XXZ
  Mrv0541 02241214182D          

 27 30  0  0  0  0            999 V2000
    3.4378   -1.0794    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2089   -0.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7810    0.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5522    1.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7513    1.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1793    0.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4081   -0.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8361   -0.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0352   -0.4849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0649   -1.4757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784    0.9022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8064    0.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2344   -0.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5665   -0.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7953    0.7040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2233    1.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5776    1.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5961    0.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8250    1.6948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9394   -0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6555   -2.2683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8843   -1.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3122   -0.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5411   -0.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9690    0.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5114   -1.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1682    0.3077    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
  2  7  2  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
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  2  0  0  0  0
 18 27  1  0  0  0  0
 20 26  1  0  0  0  0
 20 27  2  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
 23 26  2  0  0  0  0
 24 25  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08750

> <DATABASE_NAME>
drugbank

> <SMILES>
NCC1=CC=C(C=C1)C(=O)N1CCC2(CC1)NC1=CC=CC(F)=C1C(N)=N2

> <INCHI_IDENTIFIER>
InChI=1S/C20H22FN5O/c21-15-2-1-3-16-17(15)18(23)25-20(24-16)8-10-26(11-9-20)19(27)14-6-4-13(12-22)5-7-14/h1-7,24H,8-12,22H2,(H2,23,25)

> <INCHI_KEY>
SFPCNWQWKOUNRT-UHFFFAOYSA-N

> <FORMULA>
C20H22FN5O

> <MOLECULAR_WEIGHT>
367.42

> <EXACT_MASS>
367.180838556

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.1830778766265841

> <JCHEM_AVERAGE_POLARIZABILITY>
38.98580034741465

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[4-(aminomethyl)benzoyl]-5'-fluoro-1'H-spiro[piperidine-4,2'-quinazolin]-4'-amine

> <ALOGPS_LOGP>
1.75

> <JCHEM_LOGP>
1.7160935496666667

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.699117981687747

> <JCHEM_PKA_STRONGEST_BASIC>
9.164933793132374

> <JCHEM_POLAR_SURFACE_AREA>
96.74

> <JCHEM_REFRACTIVITY>
103.86749999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08750

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-[4-(AMINOMETHYL)BENZOYL]-5'-FLUORO-1'H-SPIRO[PIPERIDINE-4,2'-QUINAZOLIN]-4'-AMINE

$$$$