3964
  -OEChem-10051719143D

 41 44  0     0  0  0  0  0  0999 V2000
    1.7518    4.0271    1.4608 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1321    0.6145   -1.3360 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5240   -1.0168   -0.3990 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3442   -1.3774   -0.2002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6883   -1.5923   -0.1322 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4193   -0.2564   -1.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0640   -2.2869    0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7819   -0.0787   -0.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4344   -2.0656    0.7271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2226   -0.6572   -0.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6623   -1.2025    0.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0611    0.8035   -0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1985    1.3677   -0.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0526   -1.3452    0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8503    1.6348    0.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7603   -0.3035   -0.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4088    2.7488   -0.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6285    3.0122    0.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4962    3.5693    0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7669   -2.2476    0.8793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1422   -0.1693   -0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1442   -2.1079    1.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8321   -1.0707    0.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0268    0.7179   -1.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5465   -0.8212   -2.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1415   -2.9901   -0.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030   -2.7421    0.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4536    0.4086   -1.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6998    0.5865    0.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3162   -1.4862    1.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8486   -3.0431    1.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3514   -0.7262   -0.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0986   -2.1741    0.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6225   -0.5909    1.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    1.2148    1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2851    3.1877   -1.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6752    4.6408    0.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2516   -3.0775    1.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6803    0.6384   -0.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6802   -2.8161    1.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9041   -0.9671    0.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 13  1  0  0  0  0
  2 16  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5 10  2  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  2  0  0  0  0
 15 18  2  0  0  0  0
 15 35  1  0  0  0  0
 16 21  2  0  0  0  0
 17 19  2  0  0  0  0
 17 36  1  0  0  0  0
 18 19  1  0  0  0  0
 19 37  1  0  0  0  0
 20 22  1  0  0  0  0
 20 38  1  0  0  0  0
 21 23  1  0  0  0  0
 21 39  1  0  0  0  0
 22 23  2  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00408

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1CCN(CC1)C1=NC2=CC=CC=C2OC2=C1C=C(Cl)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C18H18ClN3O/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18/h2-7,12H,8-11H2,1H3

> <INCHI_KEY>
XJGVXQDUIWGIRW-UHFFFAOYSA-N

> <FORMULA>
C18H18ClN3O

> <MOLECULAR_WEIGHT>
327.808

> <EXACT_MASS>
327.11383992

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.5994762153051112

> <JCHEM_AVERAGE_POLARIZABILITY>
34.985651993866476

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
13-chloro-10-(4-methylpiperazin-1-yl)-2-oxa-9-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,9,12,14-heptaene

> <ALOGPS_LOGP>
3.18

> <JCHEM_LOGP>
3.4606024319999995

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.175142289779229

> <JCHEM_POLAR_SURFACE_AREA>
28.07

> <JCHEM_REFRACTIVITY>
95.11110000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$