Mrv1652305152100332D
39 43 0 0 1 0 999 V2000
1.5000 0.8805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8846 -0.3637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2858 -1.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3609 0.9774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7572 0.2889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1854 1.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7040 -0.5344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4947 -0.7837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9738 0.2489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0708 0.7466 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6228 0.3069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9644 -0.8999 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2281 1.0270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4111 -0.4506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2356 -0.4217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1493 0.2199 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3312 0.3811 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1260 1.1349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9356 -0.2693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2780 -0.4422 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7186 -0.4189 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7759 0.4852 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7694 0.4953 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1240 1.5699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9112 -1.7232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0240 -1.1792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3944 1.9150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3580 -0.8584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2051 -1.2640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4472 0.3358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6729 -1.1212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5824 0.7673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1698 -0.6097 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
0.9916 -0.9706 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3.3844 1.2043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6508 -1.3576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2557 1.6953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6282 -0.4518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6132 -0.0253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6 4 2 0 0 0 0
7 5 2 0 0 0 0
9 4 1 0 0 0 0
10 5 1 0 0 0 0
11 6 1 0 0 0 0
12 7 1 0 0 0 0
14 9 2 0 0 0 0
15 11 2 0 0 0 0
15 14 1 0 0 0 0
16 9 1 0 0 0 0
16 13 1 0 0 0 0
17 10 1 0 0 0 0
18 13 1 0 0 0 0
20 8 1 0 0 0 0
20 12 1 0 0 0 0
20 17 1 0 0 0 0
21 8 1 0 0 0 0
21 19 1 0 0 0 0
22 1 1 0 0 0 0
22 13 1 0 0 0 0
22 19 1 0 0 0 0
23 18 1 0 0 0 0
21 23 1 6 0 0 0
10 24 1 6 0 0 0
12 25 1 1 0 0 0
26 14 1 0 0 0 0
27 18 2 0 0 0 0
28 19 2 0 0 0 0
20 29 1 6 0 0 0
30 2 1 0 0 0 0
30 11 1 0 0 0 0
31 3 1 0 0 0 0
31 15 1 0 0 0 0
32 17 1 0 0 0 0
32 23 1 0 0 0 0
33 16 1 0 0 0 0
34 21 1 0 0 0 0
34 33 1 0 0 0 0
10 35 1 1 0 0 0
12 36 1 6 0 0 0
13 37 1 1 0 0 0
16 38 1 1 0 0 0
17 39 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0004641
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@]1(O)C=C[C@@]([H])(O)[C@@]2(O)C[C@@]34SS[C@]([H])(C5=C(O)C(OC)=C(OC)C=C5)[C@@]([H])(N(C)C3=O)C(=O)N4O[C@@]12[H]
> <INCHI_IDENTIFIER>
InChI=1S/C21H24N2O9S2/c1-22-13-16(9-4-6-11(30-2)15(31-3)14(9)26)33-34-21(19(22)28)8-20(29)12(25)7-5-10(24)17(20)32-23(21)18(13)27/h4-7,10,12-13,16-17,24-26,29H,8H2,1-3H3/t10-,12-,13-,16-,17+,20+,21-/m1/s1
> <INCHI_KEY>
NQGNMVJXQJSYCA-BFBGDVCSSA-N
> <FORMULA>
C21H24N2O9S2
> <MOLECULAR_WEIGHT>
512.55
> <EXACT_MASS>
512.092322709
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_ATOM_COUNT>
58
> <JCHEM_AVERAGE_POLARIZABILITY>
47.50899439996033
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,3S,4R,7R,8S,12S,13R)-3,4,7-trihydroxy-13-(2-hydroxy-3,4-dimethoxyphenyl)-17-methyl-9-oxa-14,15-dithia-10,17-diazatetracyclo[10.3.2.0^{1,10}.0^{3,8}]heptadec-5-ene-11,16-dione
> <ALOGPS_LOGP>
0.62
> <JCHEM_LOGP>
-0.05952558133333312
> <ALOGPS_LOGS>
-2.20
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.45887849202932
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.70824558608718
> <JCHEM_PKA_STRONGEST_BASIC>
-3.3878785039523542
> <JCHEM_POLAR_SURFACE_AREA>
149.23
> <JCHEM_REFRACTIVITY>
122.08649999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.25e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,4R,7R,8S,12S,13R)-3,4,7-trihydroxy-13-(2-hydroxy-3,4-dimethoxyphenyl)-17-methyl-9-oxa-14,15-dithia-10,17-diazatetracyclo[10.3.2.0^{1,10}.0^{3,8}]heptadec-5-ene-11,16-dione
> <JCHEM_VEBER_RULE>
0
$$$$