Mrv1909 02212019592D          

 37 41  0  0  0  0            999 V2000
    2.9308   -1.0011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8906   -0.1767    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2793    0.3736    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8381    1.3168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4551    0.3275    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3774   -1.6097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9420   -1.1053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5533   -1.6557    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4156    0.2491    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4198    2.4261    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9017   -0.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6638    0.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7219   -1.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2769   -1.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9047    0.9388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4766    2.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4685    0.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1902    1.3501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7276   -0.3317    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0613    1.3459    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1147   -1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1800   -0.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1800    1.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1800    0.8557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2388    1.3501    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8277    0.9137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1861    2.1726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4965   -0.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5243    0.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788   -2.4261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2738    1.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5971    1.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3884   -1.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6245   -2.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6708   -0.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0705    0.6851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  9  4  1  1  0  0  0
  3  5  1  0  0  0  0
  1  6  1  0  0  0  0
  8  7  1  0  0  0  0
  6  8  1  0  0  0  0
  9 17  1  0  0  0  0
 10 16  1  0  0  0  0
  7 11  1  0  0  0  0
  2 12  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  6  0  0  0
  5 15  1  1  0  0  0
 16 20  1  0  0  0  0
 17 20  1  0  0  0  0
 18 15  1  0  0  0  0
  3 19  1  6  0  0  0
 20 25  1  1  0  0  0
  7 21  1  6  0  0  0
 22 13  1  0  0  0  0
 23 10  1  0  0  0  0
 24  9  1  0  0  0  0
 25 30  1  0  0  0  0
 26 14  1  0  0  0  0
 27 12  2  0  0  0  0
 28 18  2  0  0  0  0
 29 21  2  0  0  0  0
 30 18  1  0  0  0  0
  8 31  1  6  0  0  0
  3 32  1  0  0  0  0
 33  4  1  0  0  0  0
  7 34  1  1  0  0  0
  6 35  1  1  0  0  0
 19 36  1  1  0  0  0
  2 37  1  1  0  0  0
 22 12  1  0  0  0  0
 19 26  1  0  0  0  0
  5 11  1  0  0  0  0
 10  4  1  1  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01256

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12C(=O)CC[C@]11CC[C@@H](C)[C@@]2(C)[C@@H](C[C@@](C)(C=C)[C@@H](O)[C@@H]1C)OC(=O)CS[C@H]1C[C@@H]2CC[C@H](C1)N2C

> <INCHI_IDENTIFIER>
InChI=1S/C30H47NO4S/c1-7-28(4)16-24(35-25(33)17-36-22-14-20-8-9-21(15-22)31(20)6)29(5)18(2)10-12-30(19(3)27(28)34)13-11-23(32)26(29)30/h7,18-22,24,26-27,34H,1,8-17H2,2-6H3/t18-,19+,20-,21+,22-,24-,26+,27+,28-,29+,30+/m1/s1

> <INCHI_KEY>
STZYTFJPGGDRJD-NHUWBDDWSA-N

> <FORMULA>
C30H47NO4S

> <MOLECULAR_WEIGHT>
517.763

> <EXACT_MASS>
517.322579687

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9979455509964751

> <JCHEM_AVERAGE_POLARIZABILITY>
59.823135627466584

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.0^{1,8}]tetradecan-6-yl 2-{[(1R,3S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]sulfanyl}acetate

> <ALOGPS_LOGP>
4.63

> <JCHEM_LOGP>
4.373434360666666

> <ALOGPS_LOGS>
-6.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.425546111483051

> <JCHEM_PKA_STRONGEST_BASIC>
9.68641941347701

> <JCHEM_POLAR_SURFACE_AREA>
66.84

> <JCHEM_REFRACTIVITY>
145.45149999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.94e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nasonex

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01256

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Retapamulin

> <SYNONYMS>
Retapamulin; Retapamulina

> <PRODUCTS>
Altabax; Altargo

> <INTERNATIONAL_BRANDS>
Aitabax; Altargo

$$$$