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>
YMDB00980

> <DATABASE_NAME>
YMDB

> <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

> <YMDB_ID>
YMDB00980

> <GENERIC_NAME>
(5-Deoxy-5-adenosyl)(3-aminopropyl)methylsulfonium

> <SYNONYMS>
(5-deoxy-5-adenosyl)(3-aminopropyl) methylsulfonium salt; (5-Deoxy-5-adenosyl)(3-aminopropyl)methylsulfonium cation; (5-deoxy-5-adenosyl)(3-aminopropyl)methylsulfonium salt; [1-(adenin-9-yl)-1,5-dideoxy-beta-D-ribofuranos-5-yl](3-aminopropyl)(methyl)sulfonium; 3-amino-propyl-S-adenosine; dAdoMet; dcSAM; decarboxylated AdoMet; decarboxylated S-adenosylmethionine; decarboxylated SAM; S-Adenosyl-(5')-3-methylthiopropylamine; S-Adenosyl-3-methylthiopropylamine; s-adenosyl-l-methioninamine; S-adenosylmethioninamine; S-methyl-S-adenosyl homocysteamine

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