Mrv1572004221604192D          

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   12.7404   -1.1025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM017887

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(=C(\[H])C(O)=O)C(O)=O.OCCOCCN1CCN(CC1)C1=NC2=CC=CC=C2SC2=CC=CC=C12.OCCOCCN1CCN(CC1)C1=NC2=CC=CC=C2SC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/2C21H25N3O2S.C4H4O4/c2*25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21;5-3(6)1-2-4(7)8/h2*1-8,25H,9-16H2;1-2H,(H,5,6)(H,7,8)/b;;2-1+

> <INCHI_KEY>
ZTHJULTYCAQOIJ-WXXKFALUSA-N

> <FORMULA>
C46H54N6O8S2

> <MOLECULAR_WEIGHT>
883.09

> <EXACT_MASS>
882.344455071

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
42.73114234536344

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-but-2-enedioic acid; bis(2-[2-(4-{2-thia-9-azatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,9,11,13-heptaen-10-yl}piperazin-1-yl)ethoxy]ethan-1-ol)

> <ALOGPS_LOGP>
2.93

> <JCHEM_LOGP>
2.8079425159999998

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.121227695042844

> <JCHEM_PKA_STRONGEST_BASIC>
7.064644318201968

> <JCHEM_POLAR_SURFACE_AREA>
48.3

> <JCHEM_REFRACTIVITY>
114.08539999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fumaric acid; bis(quetiapine)

> <JCHEM_VEBER_RULE>
0

> <NAME>
Quetiapine fumarate

> <CAS>
111974-72-2

> <SYNONYMS>
(2E)-but-2-enedioic acid; bis(2-[2-(4-{2-thia-9-azatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3,5,7,9,12,14-heptaen-10-yl}piperazin-1-yl)ethoxy]ethan-1-ol)

> <TYPES>
Human Neurotoxin

$$$$