Mrv1652303052016412D
50 52 0 0 0 0 999 V2000
9991.764210000.4207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9991.7642 9999.5957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9992.4766 9999.1801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9992.4766 9998.3489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9993.1890 9997.9333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9993.9034 9998.3489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9993.9034 9999.1801 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9993.1890 9999.5957 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9994.6179 9999.5916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9995.3323 9999.1801 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9998.190110000.8291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9998.904610000.4166 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9999.619010000.8291 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10000.333110000.4166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10001.048710000.8291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10001.762410000.4166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10002.476010000.8291 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10003.191710000.4166 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10003.905310000.8291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10004.621010000.4166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10005.336710000.8291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10006.050310000.4166 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10006.766010000.8291 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10007.479610000.4166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10008.195310000.8291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10008.908910000.4166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10009.622610000.8291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10008.9089 9999.5916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10006.766010001.6541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10007.479610002.0666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10006.050310002.0666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10005.336710001.6541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10003.1917 9999.5916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10003.9053 9999.1801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10002.4760 9999.1801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10001.7624 9999.5916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9999.619010001.6541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10000.333110002.0666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9998.904610002.0666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9998.190110001.6541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9991.7642 9997.9333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9991.0518 9998.3489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9991.0518 9999.1801 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9990.3373 9997.9354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9997.475710000.4168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9996.761310000.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9996.046710000.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9996.0467 9999.5918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9996.7612 9999.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9997.4757 9999.5918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
7 9 1 1 0 0 0
9 10 1 0 0 0 0
11 12 1 0 0 0 0
11 40 2 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
13 37 1 6 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
16 36 2 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
18 33 1 1 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
21 32 2 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
23 29 1 6 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
29 30 1 0 0 0 0
29 31 2 0 0 0 0
33 34 1 0 0 0 0
33 35 2 0 0 0 0
37 38 1 0 0 0 0
37 39 2 0 0 0 0
42 44 1 0 0 0 0
43 42 2 0 0 0 0
43 2 1 0 0 0 0
2 3 1 0 0 0 0
4 41 1 0 0 0 0
41 42 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 3 1 0 0 0 0
45 46 2 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
50 45 1 0 0 0 0
10 48 1 0 0 0 0
45 11 1 0 0 0 0
M END
> <DATABASE_ID>
M2MDB003550
> <DATABASE_NAME>
M2MDB
> <SMILES>
NC1=NC(=O)C2=C(NC[C@H](CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)N2)N1
> <INCHI_IDENTIFIER>
InChI=1S/C29H37N9O12/c30-29-37-23-22(25(44)38-29)33-15(12-32-23)11-31-14-3-1-13(2-4-14)24(43)36-18(28(49)50)6-9-20(40)34-16(26(45)46)5-8-19(39)35-17(27(47)48)7-10-21(41)42/h1-4,15-18,31,33H,5-12H2,(H,34,40)(H,35,39)(H,36,43)(H,41,42)(H,45,46)(H,47,48)(H,49,50)(H4,30,32,37,38,44)/t15-,16-,17-,18-/m0/s1
> <INCHI_KEY>
RXWVHRYZTWZATH-XSLAGTTESA-N
> <FORMULA>
C29H37N9O12
> <MOLECULAR_WEIGHT>
703.6572
> <EXACT_MASS>
703.256167693
> <JCHEM_ACCEPTOR_COUNT>
18
> <JCHEM_ATOM_COUNT>
87
> <JCHEM_AVERAGE_POLARIZABILITY>
69.10149905438148
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
12
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-[(4S)-4-[(4S)-4-{[4-({[(6S)-2-amino-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)phenyl]formamido}-4-carboxybutanamido]-4-carboxybutanamido]pentanedioic acid
> <ALOGPS_LOGP>
-1.64
> <JCHEM_LOGP>
-4.291320306633012
> <ALOGPS_LOGS>
-3.29
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4
> <JCHEM_PKA>
3.53282364234547
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5855670864294065
> <JCHEM_PKA_STRONGEST_BASIC>
3.118092401044625
> <JCHEM_POLAR_SURFACE_AREA>
340.06999999999994
> <JCHEM_REFRACTIVITY>
177.56220000000013
> <JCHEM_ROTATABLE_BOND_COUNT>
19
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.59e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(4S)-4-[(4S)-4-{[4-({[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-1H-pteridin-6-yl]methyl}amino)phenyl]formamido}-4-carboxybutanamido]-4-carboxybutanamido]pentanedioic acid
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB23160
> <GENERIC_NAME>
tetrahydropteroyltri-L-glutamate
$$$$