Mrv1909 05201914272D          

 46 52  0  0  0  0            999 V2000
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    0.2193    4.9209    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    2.3974    4.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1889    3.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7260    4.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5316    4.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB14792

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1N=C2CSCC3=NN(C)C(CSC4=CC5=C(C=CC=C5)C(OCCCC5=C(N(C)C6=C5C=CC(Cl)=C6C2=C1C)C(O)=O)=C4)=C3

> <INCHI_IDENTIFIER>
InChI=1S/C35H34ClN5O3S2/c1-20-31-29(38-40(20)3)19-45-17-22-15-23(41(4)37-22)18-46-24-14-21-8-5-6-9-25(21)30(16-24)44-13-7-10-26-27-11-12-28(36)32(31)33(27)39(2)34(26)35(42)43/h5-6,8-9,11-12,14-16H,7,10,13,17-19H2,1-4H3,(H,42,43)

> <INCHI_KEY>
KBQCEQAXHPIRTF-UHFFFAOYSA-N

> <FORMULA>
C35H34ClN5O3S2

> <MOLECULAR_WEIGHT>
672.26

> <EXACT_MASS>
671.17916

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
69.94179317101784

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
17-chloro-5,13,14,22-tetramethyl-28-oxa-2,9-dithia-5,6,12,13,22-pentaazaheptacyclo[27.7.1.1^{4,7}.0^{11,15}.0^{16,21}.0^{20,24}.0^{30,35}]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30(35),31,33-tridecaene-23-carboxylic acid

> <ALOGPS_LOGP>
6.11

> <JCHEM_LOGP>
6.496702562201227

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2411616873556333

> <JCHEM_PKA_STRONGEST_BASIC>
2.005450807968175

> <JCHEM_POLAR_SURFACE_AREA>
87.10000000000001

> <JCHEM_REFRACTIVITY>
211.6582999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14792

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
AZD-5991

$$$$