6918462
  Mrv0541 02231215212D          

 36 40  0  0  1  0            999 V2000
    5.1111    0.5988    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7394   -1.5522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5002   -3.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2749   -4.1147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9632   -0.8143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3568    2.8876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4050   -4.1469    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6903   -3.7344    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6903   -2.9094    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2059   -4.0609    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4050   -2.4969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1195   -3.7344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2323   -4.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1654   -2.2587    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1195   -2.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823   -4.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7054   -3.4288    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4165   -5.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6040   -2.6296    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9625   -2.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9059   -2.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6048   -4.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4050   -1.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4220   -2.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1063   -1.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1383   -0.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7905   -1.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9567    3.3124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1558    3.5107    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6851    1.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7122   -0.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0063    2.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8630    1.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5539    4.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7530    5.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6502    2.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
 14  2  1  6  0  0  0
  2 26  1  0  0  0  0
 17  3  1  1  0  0  0
  4 16  2  0  0  0  0
  5 26  2  0  0  0  0
 28  6  1  6  0  0  0
 29  6  1  1  0  0  0
  6 36  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  1  0  0  0
  8  9  1  0  0  0  0
  8 16  1  1  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 21  1  1  0  0  0
 10 17  1  0  0  0  0
 10 22  1  6  0  0  0
 11 15  1  0  0  0  0
 11 23  1  6  0  0  0
 12 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 20  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  6  0  0  0
 19 25  1  1  0  0  0
 25 27  2  0  0  0  0
 26 31  1  0  0  0  0
 28 32  1  0  0  0  0
 28 34  1  0  0  0  0
 29 33  1  0  0  0  0
 29 35  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01256

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@@H]1CC[C@@]23CCC(=O)[C@H]2[C@]1(C)[C@@H](C[C@@](C)(C=C)[C@@H](O)[C@@H]3C)OC(=O)CSC1C[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>
InChIKey=STZYTFJPGGDRJD-FJJJPKKESA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
59.491879736699914

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
517.322579687

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C30H47NO4S

> <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,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_MASS>
517.763

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.235285869121373

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.425538704648119

> <JCHEM_PKA_STRONGEST_BASIC>
9.686419413341952

> <JCHEM_POLAR_SURFACE_AREA>
66.84

> <JCHEM_REFRACTIVITY>
145.45149999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.94e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
retapamulin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01256

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Retapamulin

> <BRANDS>
Altabax

$$$$