1627
Mrv1652304032007112D
29 30 0 0 1 0 999 V2000
4.9509 -2.2084 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4.2365 -0.9709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0930 -0.5584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0930 -2.2084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5220 -3.0334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8075 1.5042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5220 1.9167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0372 2.7372 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2365 0.6792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2567 2.1942 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9509 1.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7047 1.5811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8442 2.9087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5220 -0.5584 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5220 0.2666 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8075 -0.9709 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0772 2.1080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8075 -1.7959 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2365 1.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5220 -2.2084 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8075 0.6792 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2365 -1.7959 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4241 3.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5621 2.7754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0930 0.2666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3826 2.6891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6655 -1.7959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0936 -0.2284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8080 -1.4659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 27 1 0 0 0 0
2 14 1 0 0 0 0
2 22 1 0 0 0 0
16 3 1 1 0 0 0
18 4 1 1 0 0 0
20 5 1 6 0 0 0
21 6 1 1 0 0 0
7 19 2 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 23 1 0 0 0 0
15 9 1 1 0 0 0
9 19 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 17 1 6 0 0 0
11 12 1 0 0 0 0
11 19 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 28 1 6 0 0 0
15 21 1 0 0 0 0
16 18 1 0 0 0 0
17 24 1 0 0 0 0
18 20 1 0 0 0 0
20 22 1 0 0 0 0
21 25 1 0 0 0 0
22 29 1 1 0 0 0
24 26 1 0 0 0 0
M END
> <DATABASE_ID>
BMDB0063638
> <DATABASE_NAME>
bmdb
> <SMILES>
[H][C@@]1(O[C@]([H])([C@H](NC(=O)C2C[C@@H](CCC)CN2C)[C@@H](C)O)[C@H](O)[C@H](O)[C@H]1O)SC
> <INCHI_IDENTIFIER>
InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25)/t9-,10-,11?,12-,13+,14-,15-,16-,18-/m1/s1
> <INCHI_KEY>
OJMMVQQUTAEWLP-ISVUEQNNSA-N
> <FORMULA>
C18H34N2O6S
> <MOLECULAR_WEIGHT>
406.537
> <EXACT_MASS>
406.21375752
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
61
> <JCHEM_AVERAGE_POLARIZABILITY>
43.64914461741612
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(4R)-N-[(1R,2R)-2-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(methylsulfanyl)oxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide
> <ALOGPS_LOGP>
0.50
> <JCHEM_LOGP>
-0.3168542156666674
> <ALOGPS_LOGS>
-1.14
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
12.97495708231908
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.365502680731499
> <JCHEM_PKA_STRONGEST_BASIC>
7.970140139750563
> <JCHEM_POLAR_SURFACE_AREA>
122.49
> <JCHEM_REFRACTIVITY>
102.6663
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.93e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
lincomycin
> <JCHEM_VEBER_RULE>
0
> <BMDB_ID>
BMDB0063638
> <GENERIC_NAME>
Lincomycin
$$$$