Mrv0541 04191212162D          

 19 19  0  0  1  0            999 V2000
   12.3674  -12.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6542  -12.9393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0805  -12.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3674  -11.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6542  -13.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9376  -12.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7972  -12.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0805  -11.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7937  -11.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5069  -11.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2200  -11.7118    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9366  -11.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2200  -12.5347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6463  -11.7118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9366  -10.4706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9357  -11.7216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2137  -11.3068    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.3791  -14.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3793  -15.0110    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  1  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
  8  9  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4702

> <DATABASE_NAME>
t3db

> <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_AVERAGE_POLARIZABILITY>
31.383697992820657

> <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

> <ALOGPS_LOGP>
-0.22

> <JCHEM_LOGP>
0.25219622473316816

> <ALOGPS_LOGS>
-2.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2884430296765705

> <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

> <ALOGPS_SOLUBILITY>
3.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
melphalan

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4702

> <NAME>
Melphalan

> <CAS>
148-82-3

> <SYNONYMS>
3-(P-(Bis(2-chloroethyl)amino)phenyl)-L-alanine; 3-P-(Di(2-chloroethyl)amino)-phenyl-L-alanine; 4-(Bis(2-chloroethyl)amino)-L-phenylalanine; Alkeran; L-3-(P-(Bis(2-chloroethyl)amino)phenyl)alanine; L-PAM; L-Phenylalanine mustard; L-Sarcolysine; Melfalano; Melphalanum; p-Bis(beta-chloroethyl)aminophenylalanine; P-Di-(2-chloroethyl)amino-L-phenylalanine; P-L-Sarcolysin; p-N,N-bis(2-chloroethyl)amino-L-phenylalanine; P-N-Bis(2-chloroethyl)amino-L-phenylalanine; Phenylalanine mustard; Phenylalanine nitrogen mustard

> <TYPES>
Organic Compound; Organochloride; Amine; Drug; Metabolite; Synthetic Compound

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