Mrv0541 05031422022D          

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    6.8005    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1628   -1.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2513    2.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4114    0.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4184   -4.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1651    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5839   -1.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3716    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3716    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8302    2.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7440    1.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4184   -3.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8325    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6171   -0.2549    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8325    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5870    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8721   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1021    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1628    2.7647    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0097    1.1237    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2513   -1.3054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2031   -2.9902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6880   -3.6576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2685   -1.0026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0974    0.4505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB04330

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(O[C@@]2(C(=O)C3=C(C=C(C)C=C3)C2=O)[C@]([H])(C(O)=O)[C@]1([H])C(=O)NC1=CC=C(C=C1)C1=CSN=N1)C1=CC(Cl)=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H19Cl2N3O6S/c1-13-2-8-17-18(10-13)26(36)29(25(17)35)23(28(38)39)22(24(40-29)15-5-9-19(30)20(31)11-15)27(37)32-16-6-3-14(4-7-16)21-12-41-34-33-21/h2-12,22-24H,1H3,(H,32,37)(H,38,39)/t22-,23-,24-,29+/m0/s1

> <INCHI_KEY>
KNRVCCXHLSHTFW-HGPRPZRGSA-N

> <FORMULA>
C29H19Cl2N3O6S

> <MOLECULAR_WEIGHT>
608.449

> <EXACT_MASS>
607.037161459

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.999168374513307

> <JCHEM_AVERAGE_POLARIZABILITY>
59.07476966856575

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3'R,4'S,5'R)-5'-(3,4-dichlorophenyl)-6-methyl-1,3-dioxo-4'-{[4-(1,2,3-thiadiazol-4-yl)phenyl]carbamoyl}-1,3-dihydrospiro[indene-2,2'-oxolane]-3'-carboxylic acid

> <ALOGPS_LOGP>
5.06

> <JCHEM_LOGP>
5.933008536666668

> <ALOGPS_LOGS>
-5.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.439999588284632

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.920479604332337

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4525724329865029

> <JCHEM_POLAR_SURFACE_AREA>
135.55

> <JCHEM_REFRACTIVITY>
152.60399999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.42e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04330

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00194

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Bilh 434

$$$$