Mrv1718005021817442D          

 53 58  0  0  0  0            999 V2000
    1.7457   -2.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4427    2.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5987    1.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5195   -1.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1512   -1.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9173   -1.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6377    2.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9748    2.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2508    1.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1543    2.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1463    1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0793   -0.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4367   -0.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3042   -1.0442    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -4.6815    1.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0793    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8657   -0.2553    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8188    1.3766    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2946    0.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4757   -0.2373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7223    0.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2603    0.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0421    0.2284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2933    0.9821    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0341    1.1216    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5642    0.1571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0078    0.5696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1512   -0.6678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4318    0.8246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8626    0.3147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8734   -0.5343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1204    1.9421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3197    1.5341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7392    1.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7392   -0.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9142    0.3959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5642    0.3959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7392    0.3959    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8657   -1.0803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6472    0.5696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6911   -0.4922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  9  7  2  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  8  1  0  0  0  0
 17  2  1  0  0  0  0
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 19 14  1  0  0  0  0
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 22 21  1  0  0  0  0
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 24 14  1  0  0  0  0
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 26 21  2  0  0  0  0
 26 23  1  0  0  0  0
 18 27  1  0  0  0  0
 20 28  1  0  0  0  0
 27 29  1  0  0  0  0
 31 17  1  1  0  0  0
 31 30  1  0  0  0  0
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 35  5  1  0  0  0  0
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 27 37  1  0  0  0  0
 37 30  1  0  0  0  0
 32 37  1  0  0  0  0
 28 38  1  4  0  0  0
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 40 30  2  0  0  0  0
 32 41  1  6  0  0  0
 31 42  1  0  0  0  0
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 18 48  1  1  0  0  0
 20 49  1  6  0  0  0
 22 50  1  6  0  0  0
 24 51  1  1  0  0  0
 25 52  1  1  0  0  0
 27 53  1  1  0  0  0
M  END
> <DATABASE_ID>
DBSALT001571

> <DATABASE_NAME>
drugbank

> <SMILES>
CS(O)(=O)=O.[H][C@](C)(CC)[C@]1([H])N2C(=O)[C@@](O[C@@]2(O)[C@]2([H])CCCN2C1=O)(N=C(O)[C@@]1([H])CN(C)[C@]2([H])CC3=CNC4=CC=CC(=C34)[C@@]2([H])C1)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C32H43N5O5.CH4O3S/c1-6-18(4)27-29(39)36-12-8-11-25(36)32(41)37(27)30(40)31(42-32,17(2)3)34-28(38)20-13-22-21-9-7-10-23-26(21)19(15-33-23)14-24(22)35(5)16-20;1-5(2,3)4/h7,9-10,15,17-18,20,22,24-25,27,33,41H,6,8,11-14,16H2,1-5H3,(H,34,38);1H3,(H,2,3,4)/t18-,20+,22+,24+,25-,27-,31+,32-;/m0./s1

> <INCHI_KEY>
YKEUOHBRJUALFI-ILSKZLILSA-N

> <FORMULA>
C33H47N5O8S

> <MOLECULAR_WEIGHT>
673.83

> <EXACT_MASS>
673.314534667

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
64.08736134011156

> <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)-7-[(2S)-butan-2-yl]-2-hydroxy-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-carboximidic acid; methanesulfonic acid

> <ALOGPS_LOGP>
3.36

> <JCHEM_LOGP>
1.8527078558948422

> <ALOGPS_LOGS>
-3.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.750499000321813

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.839568144591575

> <JCHEM_PKA_STRONGEST_BASIC>
8.679800451970703

> <JCHEM_POLAR_SURFACE_AREA>
121.70000000000002

> <JCHEM_REFRACTIVITY>
157.77930000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.49e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4R,7R)-N-[(1S,2S,4R,7S)-7-[(2S)-butan-2-yl]-2-hydroxy-4-isopropyl-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-carboximidic acid; methanesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001571

> <NAME>
Epicriptine mesilate

> <DRUG_DRUGBANK_ID>
DB11275

> <DRUG_NAME>
Epicriptine

> <CAS_NUMBER>
65914-79-6

> <UNII>
79Y4U49I29

$$$$