Mrv1718011291812412D          

 88 95  0  0  0  0            999 V2000
   -1.2169    4.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0419    4.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4544    3.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2794    3.8837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0419    3.1692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8044    5.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2169    6.0271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0205    5.3126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4066    1.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1211    1.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1211    0.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4066    0.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4066   -0.5874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1211   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8356   -0.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8356    0.2374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5500   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2645   -0.5874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5500   -1.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1211   -1.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4066   -2.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6921   -1.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9777   -2.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9777   -3.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6921   -3.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4066   -3.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6921   -4.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4066   -4.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2633   -3.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5487   -3.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8343   -3.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8343   -4.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5487   -4.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2633   -4.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1198   -4.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4053   -4.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6908   -4.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6908   -5.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4053   -5.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1198   -5.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0235   -5.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6921    0.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9777    0.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2633    0.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5487    0.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5487   -0.5874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2633   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9777   -0.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2987    2.5570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5842    2.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5842    1.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2987    0.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2987    0.0822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5842   -0.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8697    0.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8697    0.9070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5591    0.0822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -1.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5842   -1.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2987   -1.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0132   -1.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7276   -1.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7276   -2.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0132   -2.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2987   -2.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0132   -3.6303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2987   -4.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4420   -2.8053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1566   -2.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8710   -2.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8710   -3.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1566   -4.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4420   -3.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5855   -4.0428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3000   -3.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0145   -4.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0145   -4.8678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3000   -5.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5855   -4.8678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7288   -5.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0132    1.3196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7276    0.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4420    1.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1566    0.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1566    0.0822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4420   -0.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7276    0.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 29 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 35 40  1  0  0  0  0
 38 41  1  0  0  0  0
 12 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 43 48  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 51 56  1  0  0  0  0
 55 57  1  0  0  0  0
 57 58  2  0  0  0  0
 57 59  1  0  0  0  0
 54 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 62 63  1  0  0  0  0
 63 64  2  0  0  0  0
 64 65  1  0  0  0  0
 65 66  2  0  0  0  0
 61 66  1  0  0  0  0
 65 67  1  0  0  0  0
 67 68  1  0  0  0  0
 64 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
 69 74  1  0  0  0  0
 72 75  1  0  0  0  0
 75 76  1  0  0  0  0
 76 77  1  0  0  0  0
 77 78  1  0  0  0  0
 78 79  1  0  0  0  0
 79 80  1  0  0  0  0
 75 80  1  0  0  0  0
 78 81  1  0  0  0  0
 52 82  1  0  0  0  0
 82 83  1  0  0  0  0
 83 84  1  0  0  0  0
 84 85  1  0  0  0  0
 85 86  1  0  0  0  0
 86 87  1  0  0  0  0
 87 88  1  0  0  0  0
 83 88  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002819

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)\C=C\C(O)=O.CCC1=C(NC2CCOCC2)N=C(NC2=CC=C(N3CCC(CC3)N3CCN(C)CC3)C(OC)=C2)C(=N1)C(N)=O.CCC1=C(NC2CCOCC2)N=C(NC2=CC=C(N3CCC(CC3)N3CCN(C)CC3)C(OC)=C2)C(=N1)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/2C29H44N8O3.C4H4O4/c2*1-4-23-28(31-20-9-17-40-18-10-20)34-29(26(33-23)27(30)38)32-21-5-6-24(25(19-21)39-3)37-11-7-22(8-12-37)36-15-13-35(2)14-16-36;5-3(6)1-2-4(7)8/h2*5-6,19-20,22H,4,7-18H2,1-3H3,(H2,30,38)(H2,31,32,34);1-2H,(H,5,6)(H,7,8)/b;;2-1+

> <INCHI_KEY>
UJOUWHLYTQFUCU-WXXKFALUSA-N

> <FORMULA>
C62H92N16O10

> <MOLECULAR_WEIGHT>
1221.52

> <EXACT_MASS>
1220.718233226

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
180

> <JCHEM_AVERAGE_POLARIZABILITY>
62.92058785088096

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-but-2-enedioic acid; bis(6-ethyl-3-({3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl}amino)-5-[(oxan-4-yl)amino]pyrazine-2-carboxamide)

> <ALOGPS_LOGP>
3.51

> <JCHEM_LOGP>
2.793400956000003

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.886004825060063

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.212237369144031

> <JCHEM_PKA_STRONGEST_BASIC>
8.473379851727051

> <JCHEM_POLAR_SURFACE_AREA>
121.11

> <JCHEM_REFRACTIVITY>
159.84449999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bis(6-ethyl-3-({3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl}amino)-5-(oxan-4-ylamino)pyrazine-2-carboxamide); fumaric acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002819

> <NAME>
Gilteritinib fumarate

> <DRUG_DRUGBANK_ID>
DB12141

> <DRUG_NAME>
Gilteritinib

> <CAS_NUMBER>
1254053-84-3

> <UNII>
5RZZ0Z1GJT

$$$$