Mrv1572004221605162D
33 38 0 0 0 0 999 V2000
5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1514 -6.2557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8158 -5.5020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9719 -6.1695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 2.4750 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3 1 2 0 0 0 0
4 2 2 0 0 0 0
5 1 1 0 0 0 0
6 2 1 0 0 0 0
7 3 1 0 0 0 0
8 4 1 0 0 0 0
10 9 2 0 0 0 0
13 11 1 0 0 0 0
14 12 1 0 0 0 0
19 9 1 0 0 0 0
19 15 2 0 0 0 0
19 16 1 0 0 0 0
20 5 2 0 0 0 0
21 6 2 0 0 0 0
22 10 1 0 0 0 0
23 15 1 0 0 0 0
23 22 2 0 0 0 0
24 7 2 0 0 0 0
24 20 1 0 0 0 0
25 8 2 0 0 0 0
25 21 1 0 0 0 0
26 17 1 0 0 0 0
27 11 1 0 0 0 0
27 12 1 0 0 0 0
27 16 1 0 0 0 0
28 13 1 0 0 0 0
28 14 1 0 0 0 0
28 17 1 0 0 0 0
29 20 1 0 0 0 0
29 21 1 0 0 0 0
29 26 1 0 0 0 0
30 26 2 0 0 0 0
31 18 1 0 0 0 0
31 22 1 0 0 0 0
32 18 1 0 0 0 0
32 23 1 0 0 0 0
33 24 1 0 0 0 0
33 25 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0252209
> <DATABASE_NAME>
hmdb
> <SMILES>
O=C(CN1CCN(CC2=CC3=C(OCO3)C=C2)CC1)N1C2=CC=CC=C2SC2=CC=CC=C12
> <INCHI_IDENTIFIER>
InChI=1S/C26H25N3O3S/c30-26(29-20-5-1-3-7-24(20)33-25-8-4-2-6-21(25)29)17-28-13-11-27(12-14-28)16-19-9-10-22-23(15-19)32-18-31-22/h1-10,15H,11-14,16-18H2
> <INCHI_KEY>
UBAJTZKNDCEGKL-UHFFFAOYSA-N
> <FORMULA>
C26H25N3O3S
> <MOLECULAR_WEIGHT>
459.56
> <EXACT_MASS>
459.161662851
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
58
> <JCHEM_AVERAGE_POLARIZABILITY>
49.486694079402625
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-{4-[(2H-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl}-1-(10H-phenothiazin-10-yl)ethan-1-one
> <ALOGPS_LOGP>
3.55
> <JCHEM_LOGP>
4.034809000666666
> <ALOGPS_LOGS>
-4.25
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
16.180473541432402
> <JCHEM_PKA_STRONGEST_BASIC>
6.637354496857227
> <JCHEM_POLAR_SURFACE_AREA>
45.25
> <JCHEM_REFRACTIVITY>
130.29919999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.59e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
fenoverine
> <JCHEM_VEBER_RULE>
0
$$$$