680
Mrv0541 02231214552D
30 33 0 0 0 0 999 V2000
4.5073 -2.6666 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.6498 2.2827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2216 0.2205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8480 -0.9914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1384 -2.2315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0786 1.4578 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5073 -1.0169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4192 -0.9969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7929 1.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0786 2.2827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3641 1.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7929 0.2205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3641 2.6951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6498 1.4578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5073 -0.1920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2216 -1.4293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7929 -1.4293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2216 -2.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7929 -2.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9591 -0.9883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0555 -0.9883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9591 -2.6951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7064 -1.4121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0555 -2.6951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7064 -2.2713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3081 -1.4121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3081 -2.2713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1352 -1.4066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5639 -1.4011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2767 -0.9859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 19 1 0 0 0 0
2 13 1 0 0 0 0
2 14 1 0 0 0 0
3 15 2 0 0 0 0
4 28 1 0 0 0 0
4 29 1 0 0 0 0
5 28 2 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
8 23 1 0 0 0 0
8 28 1 0 0 0 0
9 12 1 0 0 0 0
10 13 1 0 0 0 0
11 14 1 0 0 0 0
12 15 1 0 0 0 0
16 18 2 0 0 0 0
16 20 1 0 0 0 0
17 19 1 0 0 0 0
17 21 2 0 0 0 0
18 22 1 0 0 0 0
19 24 2 0 0 0 0
20 23 2 0 0 0 0
21 26 1 0 0 0 0
22 25 2 0 0 0 0
23 25 1 0 0 0 0
24 27 1 0 0 0 0
26 27 2 0 0 0 0
29 30 1 0 0 0 0
M END
> <DATABASE_ID>
DB00680
> <DATABASE_NAME>
drugbank
> <SMILES>
CCOC(=O)NC1=CC2=C(SC3=CC=CC=C3N2C(=O)CCN2CCOCC2)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C22H25N3O4S/c1-2-29-22(27)23-16-7-8-20-18(15-16)25(17-5-3-4-6-19(17)30-20)21(26)9-10-24-11-13-28-14-12-24/h3-8,15H,2,9-14H2,1H3,(H,23,27)
> <INCHI_KEY>
InChIKey=FUBVWMNBEHXPSU-UHFFFAOYSA-N
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
45.26945016074669
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_EXACT_MASS>
427.156576993
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_FORMULA>
C22H25N3O4S
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
ethyl N-{10-[3-(morpholin-4-yl)propanoyl]-10H-phenothiazin-2-yl}carbamate
> <ALOGPS_LOGP>
3.04
> <JCHEM_LOGP>
3.0723045793333315
> <ALOGPS_LOGS>
-4.10
> <JCHEM_MASS>
427.517
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
18.467498121585702
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.896780583485786
> <JCHEM_PKA_STRONGEST_BASIC>
6.733870128078027
> <JCHEM_POLAR_SURFACE_AREA>
71.11
> <JCHEM_REFRACTIVITY>
118.87870000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.39e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
moricizine
> <JCHEM_VEBER_RULE>
0
> <DRUGBANK_ID>
DB00680
> <DRUG_GROUPS>
approved; withdrawn
> <GENERIC_NAME>
Moricizine
> <SYNONYMS>
Ethmozin; Etmozin; Moracizin; Moracizina; Moracizine; Moracizinum
> <BRANDS>
Ethmozine; Etmozins
> <SALTS>
moricizine hydrochloride
$$$$