Mrv1909 01202020282D          

 54 55  0  0  0  0            999 V2000
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    1.1178   -0.8225    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1178   -1.6662    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4006   -2.0739    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8928   -2.7348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2145   -3.3254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8629   -4.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4097   -2.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1178    1.6521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8208    2.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5380    1.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2410    2.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9581    1.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6892    2.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4063    1.6521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4063    0.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0954    0.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0954   -0.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4063   -0.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7033   -0.4429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9581   -0.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2410    0.4007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1690   -1.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2095   -1.6240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8124    0.8365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0954    2.0598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9581    0.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4006    2.8754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4006    0.4007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6314    4.1690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7456    3.1285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1178    1.1178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 36  1  0  0  0  0
  1  2  1  0  0  0  0
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  2  3  1  0  0  0  0
  3 14  1  0  0  0  0
  3  4  1  1  0  0  0
  4  5  1  0  0  0  0
  4 12  2  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
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M  END
> <DATABASE_ID>
DBSALT002330

> <DATABASE_NAME>
drugbank

> <SMILES>
CS(O)(=O)=O.[H]N1C\C=C\C(\C)=C\[C@@H](O)CC(=O)CC2=NC(=CO2)C(=O)N2CC[C@H]([C@@H]2C(=O)O[C@H](C(C)C)[C@H](C)\C=C\C1=O)S(=O)(=O)CCN(CC)CC

> <INCHI_IDENTIFIER>
InChI=1S/C34H50N4O9S.CH4O3S/c1-7-37(8-2)16-17-48(44,45)28-13-15-38-31(28)34(43)47-32(22(3)4)24(6)11-12-29(41)35-14-9-10-23(5)18-25(39)19-26(40)20-30-36-27(21-46-30)33(38)42;1-5(2,3)4/h9-12,18,21-22,24-25,28,31-32,39H,7-8,13-17,19-20H2,1-6H3,(H,35,41);1H3,(H,2,3,4)/b10-9+,12-11+,23-18+;/t24-,25-,28-,31-,32-;/m1./s1

> <INCHI_KEY>
ZUBXFMSQBHKVNC-ODOOVVHSSA-N

> <FORMULA>
C35H54N4O12S2

> <MOLECULAR_WEIGHT>
786.95

> <EXACT_MASS>
786.317965543

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.5504258696831729

> <JCHEM_AVERAGE_POLARIZABILITY>
73.43000742844168

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R,7S,10R,11R,12E,17E,19E,21S)-6-[2-(diethylamino)ethanesulfonyl]-21-hydroxy-11,19-dimethyl-10-(propan-2-yl)-9,26-dioxa-3,15,28-triazatricyclo[23.2.1.0^{3,7}]octacosa-1(27),12,17,19,25(28)-pentaene-2,8,14,23-tetrone; methanesulfonic acid

> <ALOGPS_LOGP>
2.57

> <JCHEM_LOGP>
1.581890930999999

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.65968464257201

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.17429381978361

> <JCHEM_PKA_STRONGEST_BASIC>
7.087898290600442

> <JCHEM_POLAR_SURFACE_AREA>
176.42

> <JCHEM_REFRACTIVITY>
182.83980000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzoxonium chloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002330

> <NAME>
Dalfopristin mesylate

> <DRUG_DRUGBANK_ID>
DB01764

> <DRUG_NAME>
Dalfopristin

> <UNII>
R5U9EZY06G

$$$$