44469321
  -OEChem-10051722443D

 40 44  0     1  0  0  0  0  0999 V2000
   -3.7427   -2.9763    2.6553 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4801   -2.6435   -0.7613 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8748   -0.1333    0.7379 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1693    2.0001   -2.4005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6289    2.0140    0.6026 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6329   -0.7307   -0.6870 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7632    0.3175   -2.0730 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3506    0.8138   -0.2251 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0827    0.4012   -0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5321    3.0132    0.6070 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0885    1.1238    0.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8028    2.4196    1.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3265   -0.3004    0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7085    1.1594   -1.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2996    0.3978    0.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1248   -0.5393   -1.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9857   -0.7609   -0.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9552    4.2007    1.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5019   -1.0438    1.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6356    0.6080    0.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1109   -1.5053   -1.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9471   -1.7188   -0.7649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4942   -2.0290    1.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2919   -2.2573    0.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6060   -0.3429    0.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2649   -1.4876   -0.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3816    3.3862   -0.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7477    2.2477    2.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6176    3.1301    0.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5052    2.4489    0.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1276   -1.4421   -1.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2068    0.3170   -2.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1437    3.8971    2.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8689    4.6641    1.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1733    4.9676    1.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8823   -0.8612    2.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9169    1.4955    1.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7232   -1.6802   -1.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6700   -2.6072   -1.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0611   -3.0261    0.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 26  1  0  0  0  0
  3 25  1  0  0  0  0
  4 14  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 30  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  6 31  1  0  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  7 32  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
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 25 26  2  0  0  0  0
M  END
> <DATABASE_ID>
DB12306

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@H]1CC2=C(NC3=CC(Cl)=C(F)C=C23)[C@@]2(N1)C(=O)NC1=CC=C(Cl)C=C21

> <INCHI_IDENTIFIER>
InChI=1S/C19H14Cl2FN3O/c1-8-4-11-10-6-14(22)13(21)7-16(10)23-17(11)19(25-8)12-5-9(20)2-3-15(12)24-18(19)26/h2-3,5-8,23,25H,4H2,1H3,(H,24,26)/t8-,19+/m0/s1

> <INCHI_KEY>
CKLPLPZSUQEDRT-WPCRTTGESA-N

> <FORMULA>
C19H14Cl2FN3O

> <MOLECULAR_WEIGHT>
390.24

> <EXACT_MASS>
389.0497956

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
37.978300588390596

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,3'S)-5,7'-dichloro-6'-fluoro-3'-methyl-1,2,2',3',4',9'-hexahydrospiro[indole-3,1'-pyrido[3,4-b]indole]-2-one

> <ALOGPS_LOGP>
4.03

> <JCHEM_LOGP>
4.170319703333332

> <ALOGPS_LOGS>
-4.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.97021730054573

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.262142327816095

> <JCHEM_PKA_STRONGEST_BASIC>
6.581935504990427

> <JCHEM_POLAR_SURFACE_AREA>
56.92

> <JCHEM_REFRACTIVITY>
100.65189999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.83e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,3'S)-5,7'-dichloro-6'-fluoro-3'-methyl-2',3',4',9'-tetrahydro-1H-spiro[indole-3,1'-pyrido[3,4-b]indole]-2-one

> <JCHEM_VEBER_RULE>
0

$$$$