460612
  -OEChem-03012115033D

 37 37  0     1  0  0  0  0  0999 V2000
    4.2245    3.6223   -0.6556 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1840   -3.6966   -0.2067 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3776    0.3445   -2.1667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0341   -1.5115   -1.0400 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5638   -0.0026   -0.0131 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2524    0.6054    0.5810 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1931    0.0254    0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9676    0.1114    1.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4988    0.0812    0.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3950    1.1649    0.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1557   -1.1942   -0.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8519    0.5978    0.1643 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6325    1.1774    0.8702 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3979   -1.0984    0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7231    1.2056    1.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9578   -1.0704    0.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150    2.1778   -0.9164 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4654   -2.2226    0.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7635   -0.3173   -1.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2721   -0.8941    1.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1107    0.7557    2.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4503    0.8593    0.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2309    1.6080    1.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0957   -0.9271   -1.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5383   -1.6111   -1.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5632    1.6127   -0.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1944    2.0824    1.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7702   -2.0227   -0.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1524    2.1071    1.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5645   -1.9544    0.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1826    2.5223   -1.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5085    1.7454   -1.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1841   -1.8202    1.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5798   -2.5320    1.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5211   -0.3206    0.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3660    1.2291    1.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3358   -0.2503   -2.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 19  1  0  0  0  0
  3 37  1  0  0  0  0
  4 19  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 18  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 19  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  2  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01042

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/SGDBTWWWUNNDEQ-LBPRGKRZSA-N/SDF?record_type=3d

> <SMILES>
N[C@@H](CC1=CC=C(C=C1)N(CCCl)CCCl)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H18Cl2N2O2/c14-5-7-17(8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19/h1-4,12H,5-9,16H2,(H,18,19)/t12-/m0/s1

> <INCHI_KEY>
SGDBTWWWUNNDEQ-LBPRGKRZSA-N

> <FORMULA>
C13H18Cl2N2O2

> <MOLECULAR_WEIGHT>
305.2

> <EXACT_MASS>
304.074533244

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.003040083001062399

> <JCHEM_AVERAGE_POLARIZABILITY>
31.38369799278027

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-amino-3-{4-[bis(2-chloroethyl)amino]phenyl}propanoic acid

> <JCHEM_LOGP>
0.25219622473316816

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2884430296765703

> <JCHEM_PKA_STRONGEST_BASIC>
9.512487752295659

> <JCHEM_POLAR_SURFACE_AREA>
66.56

> <JCHEM_REFRACTIVITY>
78.2315

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
disodium dexamethasone phosphate(2-)

> <JCHEM_VEBER_RULE>
0

$$$$