Mrv0541 02231214372D          
 
 23 26  0  0  0  0            999 V2000
   13.5847   -8.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0879   -7.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2856   -6.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0296   -6.3036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4141   -8.1146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7692   -6.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9382   -7.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6915   -6.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8997   -6.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7020   -7.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2962   -7.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7236   -7.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3396   -7.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1706   -6.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3852   -6.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2104   -8.8370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3835   -8.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9700   -9.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3835  -10.2693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2104  -10.2693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6238   -9.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1389   -7.4474    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.9664  -10.9914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  4  6  1  0  0  0  0
  2  3  1  0  0  0  0
  5  7  1  0  0  0  0
  1  2  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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  2 11  2  0  0  0  0
  7 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  6 15  2  0  0  0  0
  1 16  1  0  0  0  0
 16 17  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
 16 21  1  0  0  0  0
 13 22  1  0  0  0  0
 19 23  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2764

> <DATABASE_NAME>
t3db

> <SMILES>
CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3

> <INCHI_KEY>
QZUDBNBUXVUHMW-UHFFFAOYSA-N

> <FORMULA>
C18H19ClN4

> <MOLECULAR_WEIGHT>
326.823

> <EXACT_MASS>
326.129824335

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
35.76978422413783

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-chloro-10-(4-methylpiperazin-1-yl)-2,9-diazatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,9,11,13-heptaene

> <ALOGPS_LOGP>
3.67

> <JCHEM_LOGP>
3.400241024333333

> <ALOGPS_LOGS>
-3.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.900124965902936

> <JCHEM_PKA_STRONGEST_BASIC>
7.351009067472559

> <JCHEM_POLAR_SURFACE_AREA>
30.870000000000005

> <JCHEM_REFRACTIVITY>
97.35649999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.86e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
clozapine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2764

> <NAME>
Clozapine

> <CAS>
5786-21-0

> <SYNONYMS>
Azaleptine; Cloment; Clonex; Clopin; Clopine; Clopsine; Clorazem; Clozapin; Clozapina; Clozapinum; Clozaril; FazaClo; Lanolept; Lapenax; Leponex; Lodux; Lozapin; Luften; Mezapin; Refract; Refraxol; Sensipin; Sequax; Sizopin; Sizopril; Syclop; Syzopin; Tanyl; Uspen; VERSACLOZ; Zapen; Zapenia; Zapine; Ziproc; Zopin

> <TYPES>
Organic Compound; Organochloride; Amine; Drug; Antipsychotic Agent; Serotonin Antagonist; GABA Antagonist; Metabolite; Synthetic Compound

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