Mrv1909 12181921492D          

 44 46  0  0  0  0            999 V2000
    5.5050    0.8376    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4949   -0.4889    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.1571   -0.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3697   -0.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3601    0.8032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1450    1.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6335    0.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6450    1.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9327    0.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2194    1.2089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5072    0.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7707    0.7923    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7695   -0.0327    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4813   -0.4424    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1942   -0.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1954    0.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548    0.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6560   -0.0306    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0557   -0.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0581    1.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0791    0.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0803   -0.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3688   -0.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3664    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5095   -0.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7949   -0.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7942    1.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9408   -0.0237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9058    1.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    0.7928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9028    2.0319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4800   -1.2677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8042   -1.2691    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7993    2.0362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3697    2.0383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0517    2.0362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4772    2.0341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7637    1.6182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9033   -0.4482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1941   -1.6814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7646   -1.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7600   -0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6655   -0.8556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0
  7  3  1  0  0  0  0
  3  4  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 18 25  1  0  0  0  0
  5  8  1  0  0  0  0
 11 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 23  2  0  0  0  0
  8  9  1  0  0  0  0
 22 28  2  0  0  0  0
 28 11  1  0  0  0  0
 12 17  1  0  0  0  0
  9 29  2  0  0  0  0
 13 14  1  0  0  0  0
 16 30  1  0  0  0  0
 14 15  1  0  0  0  0
 30 31  1  0  0  0  0
 15 16  2  0  0  0  0
 30 32  2  0  0  0  0
 16 17  1  0  0  0  0
 14 33  1  1  0  0  0
 18 19  1  0  0  0  0
 27 34  1  0  0  0  0
  4  5  1  0  0  0  0
 28 35  1  0  0  0  0
  9 10  1  0  0  0  0
 25 36  2  0  0  0  0
  5  6  1  0  0  0  0
 21 37  1  0  0  0  0
 10 11  1  0  0  0  0
 17 38  2  0  0  0  0
 18 21  2  0  0  0  0
 12 39  1  1  0  0  0
 19 20  1  0  0  0  0
 15 40  1  0  0  0  0
 20 13  1  0  0  0  0
 33 41  1  0  0  0  0
 12 21  1  0  0  0  0
 33 42  1  0  0  0  0
 22 23  1  0  0  0  0
 13 43  1  1  0  0  0
 12 13  1  0  0  0  0
 19 44  1  1  0  0  0
M  END
> <DATABASE_ID>
DBSALT002787

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.Cl.[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/C27H31FN4O8.2ClH/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);2*1H/t11-,13-,20-,27-;;/m0../s1

> <INCHI_KEY>
JYCNMRVZELJVAW-RZVFYPHASA-N

> <FORMULA>
C27H33Cl2FN4O8

> <MOLECULAR_WEIGHT>
631.48

> <EXACT_MASS>
630.1659476

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.6218827123212443

> <JCHEM_AVERAGE_POLARIZABILITY>
54.34965452715435

> <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 dihydrochloride

> <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>
DBSALT002787

> <NAME>
Eravacycline dihydrochloride

> <DRUG_DRUGBANK_ID>
DB12329

> <DRUG_NAME>
Eravacycline

> <CAS_NUMBER>
1334714-66-7

> <UNII>
WK1NMH89VJ

$$$$