Mrv1572004221606092D          

 43 44  0  0  1  0            999 V2000
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    3.1800   -3.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7768   -2.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4479   -0.6287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1707   -0.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7370   -1.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2962    0.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5910   -1.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2246   -0.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0232    0.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7981    2.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5563   -2.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6696   -0.5469    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6508   -0.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3570    1.0470    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3701    0.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9822    1.4964    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.2417   -1.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8063    1.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9451   -1.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6740    0.4395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6408    1.4988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1699    1.3094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5875   -1.7302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM019822

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(C)=C1\N=C(O)[C@@]2([H])CSSCCC([H])=C([H])[C@]([H])(CC(O)=N[C@]([H])(C(C)C)C(O)=N2)OC(=O)C([H])(N=C1O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C24H36N4O6S2/c1-6-16-21(30)28-20(14(4)5)24(33)34-15-9-7-8-10-35-36-12-17(22(31)25-16)26-23(32)19(13(2)3)27-18(29)11-15/h6-7,9,13-15,17,19-20H,8,10-12H2,1-5H3,(H,25,31)(H,26,32)(H,27,29)(H,28,30)/b9-7-,16-6-/t15-,17-,19-,20?/m1/s1

> <INCHI_KEY>
OHRURASPPZQGQM-XTYYRNKYSA-N

> <FORMULA>
C24H36N4O6S2

> <MOLECULAR_WEIGHT>
540.69

> <EXACT_MASS>
540.207627243

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
54.06617014885436

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,7Z,10S,16E,21R)-7-ethylidene-6,9,19,22-tetrahydroxy-4,21-bis(propan-2-yl)-2-oxa-12,13-dithia-5,8,20,23-tetraazabicyclo[8.7.6]tricosa-5,8,16,19,22-pentaen-3-one

> <ALOGPS_LOGP>
3.05

> <JCHEM_LOGP>
-0.5305606998600867

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.208007853436247

> <JCHEM_PKA_STRONGEST_ACIDIC>
-9.538913091846606

> <JCHEM_PKA_STRONGEST_BASIC>
14.950510363476821

> <JCHEM_POLAR_SURFACE_AREA>
156.66

> <JCHEM_REFRACTIVITY>
144.17239999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,7Z,10S,16E,21R)-7-ethylidene-6,9,19,22-tetrahydroxy-4,21-diisopropyl-2-oxa-12,13-dithia-5,8,20,23-tetraazabicyclo[8.7.6]tricosa-5,8,16,19,22-pentaen-3-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Romidepsin

> <CAS>
128517-07-7

$$$$