Mrv1652305152106122D
25 28 0 0 1 0 999 V2000
1.3423 1.2005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8935 0.7454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4028 0.0822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5644 1.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8588 -0.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1413 2.9536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5831 0.1755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7447 1.5953 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2540 0.9320 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4210 0.5805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9995 1.8138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1170 0.1677 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1778 2.1294 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1572 1.3291 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4010 1.0220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4093 3.3341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4156 2.3518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7832 0.0572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5522 2.4263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3225 -0.2433 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.3846 1.7412 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.5124 0.1070 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.1401 0.8982 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3.9250 1.6885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0738 0.8387 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3 2 1 0 0 0 0
4 2 2 0 0 0 0
7 3 2 0 0 0 0
7 5 1 0 0 0 0
8 4 1 0 0 0 0
9 7 1 0 0 0 0
9 8 1 0 0 0 0
12 5 1 0 0 0 0
12 10 1 0 0 0 0
13 6 1 1 0 0 0
13 11 1 0 0 0 0
14 1 1 0 0 0 0
14 10 1 0 0 0 0
14 13 1 0 0 0 0
15 9 1 0 0 0 0
15 11 1 0 0 0 0
12 15 1 6 0 0 0
16 6 1 0 0 0 0
8 17 1 1 0 0 0
18 10 2 0 0 0 0
19 11 2 0 0 0 0
20 12 1 0 0 0 0
21 13 1 0 0 0 0
22 20 1 0 0 0 0
23 21 1 0 0 0 0
23 22 1 0 0 0 0
8 24 1 6 0 0 0
9 25 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0012750
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@]12N3C(=O)[C@@]4(CO)SSSS[C@]3(CC1=CC=C[C@]2([H])O)C(=O)N4C
> <INCHI_IDENTIFIER>
InChI=1S/C13H14N2O4S4/c1-14-10(18)12-5-7-3-2-4-8(17)9(7)15(12)11(19)13(14,6-16)21-23-22-20-12/h2-4,8-9,16-17H,5-6H2,1H3/t8-,9-,12+,13+/m0/s1
> <INCHI_KEY>
TZBWGHOEGGDHNR-RBJBARPLSA-N
> <FORMULA>
C13H14N2O4S4
> <MOLECULAR_WEIGHT>
390.51
> <EXACT_MASS>
389.983641635
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
37
> <JCHEM_AVERAGE_POLARIZABILITY>
35.60893832879821
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(1R,7S,8S,11R)-7-hydroxy-11-(hydroxymethyl)-17-methyl-12,13,14,15-tetrathia-9,17-diazatetracyclo[9.4.2.0^{1,9}.0^{3,8}]heptadeca-3,5-diene-10,16-dione
> <ALOGPS_LOGP>
0.69
> <JCHEM_LOGP>
1.1703335053333337
> <ALOGPS_LOGS>
-1.99
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.39905167418419
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.795204360743522
> <JCHEM_PKA_STRONGEST_BASIC>
-3.181536426589509
> <JCHEM_POLAR_SURFACE_AREA>
81.07999999999998
> <JCHEM_REFRACTIVITY>
93.19919999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.01e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,7S,8S,11R)-7-hydroxy-11-(hydroxymethyl)-17-methyl-12,13,14,15-tetrathia-9,17-diazatetracyclo[9.4.2.0^{1,9}.0^{3,8}]heptadeca-3,5-diene-10,16-dione
> <JCHEM_VEBER_RULE>
0
$$$$