Mrv1572004221606522D          

 32 35  0  0  1  0            999 V2000
    3.8843    0.2692    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
    1.2062   -1.9441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4917    3.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9373    3.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9373    1.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4917    1.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4917    4.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9373    4.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9373    0.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4917    0.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062   -0.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8843   -2.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5656   -0.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2228    3.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2228    2.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4917   -0.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9206   -0.7066    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
    3.3700   -1.8624    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5829   -3.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2228   -0.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7279   -1.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2228    4.6559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5656   -2.0460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3700   -0.3758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2228    0.5309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0973   -3.9204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7671   -3.3984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9373   -0.7066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5529   -1.1191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0975   -2.6411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 15  4  1  0  0  0  0
 15  5  1  0  0  0  0
 16  6  1  0  0  0  0
 16  7  1  0  0  0  0
 16 15  1  0  0  0  0
 17  2  1  0  0  0  0
 17 12  2  0  0  0  0
 18 12  1  0  0  0  0
 18 14  1  0  0  0  0
 19  3  1  0  0  0  0
 19 18  2  0  0  0  0
 20 13  1  6  0  0  0
 21 13  1  0  0  0  0
 22 17  1  0  0  0  0
 23 20  1  0  0  0  0
 24  8  1  0  0  0  0
 24  9  1  0  0  0  0
 25 19  1  0  0  0  0
 25 20  1  0  0  0  0
 26  1  1  0  0  0  0
 26 14  1  0  0  0  0
 26 23  1  0  0  0  0
 27 10  1  0  0  0  0
 27 11  1  0  0  0  0
 27 22  1  0  0  0  0
 28 21  2  0  0  0  0
 29 21  1  0  0  0  0
 30 22  2  0  0  0  0
 31 23  2  0  0  0  0
 20 32  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM020602

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]1(CC(O)=O)NC2=C(CN(C)C1=O)C=C(C=C2)C(=O)N1CCC(CC1)C1CCNCC1

> <INCHI_IDENTIFIER>
InChI=1S/C23H32N4O4/c1-26-14-18-12-17(2-3-19(18)25-20(23(26)31)13-21(28)29)22(30)27-10-6-16(7-11-27)15-4-8-24-9-5-15/h2-3,12,15-16,20,24-25H,4-11,13-14H2,1H3,(H,28,29)/t20-/m0/s1

> <INCHI_KEY>
PYZOVVQJTLOHDG-FQEVSTJZSA-N

> <FORMULA>
C23H32N4O4

> <MOLECULAR_WEIGHT>
428.533

> <EXACT_MASS>
428.242355526

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
47.62290784570818

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2S)-7-{[4,4'-bipiperidine]-1-carbonyl}-4-methyl-3-oxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-yl]acetic acid

> <ALOGPS_LOGP>
0.59

> <JCHEM_LOGP>
-2.2021715112624465

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.381716742483459

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6144971644209254

> <JCHEM_PKA_STRONGEST_BASIC>
10.355033362449136

> <JCHEM_POLAR_SURFACE_AREA>
101.97999999999999

> <JCHEM_REFRACTIVITY>
118.97809999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S)-7-{[4,4'-bipiperidine]-1-carbonyl}-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Lotrafiban

> <CAS>
171049-14-2

$$$$