Mrv1909 05201915012D          

 38 41  0  0  1  0            999 V2000
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   -4.0116    5.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5827    5.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8682    4.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1537    5.2834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1537    6.1084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4393    4.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4393    4.0459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2752    5.2834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2752    6.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4393    6.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4393    7.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2752    7.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9897    7.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9897    6.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2752    8.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4393    8.9959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9897    9.8209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6571   10.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4022   11.0904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5772   11.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3222   10.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4847   10.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0368   10.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0252   11.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4417   10.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1092   10.5358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7766   10.0509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5217    9.2662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6967    9.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5473    7.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8527    8.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3376    9.0938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
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M  END
> <DATABASE_ID>
DB15224

> <DATABASE_NAME>
drugbank

> <SMILES>
NCCCC[C@H](N)C(=O)NC1=CC=C(C=C1)C(=O)CN1C2=C(C=CC=C2)N=C1C1=NON=C1NCCC#N

> <INCHI_IDENTIFIER>
InChI=1S/C26H29N9O3/c27-13-4-3-6-19(29)26(37)31-18-11-9-17(10-12-18)22(36)16-35-21-8-2-1-7-20(21)32-25(35)23-24(34-38-33-23)30-15-5-14-28/h1-2,7-12,19H,3-6,13,15-16,27,29H2,(H,30,34)(H,31,37)/t19-/m0/s1

> <INCHI_KEY>
NIPZLALJRAHABJ-IBGZPJMESA-N

> <FORMULA>
C26H29N9O3

> <MOLECULAR_WEIGHT>
515.578

> <EXACT_MASS>
515.23933583

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
55.442305875205996

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2,6-diamino-N-{4-[2-(2-{4-[(2-cyanoethyl)amino]-1,2,5-oxadiazol-3-yl}-1H-1,3-benzodiazol-1-yl)acetyl]phenyl}hexanamide

> <ALOGPS_LOGP>
2.51

> <JCHEM_LOGP>
1.3054929233333334

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
15.144341303957596

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.853827492944268

> <JCHEM_PKA_STRONGEST_BASIC>
10.209311833676734

> <JCHEM_POLAR_SURFACE_AREA>
190.76999999999998

> <JCHEM_REFRACTIVITY>
155.16650000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.56e-01 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>
DB15224

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Lisavanbulin

> <SYNONYMS>
Lisavanbulin

$$$$