Mrv1652308122017322D
26 28 0 0 0 0 999 V2000
9998.3952 9998.0327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10000.1833 9998.0244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10000.6909 9999.8850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10001.4069 9999.4715 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
10002.1209 9999.8850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10002.8348 9999.4715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10003.5487 9999.8850 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10004.2647 9999.4715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10004.9807 9999.8850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10004.2647 9998.6467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10003.548710000.7095 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9999.3068 9999.9658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9998.8943 9998.6962 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9999.7193 9998.6962 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9999.9742 9999.4808 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9995.8129 9999.9953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9995.5580 9999.2108 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9996.1101 9998.5976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9996.9171 9998.7691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9997.1720 9999.5537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9996.619910000.1669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9997.9257 9999.8892 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9997.839510000.7097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9997.032610000.8812 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9998.6401 9999.4766 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9995.260910000.6084 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 6 0 0 0
8 9 1 0 0 0 0
8 10 2 0 0 0 0
13 1 1 1 0 0 0
14 2 1 1 0 0 0
13 14 1 0 0 0 0
15 3 1 6 0 0 0
14 15 1 0 0 0 0
12 15 1 0 0 0 0
20 21 2 0 0 0 0
21 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
23 24 2 0 0 0 0
21 24 1 0 0 0 0
22 23 1 0 0 0 0
20 22 1 0 0 0 0
16 26 1 0 0 0 0
12 25 1 0 0 0 0
25 13 1 0 0 0 0
25 22 1 6 0 0 0
M END
> <DATABASE_ID>
M2MDB000205
> <DATABASE_NAME>
M2MDB
> <SMILES>
N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2N)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1
> <INCHI_KEY>
ZJUKTBDSGOFHSH-WFMPWKQPSA-N
> <FORMULA>
C14H20N6O5S
> <MOLECULAR_WEIGHT>
384.411
> <EXACT_MASS>
384.12158847
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_ATOM_COUNT>
46
> <JCHEM_AVERAGE_POLARIZABILITY>
38.405820699013795
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-amino-4-({[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}sulfanyl)butanoic acid
> <ALOGPS_LOGP>
-2.37
> <JCHEM_LOGP>
-4.023439604751099
> <ALOGPS_LOGS>
-1.97
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.472280035523099
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8086867060766885
> <JCHEM_PKA_STRONGEST_BASIC>
9.501849806722712
> <JCHEM_POLAR_SURFACE_AREA>
182.63000000000005
> <JCHEM_REFRACTIVITY>
92.7235
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.08e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
S-adenosyl-L-homocysteine
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB00939
> <GENERIC_NAME>
S-Adenosylhomocysteine
$$$$