Mrv1909 12152020022D          

 31 32  0  0  1  0            999 V2000
    0.2905   -3.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1884   -2.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8464   -1.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7443   -0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0157   -0.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1178    0.1578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5402    0.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3002    0.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9581    0.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7181    0.5114    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8202   -0.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3761    1.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1361    0.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7941    1.1859    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7781    2.0107    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1014    2.4827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5577    2.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0554    1.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8802    1.6387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5834    0.9461    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8535    0.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3134   -0.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5834   -1.2366    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3936   -1.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9337   -0.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7438   -0.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2839   -0.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0139    0.4784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0940   -0.4571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6341    0.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4022   -0.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 20 18  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
  8 31  2  0  0  0  0
  4 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16315

> <DATABASE_NAME>
drugbank

> <SMILES>
COCC1=CC=CC(C[C@H](O)\C=C\[C@H]2[C@H](O)CC(=O)[C@@H]2CCSCCCC(=O)OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H34O6S/c1-29-16-18-6-3-5-17(13-18)14-19(25)8-9-20-21(23(27)15-22(20)26)10-12-31-11-4-7-24(28)30-2/h3,5-6,8-9,13,19-22,25-26H,4,7,10-12,14-16H2,1-2H3/b9-8+/t19-,20-,21-,22-/m1/s1

> <INCHI_KEY>
FBQUXLIJKPWCAO-AZIFJQEOSA-N

> <FORMULA>
C24H34O6S

> <MOLECULAR_WEIGHT>
450.59

> <EXACT_MASS>
450.207609989

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.551175260686806e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
51.51840943041749

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 4-({2-[(1R,2R,3R)-3-hydroxy-2-[(1E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-en-1-yl]-5-oxocyclopentyl]ethyl}sulfanyl)butanoate

> <ALOGPS_LOGP>
2.19

> <JCHEM_LOGP>
2.607938278333333

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.043360381679083

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.434461831996845

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8918142913034046

> <JCHEM_POLAR_SURFACE_AREA>
93.05999999999999

> <JCHEM_REFRACTIVITY>
124.47279999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-[(3R)-3-[1-({1-[(E)-{[(7S,9E,11S,12S,13S,14S,15R,16R,17S,18S,19E)-13-(acetyloxy)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1^{4,7}.0^{5,28}]triaconta-1(28),2,4,9,19,21,25(29),26-octaen-26-yl]methylidene}amino]piperidin-4-yl}(methyl)amino)cyclopropyl]pyrrolidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16315

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Rivenprost

> <SYNONYMS>
Rivenprost

$$$$