Mrv1572001021618112D          

 43 43  0  0  1  0            999 V2000
   -0.7602   -2.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9861    2.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2907    3.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5221   -2.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8267   -2.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0603   -2.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7624    0.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5831    0.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2785   -0.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9197   -0.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1212    0.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9640    1.6142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4656    0.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8067    2.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0061   -1.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3006    0.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4579    0.0228    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    1.6992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5442   -1.7264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3549    0.4480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6694   -1.2284    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6594    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3648   -1.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6915   -0.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1533   -0.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2076   -0.9733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8388    1.1161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8488   -1.1433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8167    0.1929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9961    0.2779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7015   -2.5647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1290   -0.2201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4383   -0.1488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9739   -0.6453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7403   -0.3173    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8023    1.2862    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3969   -3.1478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4258    1.3591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6152   -0.8153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7946   -0.7303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6273    2.3674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0182    1.2012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1854   -1.8965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  1  0  0  0  0
 14  2  1  0  0  0  0
 14  3  1  0  0  0  0
 15  4  1  0  0  0  0
 15  5  1  0  0  0  0
 16 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17  9  1  1  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 18 14  1  1  0  0  0
 19  6  2  0  0  0  0
 20 13  1  1  0  0  0
 21 15  1  6  0  0  0
 22 18  1  0  0  0  0
 23 19  1  0  0  0  0
 24 20  1  0  0  0  0
 25 21  1  0  0  0  0
 26 19  1  4  0  0  0
 26 24  2  0  0  0  0
 27 20  1  0  0  0  0
 27 22  2  0  0  0  0
 28 21  1  0  0  0  0
 28 23  2  0  0  0  0
 29 16  2  0  0  0  0
 22 30  1  4  0  0  0
 23 31  1  4  0  0  0
 32 24  1  0  0  0  0
 33 25  2  0  0  0  0
 34 17  1  0  0  0  0
 34 25  1  0  0  0  0
 35 10  1  0  0  0  0
 36 13  1  0  0  0  0
 37  6  1  0  0  0  0
 38  7  1  0  0  0  0
 39  9  1  0  0  0  0
 17 40  1  6  0  0  0
 18 41  1  6  0  0  0
 20 42  1  6  0  0  0
 21 43  1  1  0  0  0
M  END
> <DATABASE_ID>
DBMET01414

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]\C(C)=C1\N=C(O)[C@@]([H])(CS)N=C(O)[C@]([H])(CC(=O)C[C@]([H])(OC(=O)[C@@]([H])(N=C1O)C(C)C)C(\[H])=C(/[H])CCS)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C25H39N3O6S2/c1-6-19-23(31)28-21(15(4)5)25(33)34-17(9-7-8-10-35)11-16(29)12-18(14(2)3)22(30)27-20(13-36)24(32)26-19/h6-7,9,14-15,17-18,20-21,35-36H,8,10-13H2,1-5H3,(H,26,32)(H,27,30)(H,28,31)/b9-7+,19-6-/t17-,18-,20-,21+/m1/s1

> <INCHI_KEY>
UPCFDQLGZODPFB-BXJZLCHMSA-N

> <FORMULA>
C25H39N3O6S2

> <MOLECULAR_WEIGHT>
541.72

> <EXACT_MASS>
541.228028336

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
0.0

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6Z,9S,12R,16S)-6-ethylidene-5,8,11-trihydroxy-3,12-bis(propan-2-yl)-16-[(1E)-4-sulfanylbut-1-en-1-yl]-9-(sulfanylmethyl)-1-oxa-4,7,10-triazacyclohexadeca-4,7,10-triene-2,14-dione

> <ALOGPS_LOGP>
3.71

> <JCHEM_LOGP>
3.154815347317011

> <ALOGPS_LOGS>
-4.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.911562230915045

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.324781275245828

> <JCHEM_PKA_STRONGEST_BASIC>
6.58484736413624

> <JCHEM_POLAR_SURFACE_AREA>
141.14

> <JCHEM_REFRACTIVITY>
147.05799999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.59e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6Z,9S,12R,16S)-6-ethylidene-5,8,11-trihydroxy-3,12-diisopropyl-16-[(1E)-4-sulfanylbut-1-en-1-yl]-9-(sulfanylmethyl)-1-oxa-4,7,10-triazacyclohexadeca-4,7,10-triene-2,14-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01414

> <NAME>
Romidepsin (active)

$$$$