Mrv0541 07041312022D          

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    0.9807   -0.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1407   -0.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5004   -1.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1351   -2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9106   -1.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6411   -2.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9932   -1.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8115   -1.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3769   -0.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9653   -2.2089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7114   -2.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3893   -2.0908    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3212   -1.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9991   -0.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7452   -1.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8134   -1.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1354   -2.4429    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2036   -3.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5257   -3.7352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5938   -4.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9159   -5.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1698   -4.6754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1016   -3.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7795   -3.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4918   -5.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7130   -4.8734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -5.5300    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6836   -6.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4737   -5.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0745   -6.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8852   -7.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0952   -7.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET00891

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1C2CCC1C1C2C(=O)N(C[C@@H]2CCCC[C@H]2CN2CCN(CC2)C2=NSC3=C2C=CC=C3)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H36N4O3S/c33-25-20-9-10-21(25)24-23(20)27(34)32(28(24)35)16-18-6-2-1-5-17(18)15-30-11-13-31(14-12-30)26-19-7-3-4-8-22(19)36-29-26/h3-4,7-8,17-18,20-21,23-25,33H,1-2,5-6,9-16H2/t17-,18-,20?,21?,23?,24?,25?/m0/s1

> <INCHI_KEY>
VKVBDORNIIAKBR-UJKUZCFGSA-N

> <FORMULA>
C28H36N4O3S

> <MOLECULAR_WEIGHT>
508.675

> <EXACT_MASS>
508.250811728

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9691481360045509

> <JCHEM_AVERAGE_POLARIZABILITY>
56.962090340272745

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{[(1R,2R)-2-{[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl}cyclohexyl]methyl}-10-hydroxy-4-azatricyclo[5.2.1.0^{2,6}]decane-3,5-dione

> <ALOGPS_LOGP>
3.95

> <JCHEM_LOGP>
3.325738682333331

> <ALOGPS_LOGS>
-4.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.637960659482827

> <JCHEM_PKA_STRONGEST_BASIC>
8.496545245078176

> <JCHEM_POLAR_SURFACE_AREA>
76.98

> <JCHEM_REFRACTIVITY>
140.8459

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00891

> <NAME>
ID14326

$$$$