THK
Mrv0541 02241214132D
29 32 0 0 0 0 999 V2000
0.5209 0.6321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0730 1.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8799 1.0737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1349 0.2891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8633 0.6764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5829 -0.3240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7759 -0.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2860 0.8036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8381 0.1905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6450 0.3621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1971 -0.2510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7491 0.3621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5561 0.1905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1081 0.8036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8532 1.5883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4052 2.2014 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.0462 1.7598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4942 1.1467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6428 -0.3611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4598 -0.2462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9677 -0.8963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6586 -1.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1666 -2.3114 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.8417 -1.7761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3338 -1.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5296 -0.7359 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.7846 -1.5206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6096 -1.5206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8645 -0.7359 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 19 1 0 0 0 0
6 7 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
11 26 1 0 0 0 0
11 29 1 0 0 0 0
12 13 2 0 0 0 0
12 18 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
17 18 2 0 0 0 0
19 20 2 0 0 0 0
19 25 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
24 25 2 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
M END
> <DATABASE_ID>
DB08622
> <DATABASE_NAME>
drugbank
> <SMILES>
OC1(CCN(CCCC2(SCCS2)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C23H27ClFNOS2/c24-20-6-2-18(3-7-20)22(27)11-14-26(15-12-22)13-1-10-23(28-16-17-29-23)19-4-8-21(25)9-5-19/h2-9,27H,1,10-17H2
> <INCHI_KEY>
InChIKey=KVDKNVPAAQKHKD-UHFFFAOYSA-N
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_AVERAGE_POLARIZABILITY>
47.82283741362414
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_EXACT_MASS>
451.120661783
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_FORMULA>
C23H27ClFNOS2
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
4-(4-chlorophenyl)-1-{3-[2-(4-fluorophenyl)-1,3-dithiolan-2-yl]propyl}piperidin-4-ol
> <ALOGPS_LOGP>
4.71
> <JCHEM_LOGP>
5.327042142333335
> <ALOGPS_LOGS>
-6.51
> <JCHEM_MASS>
452.048
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.964863019221845
> <JCHEM_PKA_STRONGEST_BASIC>
8.690164004560474
> <JCHEM_POLAR_SURFACE_AREA>
23.47
> <JCHEM_REFRACTIVITY>
124.89199999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.41e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4-(4-chlorophenyl)-1-{3-[2-(4-fluorophenyl)-1,3-dithiolan-2-yl]propyl}piperidin-4-ol
> <JCHEM_VEBER_RULE>
1
> <DRUGBANK_ID>
DB08622
> <DRUG_GROUPS>
experimental
> <GENERIC_NAME>
4-(4-CHLORO-PHENYL)-1-{3-[2-(4-FLUORO-PHENYL)-[1,3]DITHIOLAN-2-YL]-PROPYL}-PIPERIDIN-4-OL
$$$$