Mrv1909 05201914542D          

 37 41  0  0  1  0            999 V2000
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    8.2552   -6.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4193   -5.8459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB15151

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1CCN(CCCNC(=O)C[C@@H]2N=C(C3=C(SC(C)=C3C)N3C(C)=NN=C23)C2=CC=C(Cl)C=C2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C27H34ClN7OS/c1-17-18(2)37-27-24(17)25(20-6-8-21(28)9-7-20)30-22(26-32-31-19(3)35(26)27)16-23(36)29-10-5-11-34-14-12-33(4)13-15-34/h6-9,22H,5,10-16H2,1-4H3,(H,29,36)/t22-/m0/s1

> <INCHI_KEY>
PKQXLRYFPSZKDU-QFIPXVFZSA-N

> <FORMULA>
C27H34ClN7OS

> <MOLECULAR_WEIGHT>
540.13

> <EXACT_MASS>
539.2234076

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
60.27141009787926

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetraazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide

> <ALOGPS_LOGP>
3.54

> <JCHEM_LOGP>
3.3982821716666662

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
18.29441696092142

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.468815736646032

> <JCHEM_PKA_STRONGEST_BASIC>
8.095605823203256

> <JCHEM_POLAR_SURFACE_AREA>
78.64999999999999

> <JCHEM_REFRACTIVITY>
161.42499999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.62e-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>
DB15151

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
RO-6870810

$$$$