Mrv1909 10112217372D          

 40 44  0  0  1  0            999 V2000
    3.5905    1.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7394    1.4464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1692    0.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3488    0.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8638    0.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1188    0.4923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2265    1.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0527    1.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1151    2.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1994   -0.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0199   -0.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5048    0.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8278   -1.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7052   -1.6401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9091   -0.6605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6937   -0.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8653    0.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2522    0.9534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4675    0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3339    1.1737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2960   -0.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6697   -5.1938    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1026   -5.1901    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7613   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763   -3.9282    0.0000 C   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5 10  2  0  0  0  0
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 11 12  2  0  0  0  0
  3 12  1  0  0  0  0
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 17 18  1  0  0  0  0
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 20 26  1  0  0  0  0
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 27 28  2  0  0  0  0
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 30 32  1  0  0  0  0
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 15 34  1  1  0  0  0
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 34 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB17039

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC(OC(C)C)=C(C=C1)C1=N[C@H]([C@H](N1C(=O)N1CCNC(=O)C1)C1=CC=C(Cl)C=C1)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H30Cl2N4O4/c1-18(2)40-25-16-23(39-3)12-13-24(25)29-34-27(19-4-8-21(31)9-5-19)28(20-6-10-22(32)11-7-20)36(29)30(38)35-15-14-33-26(37)17-35/h4-13,16,18,27-28H,14-15,17H2,1-3H3,(H,33,37)/t27-,28+/m0/s1

> <INCHI_KEY>
BDUHCSBCVGXTJM-WUFINQPMSA-N

> <FORMULA>
C30H30Cl2N4O4

> <MOLECULAR_WEIGHT>
581.49

> <EXACT_MASS>
580.1644109

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0004503667512162719

> <JCHEM_AVERAGE_POLARIZABILITY>
59.76040027372873

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-[4-methoxy-2-(propan-2-yloxy)phenyl]-4,5-dihydro-1H-imidazole-1-carbonyl]piperazin-2-one

> <ALOGPS_LOGP>
5.35

> <JCHEM_LOGP>
5.172591707333334

> <ALOGPS_LOGS>
-5.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.635136706127426

> <JCHEM_PKA_STRONGEST_BASIC>
3.653985399532319

> <JCHEM_POLAR_SURFACE_AREA>
83.47

> <JCHEM_REFRACTIVITY>
154.1573999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.27e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-cyclopropaneamido-N-[hydroxy(2H2)methyl]-4-{[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]amino}pyridazine-3-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB17039

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Nutlin-3

> <SYNONYMS>
2-piperazinone, 4-(((4r,5s)-4,5-bis(4-chlorophenyl)-4,5-dihydro-2-(4-methoxy-2-(1-methylethoxy)phenyl)-1h-imidazol-1-yl)carbonyl)-, rel-

$$$$