11219908
  -OEChem-08232318343D

 38 38  0     1  0  0  0  0  0999 V2000
    4.6474    2.7747   -1.5177 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6534   -3.4277   -0.3855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9829   -1.3171   -1.5266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9756   -1.3856   -0.4451 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6417   -0.0313    0.5832 N   0  0  3  0  0  0  0  0  0  0  0  0
   -4.9801    1.3575   -0.3633 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2499    0.1788    0.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9749    0.8166    0.9412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4834    0.5915    0.8469 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1953   -1.3605    0.7486 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5354    1.0770    0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6862    0.6805   -0.4140 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7266    1.4620    0.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3966   -0.8962    0.9205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6500    1.6698    0.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9800   -0.6883    1.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0752   -2.1390   -0.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5598    1.4068   -1.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9681   -0.7694   -0.7684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4034    0.1226    1.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1370    1.8203    1.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7635   -1.9027    1.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2604   -1.3014    1.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5558    0.8096    0.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3005    1.9541    0.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1076    1.1358   -1.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    2.3393    0.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7389   -1.9160    1.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0493    2.6718    0.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6361   -1.5313    1.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6170   -1.6433   -1.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0412   -2.2694   -0.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9261    0.5599   -1.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5750    1.6733   -1.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5274    1.0002    0.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8391    2.3491   -0.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1547   -3.8841    0.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1779   -2.2492   -1.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 17  1  0  0  0  0
  2 37  1  0  0  0  0
  3 19  1  0  0  0  0
  3 38  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>
DBMET03273

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H19ClN2O3/c14-5-6-16(7-8-17)11-3-1-10(2-4-11)9-12(15)13(18)19/h1-4,12,17H,5-9,15H2,(H,18,19)/t12-/m0/s1

> <INCHI_KEY>
CPWJECQKVRUIOI-LBPRGKRZSA-N

> <FORMULA>
C13H19ClN2O3

> <MOLECULAR_WEIGHT>
286.76

> <EXACT_MASS>
286.1084202

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9707430959877805

> <JCHEM_AVERAGE_POLARIZABILITY>
30.237668554846397

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-1.1023726387356585

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.579169132858764

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.55632855643285

> <JCHEM_PKA_STRONGEST_BASIC>
9.512301471493329

> <JCHEM_POLAR_SURFACE_AREA>
86.78999999999999

> <JCHEM_REFRACTIVITY>
75.1805

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
monohydroxymelphalan

> <JCHEM_VEBER_RULE>
0

$$$$