Mrv1652306031606012D          

 53 54  0  0  1  0            999 V2000
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -8.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -10.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2368   -9.4162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -8.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
 11  1  1  1  0  0  0
 12  3  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  4  1  0  0  0  0
 15  9  1  1  0  0  0
 16 10  2  0  0  0  0
 17  7  1  0  0  0  0
 14 18  1  1  0  0  0
 19 11  1  0  0  0  0
 20 13  1  0  0  0  0
 21 15  1  0  0  0  0
 22 16  1  0  0  0  0
 23 18  1  0  0  0  0
 26  5  1  0  0  0  0
 12 27  1  1  0  0  0
 13 28  1  1  0  0  0
 29 24  2  0  0  0  0
 30 25  2  0  0  0  0
 31  6  1  0  0  0  0
 31 24  1  0  0  0  0
 32  9  1  4  0  0  0
 32 17  2  0  0  0  0
 33  8  1  4  0  0  0
 33 23  2  0  0  0  0
 34 10  1  0  0  0  0
 34 25  1  0  0  0  0
 35 11  1  0  0  0  0
 35 20  2  0  0  0  0
 36 15  1  0  0  0  0
 36 19  2  0  0  0  0
 37 16  1  4  0  0  0
 37 21  2  0  0  0  0
 38 14  1  0  0  0  0
 38 24  1  0  0  0  0
 18 39  1  6  0  0  0
 39 22  2  0  0  0  0
 40 17  1  0  0  0  0
 19 41  1  4  0  0  0
 20 42  1  4  0  0  0
 43 21  1  0  0  0  0
 22 44  1  4  0  0  0
 45 23  1  0  0  0  0
 46 25  1  0  0  0  0
 47 10  1  0  0  0  0
 11 48  1  6  0  0  0
 12 49  1  1  0  0  0
 13 50  1  1  0  0  0
 14 51  1  1  0  0  0
 15 52  1  1  0  0  0
 18 53  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM042610

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(NC(O)=N)=C1/N=C(O)[C@]([H])(CN=C(O)C[C@@]([H])(N)CCCN)N=C(O)[C@]([H])(C)N=C(O)[C@@]([H])(N)CN=C(O)[C@@]([H])(N=C1O)[C@@]1([H])CCNC(=N)N1

> <INCHI_IDENTIFIER>
InChI=1S/C25H44N14O7/c1-11-19(41)36-15(9-32-17(40)7-12(27)3-2-5-26)21(43)37-16(10-34-25(30)46)22(44)39-18(14-4-6-31-24(29)38-14)23(45)33-8-13(28)20(42)35-11/h10-15,18H,2-9,26-28H2,1H3,(H,32,40)(H,33,45)(H,35,42)(H,36,41)(H,37,43)(H,39,44)(H3,29,31,38)(H3,30,34,46)/b16-10+/t11-,12-,13-,14+,15-,18-/m0/s1

> <INCHI_KEY>
FRXNXDHFQYZYNA-OJBVOROPSA-N

> <FORMULA>
C25H44N14O7

> <MOLECULAR_WEIGHT>
652.718

> <EXACT_MASS>
652.351739813

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
65.06948608030297

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-3,6-diamino-N-{[(2S,5S,8E,11S,15S)-15-amino-3,6,9,12,16-pentahydroxy-8-{[(C-hydroxycarbonimidoyl)amino]methylidene}-11-[(4R)-2-imino-1,3-diazinan-4-yl]-2-methyl-1,4,7,10,13-pentaazacyclohexadeca-1(16),3,6,9,12-pentaen-5-yl]methyl}hexanimidic acid

> <ALOGPS_LOGP>
-0.78

> <JCHEM_LOGP>
-9.695925465270308

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
4

> <JCHEM_PKA>
3.4163483328637954

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.840844127292209

> <JCHEM_PKA_STRONGEST_BASIC>
11.818196198310256

> <JCHEM_POLAR_SURFACE_AREA>
377.6200000000001

> <JCHEM_REFRACTIVITY>
185.02080000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.83e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3,6-diamino-N-{[(2S,5S,8E,11S,15S)-15-amino-3,6,9,12,16-pentahydroxy-8-[(C-hydroxycarbonimidoylamino)methylidene]-11-[(4R)-2-imino-1,3-diazinan-4-yl]-2-methyl-1,4,7,10,13-pentaazacyclohexadeca-1(16),3,6,9,12-pentaen-5-yl]methyl}hexanimidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
(3S)-3,6-diamino-N-{[(2S,5S,8E,11S,15S)-15-amino-11-[(4R)-2-amino-3,4,5,6-tetrahydropyrimidin-4-yl]-8-[(carbamoylamino)methylidene]-2-methyl-3,6,9,12,16-pentaoxo-1,4,7,10,13-pentaazacyclohexadecan-5-yl]methyl}hexanamide

$$$$