Mrv0541 02231215422D          

 49 51  0  0  1  0            999 V2000
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    3.7621   -0.7018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7263   -2.0236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9718    3.4282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0357   -1.4407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3515    0.5527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1881   -2.5107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6305   -1.3949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0722    3.0690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8348   -1.4233    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.8477   -1.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0929   -1.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9564   -2.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2022   -0.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6489    0.1155    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9423    0.1155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7619    0.9329    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7775   -2.8926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7044   -2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9849   -1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5890   -0.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.7275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0817    1.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0924    1.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0540   -2.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1327   -2.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4133   -1.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3322   -2.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6159    2.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9491   -1.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2927    2.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3939   -1.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6335   -0.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6497    0.4697    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8959    3.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7018    2.9407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0243    1.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4295    2.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5792    2.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2416   -1.5173    0.0000 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
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  7 33  1  0  0  0  0
  7 36  1  0  0  0  0
  8 39  2  0  0  0  0
  9 40  2  0  0  0  0
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M  END
> <DATABASE_ID>
DB01764

> <DATABASE_NAME>
drugbank

> <SMILES>
CCN(CC)CCS(=O)(=O)[C@]1([H])CCN2C(=O)C3=COC(=N3)CC(=O)C[C@H](O)\C=C(\C)/C=C\CNC(=O)\C=C/[C@@H](C)[C@@H](C(C)C)OC(=O)C12

> <INCHI_IDENTIFIER>
InChI=1S/C34H50N4O9S/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/h9-12,18,21-22,24-25,28,31-32,39H,7-8,13-17,19-20H2,1-6H3,(H,35,41)/b10-9-,12-11-,23-18-/t24-,25-,28-,31?,32-/m1/s1

> <INCHI_KEY>
InChIKey=SUYRLXYYZQTJHF-FUODUHIRSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
73.80166621797599

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
690.329849908

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C34H50N4O9S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R,10R,11R,21S)-6-{[2-(diethylamino)ethane]sulfonyl}-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

> <ALOGPS_LOGP>
2.57

> <JCHEM_LOGP>
1.581890930999999

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MASS>
690.847

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.645946938193209

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.37862639151635

> <JCHEM_PKA_STRONGEST_BASIC>
7.087881835438928

> <JCHEM_POLAR_SURFACE_AREA>
176.42

> <JCHEM_REFRACTIVITY>
182.83980000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6R,10R,11R,21S)-6-[2-(diethylamino)ethanesulfonyl]-21-hydroxy-10-isopropyl-11,19-dimethyl-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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01764

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Dalfopristin

> <SYNONYMS>
Dalfopristina; Dalfopristine; Dalfopristinum

$$$$