Mrv0541 05041400582D
34 35 0 0 1 0 999 V2000
7.1447 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2894 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.4315 -2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.0039 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 -1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.4315 -1.6500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.7171 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2894 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.7184 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.0039 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2894 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -4.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 -3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 -2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3 2 2 0 0 0 0
6 4 1 0 0 0 0
7 5 2 0 0 0 0
9 4 1 0 0 0 0
9 8 1 0 0 0 0
10 2 1 0 0 0 0
11 5 1 0 0 0 0
12 8 1 0 0 0 0
13 3 1 0 0 0 0
14 10 1 0 0 0 0
14 15 1 1 0 0 0
9 18 1 1 0 0 0
19 11 2 0 0 0 0
20 16 2 0 0 0 0
21 16 1 0 0 0 0
10 22 1 6 0 0 0
22 12 2 0 0 0 0
23 11 1 0 0 0 0
23 17 2 0 0 0 0
24 1 1 0 0 0 0
24 6 1 0 0 0 0
24 16 1 0 0 0 0
25 7 1 0 0 0 0
13 25 1 1 0 0 0
25 17 1 0 0 0 0
12 26 1 4 0 0 0
27 15 2 0 0 0 0
28 15 1 0 0 0 0
29 17 1 0 0 0 0
30 13 1 0 0 0 0
30 14 1 0 0 0 0
9 31 1 1 0 0 0
10 32 1 1 0 0 0
13 33 1 6 0 0 0
14 34 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0020587
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@](N)(CCN(C)C(N)=N)CC(O)=N[C@@]1([H])C=C[C@@]([H])(O[C@]1([H])C(O)=O)N1C=CC(=N)N=C1O
> <INCHI_IDENTIFIER>
InChI=1S/C17H26N8O5/c1-24(16(20)21)6-4-9(18)8-12(26)22-10-2-3-13(30-14(10)15(27)28)25-7-5-11(19)23-17(25)29/h2-3,5,7,9-10,13-14H,4,6,8,18H2,1H3,(H3,20,21)(H,22,26)(H,27,28)(H2,19,23,29)/t9-,10-,13+,14-/m0/s1
> <INCHI_KEY>
CXNPLSGKWMLZPZ-ZNIXKSQXSA-N
> <FORMULA>
C17H26N8O5
> <MOLECULAR_WEIGHT>
422.4389
> <EXACT_MASS>
422.202615982
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_AVERAGE_POLARIZABILITY>
41.4143889072417
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3S,6R)-3-{[(3S)-3-amino-1-hydroxy-5-(1-methylcarbamimidamido)pentylidene]amino}-6-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)-3,6-dihydro-2H-pyran-2-carboxylic acid
> <ALOGPS_LOGP>
-2.54
> <JCHEM_LOGP>
-5.060607762549216
> <ALOGPS_LOGS>
-3.70
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
6.861382210196396
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3103310144872964
> <JCHEM_PKA_STRONGEST_BASIC>
12.226976424195092
> <JCHEM_POLAR_SURFACE_AREA>
217.92999999999995
> <JCHEM_REFRACTIVITY>
128.3576
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.41e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
blasticidin S
> <JCHEM_VEBER_RULE>
0
$$$$