Mrv2104 05262316392D
48 50 0 0 0 0 999 V2000
-5.0249 1.3590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0249 0.5328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3103 0.1198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5971 0.5328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5971 1.3590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3103 1.7706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3103 -0.7063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5626 2.9492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8824 2.4810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5626 3.7754 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.1362 2.8363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0721 -1.4966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6284 -2.1052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3805 -2.8914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5765 -3.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0201 -2.4646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2680 -1.6811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9395 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7077 -1.0740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2132 -2.6436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3286 -3.8580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3861 3.0153 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8143 2.3089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4562 2.3682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4562 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4562 0.6154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1707 0.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8840 0.6154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8840 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1707 1.8532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1707 -0.6238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9185 3.0317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5986 2.5636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9185 3.8580 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4.3448 2.9189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4090 -1.4140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8527 -2.0226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1005 -2.8089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9047 -2.9878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4609 -2.3821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2131 -1.5986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5415 -3.4174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7734 -0.9914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2678 -2.5610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1524 -3.7754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0951 3.0979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6667 2.3915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0249 2.4507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 6 1 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
3 7 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 23 1 0 0 0 0
7 12 1 0 0 0 0
8 9 1 0 0 0 0
8 10 2 0 0 0 0
8 22 1 0 0 0 0
9 11 1 0 0 0 0
12 13 1 0 0 0 0
12 17 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 18 1 0 0 0 0
15 16 1 0 0 0 0
15 21 1 0 0 0 0
16 17 1 0 0 0 0
16 20 1 0 0 0 0
17 19 1 0 0 0 0
22 23 1 0 0 0 0
11 24 1 0 0 0 0
25 26 2 0 0 0 0
25 30 1 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
27 31 1 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
30 47 1 0 0 0 0
31 36 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
32 46 2 0 0 0 0
33 35 1 0 0 0 0
36 37 1 0 0 0 0
36 41 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
38 42 1 0 0 0 0
39 40 1 0 0 0 0
39 45 1 0 0 0 0
40 41 1 0 0 0 0
40 44 1 0 0 0 0
41 43 1 0 0 0 0
46 47 1 0 0 0 0
35 48 1 0 0 0 0
M END
> <DATABASE_ID>
NP0338165
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CCOC(=S)NCC1=CC=C(OC2OC(C)C(O)C(O)C2O)C=C1.CCO\C(S)=N/CC1=CC=C(OC2OC(C)C(O)C(O)C2O)C=C1
> <INCHI_IDENTIFIER>
InChI=1/2C16H23NO6S/c2*1-3-21-16(24)17-8-10-4-6-11(7-5-10)23-15-14(20)13(19)12(18)9(2)22-15/h2*4-7,9,12-15,18-20H,3,8H2,1-2H3,(H,17,24)
> <INCHI_KEY>
FAHJOMFTPISLNV-UHFFFAOYNA-N
> <FORMULA>
C32H46N2O12S2
> <MOLECULAR_WEIGHT>
714.84
> <EXACT_MASS>
714.249217277
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
94
> <JCHEM_AVERAGE_POLARIZABILITY>
37.321529070989044
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(E)-(ethyl 1-sulfanyl-N-({4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}methyl)methanimidate); N-({4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}methyl)ethoxycarbothioamide
> <JCHEM_LOGP>
1.2591060816666662
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.213742145714512
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.691851830189181
> <JCHEM_PKA_STRONGEST_BASIC>
-3.612200358584048
> <JCHEM_POLAR_SURFACE_AREA>
100.41000000000001
> <JCHEM_REFRACTIVITY>
90.91990000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(E)-(ethyl 1-sulfanyl-N-({4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}methyl)methanimidate); N-({4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}methyl)ethoxycarbothioamide
> <JCHEM_VEBER_RULE>
0
$$$$