Marvin  01300714542D          

 30 32  0  0  0  0            999 V2000
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    1.6499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    2.0625    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.7143    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1432    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8576    1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5721    2.0626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2866    1.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -0.8252    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0010    2.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7155    1.6502    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2865    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2865    4.1251    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1  2  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  5  6  1  0  0  0  0
  6  4  1  0  0  0  0
  8  6  2  0  0  0  0
  7  8  1  0  0  0  0
  9  7  1  0  0  0  0
 10  5  2  0  0  0  0
  9 10  1  0  0  0  0
 15 10  1  0  0  0  0
 26 11  1  0  0  0  0
 12  7  2  0  0  0  0
 11 12  1  0  0  0  0
 13 11  2  0  0  0  0
 14  9  2  0  0  0  0
 13 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 21  1  0  0  0  0
 27 22  1  0  0  0  0
 29 23  1  0  0  0  0
 25 24  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <ID>
CHEBI:37595

> <NAME>
quinacrine mustard

> <STAR>
3

> <SECONDARY_ID>
CHEBI:47635

> <SYNONYM>
quinacrine mustard

> <IUPAC_NAME>
N(1),N(1)-bis(2-chloroethyl)-N(4)-(6-chloro-2-methoxyacridin-9-yl)pentane-1,4-diamine

> <FORMULA>
C23H28Cl3N3O

> <MASS>
468.84614

> <MONOISOTOPIC_MASS>
467.12980

> <CHARGE>
0

> <SMILES>
COc1ccc2nc3cc(Cl)ccc3c(NC(C)CCCN(CCCl)CCCl)c2c1

> <INCHI>
InChI=1S/C23H28Cl3N3O/c1-16(4-3-11-29(12-9-24)13-10-25)27-23-19-7-5-17(26)14-22(19)28-21-8-6-18(30-2)15-20(21)23/h5-8,14-16H,3-4,9-13H2,1-2H3,(H,27,28)

> <INCHIKEY>
UKOBAUFLOGFCMV-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
56337

> <CAS_REGISTRY_NUMBER>
64046-79-3

> <CHEMIDPLUS>
64046-79-3

$$$$