Structure #1
  Mrv0541 02241206592D          

 34 34  0  0  0  0            999 V2000
    4.9285    8.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2965    7.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9510    5.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5875    2.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0625    2.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    3.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2375    2.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7263    5.1299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9707    8.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4005    5.9764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7852    8.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0325    6.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4397    6.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3190    4.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1955    8.6960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8893    7.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4172    9.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7625    2.3582    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4750    3.0727    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0100    9.1923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1140    7.6014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8078    6.2246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4623    4.0693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8250    3.0727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2150    6.4727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5635    8.1657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0522    9.5085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5212    7.8495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2739   10.2529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1924    9.1582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8695    3.2569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8695    4.3175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2375    3.7872    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.5438    5.1640    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  6 24  1  0  0  0  0
  7 24  1  0  0  0  0
  8 32  1  0  0  0  0
  9 15  1  0  0  0  0
 21  9  1  4  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 11 17  1  0  0  0  0
 11 20  1  0  0  0  0
 12 16  1  0  0  0  0
 22 12  1  4  0  0  0
 13 22  2  0  0  0  0
 13 25  1  0  0  0  0
 14 23  1  0  0  0  0
 14 34  1  0  0  0  0
 15 26  2  0  0  0  0
 15 27  1  0  0  0  0
 16 21  2  0  0  0  0
 16 28  1  0  0  0  0
 17 29  2  0  0  0  0
 17 30  1  0  0  0  0
 23 33  1  0  0  0  0
 24 33  1  0  0  0  0
 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000936

> <DATABASE_NAME>
M2MDB

> <SMILES>
NC(CCC(O)=NC(CSC1CCOP(=O)(N1)N(CCCl)CCCl)C(O)=NCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H30Cl2N5O8PS/c18-4-6-24(7-5-19)33(31)23-14(3-8-32-33)34-10-12(16(28)21-9-15(26)27)22-13(25)2-1-11(20)17(29)30/h11-12,14H,1-10,20H2,(H,21,28)(H,22,25)(H,23,31)(H,26,27)(H,29,30)

> <INCHI_KEY>
CXEDBYAXQXFDHD-UHFFFAOYSA-N

> <FORMULA>
C17H30Cl2N5O8PS

> <MOLECULAR_WEIGHT>
566.394

> <EXACT_MASS>
565.092975577

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
52.986728614895824

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-{[2-({2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2λ⁵-oxazaphosphinan-4-yl}sulfanyl)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl]-C-hydroxycarbonimidoyl}butanoic acid

> <ALOGPS_LOGP>
-1.70

> <JCHEM_LOGP>
-2.769134570686334

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.8868592547197314

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8950479424658644

> <JCHEM_PKA_STRONGEST_BASIC>
9.535799536795711

> <JCHEM_POLAR_SURFACE_AREA>
207.36999999999998

> <JCHEM_REFRACTIVITY>
125.88339999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.85e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
C17H30cl2N5O8PS

> <JCHEM_VEBER_RULE>
0

$$$$
