Mrv1652306031606252D
29 32 0 0 0 0 999 V2000
-2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -2.8875 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
5.0013 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
2.1434 -0.4125 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
4.2868 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
0.7145 2.0625 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 -1.2375 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
4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -2.8875 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
2.8579 -2.4750 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
0.7145 1.2375 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
-0.0000 0.8250 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
4.2868 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -1.6500 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
-0.0000 -0.0000 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 1 0 0 0 0
5 4 2 0 0 0 0
7 3 1 0 0 0 0
8 4 1 0 0 0 0
9 5 1 0 0 0 0
11 10 2 0 0 0 0
12 6 1 0 0 0 0
13 6 1 0 0 0 0
16 14 1 0 0 0 0
17 15 1 0 0 0 0
19 10 1 0 0 0 0
19 18 2 0 0 0 0
20 8 2 0 0 0 0
21 18 1 0 0 0 0
22 7 1 0 0 0 0
22 19 1 0 0 0 0
23 9 2 0 0 0 0
23 20 1 0 0 0 0
24 11 1 0 0 0 0
24 21 2 0 0 0 0
25 2 1 0 0 0 0
25 14 1 0 0 0 0
25 15 1 0 0 0 0
26 12 1 0 0 0 0
26 16 1 0 0 0 0
26 17 1 0 0 0 0
27 13 1 0 0 0 0
27 20 1 0 0 0 0
27 21 1 0 0 0 0
28 22 2 0 0 0 0
29 23 1 0 0 0 0
29 24 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0249456
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCC(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCN(C)CC2)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C24H31N3OS/c1-3-7-22(28)19-10-11-24-21(18-19)27(20-8-4-5-9-23(20)29-24)13-6-12-26-16-14-25(2)15-17-26/h4-5,8-11,18H,3,6-7,12-17H2,1-2H3
> <INCHI_KEY>
DVLBYTMYSMAKHP-UHFFFAOYSA-N
> <FORMULA>
C24H31N3OS
> <MOLECULAR_WEIGHT>
409.59
> <EXACT_MASS>
409.218783804
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
60
> <JCHEM_AVERAGE_POLARIZABILITY>
47.63263244341073
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
1-{10-[3-(4-methylpiperazin-1-yl)propyl]-10H-phenothiazin-2-yl}butan-1-one
> <ALOGPS_LOGP>
4.34
> <JCHEM_LOGP>
4.480827175666665
> <ALOGPS_LOGS>
-4.60
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA_STRONGEST_ACIDIC>
17.29327777725598
> <JCHEM_PKA_STRONGEST_BASIC>
7.859010364313108
> <JCHEM_POLAR_SURFACE_AREA>
26.79
> <JCHEM_REFRACTIVITY>
124.63229999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.03e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
butaperazine
> <JCHEM_VEBER_RULE>
1
$$$$