Mrv1909 11302222232D          

 41 44  0  0  1  0            999 V2000
    6.2029   -2.3427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7904   -1.6282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2029   -0.9137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7904   -0.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2029    0.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7904    1.2297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9654    1.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5529    0.5152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5529    1.9441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7279    1.9441    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3700    1.2008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5656    1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3821    0.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9868   -0.3482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8032   -1.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0149   -1.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4101   -0.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5937   -0.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9206    1.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062    1.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4917    1.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4917    2.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062    2.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9206    2.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5656    2.8710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3821    3.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5937    3.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9889    3.3574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4101    4.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2144    4.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6058    4.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2265    5.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4382    5.7703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2546    6.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5337    6.8178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8594    7.1358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3700    2.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8843    3.3325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4404   -0.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0279   -0.9137    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
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M  END
> <DATABASE_ID>
DB17270

> <DATABASE_NAME>
drugbank

> <SMILES>
CNC1=CC(NC(=O)N[C@@H]2N=C(C3=NC=CC=C3)C3=CC=CC=C3N(CC(=O)C(C)(C)COC(C)=O)C2=O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H32N6O5/c1-19(37)41-18-30(2,3)25(38)17-36-24-14-6-5-12-22(24)26(23-13-7-8-15-32-23)34-27(28(36)39)35-29(40)33-21-11-9-10-20(16-21)31-4/h5-16,27,31H,17-18H2,1-4H3,(H2,33,35,40)/t27-/m0/s1

> <INCHI_KEY>
GPEYTRIZYSZRRK-MHZLTWQESA-N

> <FORMULA>
C30H32N6O5

> <MOLECULAR_WEIGHT>
556.623

> <EXACT_MASS>
556.243418154

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.002025577851825313

> <JCHEM_AVERAGE_POLARIZABILITY>
58.00032298511716

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,2-dimethyl-4-[(3R)-3-({[3-(methylamino)phenyl]carbamoyl}amino)-2-oxo-5-(pyridin-2-yl)-2,3-dihydro-1H-1,4-benzodiazepin-1-yl]-3-oxobutyl acetate

> <ALOGPS_LOGP>
3.10

> <JCHEM_LOGP>
3.211421526000001

> <ALOGPS_LOGS>
-5.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.046596845487716

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.244547326686721

> <JCHEM_PKA_STRONGEST_BASIC>
4.307690556906566

> <JCHEM_POLAR_SURFACE_AREA>
142.09

> <JCHEM_REFRACTIVITY>
154.3678

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.48e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,2-dimethyl-4-[(3R)-3-({[3-(methylamino)phenyl]carbamoyl}amino)-2-oxo-5-(pyridin-2-yl)-3H-1,4-benzodiazepin-1-yl]-3-oxobutyl acetate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB17270

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Ceclazepide

> <SYNONYMS>
(r)-1-(1-(4-acetoxy-3,3-dimethyl-2-oxo-butyl)-2-oxo-5-(pyridin-2-yl)-2,3-dihydro-1h-benzo(e)(1,4)diazepin-3-yl)-3-(3-methylamino-phenyl)-urea; Urea, n-((3r)-1-(4-(acetyloxy)-3,3-dimethyl-2-oxobutyl)-2,3-dihydro-2-oxo-5-(2-pyridinyl)-1h-1,4-benzodiazepin-3-yl)-n'-(3-(methylamino)phenyl)-

$$$$