Mrv1909 01172022282D          

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M  END
> <DATABASE_ID>
DBSALT002618

> <DATABASE_NAME>
drugbank

> <SMILES>
CS(O)(=O)=O.[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)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/C35H41N5O5.CH4O3S/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34;1-5(2,3)4/h4-7,9-12,18,20,23,25,27-29,36,44H,8,13-17,19H2,1-3H3,(H,37,41);1H3,(H,2,3,4)/t23-,25-,27-,28+,29+,34-,35+;/m1./s1

> <INCHI_KEY>
SPXACGZWWVIDGR-SPZWACKZSA-N

> <FORMULA>
C36H45N5O8S

> <MOLECULAR_WEIGHT>
707.84

> <EXACT_MASS>
707.298884603

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9592144067978909

> <JCHEM_AVERAGE_POLARIZABILITY>
67.16145116977293

> <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-benzyl-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-carboxamide; methanesulfonic acid

> <ALOGPS_LOGP>
3.56

> <JCHEM_LOGP>
3.827820328867739

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.702735813935512

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.71272073320476

> <JCHEM_PKA_STRONGEST_BASIC>
8.39480170481174

> <JCHEM_POLAR_SURFACE_AREA>
118.21000000000001

> <JCHEM_REFRACTIVITY>
168.27999999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.41e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cefodizime sodium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002618

> <NAME>
Dihydroergocristine mesylate

> <DRUG_DRUGBANK_ID>
DB13345

> <DRUG_NAME>
Dihydroergocristine

> <CAS_NUMBER>
24730-10-7

> <UNII>
DS7CL18UAM

$$$$