Mrv0541 05041403312D          

 49 53  0  0  1  0            999 V2000
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    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4269    4.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1447   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3861    0.1433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  9  8  2  0  0  0  0
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M  END
> <DATABASE_ID>
DB03199

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(C[C@]([H])(N(C)C)[C@]([H])(O)[C@]([H])(C)O1)O[C@@]1([H])C[C@](O)(CC)[C@]([H])(C(=O)OC)C2=C(O)C3=C(C(O)=C12)C(=O)C1=C(C=CC=C1OC)C3=O

> <INCHI_IDENTIFIER>
InChI=1S/C31H37NO11/c1-7-31(39)12-17(43-18-11-15(32(3)4)25(33)13(2)42-18)20-21(24(31)30(38)41-6)29(37)22-23(28(20)36)27(35)19-14(26(22)34)9-8-10-16(19)40-5/h8-10,13,15,17-18,24-25,33,36-37,39H,7,11-12H2,1-6H3/t13-,15-,17-,18-,24-,25+,31+/m0/s1

> <INCHI_KEY>
XSSVYBYWQBNYOH-QJIXERIWSA-N

> <FORMULA>
C31H37NO11

> <MOLECULAR_WEIGHT>
599.6256

> <EXACT_MASS>
599.236661031

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8749661447199076

> <JCHEM_AVERAGE_POLARIZABILITY>
62.41711497237715

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1R,2R,4S)-4-{[(2R,4S,5S,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy}-2-ethyl-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate

> <ALOGPS_LOGP>
2.22

> <JCHEM_LOGP>
2.2465040753345393

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.81367242315615

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.913027425395538

> <JCHEM_PKA_STRONGEST_BASIC>
8.970075616783419

> <JCHEM_POLAR_SURFACE_AREA>
172.28999999999996

> <JCHEM_REFRACTIVITY>
153.30250000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03199

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01358

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Methoxy-E-Rhodomycin T

$$$$