46861612
  -OEChem-01292011583D

 55 58  0     0  0  0  0  0  0999 V2000
    6.2295   -1.9393   -1.6105 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.2141   -2.7917   -0.7930 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6674    1.5223   -0.6049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0755   -0.9001    1.6820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9614   -1.7149   -1.2910 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5068    1.2912   -0.4100 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1764    0.3602   -0.0030 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9248   -0.6593   -1.1318 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7597   -0.1173   -0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6103    1.8213   -1.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9393    1.7310   -0.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0595   -0.2715    0.7110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2357    1.4325   -1.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0674    1.3319   -0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4759   -0.0502    0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2718    1.4680   -0.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4431    1.4114    0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0922   -1.1087   -0.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1562    0.6272    1.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3889   -1.4900   -0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4528    0.2459    1.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0692   -0.8128    1.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7616    0.9077   -0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7779    0.4245   -0.8784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8871   -0.2056   -0.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8608    0.7727    1.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9856   -0.3455    1.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9760    0.1528    1.8961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8458   -1.7378    0.8415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9953   -1.3560   -0.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6888    1.2763   -2.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4303    2.8759   -1.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9583   -0.5380    0.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8186   -0.7235   -0.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2523   -1.3404    0.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9548    0.1876    1.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9291    2.4164    0.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7461    2.0503   -1.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1384    0.6955   -1.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1802    2.4231   -1.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0705    0.3737    0.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1547    2.1188    0.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3111    2.4126   -1.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3816    0.6734   -1.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3724    2.2381    0.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3789    0.4579    0.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6910    1.4500    1.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9820    0.7721    2.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0801   -1.0962    1.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7002    0.5422   -1.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1082    1.1664    2.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0538    0.0680    2.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8906   -0.4521   -2.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8521   -1.7841    1.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4264   -2.7507    0.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 20  1  0  0  0  0
  3 17  1  0  0  0  0
  3 23  1  0  0  0  0
  4 27  1  0  0  0  0
  4 29  1  0  0  0  0
  5 30  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  8 25  1  0  0  0  0
  8 30  1  0  0  0  0
  8 53  1  0  0  0  0
  9 12  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 16  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 47  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 24  2  0  0  0  0
 23 26  1  0  0  0  0
 24 25  1  0  0  0  0
 24 50  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 26 51  1  0  0  0  0
 27 28  1  0  0  0  0
 28 52  1  0  0  0  0
 29 30  1  0  0  0  0
 29 54  1  0  0  0  0
 29 55  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09226

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
ClC1=C(Cl)C(=CC=C1)N1CCN(CCCCOC2=CC=C3OCC(=O)NC3=C2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C22H25Cl2N3O3/c23-17-4-3-5-19(22(17)24)27-11-9-26(10-12-27)8-1-2-13-29-16-6-7-20-18(14-16)25-21(28)15-30-20/h3-7,14H,1-2,8-13,15H2,(H,25,28)

> <INCHI_KEY>
PMKMNTBZJOXTJW-UHFFFAOYSA-N

> <FORMULA>
C22H25Cl2N3O3

> <MOLECULAR_WEIGHT>
450.36

> <EXACT_MASS>
449.1272971

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.7474722861358681

> <JCHEM_AVERAGE_POLARIZABILITY>
47.59389609944271

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy}-3,4-dihydro-2H-1,4-benzoxazin-3-one

> <ALOGPS_LOGP>
5.06

> <JCHEM_LOGP>
4.139238747666665

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.419486516572391

> <JCHEM_PKA_STRONGEST_BASIC>
7.471373638195331

> <JCHEM_POLAR_SURFACE_AREA>
54.040000000000006

> <JCHEM_REFRACTIVITY>
120.97559999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fidaxomicin

> <JCHEM_VEBER_RULE>
0

$$$$