Mrv1652307222018312D
24 26 0 0 0 0 999 V2000
9998.7319 9998.0298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10000.5235 9998.0215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10001.0319 9999.8848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10001.7469 9999.4707 0.0000 S 0 3 0 0 0 0 0 0 0 0 0 0
10002.4618 9999.8848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10001.7469 9998.6448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10003.1789 9999.4707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10003.8939 9999.8848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10004.6089 9999.4707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9999.6446 9999.9648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9999.2321 9998.6952 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10000.0571 9998.6952 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10000.3120 9999.4798 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9996.1499 9999.9947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9995.8950 9999.2102 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9996.4471 9998.5970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9997.2540 9998.7685 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9997.5089 9999.5531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9996.956810000.1663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9998.2626 9999.8886 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9998.176510000.7091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9997.369510000.8806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9995.597810000.6078 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9998.9770 9999.4760 0.0000 C 0 0 2 0 0 0 0 0 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
5 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
10 13 1 0 0 0 0
11 1 1 1 0 0 0
12 2 1 1 0 0 0
13 3 1 6 0 0 0
18 19 2 0 0 0 0
19 14 1 0 0 0 0
21 22 2 0 0 0 0
19 22 1 0 0 0 0
20 21 1 0 0 0 0
18 20 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
14 23 1 0 0 0 0
24 20 1 6 0 0 0
24 11 1 0 0 0 0
10 24 1 0 0 0 0
M CHG 1 4 1
M END
> <DATABASE_ID>
M2MDB000216
> <DATABASE_NAME>
M2MDB
> <SMILES>
C[S+](CCCN)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2N
> <INCHI_IDENTIFIER>
InChI=1S/C14H23N6O3S/c1-24(4-2-3-15)5-8-10(21)11(22)14(23-8)20-7-19-9-12(16)17-6-18-13(9)20/h6-8,10-11,14,21-22H,2-5,15H2,1H3,(H2,16,17,18)/q+1/t8-,10-,11-,14-,24?/m1/s1
> <INCHI_KEY>
ZUNBITIXDCPNSD-LSRJEVITSA-N
> <FORMULA>
C14H23N6O3S
> <MOLECULAR_WEIGHT>
355.436
> <EXACT_MASS>
355.155234322
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_ATOM_COUNT>
47
> <JCHEM_AVERAGE_POLARIZABILITY>
36.96634847619492
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}(3-aminopropyl)methylsulfanium
> <ALOGPS_LOGP>
0.28
> <JCHEM_LOGP>
-2.750104969875945
> <ALOGPS_LOGS>
-2.49
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
2
> <JCHEM_PKA>
13.949691543979075
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.445729428479243
> <JCHEM_PKA_STRONGEST_BASIC>
10.091308480422201
> <JCHEM_POLAR_SURFACE_AREA>
145.33
> <JCHEM_REFRACTIVITY>
90.40499999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.27e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
decarboxylated sam
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB00988
> <GENERIC_NAME>
S-Adenosylmethioninamine
$$$$