Mrv1902 03061923082D          

 53 55  0  0  1  0            999 V2000
    5.8194   -0.8409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8194    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.8194    0.8409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6603    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9785    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3309    3.6275    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3378    4.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6150    4.0445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3309    2.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0467    4.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6116    2.3939    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7592    3.6275    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0467    4.8646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6116    1.5669    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0971    2.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7592    2.8006    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4750    4.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3309    1.1533    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0937    1.1533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4750    2.3939    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3309    0.3301    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0467    1.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4750    1.5669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1873    2.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6116   -0.0802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0467   -0.0802    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7592    1.1533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1909    1.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7592    0.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0467   -0.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4750   -0.0802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6131   -0.9037    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3330   -1.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0973   -1.3164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3300   -2.1383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0973   -2.1385    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6222   -2.5528    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0420   -2.5520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8081   -2.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6191   -3.3731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7557   -2.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8081    0.7440    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5197    1.1571    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8112   -0.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2343    0.7474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5142    1.9898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5226   -0.4868    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2343   -0.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9458    1.1607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9368    1.9873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6575    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0460    2.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  1  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  6  0  0  0
 12 16  1  0  0  0  0
 12 17  1  1  0  0  0
 14 18  1  0  0  0  0
 14 19  1  6  0  0  0
 16 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  6  0  0  0
 20 23  1  0  0  0  0
 20 24  1  6  0  0  0
 21 25  1  6  0  0  0
 21 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  6  0  0  0
 26 29  1  0  0  0  0
 26 30  1  1  0  0  0
 29 31  2  0  0  0  0
  7  8  1  0  0  0  0
 27 29  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  1  0  0  0
 36 39  1  1  0  0  0
 37 40  1  6  0  0  0
 38 41  1  0  0  0  0
 36 37  1  0  0  0  0
 32 25  1  6  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  6  0  0  0
 44 47  1  0  0  0  0
 45 48  1  0  0  0  0
 45 49  1  1  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 47 48  1  0  0  0  0
 47 52  1  1  0  0  0
 42 19  1  1  0  0  0
 16 53  1  1  0  0  0
M  END
> <DATABASE_ID>
DBSALT002277

> <DATABASE_NAME>
drugbank

> <SMILES>
OP(O)(O)=O.CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C[C@@]3(CO3)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C35H61NO12.H3O4P/c1-16-14-35(15-43-35)32(40)19(4)27(37)18(3)22(7)46-33(41)21(6)31(47-26-13-25(42-11)28(38)23(8)45-26)20(5)30(16)48-34-29(39)24(36(9)10)12-17(2)44-34;1-5(2,3)4/h16-31,34,37-39H,12-15H2,1-11H3;(H3,1,2,3,4)/t16-,17+,18-,19+,20+,21+,22+,23-,24-,25-,26-,27-,28-,29+,30-,31-,34-,35+;/m0./s1

> <INCHI_KEY>
RLPCJGKQKFMBEI-UOBLTHIJSA-N

> <FORMULA>
C35H64NO16P

> <MOLECULAR_WEIGHT>
785.862

> <EXACT_MASS>
785.396271983

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
117

> <JCHEM_AVERAGE_POLARIZABILITY>
73.85173015210384

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,5R,6S,7R,8R,11R,12S,13R,14S,15S)-14-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-6-hydroxy-12-{[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-5,7,8,11,13,15-hexamethyl-1,9-dioxaspiro[2.13]hexadecane-4,10-dione; phosphoric acid

> <ALOGPS_LOGP>
1.46

> <JCHEM_LOGP>
2.975138413666669

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.338767048116424

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.674957242517467

> <JCHEM_PKA_STRONGEST_BASIC>
9.002299295084537

> <JCHEM_POLAR_SURFACE_AREA>
162.68

> <JCHEM_REFRACTIVITY>
173.6925

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(2S)-2-{[(3S)-1-{[1,1'-biphenyl]-4-ylmethyl}-2-oxoazepan-3-yl]carbamoyl}-2-acetamidoethyl]-2-formylphenoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002277

> <NAME>
Oleandomycin phosphate

> <DRUG_DRUGBANK_ID>
DB11442

> <DRUG_NAME>
Oleandomycin

> <CAS_NUMBER>
7060-74-4

> <UNII>
8681H0C27P

$$$$