Mrv1572004221606092D          

 54 56  0  0  1  0            999 V2000
    6.1700    7.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1536    8.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3286    6.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6892    5.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4555    7.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4555    1.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1700    1.7405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7411    1.7405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1952    9.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9402   10.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1700    2.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7411    2.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6431    9.0664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1333   10.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4542    5.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2602    5.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4555    3.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1687    7.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977    2.9780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5013    9.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4555    2.9780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1687    8.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8362    9.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5812   10.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1687    5.4530    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7411    4.2155    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8832    7.5155    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5977    3.8030    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3121    2.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7411    5.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8832    5.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8832    6.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3121    4.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3121    7.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7411    7.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0266    5.4530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7562   10.0225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1687    6.2780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0266    3.8030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8832    4.2155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977    7.9280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0266    2.9780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3121    1.7405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4555    5.4530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977    5.4530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977    6.2780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3121    5.0405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3121    6.6905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0266    7.9280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9747    5.0405    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1687    4.6280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4555    4.6280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1687    7.1030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3121    3.3905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
 10  9  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 16 15  1  0  0  0  0
 21 11  2  0  0  0  0
 21 12  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 22 20  2  0  0  0  0
 23 13  2  0  0  0  0
 23 22  1  0  0  0  0
 24 14  2  0  0  0  0
 24 23  1  0  0  0  0
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 26 17  1  0  0  0  0
 27 18  1  0  0  0  0
 28 19  1  0  0  0  0
 29 19  1  0  0  0  0
 30 26  1  0  0  0  0
 31 25  1  0  0  0  0
 32 27  1  0  0  0  0
 33 28  1  0  0  0  0
 35  2  1  0  0  0  0
 35  3  1  0  0  0  0
 35  5  1  0  0  0  0
 36 30  2  0  0  0  0
 37 20  1  0  0  0  0
 37 24  1  0  0  0  0
 25 38  1  1  0  0  0
 38 32  2  0  0  0  0
 26 39  1  1  0  0  0
 39 33  2  0  0  0  0
 28 40  1  1  0  0  0
 40 31  2  0  0  0  0
 27 41  1  1  0  0  0
 41 34  2  0  0  0  0
 42 29  2  0  0  0  0
 43 29  1  0  0  0  0
 44 30  1  0  0  0  0
 31 45  1  4  0  0  0
 32 46  1  4  0  0  0
 33 47  1  4  0  0  0
 34 48  1  4  0  0  0
 49 34  1  0  0  0  0
 49 35  1  0  0  0  0
 50  4  1  0  0  0  0
 50 16  1  0  0  0  0
 25 51  1  1  0  0  0
 26 52  1  1  0  0  0
 27 53  1  1  0  0  0
 28 54  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM019820

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@](CCSC)(N=C(O)[C@]([H])(CC1=CNC2=CC=CC=C12)N=C(O)OC(C)(C)CC)C(O)=N[C@@]([H])(CC(O)=O)C(O)=N[C@@]([H])(CC1=CC=CC=C1)C(O)=N

> <INCHI_IDENTIFIER>
InChI=1S/C35H46N6O8S/c1-5-35(2,3)49-34(48)41-27(18-22-20-37-24-14-10-9-13-23(22)24)32(46)38-25(15-16-50-4)31(45)40-28(19-29(42)43)33(47)39-26(30(36)44)17-21-11-7-6-8-12-21/h6-14,20,25-28,37H,5,15-19H2,1-4H3,(H2,36,44)(H,38,46)(H,39,47)(H,40,45)(H,41,48)(H,42,43)/t25-,26-,27-,28-/m0/s1

> <INCHI_KEY>
CAVZBWFUMSXZFB-LJWNLINESA-N

> <FORMULA>
C35H46N6O8S

> <MOLECULAR_WEIGHT>
710.85

> <EXACT_MASS>
710.309783639

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
74.46562775391777

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-3-{[(2S)-1-hydroxy-2-{[(2S)-1-hydroxy-2-({hydroxy[(2-methylbutan-2-yl)oxy]methylidene}amino)-3-(1H-indol-3-yl)propylidene]amino}-4-(methylsulfanyl)butylidene]amino}-3-{[(1S)-1-(C-hydroxycarbonimidoyl)-2-phenylethyl]-C-hydroxycarbonimidoyl}propanoic acid

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
3.704628062732381

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.130511000319129

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.8033997464973384

> <JCHEM_PKA_STRONGEST_BASIC>
12.643948987049724

> <JCHEM_POLAR_SURFACE_AREA>
236.75999999999996

> <JCHEM_REFRACTIVITY>
200.34960000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.12e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
amogastrin

> <JCHEM_VEBER_RULE>
0

> <NAME>
Amogastrin

> <CAS>
16870-37-4

$$$$