24851688
  -OEChem-10051720583D

 43 46  0     1  0  0  0  0  0999 V2000
   -4.7274    1.8884    0.2746 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.0858   -0.8587    1.1739 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8121    2.8274   -1.3408 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0262    0.9391   -0.8302 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7542   -0.2080    1.3419 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5968    1.4131   -0.3492 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8742   -2.3249   -2.7868 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1597   -0.3659   -0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8869   -1.2601   -0.3737 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2884   -0.0921    1.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4540   -1.0822   -0.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6069    0.5908    1.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7391   -0.3874   -0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3473   -0.4222   -0.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3281    0.9317   -0.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8422    1.6703   -0.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6734   -0.7702    0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4351    0.3999    0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8799   -1.8566   -1.7253 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0073    0.4142    1.7690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3056   -1.9658    0.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9590    2.8009   -0.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7999    0.4315    0.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6696   -1.9475    0.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4034   -0.7659    0.7654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8608   -2.0748    0.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4623    0.5325    1.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2222   -1.0417    1.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4572   -2.1110   -0.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4878   -1.1498   -1.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6417    1.6035    1.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6313    0.6972    2.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5872   -1.0152   -0.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8580    0.5735   -0.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8778    1.4136   -1.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8631   -0.2058    1.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0404    0.5029    2.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426    1.4125    1.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7469   -2.8950    0.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6450    2.8552   -1.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1156    3.4514   -0.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4111    3.1787    0.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1436   -2.8778    1.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 25  1  0  0  0  0
  3 16  2  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  4 35  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 20  1  0  0  0  0
  6 15  1  0  0  0  0
  6 18  1  0  0  0  0
  6 22  1  0  0  0  0
  7 19  3  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 19  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
 17 21  1  0  0  0  0
 18 23  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 24  2  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 24 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07242

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]1(C#N)C2=C(N(C)C3=C(Cl)C(Cl)=CC=C23)C(=O)NC11CCN(C)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C18H18Cl2N4O/c1-23-7-5-18(6-8-23)11(9-21)13-10-3-4-12(19)14(20)15(10)24(2)16(13)17(25)22-18/h3-4,11H,5-8H2,1-2H3,(H,22,25)/t11-/m1/s1

> <INCHI_KEY>
XGUIMGJMQKZRGM-LLVKDONJSA-N

> <FORMULA>
C18H18Cl2N4O

> <MOLECULAR_WEIGHT>
377.268

> <EXACT_MASS>
376.085766632

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9560929593014267

> <JCHEM_AVERAGE_POLARIZABILITY>
38.620773787392615

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4'R)-7',8'-dichloro-1,9'-dimethyl-1'-oxo-1',2',4',9'-tetrahydrospiro[piperidine-4,3'-pyrido[3,4-b]indole]-4'-carbonitrile

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
1.925154898

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.904133312019646

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.873222379192185

> <JCHEM_PKA_STRONGEST_BASIC>
8.337979720984269

> <JCHEM_POLAR_SURFACE_AREA>
61.06

> <JCHEM_REFRACTIVITY>
99.21889999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$