22559109
  -OEChem-12152013033D

 57 61  0     0  0  0  0  0  0999 V2000
    0.5283    1.1371   -1.2671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3812    0.6869    2.4128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6370   -0.1784    0.3284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3024    3.1665   -1.8403 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492   -4.3638    0.3144 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0127   -4.5562   -0.8900 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2589    1.6789   -0.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4174    0.7447    0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8757    3.0290   -0.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4906    1.7161    0.5836 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1856    3.0029    0.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6786    1.4553    1.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0620    4.0565    0.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8035    0.9111   -1.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2395   -0.3181   -0.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5637    2.5133    1.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2574    3.8054    1.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7278    1.9168   -1.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2969   -1.3773   -0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5243    0.4642   -0.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5999   -0.5415   -0.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0881    1.6932   -1.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9789    0.2257   -0.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5174   -1.8844   -1.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4248   -2.9102   -0.9687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2126   -1.8768    1.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4882   -3.3893    0.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6857   -2.8978    1.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4550    0.6105    1.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3870   -3.6703   -1.6679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -5.1671    1.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9236    0.3172    1.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6186    1.8360    0.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1428    0.1143    1.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7415    0.1145   -0.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0303    3.1024   -1.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2490    3.8618   -0.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9213    0.4552    1.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8312    5.0543   -0.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5007    2.3347    1.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9600    4.6160    1.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9510   -1.4985    0.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8094    2.4778   -1.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2070   -0.8318   -0.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5615    0.7771   -1.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4543   -1.5100   -2.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8415   -1.4743    1.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7513   -3.2828    2.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2933    1.6811    1.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8947    0.0471    1.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3329    3.3076   -2.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9843    3.8809   -2.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6571   -3.6136   -2.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2893   -4.4999    2.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6629   -5.8637    1.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0280   -5.7230    1.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3390    0.5019    2.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 14  1  0  0  0  0
  2 32  1  0  0  0  0
  2 57  1  0  0  0  0
  3 32  2  0  0  0  0
  4 18  1  0  0  0  0
  4 51  1  0  0  0  0
  4 52  1  0  0  0  0
  5  6  1  0  0  0  0
  5 27  1  0  0  0  0
  5 31  1  0  0  0  0
  6 30  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 33  1  0  0  0  0
  8 10  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 11  1  0  0  0  0
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  9 37  1  0  0  0  0
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 19 24  2  0  0  0  0
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 20 21  2  0  0  0  0
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 20 23  1  0  0  0  0
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 24 25  1  0  0  0  0
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 27 28  1  0  0  0  0
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 29 32  1  0  0  0  0
 29 49  1  0  0  0  0
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 31 56  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16058

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1N=CC2=C1C=CC(=C2)C1=C(OC2CC3=C(C2)C=CC=C3)C(N)=CC(CCC(O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H25N3O3/c1-29-24-8-7-19(12-20(24)15-28-29)22-10-16(6-9-25(30)31)11-23(27)26(22)32-21-13-17-4-2-3-5-18(17)14-21/h2-5,7-8,10-12,15,21H,6,9,13-14,27H2,1H3,(H,30,31)

> <INCHI_KEY>
ULNYPYSSPODXCS-UHFFFAOYSA-N

> <FORMULA>
C26H25N3O3

> <MOLECULAR_WEIGHT>
427.504

> <EXACT_MASS>
427.189591677

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.993233611631862

> <JCHEM_AVERAGE_POLARIZABILITY>
46.3260628736556

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[3-amino-4-(2,3-dihydro-1H-inden-2-yloxy)-5-(1-methyl-1H-indazol-5-yl)phenyl]propanoic acid

> <ALOGPS_LOGP>
4.81

> <JCHEM_LOGP>
3.6453766226721527

> <ALOGPS_LOGS>
-5.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.64692844462231

> <JCHEM_PKA_STRONGEST_BASIC>
4.803876853072197

> <JCHEM_POLAR_SURFACE_AREA>
90.37

> <JCHEM_REFRACTIVITY>
135.8449

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.83e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-4-[(1E)-3-[4-(nitrooxy)butoxy]-3-oxoprop-1-en-1-yl]phenyl (4R)-4-[(1R,3aS,3bR,4S,5aS,7R,9aS,9bS,11aR)-4,7-dihydroxy-9a,11a-dimethyl-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoate

> <JCHEM_VEBER_RULE>
0

$$$$