Mrv1652309042000222D
26 27 0 0 0 0 999 V2000
10003.235710001.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10002.522010001.0910 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
10003.949210001.0910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10001.870310001.5960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10002.255910000.3196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10003.949210000.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10004.667010001.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10001.870310002.4210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10001.185510001.0910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10001.424810000.3196 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
10003.2357 9999.8552 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10004.6670 9999.8552 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10005.378610001.0910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10000.472010001.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10005.378610000.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9999.758110001.0910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10006.0922 9999.8552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9999.044010001.5052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9998.330010001.0910 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
9997.615910001.5052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9998.743310000.3770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9997.919010000.3770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9996.902110001.0910 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
9997.313210000.3770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9996.184010001.5073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9996.488810000.3770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
4 8 1 0 0 0 0
6 11 1 0 0 0 0
9 14 1 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
20 23 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
23 26 1 0 0 0 0
9 4 2 0 0 0 0
9 10 1 0 0 0 0
10 5 1 0 0 0 0
5 2 2 0 0 0 0
2 4 1 0 0 0 0
3 7 2 0 0 0 0
7 13 1 0 0 0 0
13 15 2 0 0 0 0
15 12 1 0 0 0 0
12 6 2 0 0 0 0
3 6 1 0 0 0 0
M CHG 1 2 1
M END
> <DATABASE_ID>
BMDB0001372
> <DATABASE_NAME>
bmdb
> <SMILES>
CC1=C(CCOP(O)(=O)OP(O)(O)=O)SC=[N+]1CC1=CN=C(C)N=C1N
> <INCHI_IDENTIFIER>
InChI=1S/C12H18N4O7P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21)/p+1
> <INCHI_KEY>
AYEKOFBPNLCAJY-UHFFFAOYSA-O
> <FORMULA>
C12H19N4O7P2S
> <MOLECULAR_WEIGHT>
425.314
> <EXACT_MASS>
425.044967696
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_ATOM_COUNT>
45
> <JCHEM_AVERAGE_POLARIZABILITY>
36.9637991067903
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium
> <ALOGPS_LOGP>
-1.21
> <JCHEM_LOGP>
-5.79955409211528
> <ALOGPS_LOGS>
-3.48
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
3.2177664195972664
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7783059358514746
> <JCHEM_PKA_STRONGEST_BASIC>
5.534004899065866
> <JCHEM_POLAR_SURFACE_AREA>
168.97
> <JCHEM_REFRACTIVITY>
95.1455
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.52e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
thiamin pyrophosphate
> <JCHEM_VEBER_RULE>
0
> <BMDB_ID>
BMDB0001372
> <GENERIC_NAME>
Thiamine pyrophosphate
> <SYNONYMS>
Thaimine pyrophosphate; thiamin diphosphate; thiamin pyrophosphate; thiamin-PPi; thiamine diphosphate; Thiamine pyrophosphate; Thiamine pyrophosphic acid; thiamine-PPi; thiamine-pyrophosphate; ThPP; TPP
$$$$