Mrv0541 02231217582D          

 38 42  0  0  1  0            999 V2000
    6.3494   -2.9062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7695   -0.5222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8823   -1.0984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.9800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8478   -1.5242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3993   -4.3755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7944    2.3731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3812   -0.3658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6379   -0.0079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2772   -2.3929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1124    0.9800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7211    1.3472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4587   -1.2217    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7524   -1.7112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9781   -1.3384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9205   -0.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3081    0.7965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1245   -0.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7937    1.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060   -1.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9687    1.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4543    0.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0246   -2.7423    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7465   -2.3430    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1813   -3.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -3.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3556    1.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6076   -1.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1599    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4031    2.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2659   -1.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2074    2.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8090    3.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7686    2.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5254    1.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4733    3.7411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0559    4.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8938    4.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1 26  1  0  0  0  0
  2 18  2  0  0  0  0
  3 20  2  0  0  0  0
  4 22  2  0  0  0  0
 24  5  1  6  0  0  0
  5 28  1  0  0  0  0
  6 26  2  0  0  0  0
  7 27  2  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 18  1  0  0  0  0
  9 16  1  0  0  0  0
  9 22  1  0  0  0  0
 10 20  1  0  0  0  0
 23 10  1  6  0  0  0
 17 11  1  6  0  0  0
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 12 29  2  0  0  0  0
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 17 19  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 29  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  2  0  0  0  0
 32 34  1  0  0  0  0
 32 36  2  0  0  0  0
 33 37  1  0  0  0  0
 34 35  2  0  0  0  0
 36 38  1  0  0  0  0
 37 38  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04875

> <DATABASE_NAME>
drugbank

> <SMILES>
CCO[C@@H]1OC(=O)C[C@@H]1NC(=O)[C@@H]1CCCN2N1C(=O)[C@H](CCC2=O)NC(=O)C1=NC=CC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C26H29N5O7/c1-2-37-26-18(14-21(33)38-26)29-23(34)19-8-5-13-30-20(32)10-9-17(25(36)31(19)30)28-24(35)22-16-7-4-3-6-15(16)11-12-27-22/h3-4,6-7,11-12,17-19,26H,2,5,8-10,13-14H2,1H3,(H,28,35)(H,29,34)/t17-,18-,19-,26+/m0/s1

> <INCHI_KEY>
CXAGHAZMQSCAKJ-WAHHBDPQSA-N

> <FORMULA>
C26H29N5O7

> <MOLECULAR_WEIGHT>
523.5378

> <EXACT_MASS>
523.206698307

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.5485867061300007e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
52.38180270706679

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(4S,7S)-4-{[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]carbamoyl}-6,10-dioxo-octahydro-1H-pyridazino[1,2-a][1,2]diazepin-7-yl]isoquinoline-1-carboxamide

> <ALOGPS_LOGP>
0.16

> <JCHEM_LOGP>
0.0704327990000004

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.325534025753909

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.261165926783264

> <JCHEM_PKA_STRONGEST_BASIC>
2.490987382661031

> <JCHEM_POLAR_SURFACE_AREA>
147.24

> <JCHEM_REFRACTIVITY>
131.0349

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.87e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04875

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Pralnacasan

> <SYNONYMS>
Pralnacasan

$$$$