Mrv1909 01262320592D          

 34 38  0  0  0  0            999 V2000
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   -0.8275   -0.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0028   -0.0636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9281   -0.9783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7648   -1.7869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9829   -2.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3093   -0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3643   -1.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3696   -1.8806    0.0000 N   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3254   -0.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1217   -1.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7122   -2.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5063   -1.8943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7101   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1197   -0.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2040    0.6495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0278    0.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4044    1.4245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9570    2.1176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1331    2.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7564    1.3427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7101   -0.7154    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -2.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0528   -3.1356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3756   -3.0997    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3964   -3.9244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3074   -4.3548    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0320   -3.9604    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0795   -2.6693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2866   -5.1795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1210   -4.3188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7359   -4.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4605   -3.9963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7151   -5.2155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
 10 11  2  0  0  0  0
  5  6  1  0  0  0  0
 11 12  1  0  0  0  0
  6  8  2  0  0  0  0
 12 13  2  0  0  0  0
  3  1  1  0  0  0  0
 13 14  1  0  0  0  0
  1  7  2  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  7  4  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
  1  8  1  0  0  0  0
 10  2  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  4  5  2  0  0  0  0
  4 22  1  0  0  0  0
  9 23  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 24  1  0  0  0  0
 24 28  1  0  0  0  0
 28 32  1  6  0  0  0
 25 29  1  1  0  0  0
 27 30  1  1  0  0  0
 26 31  1  6  0  0  0
 32 34  2  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03597

> <DATABASE_NAME>
drugbank

> <SMILES>
O[C@H]1[C@H](O)C(O[C@H]([C@@H]1O)C(O)=O)N1C2=CC=C(Cl)C=C2N=C(N2CCNCC2)C2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C23H25ClN4O6/c24-12-5-6-16-14(11-12)26-21(27-9-7-25-8-10-27)13-3-1-2-4-15(13)28(16)22-19(31)17(29)18(30)20(34-22)23(32)33/h1-6,11,17-20,22,25,29-31H,7-10H2,(H,32,33)/t17-,18-,19+,20-,22?/m1/s1

> <INCHI_KEY>
ZSXDQIIVHSNNGK-GDFBDPINSA-N

> <FORMULA>
C23H25ClN4O6

> <MOLECULAR_WEIGHT>
488.93

> <EXACT_MASS>
488.1462622

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.013987965723182082

> <JCHEM_AVERAGE_POLARIZABILITY>
48.95195136227659

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5S)-6-[6-chloro-10-(piperazin-1-yl)-2,9-diazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,9,12,14-heptaen-2-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.13

> <JCHEM_LOGP>
-1.3261924926516393

> <ALOGPS_LOGS>
-2.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.466603257386787

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9119147442691298

> <JCHEM_PKA_STRONGEST_BASIC>
8.82585034325025

> <JCHEM_POLAR_SURFACE_AREA>
138.09

> <JCHEM_REFRACTIVITY>
124.48799999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.51e-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>
DBMET03597

> <NAME>
Desmethylclozapine glucuronide

$$$$