(1S)-1-carboxy-4-[(2,5-dioxopyrrolidin-1-yl)oxy]-4-oxobutyl]-C-hydroxycarbonimidoyl}pentadecanoic acid

> <ALOGPS_LOGP>
3.23

> <JCHEM_LOGP>
4.235860826000001

> <ALOGPS_LOGS>
-5.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.883970356010892

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6353398216340946

> <JCHEM_PKA_STRONGEST_BASIC>
1.2123393711221975

> <JCHEM_POLAR_SURFACE_AREA>
170.86999999999998

> <JCHEM_REFRACTIVITY>
127.91229999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.48e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15-{[(1S)-1-carboxy-4-[(2,5-dioxopyrrolidin-1-yl)oxy]-4-oxobutyl]-C-hydroxycarbonimidoyl}pentadecanoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
16-[[(1S)-1-carboxy-4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxo-butyl]amino]-16-oxo-hexadecanoic acid

> <CAS>
943586-12-7

$$$$