Mrv0541 02231216042D          

 30 32  0  0  1  0            999 V2000
   -1.7329    0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9227    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3827    1.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6527    2.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1126    2.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6975    2.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2376    3.3196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0477    3.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    3.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3980    3.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9381    4.2550    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6680    2.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1279    2.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3178    2.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7777    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0477    0.9809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1279    0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3980    1.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2081    1.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7482    1.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5583    1.7605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0984    2.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9086    2.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4486    2.8518    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8284    0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6385    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9086    0.0454    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9676    1.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4275    1.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  8 14  1  0  0  0  0
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 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
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 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 15 29  1  0  0  0  0
  6 29  1  0  0  0  0
 29 30  2  0  0  0  0
  3 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02240

> <DATABASE_NAME>
drugbank

> <SMILES>
ClCCN(CCCl)CCC[C@H](C)\N=C1/C2=CC=C(Cl)C=C2NC2=CC=C(OC)C=C12

> <INCHI_IDENTIFIER>
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)/t16-/m0/s1

> <INCHI_KEY>
InChIKey=UKOBAUFLOGFCMV-INIZCTEOSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
50.98784020818775

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
467.129795654

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H28Cl3N3O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(4S)-4-{[(9E)-6-chloro-2-methoxy-9,10-dihydroacridin-9-ylidene]amino}pentyl]bis(2-chloroethyl)amine

> <ALOGPS_LOGP>
5.72

> <JCHEM_LOGP>
5.9235114473333335

> <ALOGPS_LOGS>
-6.28

> <JCHEM_MASS>
468.847

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.517554255180627

> <JCHEM_PKA_STRONGEST_BASIC>
9.253157116394013

> <JCHEM_POLAR_SURFACE_AREA>
36.86

> <JCHEM_REFRACTIVITY>
127.91799999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.46e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(4S)-4-{[(9E)-6-chloro-2-methoxy-10H-acridin-9-ylidene]amino}pentyl]bis(2-chloroethyl)amine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02240

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-{(1s)-4-[Bis(2-Chloroethyl)Amino]-1-Methylbutyl}-N-(6-Chloro-2-Methoxy-9-Acridinyl)Amine

$$$$