Mrv1909 02072320472D          

 36 40  0  0  0  0            999 V2000
    4.9992    1.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8445    2.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3747    0.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0654    2.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8483   -1.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0283   -1.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0060   -0.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5732   -0.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4857    0.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7654   -2.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3371   -1.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337   -0.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5956    1.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1860   -0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4409    1.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6972   -0.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4456   -1.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9712    0.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1571   -1.1581    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6618    2.1968    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6423   -1.4348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2145    0.9047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8728   -0.9173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5839   -2.4868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9036   -3.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4049   -3.9044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7221   -3.3505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0419   -4.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5432   -4.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7247   -4.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8604   -4.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8630   -5.5287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2260   -5.3221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5864   -3.8011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3592   -3.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1802   -4.9748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
 11  5  1  0  0  0  0
 11  7  2  0  0  0  0
 12  8  2  0  0  0  0
 12  9  1  0  0  0  0
 13  3  2  0  0  0  0
 14  7  1  0  0  0  0
 15  4  2  0  0  0  0
 15 13  1  0  0  0  0
 16  6  1  0  0  0  0
 16 14  2  0  0  0  0
 17 10  1  0  0  0  0
 18 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19 11  1  0  0  0  0
 20 15  1  0  0  0  0
 21  8  1  0  0  0  0
 21 17  2  0  0  0  0
 22  9  1  0  0  0  0
 22 18  2  0  0  0  0
 23 12  1  0  0  0  0
 23 16  1  0  0  0  0
 23 17  1  0  0  0  0
 24 10  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 26 30  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 26 34  1  0  0  0  0
 31 36  2  0  0  0  0
 31 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03616

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1C(O)C(OCC2=NC=C3CN=C(C4=CC=CC=C4F)C4=C(C=CC(Cl)=C4)N23)OC(C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H21ClFN3O7/c25-11-5-6-16-14(7-11)18(13-3-1-2-4-15(13)26)28-9-12-8-27-17(29(12)16)10-35-24-21(32)19(30)20(31)22(36-24)23(33)34/h1-8,19-22,24,30-32H,9-10H2,(H,33,34)

> <INCHI_KEY>
ICIUMXQTLQXWGL-UHFFFAOYSA-N

> <FORMULA>
C24H21ClFN3O7

> <MOLECULAR_WEIGHT>
517.89

> <EXACT_MASS>
517.1052059

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9959303893336479

> <JCHEM_AVERAGE_POLARIZABILITY>
49.779962076884864

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{[12-chloro-9-(2-fluorophenyl)-2,4,8-triazatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),3,5,8,11,13-hexaen-3-yl]methoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
2.02

> <JCHEM_LOGP>
0.3873034853426838

> <ALOGPS_LOGS>
-3.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.227389847551127

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8707346165128795

> <JCHEM_PKA_STRONGEST_BASIC>
4.643600737607653

> <JCHEM_POLAR_SURFACE_AREA>
146.63

> <JCHEM_REFRACTIVITY>
133.4126

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.92e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03616

> <NAME>
1-hydroxymidazolam-O-glucuronide

$$$$