146317833
  -OEChem-02092318013D

 32 33  0     0  0  0  0  0  0999 V2000
   -0.6373    0.9377   -0.5850 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4673    1.5215    0.4797 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0752    2.3165   -0.7259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8542   -0.0110   -1.6641 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1364   -1.4394   -0.2860 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5230   -1.6077   -0.6645 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0778    0.9318   -0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4019    0.2913    0.8821 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7753   -0.2683   -0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1519   -0.2107    0.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7085    2.1647   -0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7867    1.0294    0.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8755    0.3175    0.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0647    2.2140    0.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8547   -1.4184    0.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6429   -0.7832    0.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1991   -2.6267    0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8510   -2.5823   -0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1288   -0.7768    0.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0277   -0.7181    1.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1335    0.9391    1.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1684    3.1033   -0.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479    1.0791    0.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5589    3.1699    0.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9173   -1.4239    0.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1763   -1.7521    0.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7269   -3.5696    0.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2857   -3.4950   -0.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5157    0.2376    0.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5975   -1.1744    1.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2103   -1.1708   -1.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5406   -1.6381   -0.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 13  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  2  0  0  0  0
  6 19  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 13  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  2  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  2  0  0  0  0
 12 23  1  0  0  0  0
 13 16  2  0  0  0  0
 14 24  1  0  0  0  0
 15 17  2  0  0  0  0
 15 25  1  0  0  0  0
 16 19  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB17510

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC\C=C(/F)CS(=O)(=O)C1=C2N=CC=CC2=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H13FN2O2S/c14-11(6-7-15)9-19(17,18)12-5-1-3-10-4-2-8-16-13(10)12/h1-6,8H,7,9,15H2/b11-6-

> <INCHI_KEY>
DHXXLGDTPFPYRH-WDZFZDKYSA-N

> <FORMULA>
C13H13FN2O2S

> <MOLECULAR_WEIGHT>
280.32

> <EXACT_MASS>
280.068177004

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9967380990485439

> <JCHEM_AVERAGE_POLARIZABILITY>
26.409472070613432

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-3-fluoro-4-(quinoline-8-sulfonyl)but-2-en-1-amine

> <ALOGPS_LOGP>
0.88

> <JCHEM_LOGP>
0.6290504550000001

> <ALOGPS_LOGS>
-3.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.358996859794972

> <JCHEM_PKA_STRONGEST_BASIC>
9.485149799883173

> <JCHEM_POLAR_SURFACE_AREA>
73.05000000000001

> <JCHEM_REFRACTIVITY>
71.88250000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.51e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

> <JCHEM_VEBER_RULE>
0

$$$$