Mrv1909 03232020192D          

 52 55  0  0  0  0            999 V2000
    0.1754    4.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8898    5.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6043    4.6122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3188    5.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3188    5.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7477    5.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7477    5.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0332    3.7874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3188    3.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3188    2.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0332    2.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7477    2.5498    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0332    1.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3188    0.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6043    1.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6043    2.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8898    2.5498    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8898    0.8997    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4773    1.6143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3023    0.1852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1754    0.4872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1754   -0.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067   -1.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4235   -1.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2360   -1.6016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5181   -0.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9878   -0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6370   -0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9192    0.5808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1673   -0.8264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8851   -1.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4155   -2.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2279   -2.0904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9798   -0.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7581   -2.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5706   -2.5791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6636   -3.6409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0062   -4.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9723   -6.3121    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.6902   -7.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6043    6.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6043    7.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8898    5.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9263   -4.9665    0.0000 Cl  0  5  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  2  45   1  52  -1
M  END
> <DATABASE_ID>
DBSALT002945

> <DATABASE_NAME>
drugbank

> <SMILES>
[Cl-].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.ClH/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;1H/q+1;/p-1/t29-;/m0./s1

> <INCHI_KEY>
ZNHJDJYKDVGQSH-JMAPEOGHSA-M

> <FORMULA>
C36H49Cl3N6O6S

> <MOLECULAR_WEIGHT>
800.23

> <EXACT_MASS>
798.2499876

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9004899054711069

> <JCHEM_AVERAGE_POLARIZABILITY>
81.04276300770908

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <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 chloride

> <ALOGPS_LOGP>
-0.41

> <JCHEM_LOGP>
-0.5017591547280056

> <ALOGPS_LOGS>
-6.23

> <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>
4.67e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ochromycinone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002945

> <NAME>
Fasitibant chloride

> <DRUG_DRUGBANK_ID>
DB15646

> <DRUG_NAME>
Fasitibant

> <CAS_NUMBER>
1157852-02-2

> <UNII>
7J764K70IG

$$$$