Mrv0541 07091309062D          

 35 39  0  0  0  0            999 V2000
    5.6480   -3.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1237    0.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9401    1.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5189    0.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1517    1.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6673    1.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556    1.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7548   -1.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4673   -2.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3968   -0.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1094   -1.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0884    0.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837    0.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7305    0.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8768    0.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5470    1.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0604    1.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5181    3.7578    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8037    4.1703    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5181    2.9328    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0892    3.7578    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2162   -0.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037    2.5203    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3747    4.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6953    0.6078    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3912   -0.1120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2900   -2.3419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741   -0.8553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037    1.6953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2326    4.1703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037    4.9953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2326    2.5203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6603    3.7578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3747    4.9953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0892    2.9328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  6  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 13  6  1  0  0  0  0
 13 12  2  0  0  0  0
 14  4  2  0  0  0  0
 15 12  1  0  0  0  0
 16  5  2  0  0  0  0
 16 14  1  0  0  0  0
 17  7  1  0  0  0  0
 17 15  2  0  0  0  0
 19 18  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 14  1  0  0  0  0
 23 20  1  0  0  0  0
 21 24  1  1  0  0  0
 25 13  1  0  0  0  0
 26 15  1  0  0  0  0
 26 22  2  0  0  0  0
 27  1  1  0  0  0  0
 27  8  1  0  0  0  0
 27  9  1  0  0  0  0
 28 10  1  0  0  0  0
 28 11  1  0  0  0  0
 28 22  1  0  0  0  0
 29 16  1  0  0  0  0
 29 17  1  0  0  0  0
 23 29  1  1  0  0  0
 18 30  1  1  0  0  0
 19 31  1  6  0  0  0
 20 32  1  6  0  0  0
 33 24  2  0  0  0  0
 34 24  1  0  0  0  0
 35 21  1  0  0  0  0
 35 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00102

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1CCN(CC1)C1=NC2=C(C=CC(Cl)=C2)N([C@H]2O[C@H]([C@H](O)[C@@H](O)[C@@H]2O)C(O)=O)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C24H27ClN4O6/c1-27-8-10-28(11-9-27)22-14-4-2-3-5-16(14)29(17-7-6-13(25)12-15(17)26-22)23-20(32)18(30)19(31)21(35-23)24(33)34/h2-7,12,18-21,23,30-32H,8-11H2,1H3,(H,33,34)/t18-,19-,20+,21-,23+/m1/s1

> <INCHI_KEY>
YWWIDMPXCSUNRD-VZWAGXQNSA-N

> <FORMULA>
C24H27ClN4O6

> <MOLECULAR_WEIGHT>
502.947

> <EXACT_MASS>
502.161912323

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.3151979338744303

> <JCHEM_AVERAGE_POLARIZABILITY>
51.02778748944908

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5S,6S)-6-[6-chloro-10-(4-methylpiperazin-1-yl)-2,9-diazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.12

> <JCHEM_LOGP>
-1.2022870925855842

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.46651822346773

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.908155585400269

> <JCHEM_PKA_STRONGEST_BASIC>
7.3356014419081275

> <JCHEM_POLAR_SURFACE_AREA>
129.3

> <JCHEM_REFRACTIVITY>
129.78269999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.57e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00102

> <NAME>
Clozapine 5-N-glucuronide

$$$$