Mrv1909 01172001242D          

 49 51  0  0  0  0            999 V2000
    0.0493   -1.9791    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9853    3.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0964    3.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5727    4.3952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2377    3.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3238    2.4563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1482    2.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5617    1.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5591    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2292    0.9903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8431    0.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5571    0.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3839    1.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3114    0.5187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8937    1.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6918    0.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6761    1.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9918    0.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8152    0.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0246    0.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3302    1.4237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3380   -0.4579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1605   -0.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5759   -1.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5704    0.2612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2449   -1.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8601   -2.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5731   -2.0540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3984   -1.2478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7772   -3.2902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4855   -3.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4843   -4.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2008   -3.2889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7695   -4.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1940   -4.9339    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.9467   -0.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2813    2.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4227    0.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5739    5.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0224    4.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1943    4.9700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6355    3.6108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4394    3.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0270    3.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8269    3.4619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4145    2.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2106    3.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2039    2.0808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0  0  0  0
  3  7  1  0  0  0  0
 24 25  1  0  0  0  0
 11 12  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  9  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 25  1  0  0  0  0
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  7  8  1  0  0  0  0
 31 32  1  0  0  0  0
 15 16  1  0  0  0  0
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  3  4  2  0  0  0  0
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  8  9  1  0  0  0  0
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  6  2  2  0  0  0  0
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 20 23  1  0  0  0  0
 47 48  1  0  0  0  0
  2  3  1  0  0  0  0
 47 49  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002027

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CN1C=C(NC(=O)C2=CC(NC(=O)C3=CC(NC(=O)C4=CC(NC(=O)C(Br)=C)=CN4C)=CN3C)=CN2C)C=C1C(=O)NCCN=C(N)N

> <INCHI_IDENTIFIER>
InChI=1S/C30H35BrN12O5.ClH/c1-16(31)25(44)36-17-9-22(41(3)12-17)27(46)38-19-11-24(43(5)14-19)29(48)39-20-10-23(42(4)15-20)28(47)37-18-8-21(40(2)13-18)26(45)34-6-7-35-30(32)33;/h8-15H,1,6-7H2,2-5H3,(H,34,45)(H,36,44)(H,37,47)(H,38,46)(H,39,48)(H4,32,33,35);1H

> <INCHI_KEY>
IPKHXIAPPAKHTB-UHFFFAOYSA-N

> <FORMULA>
C30H36BrClN12O5

> <MOLECULAR_WEIGHT>
760.05

> <EXACT_MASS>
758.180353

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999648268275206

> <JCHEM_AVERAGE_POLARIZABILITY>
70.7350279973964

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(4-{4-[4-(2-bromoprop-2-enamido)-1-methyl-1H-pyrrole-2-amido]-1-methyl-1H-pyrrole-2-amido}-1-methyl-1H-pyrrole-2-amido)-N-{2-[(diaminomethylidene)amino]ethyl}-1-methyl-1H-pyrrole-2-carboxamide hydrochloride

> <ALOGPS_LOGP>
2.49

> <JCHEM_LOGP>
0.4377663880435765

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.994352166520077

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.097882466211239

> <JCHEM_PKA_STRONGEST_BASIC>
11.464092169464728

> <JCHEM_POLAR_SURFACE_AREA>
229.62

> <JCHEM_REFRACTIVITY>
190.25719999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
edaglitazone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002027

> <NAME>
Brostallicin hydrochloride

> <DRUG_DRUGBANK_ID>
DB06598

> <DRUG_NAME>
Brostallicin

> <CAS_NUMBER>
203258-38-2

> <UNII>
1DKC476797

$$$$