Mrv1909 12181921482D          

 42 46  0  0  0  0            999 V2000
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   -4.3609   -0.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3513    0.6247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1359    0.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6243    0.2241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6364    1.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9243    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2112    1.0302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4991    0.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7778    0.6138    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7766   -0.2112    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4882   -0.6208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2009   -0.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2021    0.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4906    1.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3526    0.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3514   -0.2091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0629   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0653    1.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0715    0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0727   -0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6388   -0.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6412    1.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5014   -0.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7871   -0.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7864    1.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9324   -0.2022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9123    1.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6243    0.6143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9093    1.8530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4869   -1.4459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7964   -1.4473    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7915    1.8573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6379    1.8594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0589    1.8573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4841    1.8552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7708    1.4395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9098   -0.6266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2008   -1.8594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7717   -1.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7671   -1.0359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3419   -1.0338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  2  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
 16 23  1  0  0  0  0
  3  6  1  0  0  0  0
  9 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 21  2  0  0  0  0
  6  7  1  0  0  0  0
 20 26  2  0  0  0  0
 26  9  1  0  0  0  0
 10 15  1  0  0  0  0
  7 27  2  0  0  0  0
 11 12  1  0  0  0  0
 14 28  1  0  0  0  0
 12 13  1  0  0  0  0
 28 29  1  0  0  0  0
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 16 17  1  0  0  0  0
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  2  3  1  0  0  0  0
 26 33  1  0  0  0  0
  7  8  1  0  0  0  0
 23 34  2  0  0  0  0
  3  4  1  0  0  0  0
 19 35  1  0  0  0  0
  8  9  1  0  0  0  0
 15 36  2  0  0  0  0
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 10 37  1  1  0  0  0
 17 18  1  0  0  0  0
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 18 11  1  0  0  0  0
 31 39  1  0  0  0  0
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 10 11  1  0  0  0  0
 17 42  1  1  0  0  0
M  END
> <DATABASE_ID>
DB12329

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC3=C(F)C=C(NC(=O)CN4CCCC4)C(O)=C3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2

> <INCHI_IDENTIFIER>
InChI=1S/C27H31FN4O8/c1-31(2)20-13-8-11-7-12-14(28)9-15(30-16(33)10-32-5-3-4-6-32)21(34)18(12)22(35)17(11)24(37)27(13,40)25(38)19(23(20)36)26(29)39/h9,11,13,20,34,36-37,40H,3-8,10H2,1-2H3,(H2,29,39)(H,30,33)/t11-,13-,20-,27-/m0/s1

> <INCHI_KEY>
HLFSMUUOKPBTSM-ISIOAQNYSA-N

> <FORMULA>
C27H31FN4O8

> <MOLECULAR_WEIGHT>
558.563

> <EXACT_MASS>
558.212592137

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.6218827123212443

> <JCHEM_AVERAGE_POLARIZABILITY>
53.60088599006165

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-3,10,12,12a-tetrahydroxy-1,11-dioxo-9-[2-(pyrrolidin-1-yl)acetamido]-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide

> <ALOGPS_LOGP>
0.24

> <JCHEM_LOGP>
-3.4926462982699666

> <ALOGPS_LOGS>
-2.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.145823482880628

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.962651711231324

> <JCHEM_PKA_STRONGEST_BASIC>
9.004496224065633

> <JCHEM_POLAR_SURFACE_AREA>
193.72999999999996

> <JCHEM_REFRACTIVITY>
144.16099999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
doravirine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12329

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Eravacycline

> <SYNONYMS>
Eravacyclina; Eravacycline; Eravacyclinum

> <PRODUCTS>
Xerava

> <SALTS>
Eravacycline dihydrochloride

$$$$