Mrv1909 08011917312D          

 48 51  0  0  0  0            999 V2000
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    0.0707   -2.2594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6126    1.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8835    0.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7838   -3.3332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1485   -3.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5546    1.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9332   -0.9777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3618   -1.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7040    0.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7068    3.4777    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3615    4.5292    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  2  4  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
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  4 41  1  0  0  0  0
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 31 45  1  0  0  0  0
 31 46  1  0  0  0  0
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 45 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15466

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C=C(NC(=O)C2=CC(NC(=O)C3=CC(NC(=O)C4=CC=C(C=C4)N(CCCl)CCCl)=CN3C)=CN2C)C=C1C(=O)NCCC(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C32H38Cl2N10O4/c1-41-18-22(14-25(41)30(46)37-11-8-28(35)36)39-32(48)27-16-23(19-43(27)3)40-31(47)26-15-21(17-42(26)2)38-29(45)20-4-6-24(7-5-20)44(12-9-33)13-10-34/h4-7,14-19H,8-13H2,1-3H3,(H3,35,36)(H,37,46)(H,38,45)(H,39,48)(H,40,47)

> <INCHI_KEY>
ARKYUICTMUZVEW-UHFFFAOYSA-N

> <FORMULA>
C32H38Cl2N10O4

> <MOLECULAR_WEIGHT>
697.62

> <EXACT_MASS>
696.2454551

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
76.45391664255298

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{4-[bis(2-chloroethyl)amino]benzamido}-N-[5-({5-[(2-carbamimidoylethyl)carbamoyl]-1-methyl-1H-pyrrol-3-yl}carbamoyl)-1-methyl-1H-pyrrol-3-yl]-1-methyl-1H-pyrrole-2-carboxamide

> <ALOGPS_LOGP>
2.60

> <JCHEM_LOGP>
2.408805656666666

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.899042293701513

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.028940830499158

> <JCHEM_PKA_STRONGEST_BASIC>
12.560818637642084

> <JCHEM_POLAR_SURFACE_AREA>
184.3

> <JCHEM_REFRACTIVITY>
203.5480999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{4-[bis(2-chloroethyl)amino]benzamido}-N-[5-({5-[(2-carbamimidoylethyl)carbamoyl]-1-methylpyrrol-3-yl}carbamoyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15466

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Tallimustine

> <SYNONYMS>
Tallimustine

> <SALTS>
Tallimustine hydrochloride

$$$$