Mrv0541 02231215222D          
 
 40 44  0  0  1  0            999 V2000
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   19.0126  -11.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7272  -10.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.8709  -11.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.3794  -11.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB01301

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12C[C@@]3([H])C(C(=O)C4=C(O)C=CC=C4[C@@]3(C)O)=C(O)[C@]1(O)C(=O)C(C(=O)NCN1CCCC1)=C(O)[C@H]2N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C27H33N3O8/c1-26(37)13-7-6-8-16(31)17(13)21(32)18-14(26)11-15-20(29(2)3)22(33)19(24(35)27(15,38)23(18)34)25(36)28-12-30-9-4-5-10-30/h6-8,14-15,20,31,33-34,37-38H,4-5,9-12H2,1-3H3,(H,28,36)/t14-,15-,20-,26+,27-/m0/s1

> <INCHI_KEY>
InChIKey=HMEYVGGHISAPJR-IAHYZSEUSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
54.05074475943957

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
527.226765047

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C27H33N3O8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S,4aS,5aS,6S,12aS)-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-N-(pyrrolidin-1-ylmethyl)-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide

> <ALOGPS_LOGP>
-0.08

> <JCHEM_LOGP>
-3.8152645379381687

> <ALOGPS_LOGS>
-2.47

> <JCHEM_MASS>
527.5662

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.638711469579521

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.3143941061692841

> <JCHEM_PKA_STRONGEST_BASIC>
8.244273489243113

> <JCHEM_POLAR_SURFACE_AREA>
170.86999999999998

> <JCHEM_REFRACTIVITY>
139.45460000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.81e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S,4aS,5aS,6S,12aS)-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-N-(pyrrolidin-1-ylmethyl)-4,4a,5,5a-tetrahydrotetracene-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01301

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Rolitetracycline

$$$$