Mrv1909 11061920362D          

 48 50  0  0  0  0            999 V2000
   -1.0661    2.4706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7799    2.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7799    1.2376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4937    2.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4937    1.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3523    2.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3616    2.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0661    2.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7799    2.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7799    1.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4938    2.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2077    2.4706    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2077    1.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7799    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4937    0.0046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2077    1.2376    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2077    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4938    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2077    0.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9215    1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9215    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7799    0.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7799   -0.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2077   -0.8204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0661    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3616    0.0046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3616   -0.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0661    0.0046    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3523   -1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0661   -0.8204    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7799   -1.2283    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7799    3.7036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9215    2.8878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6353    1.6455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0661    1.2376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9215    1.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9215    0.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7799   -2.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4937   -2.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4937   -3.2957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2077   -3.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7799   -3.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9215   -3.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0661   -3.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1879   -0.5144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6051   -1.2376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  4  1  0  0  0  0
  2 32  2  0  0  0  0
  3 14  2  0  0  0  0
  4  5  2  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 11  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  1  0  0  0
 13 20  1  0  0  0  0
 28 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
 16 36  1  6  0  0  0
 17 37  1  6  0  0  0
 18 22  1  0  0  0  0
 18 19  2  0  0  0  0
 19 21  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 20 34  2  0  0  0  0
 22 25  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 35  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 31 40  1  0  0  0  0
 31 47  2  0  0  0  0
 31 48  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 43 45  1  0  0  0  0
 44 46  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01764

> <DATABASE_NAME>
drugbank

> <SMILES>
CCN(CC)CCS(=O)(=O)[C@@H]1CCN2[C@H]1C(=O)O[C@H](C(C)C)[C@H](C)\C=C\C(=O)NC\C=C\C(\C)=C\[C@@H](O)CC(=O)CC1=NC(=CO1)C2=O

> <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>
SUYRLXYYZQTJHF-VMBLUXKRSA-N

> <FORMULA>
C34H50N4O9S

> <MOLECULAR_WEIGHT>
690.85

> <EXACT_MASS>
690.32985038

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
72.40623617708394

> <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

> <ALOGPS_LOGP>
2.57

> <JCHEM_LOGP>
1.581890930999999

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.65968464257201

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.17429381978361

> <JCHEM_PKA_STRONGEST_BASIC>
7.087898290600442

> <JCHEM_POLAR_SURFACE_AREA>
176.42

> <JCHEM_REFRACTIVITY>
182.83980000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-carbamoyl-1-[(2R,3R,4S,5R)-5-[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-{imidazo[2,1-f]purin-3-yl}oxolan-2-yl]methoxy(hydroxy)phosphoryl phosphonato}oxy)methyl]-3,4-dihydroxyoxolan-2-yl]-1lambda5-pyridin-1-ylium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01764

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01246

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Dalfopristin

> <SYNONYMS>
Dalfopristin; Dalfopristina; Dalfopristine; Dalfopristinum

> <PRODUCTS>
Synercid

> <SALTS>
Dalfopristin mesylate

$$$$