Mrv1652304202022172D          

 34 36  0  0  0  0            999 V2000
 9995.5441 9999.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.2593 9999.6166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.9725 9998.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.6878 9997.9637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10000.5489 9999.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.2634 9999.2015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10001.9799 9999.6145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10002.6944 9999.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.4108 9999.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.1274 9999.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.8417 9999.6145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.1274 9998.3756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.979910000.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.694410000.8534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.263410000.8534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.548910000.4405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.1155 9999.2056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9992.6871 9996.7175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.8335 9999.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.1193 9999.6136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.4047 9999.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.4047 9998.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.1192 9997.9638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.8336 9998.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.1156 9998.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.4013 9997.9601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9993.4013 9997.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.1156 9996.7227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9994.8301 9997.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.8301 9997.9601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.5445 9996.7226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9996.2588 9997.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.2589 9997.9600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9995.5444 9998.3725    0.0000 N   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
  5  6  1  0  0  0  0
  5 16  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
  4 22  1  0  0  0  0
 19  5  1  0  0  0  0
 25 30  1  0  0  0  0
 29 30  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 30 34  1  0  0  0  0
 31 32  1  0  0  0  0
 29 31  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
  1 34  1  0  0  0  0
 33  3  1  1  0  0  0
 27 18  1  0  0  0  0
 25 17  2  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00516

> <DATABASE_NAME>
YMDB

> <SMILES>
NC1=NC(=O)C2=C(NC[C@H](CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N2C=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/t12-,13-/m0/s1

> <INCHI_KEY>
VVIAGPKUTFNRDU-STQMWFEESA-N

> <FORMULA>
C20H23N7O7

> <MOLECULAR_WEIGHT>
473.4393

> <EXACT_MASS>
473.165896125

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
46.34154214681111

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{[4-({[(6S)-2-amino-5-formyl-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)phenyl]formamido}pentanedioic acid

> <ALOGPS_LOGP>
-1.06

> <JCHEM_LOGP>
-2.6744360693430935

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.2084919432830645

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4734158052231012

> <JCHEM_PKA_STRONGEST_BASIC>
2.807468599105256

> <JCHEM_POLAR_SURFACE_AREA>
215.55

> <JCHEM_REFRACTIVITY>
126.46200000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[4-({[(6S)-2-amino-5-formyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl]methyl}amino)phenyl]formamido}pentanedioic acid

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00516

> <GENERIC_NAME>
5-Formyltetrahydrofolic acid

> <SYNONYMS>
(6R,S)-5-Formyltetrahydrofolate; (6S)-5-formyltetrahydrofolate; (6S)-5-HCO-H4folate; [(6S)-5-formyl-5,6,7,8-tetrahydropteroyl]glutamate; 10-Formyl-7,8-dihydrofolate; 10-Formyl-7,8-dihydrofolic acid; 5-Formyl-5,6,7,8-tetrahydrofolate; 5-Formyl-5,6,7,8-tetrahydrofolic acid; 5-Formyltetrahydrofolate; 5-formyltetrahydrofolic acid; 5-Formyltetrahydropteroylglutamate; 5-Formyltetrahydropteroylglutamic acid; folinate; folinic acid; Folinic acid-SF; l-Leucovorin; l(-)-5-formyl-5,6,7,8-tetrahydrofolic acid; Leucal; Leucovorin; Levoleucovorin; N-(5-formyl-5,6,7,8-tetrahydropteroyl)-L-glutamic acid; N5-Formyl-5,6,7,8-tetrahydrofolate; N5-Formyl-5,6,7,8-tetrahydrofolic acid; N5-Formyltetrahydrofolate; N5-Formyltetrahydrofolic acid; Welcovorin

$$$$