Mrv1909 12101922142D          

 45 49  0  0  0  0            999 V2000
    2.3019    0.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7698    1.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1698    0.1201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8753   -0.4619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4225    0.9906    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5824   -0.5943    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1006    1.4646    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1694   -1.3091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3986   -0.5943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0945    2.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8279    1.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5711   -2.0224    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8096   -1.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9034    2.5106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3015    2.5403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3980   -2.0187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1644   -2.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7139    2.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8089   -2.7325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1683    0.5567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7698    2.2032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1046    0.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3899    1.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3899    2.1567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6755    0.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0389    1.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7535    0.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4680    1.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7535    0.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1824    0.9192    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8970    1.3317    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1824    0.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8970    2.1567    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4804    2.7401    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3055    2.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8888    2.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3055    0.7483    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4804    0.7483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1907    1.7309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1348    2.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3014    0.6171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7139    1.3317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8888    1.3317    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6012    1.6162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5190   -0.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  1  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  6  0  0  0
 14 18  1  0  0  0  0
 16 19  1  6  0  0  0
  3  5  1  0  0  0  0
 13 16  1  0  0  0  0
  5 20  1  1  0  0  0
 22  1  1  0  0  0  0
 22  2  1  0  0  0  0
  2 21  2  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  1  0  0  0
 38 31  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 43  1  0  0  0  0
 43 37  1  0  0  0  0
 37 38  1  0  0  0  0
 31 39  1  6  0  0  0
 33 40  1  6  0  0  0
 41 42  1  0  0  0  0
 43 42  1  1  0  0  0
 43 41  1  0  0  0  0
 37 44  1  1  0  0  0
 34 44  1  1  0  0  0
 37 45  1  0  0  0  0
  6  3  1  6  0  0  0
M  END
> <DATABASE_ID>
DB04785

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1([C@H](C)C(=O)NC)N([C@@H]2CC[C@H](O)[C@H](C)O2)C(=O)\C(=C(\O)/C=C/C(/C)=C/[C@@H](C)[C@@]2([H])O[C@@]3(C)O[C@H](C=C[C@@]33CO3)[C@@H]2C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H44N2O9/c1-16(14-17(2)28-18(3)23-12-13-32(15-40-32)31(6,42-23)43-28)8-9-22(36)25-27(37)26(19(4)29(38)33-7)34(30(25)39)24-11-10-21(35)20(5)41-24/h8-9,12-14,17-21,23-24,26,28,35-36H,10-11,15H2,1-7H3,(H,33,38)/b9-8+,16-14+,25-22+/t17-,18+,19+,20+,21+,23-,24+,26+,28-,31-,32-/m1/s1

> <INCHI_KEY>
KVTPRMVXYZKLIG-NCAOFHFGSA-N

> <FORMULA>
C32H44N2O9

> <MOLECULAR_WEIGHT>
600.6998

> <EXACT_MASS>
600.304681016

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
63.95997958428283

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S,4E)-4-[(2E,4E,6R)-6-[(1R,2R,5R,6S,7R)-1,6-dimethyl-8,9-dioxaspiro[bicyclo[3.3.1]nonane-2,2'-oxiran]-3-en-7-yl]-1-hydroxy-4-methylhepta-2,4-dien-1-ylidene]-1-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]-3,5-dioxopyrrolidin-2-yl]-N-methylpropanamide

> <ALOGPS_LOGP>
1.78

> <JCHEM_LOGP>
2.0850190889999984

> <ALOGPS_LOGS>
-4.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.731810667733031

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.292900472993594

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4806662885446976

> <JCHEM_POLAR_SURFACE_AREA>
147.16

> <JCHEM_REFRACTIVITY>
160.28730000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.86e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-thiocitrulline

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04785

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Streptolydigin

> <SYNONYMS>
Afragilimycin A; Portamycin

> <INTERNATIONAL_BRANDS>
Portamycin

$$$$