Mrv1652303102016482D          

 60 63  0  0  1  0            999 V2000
   14.8085  -20.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5952  -24.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5017  -19.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3430  -14.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1655  -14.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9879  -15.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2070  -26.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8615  -26.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6328  -14.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4551  -15.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3147  -25.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6237  -26.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9223  -17.2657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3896  -17.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.8850  -23.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9692  -18.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4832  -21.7661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1279  -23.3849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2776  -15.6470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3523  -24.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3243  -17.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0768  -25.2635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0625  -23.8706    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.7314  -25.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2775  -16.5210    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3897  -17.0715    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1467  -18.3666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2588  -19.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4831  -22.6403    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8102  -15.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6607  -21.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5953  -23.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5672  -17.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6794  -17.6867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0158  -21.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7073  -24.6152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9878  -15.9059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2432  -16.5890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4113  -25.2984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3709  -21.2157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9307  -16.8322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9504  -22.4460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7916  -19.1112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0999  -16.4563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8569  -17.7514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3055  -22.5755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3054  -23.4496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0813  -19.7264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1654  -15.0965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1934  -21.1510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6436  -23.1958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2120  -17.8809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0346  -16.9420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1933  -22.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0345  -18.6902    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
 22  1  1  1  0  0  0
 23  2  1  1  0  0  0
  3 60  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 24  2  0  0  0  0
 10 24  1  0  0  0  0
 11 27  2  0  0  0  0
 12 29  2  0  0  0  0
 30 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 60  1  0  0  0  0
 31 15  1  6  0  0  0
 15 24  1  0  0  0  0
 16 28  1  0  0  0  0
 16 25  1  0  0  0  0
 32 17  1  1  0  0  0
 17 26  1  0  0  0  0
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 18 44  1  0  0  0  0
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 19 43  1  0  0  0  0
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 20 33  1  0  0  0  0
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 21 46  2  0  0  0  0
 22 47  1  0  0  0  0
 22 36  1  0  0  0  0
 23 34  1  0  0  0  0
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 25 27  1  0  0  0  0
 26 46  1  0  0  0  0
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 31 38  1  0  0  0  0
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 32 39  1  0  0  0  0
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 33 48  1  0  0  0  0
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 34 40  1  0  0  0  0
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 35 54  1  0  0  0  0
 36 55  2  0  0  0  0
 36 51  1  0  0  0  0
 37 47  1  0  0  0  0
 37 56  2  0  0  0  0
 38 57  2  0  0  0  0
 38 49  1  0  0  0  0
 39 58  2  0  0  0  0
 39 50  1  0  0  0  0
 40 59  2  0  0  0  0
 40 45  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0095993

> <DATABASE_NAME>
bmdb

> <SMILES>
CSCC[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](CC1=CNC=N1)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](C)NC(=O)[C@H](N)CC1=CNC2=CC=CC=C12)[C@@H](C)O)C(O)=N

> <INCHI_IDENTIFIER>
InChI=1S/C40H53N11O8S/c1-22(47-37(56)28(41)16-25-18-44-29-12-8-7-11-27(25)29)36(55)51-34(23(2)52)40(59)45-20-33(53)48-32(17-26-19-43-21-46-26)39(58)50-31(15-24-9-5-4-6-10-24)38(57)49-30(35(42)54)13-14-60-3/h4-12,18-19,21-23,28,30-32,34,44,52H,13-17,20,41H2,1-3H3,(H2,42,54)(H,43,46)(H,45,59)(H,47,56)(H,48,53)(H,49,57)(H,50,58)(H,51,55)/t22-,23-,28-,30-,31+,32-,34-/m1/s1

> <INCHI_KEY>
MVOFLIKDVHKCBK-FVNKCRITSA-N

> <FORMULA>
C40H53N11O8S

> <MOLECULAR_WEIGHT>
847.983

> <EXACT_MASS>
847.379928417

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
113

> <JCHEM_AVERAGE_POLARIZABILITY>
88.33978105109249

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(2S)-2-[(2R)-2-{2-[(2R,3R)-2-[(2R)-2-[(2R)-2-amino-3-(1H-indol-3-yl)propanamido]propanamido]-3-hydroxybutanamido]acetamido}-3-(1H-imidazol-4-yl)propanamido]-3-phenylpropanamido]-4-(methylsulfanyl)butanimidic acid

> <ALOGPS_LOGP>
0.73

> <JCHEM_LOGP>
-4.0123453446386055

> <ALOGPS_LOGS>
-4.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.51891414460158

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.7700704498436108

> <JCHEM_PKA_STRONGEST_BASIC>
12.857921397206297

> <JCHEM_POLAR_SURFACE_AREA>
309.3999999999999

> <JCHEM_REFRACTIVITY>
232.9183000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.83e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(2S)-2-[(2R)-2-{2-[(2R,3R)-2-[(2R)-2-[(2R)-2-amino-3-(1H-indol-3-yl)propanamido]propanamido]-3-hydroxybutanamido]acetamido}-3-(1H-imidazol-4-yl)propanamido]-3-phenylpropanamido]-4-(methylsulfanyl)butanimidic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0095993

> <GENERIC_NAME>
Neuromedin B (4-10)

$$$$