Mrv1652309042000352D          

 37 38  0  0  0  0            999 V2000
10000.676910001.0785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10001.391010000.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.4088 9999.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.1229 9999.8936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10000.4088 9998.6578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.775110002.2453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.209310003.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.239010003.9387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.493010003.2726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.778910003.6831    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9997.192310004.3968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.062710003.2705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.367610004.3968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.658910002.4917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.326510002.0067    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.993910002.4917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.739010003.2763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.913910003.2763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.291210001.1595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.623610000.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.8786 9999.8897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.7037 9999.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.958710000.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.102610001.0821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10002.817910000.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.531110001.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.246310000.6707    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10003.531110001.9072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.959510001.0821    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10004.2463 9999.8458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10005.674710000.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.959510001.9072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10006.390110001.0821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10007.103210000.6707    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10006.6930 9999.9542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10007.818410001.0821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10007.5175 9999.9542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 16  6  1  1  0  0  0
 18  7  1  6  0  0  0
 17  8  1  1  0  0  0
 22 23  2  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
  1 23  1  0  0  0  0
 15 19  1  6  0  0  0
 22  3  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  1  0  0  0
 29 31  1  0  0  0  0
 29 32  1  6  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
  2 24  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00983

> <DATABASE_NAME>
YMDB

> <SMILES>
NC(=O)C1=C(\N=C\NCC(=O)[C@H](O)[C@H](O)COP(O)(O)=O)N(C=N1)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C15H25N5O15P2/c16-13(26)9-14(18-4-17-1-6(21)10(23)7(22)2-33-36(27,28)29)20(5-19-9)15-12(25)11(24)8(35-15)3-34-37(30,31)32/h4-5,7-8,10-12,15,22-25H,1-3H2,(H2,16,26)(H,17,18)(H2,27,28,29)(H2,30,31,32)/t7-,8-,10+,11-,12-,15-/m1/s1

> <INCHI_KEY>
BLKFNHOCHNCLII-GHVQHMAVSA-N

> <FORMULA>
C15H25N5O15P2

> <MOLECULAR_WEIGHT>
577.331

> <EXACT_MASS>
577.082238179

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
47.715867580292866

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3R)-5-{[({4-carbamoyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-1H-imidazol-5-yl}amino)methylidene]amino}-2,3-dihydroxy-4-oxopentyl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-1.96

> <JCHEM_LOGP>
-7.470165351894251

> <ALOGPS_LOGS>
-2.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.6690040229735432

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0317387936112237

> <JCHEM_PKA_STRONGEST_BASIC>
4.752113609585811

> <JCHEM_POLAR_SURFACE_AREA>
326.04

> <JCHEM_REFRACTIVITY>
115.97889999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.21e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prfar

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00983

> <GENERIC_NAME>
5-((5-phospho-1-deoxyribulos-1-ylamino)methylideneamino)-1-(5-phosphoribosyl)imidazole-4-carboxamide

> <SYNONYMS>
5-[(5-Phospho-1-deoxyribulos-1-ylamino)methylideneamino]-1-(5-phosphoribosyl)imidazole-4-carboxamide; N-(5'-Phospho-D-1'-ribulosylformimino)-5-amino-1-(5''-phospho-D-ribosyl)-4-imidazolecarboxamide; N(1)-(5'-phosphoribulosyl)-formimino-5-aminoimidazole-4-carboxamide ribonucleotide; Phosphoribulosyl-formimino-AICAR-phosphate; PRFAR

$$$$