683
  Mrv1909 02072322092D          

 35 39  0  0  0  0            999 V2000
    1.6500   -0.2321    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.8438    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8159   -1.3269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2284    0.4805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7352   -2.2849    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.0726   -0.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5592   -0.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8890   -0.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7428   -0.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4034    0.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9281   -2.1392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1243   -1.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4517   -1.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0718    0.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0454    1.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3328   -2.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6286   -1.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4373   -0.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5102    1.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2227    1.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1523    2.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8648    2.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296    2.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0931   -3.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6284   -3.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9158   -3.0898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2738   -3.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8091   -4.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9864   -4.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0965   -3.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1671   -5.2580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5217   -5.1348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8057   -3.6482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4545   -4.6379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5612   -3.2130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6  8  2  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 20  2  0  0  0  0
 17 18  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
  5 24  1  0  0  0  0
 24 25  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 25 29  1  0  0  0  0
 27 30  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 33  1  0  0  0  0
 29 32  1  0  0  0  0
 28 31  1  0  0  0  0
 30 34  1  0  0  0  0
 30 35  2  0  0  0  0
M  CHG  1   5   1
M  END
> <DATABASE_ID>
DBMET03620

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=[N+](C=C2CN=C(C3=CC=CC=C3F)C3=C(C=CC(Cl)=C3)N12)C1OC(C(O)C(O)C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H21ClFN3O6/c1-11-28(23-21(32)19(30)20(31)22(35-23)24(33)34)10-13-9-27-18(14-4-2-3-5-16(14)26)15-8-12(25)6-7-17(15)29(11)13/h2-8,10,19-23,30-32H,9H2,1H3/p+1

> <INCHI_KEY>
ULVPQZCKSQYJQR-UHFFFAOYSA-O

> <FORMULA>
C24H22ClFN3O6

> <MOLECULAR_WEIGHT>
502.9

> <EXACT_MASS>
502.1175677

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00021064294310768616

> <JCHEM_AVERAGE_POLARIZABILITY>
49.41855428227461

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)-12-chloro-9-(2-fluorophenyl)-3-methyl-2,4lambda5,8-triazatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),3,5,8,11,13-hexaen-4-ylium

> <ALOGPS_LOGP>
0.88

> <JCHEM_LOGP>
-2.578324356011933

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.707577806091777

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6238048906144926

> <JCHEM_PKA_STRONGEST_BASIC>
3.276535936341413

> <JCHEM_POLAR_SURFACE_AREA>
128.39000000000001

> <JCHEM_REFRACTIVITY>
142.66810000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.03e-02 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>
DBMET03620

> <NAME>
Midazolam-N-glucuronide

$$$$