Mrv1718006141815302D          

 78 81  0  0  0  0            999 V2000
    2.1605    4.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6327    3.2331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2202    2.5186    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6326    1.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2201    1.0897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6326    0.3752    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2201   -0.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6326   -1.0537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0174    2.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4291    3.9456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8488    4.2330    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3507    3.2701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9382    2.5556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3507    1.8412    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.9382   -0.3022    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.3507   -2.4456    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6119    4.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7139    4.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7118    4.7507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6119    5.4962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7163    5.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2812    5.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1442    5.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4577    1.8041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0838    0.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951   -0.3391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1132    2.5556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5882    2.5556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6049    1.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0174    1.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2200    1.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1132   -1.7311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9382   -3.1600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4963    1.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0839    1.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3214    1.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4174   -2.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9652   -2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115   -2.0280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -3.2139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1757   -2.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5882   -1.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5882   -3.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2640   -3.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3760   -3.7576    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5700   -4.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9261   -2.1474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3713   -4.5826    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3453   -4.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0835   -4.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0575   -4.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3500   -5.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0001    4.5612    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0120    5.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8113    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7339    4.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5985    1.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
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  8  7  1  0  0  0  0
  3  9  1  6  0  0  0
 11 12  1  1  0  0  0
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 14 13  1  0  0  0  0
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 18 17  1  0  0  0  0
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 10 21  1  0  0  0  0
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  1 22  1  0  0  0  0
  1 23  2  0  0  0  0
 21 24  2  0  0  0  0
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 25 27  1  0  0  0  0
  4 28  2  0  0  0  0
  6 29  1  1  0  0  0
  7 30  2  0  0  0  0
 13 31  2  0  0  0  0
 14 32  1  1  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 15 35  1  0  0  0  0
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  5 78  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14058

> <DATABASE_NAME>
drugbank

> <SMILES>
CC[C@@H](C)[C@@H]1OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC2=CC=CC=C2)N(C)C(=O)[C@H](CC2=CC=CC=C2)NC(=O)C(NC1=O)C(C)C)[C@H](C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C60H92N8O10/c1-17-39(12)51-55(72)63-47(36(6)7)53(70)61-44(32-41-25-20-18-21-26-41)56(73)65(14)46(33-42-27-22-19-23-28-42)58(75)68-30-24-29-45(68)52(69)64-48(40(13)35(4)5)59(76)66(15)49(37(8)9)54(71)62-43(31-34(2)3)57(74)67(16)50(38(10)11)60(77)78-51/h18-23,25-28,34-40,43-51H,17,24,29-33H2,1-16H3,(H,61,70)(H,62,71)(H,63,72)(H,64,69)/t39-,40-,43+,44+,45+,46+,47?,48-,49+,50+,51+/m1/s1

> <INCHI_KEY>
YHSKJPXGXIYLHB-OTNPUQRPSA-N

> <FORMULA>
C60H92N8O10

> <MOLECULAR_WEIGHT>
1085.442

> <EXACT_MASS>
1084.693641194

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
170

> <JCHEM_AVERAGE_POLARIZABILITY>
117.99835287237158

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,6S,9S,12S,15S,21S,24S,29aS)-21,24-dibenzyl-15-[(2R)-butan-2-yl]-5,11,23-trimethyl-3-[(2R)-3-methylbutan-2-yl]-9-(2-methylpropyl)-6,12,18-tris(propan-2-yl)-octacosahydropyrrolo[1,2-m]1-oxa-4,7,10,13,16,19,22,25-octaazacycloheptacosane-1,4,7,10,13,16,19,22,25-nonone

> <ALOGPS_LOGP>
5.14

> <JCHEM_LOGP>
7.024578827333336

> <ALOGPS_LOGS>
-5.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.17925414945101

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.763028859800674

> <JCHEM_PKA_STRONGEST_BASIC>
-2.3390497282172937

> <JCHEM_POLAR_SURFACE_AREA>
223.93999999999997

> <JCHEM_REFRACTIVITY>
297.7461999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.95e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aureobasidin A

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14058

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Basifungin

> <SYNONYMS>
Aureobasidin A; Basifungin

$$$$