Mrv1909 02012019512D          

 66 70  0  0  0  0            999 V2000
   10.7040   -0.4880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9900   -0.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9950    0.7476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8531   -0.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0024   -0.4980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5711   -0.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5671    2.8068    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7430    1.9808    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3931    1.9827    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.9900   -0.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.9950    0.7476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0074   -1.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB12997

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=N)NCCCCC(=O)NC1=CC(=CC(NC(=O)C2=CC(=NC=N2)C(=O)NC2=C(O[C@@H]3CCNC3)C(NC(=O)CCCCNC(N)=N)=CC(=C2)C(F)(F)F)=C1O[C@@H]1CCNC1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C40H50F6N14O6/c41-39(42,43)21-13-25(57-31(61)5-1-3-9-53-37(47)48)33(65-23-7-11-51-18-23)27(15-21)59-35(63)29-17-30(56-20-55-29)36(64)60-28-16-22(40(44,45)46)14-26(34(28)66-24-8-12-52-19-24)58-32(62)6-2-4-10-54-38(49)50/h13-17,20,23-24,51-52H,1-12,18-19H2,(H,57,61)(H,58,62)(H,59,63)(H,60,64)(H4,47,48,53)(H4,49,50,54)/t23-,24-/m1/s1

> <INCHI_KEY>
QPDYBCZNGUJZDK-DNQXCXABSA-N

> <FORMULA>
C40H50F6N14O6

> <MOLECULAR_WEIGHT>
936.922

> <EXACT_MASS>
936.394194364

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
3.998450191390217

> <JCHEM_AVERAGE_POLARIZABILITY>
91.28353675562205

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N4,N6-bis[3-(5-carbamimidamidopentanamido)-2-[(3R)-pyrrolidin-3-yloxy]-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide

> <ALOGPS_LOGP>
1.67

> <JCHEM_LOGP>
0.6850606054371722

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
4

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
4

> <JCHEM_PKA>
12.721777860357307

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.292830564746216

> <JCHEM_PKA_STRONGEST_BASIC>
11.940394271222242

> <JCHEM_POLAR_SURFACE_AREA>
308.5

> <JCHEM_REFRACTIVITY>
254.48649999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(3aS,4R,10aS)-2-amino-5,10,10-trihydroxy-6-imino-1H,3aH,4H,8H,9H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12997

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Brilacidin

> <SYNONYMS>
Brilacidin; Brilacidina; Brilacidine; Brilacidinum

> <SALTS>
Brilacidin tetrahydrochloride

$$$$