Mrv1718009241812352D          

 50 55  0  0  1  0            999 V2000
    7.8335   -0.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8335    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8335    0.8256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6590    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0079    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2195   -1.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2164   -2.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9339   -2.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6467   -2.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4765   -2.1888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9127   -1.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3567   -0.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9341   -0.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6467   -1.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3655    0.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9341    0.0330    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6488    0.4442    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6498    1.2641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9378    1.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2233    1.2677    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2205    0.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5078    1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7906    1.2713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3672    1.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3634    0.8549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5099    2.5102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0302    1.2744    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5258    1.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5132    0.6027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3022    0.8509    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3058    1.6735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0158    2.0794    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7273    1.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0088    0.4342    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7253    0.8431    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3355    0.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9961   -0.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1764   -0.3733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2974    0.0200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0199    1.2574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2807    2.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4443    2.0796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0181    2.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7356    3.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3871    0.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0221   -0.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    0.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7356    4.1432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4501    2.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157   -0.3803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
 12 15  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
  6  7  2  0  0  0  0
 13  6  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 12 14  1  0  0  0  0
 20 22  1  1  0  0  0
 13 14  2  0  0  0  0
 22 23  1  0  0  0  0
  8  9  2  0  0  0  0
 18 24  1  0  0  0  0
 14  9  1  0  0  0  0
 17 25  1  1  0  0  0
 22 26  2  0  0  0  0
 13 16  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 31  1  0  0  0  0
 30 29  1  0  0  0  0
 29 27  1  0  0  0  0
 30 31  1  0  0  0  0
 30 34  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 35  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 34  1  0  0  0  0
 30 39  1  6  0  0  0
 34 40  1  1  0  0  0
 28 41  2  0  0  0  0
 33 42  2  0  0  0  0
 32 43  1  6  0  0  0
 43 44  1  0  0  0  0
 27 45  1  1  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 44 48  1  0  0  0  0
 49 44  1  0  0  0  0
 16 50  1  6  0  0  0
M  END
> <DATABASE_ID>
DBSALT002361

> <DATABASE_NAME>
drugbank

> <SMILES>
CS(O)(=O)=O.[H][C@@]12CCCN1C(=O)[C@H](CC(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/C32H43N5O5.CH4O3S/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20;1-5(2,3)4/h6,8-9,15,17-18,20,22,24-26,33,41H,7,10-14,16H2,1-5H3,(H,34,38);1H3,(H,2,3,4)/t20-,22-,24-,25+,26+,31-,32+;/m1./s1

> <INCHI_KEY>
TZGKQIBPZOZAKF-PJLVGBPESA-N

> <FORMULA>
C33H47N5O8S

> <MOLECULAR_WEIGHT>
673.83

> <EXACT_MASS>
673.314534667

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
64.07762941640219

> <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-7-(2-methylpropyl)-5,8-dioxo-4-(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>
3.28

> <JCHEM_LOGP>
3.425730176950887

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.751331832919815

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.713419134564882

> <JCHEM_PKA_STRONGEST_BASIC>
8.394841231772334

> <JCHEM_POLAR_SURFACE_AREA>
118.21000000000001

> <JCHEM_REFRACTIVITY>
157.3346

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.64e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4R,7R)-N-[(1S,2S,4R,7S)-2-hydroxy-4-isopropyl-7-(2-methylpropyl)-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>
DBSALT002361

> <SECONDARY_ACCESSION_NUMBERS>
DBSALT001570

> <NAME>
Dihydro-alpha-ergocryptine mesylate

> <DRUG_DRUGBANK_ID>
DB11274

> <DRUG_NAME>
Dihydro-alpha-ergocryptine

> <CAS_NUMBER>
14271-05-7

> <UNII>
Z4I7BU58DN

$$$$