Mrv1909 09282017462D          

 34 35  0  0  0  0            999 V2000
    0.8743    0.3832    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2736    1.0539    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6050   -0.3893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6780    0.5412    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6240    0.6655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3794    1.7515    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1535   -1.0045    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2232   -0.0835    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9440    1.3043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3801    1.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1279    2.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9635   -0.8485    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8875   -1.7673    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0129    0.0655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1915    0.7413    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3801    2.0746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5056   -1.4703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0977   -1.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5270   -0.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8435    1.2820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3695    0.0080    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5745    0.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7808    2.1313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9022   -0.6220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6230   -1.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1557   -2.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6177    0.1488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3045    2.3007    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3308   -1.4757    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.3253   -2.3007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3362   -0.6508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1557   -1.4811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1315    0.0242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9032    1.2622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  1  0  0  0
  8 14  1  6  0  0  0
 15 10  1  6  0  0  0
 10 16  2  0  0  0  0
 12 17  1  1  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
  8 12  1  0  0  0  0
 21 22  1  0  0  0  0
 15 27  1  1  0  0  0
  6 28  1  1  0  0  0
 17 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  2  0  0  0  0
  1 33  1  1  0  0  0
  2 34  1  1  0  0  0
M  END
> <DATABASE_ID>
DBSALT000778

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](NC(=O)[C@]1([H])C[C@@H](CCC)CN1C)([C@H](C)Cl)[C@@]1([H])O[C@H](SC)[C@H](OP(O)(O)=O)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C18H34ClN2O8PS/c1-5-6-10-7-11(21(3)8-10)17(24)20-12(9(2)19)15-13(22)14(23)16(18(28-15)31-4)29-30(25,26)27/h9-16,18,22-23H,5-8H2,1-4H3,(H,20,24)(H2,25,26,27)/t9-,10+,11-,12+,13+,14-,15+,16+,18+/m0/s1

> <INCHI_KEY>
UFUVLHLTWXBHGZ-MGZQPHGTSA-N

> <FORMULA>
C18H34ClN2O8PS

> <MOLECULAR_WEIGHT>
504.96

> <EXACT_MASS>
504.1462019

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.1925239106683039

> <JCHEM_AVERAGE_POLARIZABILITY>
49.48349408158286

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3R,4S,5R,6R)-6-[(1S,2S)-2-chloro-1-{[(2S,4R)-1-methyl-4-propylpyrrolidin-2-yl]formamido}propyl]-4,5-dihydroxy-2-(methylsulfanyl)oxan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
1.00

> <JCHEM_LOGP>
-0.5666045180370916

> <ALOGPS_LOGS>
-2.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.734322992531958

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.7088428787111091

> <JCHEM_PKA_STRONGEST_BASIC>
7.558546640541082

> <JCHEM_POLAR_SURFACE_AREA>
148.79

> <JCHEM_REFRACTIVITY>
116.5902

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cleocin T gel

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000778

> <NAME>
Clindamycin phosphate

> <DRUG_DRUGBANK_ID>
DB01190

> <DRUG_NAME>
Clindamycin

> <CAS_NUMBER>
24729-96-2

> <UNII>
EH6D7113I8

$$$$