Mrv2104 05252321302D
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>
NP0334575
> <DATABASE_NAME>
NP-MRD
> <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=1/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-/s2
> <INCHI_KEY>
VVIAGPKUTFNRDU-NVHKGDCHNA-N
> <FORMULA>
C20H23N7O7
> <MOLECULAR_WEIGHT>
473.446
> <EXACT_MASS>
473.165896109
> <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
> <JCHEM_LOGP>
-3.7550977381380006
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.866920226655101
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.210813073793943
> <JCHEM_PKA_STRONGEST_BASIC>
4.6572664399214485
> <JCHEM_POLAR_SURFACE_AREA>
215.55
> <JCHEM_REFRACTIVITY>
126.46200000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
levoleucovorin
> <JCHEM_VEBER_RULE>
0
$$$$