121926
  -OEChem-10112215273D

 51 54  0     0  0  0  0  0  0999 V2000
    3.4421    1.0413   -0.1180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1174   -1.8721    1.2951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5188   -1.2539   -0.5097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8700   -2.4681    0.5421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5253    3.3470    0.1278 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3321    0.9540    0.1522 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5465    1.1175    0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1877    1.5647    0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3547    2.2521    0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2070    2.9593    0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1645   -0.1428    0.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0598    0.9091   -0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5519   -0.1486    0.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9591    3.7333    0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4039   -1.4267   -0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7404    2.1707    0.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2344    1.6697   -0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1824    3.0609   -0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2935   -1.4027    0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4287   -0.3840   -0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8423   -0.8863   -0.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3925   -3.0942    1.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3456   -2.4206   -0.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4757   -1.0798   -1.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5059   -1.1541    0.9969 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7897   -1.5471   -1.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8199   -1.6213    0.9660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6500   -2.0596   -1.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4618   -1.8178   -0.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8400    4.3066    0.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0685   -0.1683   -0.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9193    4.8169    0.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9293   -2.1968   -0.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4772   -1.2946   -0.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3880    3.0362    0.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1033    3.6392   -0.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9086   -0.7425   -1.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9410   -0.8004    0.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9759   -3.8834    0.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2008   -3.3874    2.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5675   -2.9670    0.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5426   -2.7892    0.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8297   -3.1969   -1.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9629   -0.8699   -2.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0170   -1.0026    1.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2897   -1.6995   -2.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3435   -1.8316    1.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3077   -2.9304   -1.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1673   -1.2701   -0.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4662   -1.6715   -2.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4849   -2.1814   -0.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 20  1  0  0  0  0
  2 15  1  0  0  0  0
  2 22  1  0  0  0  0
  3 19  1  0  0  0  0
  3 23  1  0  0  0  0
  4 19  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 30  1  0  0  0  0
  6 13  2  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 16  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 17  2  0  0  0  0
 12 31  1  0  0  0  0
 13 19  1  0  0  0  0
 14 18  2  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 18  1  0  0  0  0
 18 36  1  0  0  0  0
 20 21  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
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 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 28  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 26  1  0  0  0  0
 24 44  1  0  0  0  0
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 26 29  2  0  0  0  0
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 27 29  1  0  0  0  0
 27 47  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
 29 51  1  0  0  0  0
M  END
> <DATABASE_ID>
DB17063

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ALBKMJDFBZVHAK-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CCOC(=O)C1=NC=C2NC3=C(C=C(OCC4=CC=CC=C4)C=C3)C2=C1COC

> <INCHI_IDENTIFIER>
InChI=1S/C23H22N2O4/c1-3-28-23(26)22-18(14-27-2)21-17-11-16(29-13-15-7-5-4-6-8-15)9-10-19(17)25-20(21)12-24-22/h4-12,25H,3,13-14H2,1-2H3

> <INCHI_KEY>
ALBKMJDFBZVHAK-UHFFFAOYSA-N

> <FORMULA>
C23H22N2O4

> <MOLECULAR_WEIGHT>
390.439

> <EXACT_MASS>
390.157957196

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-6.507710766195703e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
42.72295823372359

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 6-(benzyloxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate

> <ALOGPS_LOGP>
4.27

> <JCHEM_LOGP>
3.861927094666666

> <ALOGPS_LOGS>
-5.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.724037355936696

> <JCHEM_PKA_STRONGEST_BASIC>
2.09238303833388

> <JCHEM_POLAR_SURFACE_AREA>
73.44000000000001

> <JCHEM_REFRACTIVITY>
110.3601

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.46e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-cyclopropaneamido-N-[hydroxy(2H2)methyl]-4-{[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]amino}pyridazine-3-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$