Entry
Name
Pyrithioxine hydrochloride (JAN); Pyrithioxine dihydrochloride hydrate; Pyritinol dihydrochloride
Formula
C16H20N2O4S2. 2HCl. H2O
Exact mass
458.0504
Mol weight
459.4082
Structure
Mol file KCF file DB search
Simcomp
Neighbor
Remark
Efficacy
Nootropic
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303 ]
N NERVOUS SYSTEM
N06 PSYCHOANALEPTICS
N06B PSYCHOSTIMULANTS, AGENTS USED FOR ADHD AND NOOTROPICS
N06BX Other psychostimulants and nootropics
N06BX02 Pyritinol
D02536 Pyrithioxine hydrochloride (JAN)
BRITE hierarchy
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KCF data
Show ATOM 27
1 C8y C 14.7648 -15.9538
2 C8y C 14.7648 -17.3532
3 C8y C 16.0242 -18.0529
4 C8y C 17.2137 -17.3532
5 C8x C 17.2137 -15.9538
6 N5x N 16.0242 -15.2542
7 C1b C 18.4032 -18.0529
8 S3a S 19.5926 -17.3532
9 S3a S 20.8521 -18.0529
10 C1b C 22.0415 -17.3532
11 C8y C 23.2310 -18.0529
12 C8y C 23.2310 -19.4523
13 C8y C 24.4904 -20.1520
14 C8y C 25.6799 -19.4523
15 N5x N 25.6799 -18.0529
16 C8x C 24.4904 -17.3532
17 C1b C 22.0415 -20.1520
18 O1a O 24.4904 -21.5513
19 C1a C 26.8694 -20.1520
20 C1b C 16.0242 -19.4523
21 O1a O 22.0415 -21.5513
22 O1a O 14.7648 -20.1520
23 O1a O 13.5753 -18.0529
24 C1a C 13.5753 -15.2542
25 X Cl 31.5570 -16.5126
26 O0 O 31.8347 -19.5226
27 X Cl 31.5570 -16.5126
BOND 25
1 6 1 1
2 4 7 1
3 1 2 2
4 11 12 2
5 12 13 1
6 13 14 2
7 14 15 1
8 15 16 2
9 16 11 1
10 7 8 1
11 12 17 1
12 2 3 1
13 13 18 1
14 8 9 1
15 14 19 1
16 3 4 2
17 3 20 1
18 9 10 1
19 17 21 1
20 4 5 1
21 20 22 1
22 10 11 1
23 2 23 1
24 5 6 2
25 1 24 1
BRACKET 1 29.9600 -17.2200 29.9600 -15.7500
1 32.4100 -15.7500 32.4100 -17.2200
1 2
ORIGINAL 1 25
REPEAT 1 27