Mrv1652309042000132D          

 30 31  0  0  0  0            999 V2000
10000.2775 9999.2142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10001.678610000.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.392610000.5447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10003.108710000.1320    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10003.822710000.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.538710000.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.252710000.5447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.5387 9999.3064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.1087 9999.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.8227 9998.8925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.3926 9998.8925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.6786 9999.3064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.1147 9998.6834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.3238 9998.6917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.856610000.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.141610000.1320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.426410000.5447    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9995.838210001.2608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.707210000.1300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.012610001.2608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.237310000.6260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.569910000.1410    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.8248 9999.3564    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.6498 9999.3564    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.904710000.1410    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.295910000.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.628510000.5355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.883410001.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.708410001.3201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10000.963310000.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
 26 30  2  0  0  0  0
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 29 30  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 30  2  1  0  0  0  0
  1 26  1  0  0  0  0
 24 13  1  6  0  0  0
 23 14  1  6  0  0  0
 22 15  1  1  0  0  0
 25 27  1  1  0  0  0
M  END
> <DATABASE_ID>
YMDB00350

> <DATABASE_NAME>
YMDB

> <SMILES>
NC1=C(N=CN1[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O)C(=O)N[C@@H](CC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H19N4O12P/c14-10-7(11(22)16-4(13(23)24)1-6(18)19)15-3-17(10)12-9(21)8(20)5(29-12)2-28-30(25,26)27/h3-5,8-9,12,20-21H,1-2,14H2,(H,16,22)(H,18,19)(H,23,24)(H2,25,26,27)/t4-,5+,8+,9+,12+/m0/s1

> <INCHI_KEY>
NAQGHJTUZRHGAC-ZZZDFHIKSA-N

> <FORMULA>
C13H19N4O12P

> <MOLECULAR_WEIGHT>
454.2833

> <EXACT_MASS>
454.073708604

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
38.50191613972262

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-({5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-1H-imidazol-4-yl}formamido)butanedioic acid

> <ALOGPS_LOGP>
-1.82

> <JCHEM_LOGP>
-4.825361675843606

> <ALOGPS_LOGS>
-2.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.997173380015799

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2173138245476895

> <JCHEM_PKA_STRONGEST_BASIC>
4.543300932982183

> <JCHEM_POLAR_SURFACE_AREA>
263.98999999999995

> <JCHEM_REFRACTIVITY>
90.65269999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.73e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
saicar

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00350

> <GENERIC_NAME>
SAICAR

> <SYNONYMS>
(S)-2-(5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamido)succinate; (S)-2-(5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamido)succinic acid; (S)-2-(5-amino-1-(5-phospho-delta-ribosyl)imidazole-4-carboxamido)succinate; (S)-2-(5-amino-1-(5-phospho-delta-ribosyl)imidazole-4-carboxamido)succinic acid; (S)-2-[5-Amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamido]succinate; (S)-2-[5-Amino-1-(5-phospho-delta-ribosyl)imidazole-4-carboxamido]succinate; 1-(5'-Phosphoribosyl)-4-(N-succinocarboxamide)-5-aminoimidazole; 1-(5'-Phosphoribosyl)-5-amino-4-(N-succinocarboxamide)-imidazole; 1-(5'-Phosphoribosyl)-5-amino-4-(N-succinocarboxamide)-imidazole' 1-(5'-Phosphoribosyl)-4-(N-succinocarboxamide)-5-aminoimidazole; 5-Amino-4-imidazole-N-succinocarboxamide ribonucleotide; 5'-Phosphoribosyl-4-(N-succinocarboxamide)-5-aminoimidazole; 5'-Phosphoribosyl-4-(N-succinocarbozamide)-5-aminoimidazole; L-N-[(5-amino-1-b-D-ribofuranosylimidazol-4-yl)carbonyl]-5'-(dihydrogen phosphate); L-N-[(5-amino-1-beta-delta-ribofuranosylimidazol-4-yl)carbonyl]-5'-(dihydrogen phosphate); N-(5-Amino-1-ribofuranosylimidazol-4-ylcarbonyl)aspartic acid 5'-phosphate; N-[5-Amino-1-(5'-phosphoribofuranosyl)-4-imidazolecarbonyl]aspartate; N-[5-Amino-1-(5'-phosphoribofuranosyl)-4-imidazolecarbonyl]aspartic acid; Phosphoribosylaminoimidazolesuccinocarboxamide; SAICAR; SAICAriboside; Succino-AICAR; Succinylaminoimidazole carboxamide riboside

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