Mrv0541 05041411302D          

 38 45  0  0  1  0            999 V2000
    3.2355    0.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -2.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5959   -0.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9685    2.6969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7283    2.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0433    1.8753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6744    1.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2196    3.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4682    3.0446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3692    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3603    1.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4575   -0.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1679    4.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5455    2.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1542    2.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4279    3.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7023   -0.8653    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6203    1.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1002    1.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5537    0.4714    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9801    2.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7175    2.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2529    3.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2782    2.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4333    2.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0202   -0.3547    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5027    4.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0587    0.5409    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6446   -1.6882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8322    4.7927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8024    1.3750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9010    1.4376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2857    4.5721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2747   -0.7080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8024    0.5575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3973   -1.3099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3644    0.3186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9378   -1.1755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 14  8  2  0  0  0  0
 15  9  2  0  0  0  0
 16 13  1  0  0  0  0
 17 12  1  0  0  0  0
 18 10  2  0  0  0  0
 18 14  1  0  0  0  0
 19 11  2  0  0  0  0
 19 15  1  0  0  0  0
 20 12  1  0  0  0  0
 21 15  1  0  0  0  0
 21 16  2  0  0  0  0
 22 14  1  0  0  0  0
 23 16  1  0  0  0  0
 23 22  2  0  0  0  0
 24 22  1  0  0  0  0
 25 21  1  0  0  0  0
 25 24  2  0  0  0  0
 26 17  1  0  0  0  0
 27 23  1  0  0  0  0
 28  1  1  6  0  0  0
 28 26  1  0  0  0  0
 29  2  1  0  0  0  0
 17 29  1  1  0  0  0
 30 13  1  0  0  0  0
 30 27  1  0  0  0  0
 31 18  1  0  0  0  0
 31 20  1  0  0  0  0
 31 24  1  0  0  0  0
 32 19  1  0  0  0  0
 32 25  1  0  0  0  0
 32 28  1  0  0  0  0
 33 27  2  0  0  0  0
 34  3  1  0  0  0  0
 26 34  1  1  0  0  0
 35 20  1  0  0  0  0
 35 28  1  0  0  0  0
 17 36  1  6  0  0  0
 20 37  1  6  0  0  0
 26 38  1  6  0  0  0
M  END
> <DATABASE_ID>
DB02010

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(C[C@@]2([H])O[C@](C)(N3C4=CC=CC=C4C4=C5CNC(=O)C5=C5C6=CC=CC=C6N2C5=C34)[C@]1([H])OC)NC

> <INCHI_IDENTIFIER>
InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1

> <INCHI_KEY>
HKSZLNNOFSGOKW-FYTWVXJKSA-N

> <FORMULA>
C28H26N4O3

> <MOLECULAR_WEIGHT>
466.531

> <EXACT_MASS>
466.200490718

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9972120671006571

> <JCHEM_AVERAGE_POLARIZABILITY>
50.4656569399887

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1^{2,6}.0^{7,28}.0^{8,13}.0^{15,19}.0^{20,27}.0^{21,26}]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one

> <ALOGPS_LOGP>
3.14

> <JCHEM_LOGP>
3.969673164333333

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.109218383080844

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.455578663237372

> <JCHEM_PKA_STRONGEST_BASIC>
9.55356064203119

> <JCHEM_POLAR_SURFACE_AREA>
69.45

> <JCHEM_REFRACTIVITY>
132.37209999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02010

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02970; EXPT02972

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Staurosporine

$$$$