Mrv1652305152110582D
61 63 0 0 1 0 999 V2000
3.7420 -5.3527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9482 4.1802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6263 -3.2040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5685 -2.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9215 -7.6077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8276 0.3408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5437 5.0351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0639 -3.7344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5954 0.8847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2827 -3.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2248 -2.9252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5954 1.7097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2797 0.1225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3470 3.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7636 2.4719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3405 -5.0739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6964 3.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9657 2.9303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3470 -0.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7396 -6.4888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1217 -4.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1092 3.3710 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0060 -2.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9482 -1.5857 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5273 -7.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2797 2.4719 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1795 -5.8830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9342 3.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1092 -0.7765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7636 0.1225 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4479 1.7097 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6964 -0.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9117 3.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1670 -1.8509 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4479 0.8847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4303 -6.2284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.0951 4.1802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0776 -0.3358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1547 -1.1468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1718 4.1184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5467 -1.3069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5977 4.2119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3364 -7.2087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9342 -0.7765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7334 1.2972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6841 -4.2783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4046 0.7238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6624 -3.4556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6046 -2.3812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9657 -0.3358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8886 3.7413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0776 2.9303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7202 -4.5299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2701 2.5619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7294 -1.3205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5938 2.0136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7732 2.5619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2701 0.0326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4496 0.5809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2570 1.5488 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7873 -2.3948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10 8 2 0 0 0 0
11 8 1 0 0 0 0
12 9 1 0 0 0 0
13 9 2 0 0 0 0
15 14 2 0 0 0 0
21 1 1 0 0 0 0
21 10 1 0 0 0 0
21 16 2 0 0 0 0
22 2 1 6 0 0 0
22 14 1 0 0 0 0
23 3 1 0 0 0 0
23 11 2 0 0 0 0
24 4 1 6 0 0 0
25 5 1 0 0 0 0
26 12 1 0 0 0 0
26 17 1 0 0 0 0
26 18 1 1 0 0 0
27 16 1 0 0 0 0
27 20 2 0 0 0 0
28 17 1 0 0 0 0
28 22 1 0 0 0 0
29 19 1 0 0 0 0
29 24 1 0 0 0 0
30 19 1 0 0 0 0
31 15 1 0 0 0 0
32 13 1 0 0 0 0
33 18 1 0 0 0 0
34 23 1 0 0 0 0
34 24 1 0 0 0 0
35 6 1 0 0 0 0
35 30 1 0 0 0 0
35 31 1 0 0 0 0
36 25 2 0 0 0 0
36 27 1 0 0 0 0
37 28 1 0 0 0 0
30 38 1 1 0 0 0
39 32 2 0 0 0 0
40 33 2 0 0 0 0
34 41 1 1 0 0 0
42 7 1 0 0 0 0
42 33 1 0 0 0 0
43 20 1 0 0 0 0
43 25 1 0 0 0 0
44 29 1 0 0 0 0
44 32 1 0 0 0 0
45 31 1 0 0 0 0
45 35 1 0 0 0 0
46 8 1 0 0 0 0
47 9 1 0 0 0 0
48 10 1 0 0 0 0
49 11 1 0 0 0 0
50 13 1 0 0 0 0
51 14 1 0 0 0 0
52 15 1 0 0 0 0
53 16 1 0 0 0 0
22 54 1 6 0 0 0
24 55 1 1 0 0 0
26 56 1 1 0 0 0
57 28 1 0 0 0 0
58 29 1 0 0 0 0
30 59 1 1 0 0 0
31 60 1 1 0 0 0
34 61 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0018817
> <DATABASE_NAME>
MIME
> <SMILES>
[H]/C(=C(/[H])\C(\C)=C(/[H])C1=COC(C)=N1)/C(/[H])=C(\C)[C@]([H])(O)[C@@]([H])(C)C1([H])C[C@]([H])(O)C2(C)O[C@]2([H])\C([H])=C([H])/[C@@]([H])(C)C([H])(O)C[C@]([H])(CC(=O)OC)C\C([H])=C([H])/C(=O)O1
> <INCHI_IDENTIFIER>
InChI=1S/C35H49NO9/c1-21(16-27-20-43-25(5)36-27)10-8-11-23(3)34(41)24(4)29-19-30(38)35(6)31(45-35)15-14-22(2)28(37)17-26(18-33(40)42-7)12-9-13-32(39)44-29/h8-11,13-16,20,22,24,26,28-31,34,37-38,41H,12,17-19H2,1-7H3/b10-8+,13-9-,15-14-,21-16+,23-11+/t22-,24+,26-,28?,29?,30+,31-,34+,35?/m1/s1
> <INCHI_KEY>
SYVYSCPBRIHWQE-VRAWKDPKSA-N
> <FORMULA>
C35H49NO9
> <MOLECULAR_WEIGHT>
627.775
> <EXACT_MASS>
627.340732162
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
94
> <JCHEM_AVERAGE_POLARIZABILITY>
68.45476034410447
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
methyl 2-[(2S,7Z,10R,13R,14Z,16R)-2,12-dihydroxy-4-[(2R,3R,4E,6E,8E)-3-hydroxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-1,13-dimethyl-6-oxo-5,17-dioxabicyclo[14.1.0]heptadeca-7,14-dien-10-yl]acetate
> <ALOGPS_LOGP>
4.29
> <JCHEM_LOGP>
3.5762794226666648
> <ALOGPS_LOGS>
-4.50
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.408694194115732
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.693252641010055
> <JCHEM_PKA_STRONGEST_BASIC>
0.5949715397697548
> <JCHEM_POLAR_SURFACE_AREA>
151.85
> <JCHEM_REFRACTIVITY>
173.92710000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.00e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
methyl [(2S,7Z,10R,13R,14Z,16R)-2,12-dihydroxy-4-[(2R,3R,4E,6E,8E)-3-hydroxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-1,13-dimethyl-6-oxo-5,17-dioxabicyclo[14.1.0]heptadeca-7,14-dien-10-yl]acetate
> <JCHEM_VEBER_RULE>
0
$$$$