Mrv0541 08291314582D          

 34 34  0  0  0  0            999 V2000
    6.9315   -3.2185    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.7893   -6.0763    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.7893   -3.2185    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.5035   -2.8060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2018   -3.9331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0748   -2.8060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3768   -3.9331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0748   -1.9812    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.7893   -1.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5035   -1.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3604   -3.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7893   -4.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6458   -2.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3768   -5.3620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6458   -0.3312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3603    0.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9313    0.0813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6458   -1.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0748   -0.3312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3603    0.9063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2169   -0.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3603   -1.5687    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.7893    0.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5023    0.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2169   -1.1561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5038   -0.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7878   -0.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2182    0.0813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5038   -1.1561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0734    0.0813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3589   -0.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0734    0.9063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6444    0.0813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3589   -1.1561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
  8 22  1  4  0  0  0
 15 16  1  0  0  0  0
 15 17  1  6  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  2  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  1  0  0  0
 31 33  1  0  0  0  0
 31 34  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01100

> <DATABASE_NAME>
drugbank

> <SMILES>
N[C@@H](CCC(=O)N[C@@H](CSC1CCOP(=O)(NCCCl)N1CCCl)C(=O)NCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H30Cl2N5O8PS/c18-4-6-22-33(31)24(7-5-19)14(3-8-32-33)34-10-12(16(28)21-9-15(26)27)23-13(25)2-1-11(20)17(29)30/h11-12,14H,1-10,20H2,(H,21,28)(H,22,31)(H,23,25)(H,26,27)(H,29,30)/t11-,12-,14?,33?/m0/s1

> <INCHI_KEY>
UINSPYHKZALITP-XNZWOTSQSA-N

> <FORMULA>
C17H30Cl2N5O8PS

> <MOLECULAR_WEIGHT>
566.394

> <EXACT_MASS>
565.092975577

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0042737543261442

> <JCHEM_AVERAGE_POLARIZABILITY>
52.18653362715893

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-{[3-(2-chloroethyl)-2-[(2-chloroethyl)amino]-2-oxo-1,3,2lambda5-oxazaphosphinan-4-yl]sulfanyl}ethyl]carbamoyl}butanoic acid

> <ALOGPS_LOGP>
-1.74

> <JCHEM_LOGP>
-4.413281391849095

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.7711786467708373

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7973557907564994

> <JCHEM_PKA_STRONGEST_BASIC>
9.31140315263172

> <JCHEM_POLAR_SURFACE_AREA>
200.39

> <JCHEM_REFRACTIVITY>
124.83999999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.64e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01100

> <NAME>
4-Thioifosfamide

$$$$