Mrv1718005021817212D          

 44 50  0  0  0  0            999 V2000
    1.5366    1.8710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1936    2.0821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1524    0.1936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2228    0.4046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8064    1.8475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1936    0.6980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5894    1.4721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4106    1.9882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6334   -0.2522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3196   -2.7624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1936    1.4721    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9091    1.8710    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8445    1.4721    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8445    0.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8973    0.2991    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5894    0.6862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9091    2.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8329    2.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0763   -0.2873    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3607   -0.6980    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2346    1.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8739   -0.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7918   -0.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2346    2.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3607    1.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3607    1.0146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7918   -1.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0763    0.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0763   -1.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3607   -1.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6334    0.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4955   -1.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5190   -0.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1408    2.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5601    2.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2639   -2.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5776   -0.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1349   -0.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2346   -1.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2346   -0.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2346   -0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8973    1.1438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8269    0.1584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5512   -1.1438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
 11  2  1  6  0  0  0
  3 14  2  0  0  0  0
  4 16  2  0  0  0  0
  5 25  2  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 12  1  0  0  0  0
  7 16  1  0  0  0  0
  7 21  1  0  0  0  0
 13  8  1  6  0  0  0
  8 25  1  0  0  0  0
  9 20  1  0  0  0  0
  9 31  1  0  0  0  0
  9 41  1  0  0  0  0
 10 32  1  0  0  0  0
 10 36  1  0  0  0  0
 11 12  1  0  0  0  0
 12 17  1  0  0  0  0
 12 42  1  1  0  0  0
 13 14  1  0  0  0  0
 13 18  1  1  0  0  0
 15 16  1  0  0  0  0
 15 22  1  6  0  0  0
 17 24  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 19 28  1  0  0  0  0
 19 43  1  6  0  0  0
 20 30  1  0  0  0  0
 20 44  1  1  0  0  0
 21 24  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 27  2  0  0  0  0
 23 33  1  0  0  0  0
 26 25  1  1  0  0  0
 26 28  1  0  0  0  0
 26 31  1  0  0  0  0
 27 29  1  0  0  0  0
 27 32  1  0  0  0  0
 29 30  1  0  0  0  0
 29 36  2  0  0  0  0
 32 39  2  0  0  0  0
 33 40  2  0  0  0  0
 39 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11273

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CCCN1C(=O)[C@H](C(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)(O[C@@]21O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C31H41N5O5/c1-16(2)26-28(38)35-11-7-10-24(35)31(40)36(26)29(39)30(41-31,17(3)4)33-27(37)19-12-21-20-8-6-9-22-25(20)18(14-32-22)13-23(21)34(5)15-19/h6,8-9,14,16-17,19,21,23-24,26,32,40H,7,10-13,15H2,1-5H3,(H,33,37)/t19-,21-,23-,24+,26+,30-,31+/m1/s1

> <INCHI_KEY>
SEALOBQTUQIVGU-QNIJNHAOSA-N

> <FORMULA>
C31H41N5O5

> <MOLECULAR_WEIGHT>
563.699

> <EXACT_MASS>
563.31076944

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
62.003456077701344

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4R,7R)-N-[(1S,2S,4R,7S)-2-hydroxy-5,8-dioxo-4,7-bis(propan-2-yl)-3-oxa-6,9-diazatricyclo[7.3.0.0^{2,6}]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),9,12,14-tetraene-4-carboxamide

> <ALOGPS_LOGP>
3.10

> <JCHEM_LOGP>
3.0590329177428273

> <ALOGPS_LOGS>
-3.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.727959531646754

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.712987352222395

> <JCHEM_PKA_STRONGEST_BASIC>
8.394810392424365

> <JCHEM_POLAR_SURFACE_AREA>
118.20999999999998

> <JCHEM_REFRACTIVITY>
152.65659999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4R,7R)-N-[(1S,2S,4R,7S)-2-hydroxy-4,7-diisopropyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.0^{2,6}]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),9,12,14-tetraene-4-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11273

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Dihydroergocornine

> <SYNONYMS>
9,10-dihydroergocornine; Dihydroergocornine

> <PRODUCTS>
Ergoloid Mesylates

> <SALTS>
Dihydroergocornine mesylate

$$$$