Mrv0541 07091309142D          

 60 65  0  0  0  0            999 V2000
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    4.3919   -1.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET00384

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)CN1CCC2(CC1)NC1=C3N=C(O)\C(C)=C/C=C\[C@@H](C)[C@H](O)[C@H](C)[C@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)\C=C/O[C@@]4(C)OC5=C(C4=O)C(C1=N2)=C(C(O)=C5C)C3=O

> <INCHI_IDENTIFIER>
InChI=1S/C45H60N4O11/c1-21(2)20-49-17-15-45(16-18-49)47-33-30-31-38(54)27(8)41-32(30)42(56)44(10,60-41)58-19-14-29(51)24(5)40(59-28(9)50)26(7)37(53)25(6)36(52)22(3)12-11-13-23(4)43(57)46-35(39(31)55)34(33)48-45/h11-14,19,21-22,24-26,29,36-37,40,48,51-54H,15-18,20H2,1-10H3,(H,46,57)/b12-11-,19-14-,23-13-/t22-,24-,25+,26-,29-,36+,37+,40+,44+/m1/s1

> <INCHI_KEY>
BZRNSFHHZZYSST-VBSJQSPRSA-N

> <FORMULA>
C45H60N4O11

> <MOLECULAR_WEIGHT>
832.9781

> <EXACT_MASS>
832.425858782

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
120

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.4711399125454552

> <JCHEM_AVERAGE_POLARIZABILITY>
88.82658381896483

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7S,9Z,11R,12R,13S,14R,15S,16S,17S,18R,19Z,21Z)-2,11,15,17,23-pentahydroxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,32-dioxo-8,33-dioxa-24,27,29-triazaspiro[pentacyclo[23.6.1.1^{4,7}.0^{5,31}.0^{26,30}]tritriacontane-28,4'-piperidine]-1(31),2,4,9,19,21,23,25,29-nonaen-13-yl acetate

> <ALOGPS_LOGP>
3.65

> <JCHEM_LOGP>
2.547858854117352

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.128581086796827

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.288866393282838

> <JCHEM_PKA_STRONGEST_BASIC>
9.036612409868736

> <JCHEM_POLAR_SURFACE_AREA>
220.03999999999996

> <JCHEM_REFRACTIVITY>
228.41500000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00384

> <NAME>
27-O-demethylrifabutin

$$$$