1180
  Mrv0541 02231215182D          

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M  END
> <DATABASE_ID>
DB01180

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12C[C@@H](OC(=O)C=CC3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2

> <INCHI_IDENTIFIER>
InChI=1S/C35H42N2O9/c1-40-21-8-9-22-23-11-12-37-18-20-15-29(46-30(38)10-7-19-13-27(41-2)33(43-4)28(14-19)42-3)34(44-5)31(35(39)45-6)24(20)17-26(37)32(23)36-25(22)16-21/h7-10,13-14,16,20,24,26,29,31,34,36H,11-12,15,17-18H2,1-6H3/t20-,24+,26-,29-,31+,34+/m1/s1

> <INCHI_KEY>
SZLZWPPUNLXJEA-LAFLMMDJSA-N

> <FORMULA>
C35H42N2O9

> <MOLECULAR_WEIGHT>
634.716

> <EXACT_MASS>
634.289030952

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.7100652109257699

> <JCHEM_AVERAGE_POLARIZABILITY>
69.65863706589506

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-{[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}-3,13-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4(9),5,7-tetraene-19-carboxylate

> <ALOGPS_LOGP>
4.48

> <JCHEM_LOGP>
4.070086811999998

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.290112706432037

> <JCHEM_PKA_STRONGEST_BASIC>
7.388997906586196

> <JCHEM_POLAR_SURFACE_AREA>
117.78

> <JCHEM_REFRACTIVITY>
171.16419999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.49e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01180

> <SECONDARY_ACCESSION_NUMBERS>
APRD00112

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Rescinnamine

> <SYNONYMS>
3,4,5-Trimethoxycinnamoyl methyl reserpate; Rescinnamine; Trimethoxy cinnamoyl reserpate de methyl

> <INTERNATIONAL_BRANDS>
Tsuruselpi S

$$$$