Mrv1718005021817252D          

 49 54  0  0  0  0            999 V2000
    5.1615    1.8944    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0938    1.8710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5631    2.0821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4780    0.1935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5925    0.4046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4370    1.8475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1615    2.6569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1615    1.2023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4811    1.8944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5631    0.6980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9590    1.4721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0411    1.9882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2640   -0.2521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9503   -2.7625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5631    1.4721    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2786    1.8710    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7859    1.4721    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7859    0.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2668    0.2991    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9590    0.6862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2786    2.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7976    2.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7068   -0.2873    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9913   -0.6980    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6042    1.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2434   -0.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4224   -0.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6042    2.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9913    1.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9913    1.0146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4224   -1.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7068    0.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7068   -1.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9913   -1.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2640    0.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1262   -1.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1497   -0.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4897    2.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0703    2.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8945   -2.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9472   -0.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5044   -0.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8653   -1.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8653   -0.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3959   -0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8653    1.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2668    1.1437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4576    0.1583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1817   -1.1437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
  1 46  1  0  0  0  0
  2 15  1  0  0  0  0
  2 17  1  0  0  0  0
 15  3  1  6  0  0  0
  4 18  2  0  0  0  0
  5 20  2  0  0  0  0
  6 29  2  0  0  0  0
 10 15  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 16  1  0  0  0  0
 11 20  1  0  0  0  0
 11 25  1  0  0  0  0
 17 12  1  6  0  0  0
 12 29  1  0  0  0  0
 13 24  1  0  0  0  0
 13 35  1  0  0  0  0
 13 45  1  0  0  0  0
 14 36  1  0  0  0  0
 14 40  1  0  0  0  0
 15 16  1  0  0  0  0
 16 21  1  0  0  0  0
 16 47  1  1  0  0  0
 17 18  1  0  0  0  0
 17 22  1  1  0  0  0
 19 20  1  0  0  0  0
 19 26  1  6  0  0  0
 21 28  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 24  1  0  0  0  0
 23 27  1  0  0  0  0
 23 32  1  0  0  0  0
 23 48  1  6  0  0  0
 24 34  1  0  0  0  0
 24 49  1  1  0  0  0
 25 28  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
 27 31  2  0  0  0  0
 27 37  1  0  0  0  0
 30 29  1  1  0  0  0
 30 32  1  0  0  0  0
 30 35  1  0  0  0  0
 31 33  1  0  0  0  0
 31 36  1  0  0  0  0
 33 34  1  0  0  0  0
 33 40  2  0  0  0  0
 36 43  2  0  0  0  0
 37 44  2  0  0  0  0
 43 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001569

> <DATABASE_NAME>
drugbank

> <SMILES>
CS(O)(=O)=O.[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.CH4O3S/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;1-5(2,3)4/h6,8-9,14,16-17,19,21,23-24,26,32,40H,7,10-13,15H2,1-5H3,(H,33,37);1H3,(H,2,3,4)/t19-,21-,23-,24+,26+,30-,31+;/m1./s1

> <INCHI_KEY>
UOOWRCRLTSXSAV-GSZJWLEYSA-N

> <FORMULA>
C32H45N5O8S

> <MOLECULAR_WEIGHT>
659.8

> <EXACT_MASS>
659.298884603

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
91

> <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; methanesulfonic acid

> <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; methanesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001569

> <NAME>
Dihydroergocornine mesylate

> <DRUG_DRUGBANK_ID>
DB11273

> <DRUG_NAME>
Dihydroergocornine

> <CAS_NUMBER>
29261-94-7

> <UNII>
42RX8KPW29

$$$$