Mrv1909 03232020162D          

 51 55  0  0  1  0            999 V2000
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -4.6480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -6.0770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7111   -7.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1808   -8.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3683   -7.8640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0862   -7.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6165   -6.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2414   -6.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5236   -5.6815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7717   -7.0887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4895   -7.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0198   -8.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8323   -8.3527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1145   -7.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5842   -6.9455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3626   -8.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1751   -8.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0804   -9.7599    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2680   -9.9032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6107  -10.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3286  -11.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8589  -11.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5767  -12.5744    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -4.2945  -13.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3520  -12.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8015  -12.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 32 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  2  0  0  0  0
 40 38  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 45 48  1  0  0  0  0
  5 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
  2 51  1  0  0  0  0
M  CHG  1  45   1
M  END
> <DATABASE_ID>
DB15646

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=NC2=C(C=CC=C2OCC2=C(Cl)C=CC(=C2Cl)S(=O)(=O)NC2(CCOCC2)C(=O)N2CCN(CC2)C(=O)[C@@H](N)CCC[N+](C)(C)C)C(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C36H49Cl2N6O6S/c1-24-22-25(2)40-33-26(24)8-6-10-30(33)50-23-27-28(37)11-12-31(32(27)38)51(47,48)41-36(13-20-49-21-14-36)35(46)43-17-15-42(16-18-43)34(45)29(39)9-7-19-44(3,4)5/h6,8,10-12,22,29,41H,7,9,13-21,23,39H2,1-5H3/q+1/t29-/m0/s1

> <INCHI_KEY>
FQVSDHOWSLEEKJ-LJAQVGFWSA-N

> <FORMULA>
C36H49Cl2N6O6S

> <MOLECULAR_WEIGHT>
764.78

> <EXACT_MASS>
763.2805863

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9004899054711069

> <JCHEM_AVERAGE_POLARIZABILITY>
81.04816449368982

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(4S)-4-amino-5-{4-[4-(2,4-dichloro-3-{[(2,4-dimethylquinolin-8-yl)oxy]methyl}benzenesulfonamido)oxane-4-carbonyl]piperazin-1-yl}-5-oxopentyl]trimethylazanium

> <ALOGPS_LOGP>
0.18

> <JCHEM_LOGP>
-0.5017591547280056

> <ALOGPS_LOGS>
-6.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.743245013287924

> <JCHEM_PKA_STRONGEST_BASIC>
8.140547630291845

> <JCHEM_POLAR_SURFACE_AREA>
144.16

> <JCHEM_REFRACTIVITY>
210.43649999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.36e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ochromycinone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15646

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Fasitibant

> <SYNONYMS>
1-piperazinepentanaminium, .delta.-amino-4-((4-(((2,4-dichloro-3-(((2,4-dimethyl-8-quinolinyl)oxy)methyl)phenyl)sulfonyl)amino)tetrahydro-2h-pyran-4-yl)carbonyl)-n,n,n-trimethyl-.epsilon.-oxo-, (.delta.s)-; Fasitibant cation; Fasitibant ion

> <SALTS>
Fasitibant chloride; Fasitibant chloride hydrochloride

$$$$