Mrv1572004221604492D          

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M  END
> <DATABASE_ID>
CHEM018396

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@](O)(C(O)=O)[C@]([H])(O)C(O)=O.[H][C@](C)(CN(C)C)CN1C2=CC=CC=C2SC2=CC=CC=C12.[H][C@](C)(CN(C)C)CN1C2=CC=CC=C2SC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/2C18H22N2S.C4H6O6/c2*1-14(12-19(2)3)13-20-15-8-4-6-10-17(15)21-18-11-7-5-9-16(18)20;5-1(3(7)8)2(6)4(9)10/h2*4-11,14H,12-13H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)/t2*14-;1-,2+/m00./s1

> <INCHI_KEY>
AJZJIYUOOJLBAU-ZYIUJVGZSA-N

> <FORMULA>
C40H50N4O6S2

> <MOLECULAR_WEIGHT>
746.98

> <EXACT_MASS>
746.317177694

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
33.83415536299857

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S)-2,3-dihydroxybutanedioic acid; bis(dimethyl[(2S)-2-methyl-3-(10H-phenothiazin-10-yl)propyl]amine)

> <ALOGPS_LOGP>
4.82

> <JCHEM_LOGP>
4.410279125333334

> <ALOGPS_LOGS>
-4.55

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.421368309589386

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
93.36789999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.35e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(-)-tartaric acid; bis(dimethyl[(2S)-2-methyl-3-(phenothiazin-10-yl)propyl]amine)

> <JCHEM_VEBER_RULE>
0

> <NAME>
Trimeprazine tartrate

> <CAS>
4330-99-8

$$$$