118649391
  -OEChem-09112316343D

 57 61  0     1  0  0  0  0  0999 V2000
    5.1353    1.2735    0.9961 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6418   -3.2637   -0.2916 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7372   -3.5427    1.8523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3599    3.5550   -0.8307 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2974   -1.3528    1.1840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8693    1.0481   -0.1804 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6497   -1.5931    0.6044 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3352    4.6386   -0.7678 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9723    4.6658   -0.5978 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0221    3.4996   -0.1294 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3138    0.5893   -0.2815 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0329    0.6834    1.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5406   -0.8793   -0.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7772   -0.6709    1.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4058    2.3225   -0.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8120    0.2215    0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0420    2.3170   -0.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6621    0.9843    0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6412   -2.9658    0.7742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1431    3.5106   -0.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6127    0.3850    0.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3311    3.5666   -0.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0787    0.3072    1.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3849   -0.1214   -0.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5122   -3.7780   -0.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3169   -0.2772    1.9682 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6230   -0.7056   -0.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0889   -0.7836    0.9227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4051   -4.4526   -1.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2747   -5.2741   -2.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3628   -1.0033    0.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7704    0.3281    0.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0284   -1.9827   -0.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8436    0.6804   -0.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1018   -1.6306   -1.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5091   -0.2990   -1.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7595    1.2319   -1.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6951    1.5124    1.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5007   -1.0007   -1.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7524   -1.3038   -1.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5839   -0.9840    2.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9519   -0.8361    0.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7439    5.5420   -0.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4898    0.6979    2.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0347   -0.0714   -1.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5257    2.6504    0.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5874    4.3385   -0.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6753   -0.3341    2.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1943   -1.1077   -1.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6063   -6.1217   -2.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6199   -2.3933   -1.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3447   -0.0248   -1.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 33  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB18095

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC#CC(=O)N1CC[C@H](C1)N1C=C(C2=C1C(=O)NN=C2N)C1=CC=C(OC2=C(F)C=CC=C2F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H21F2N5O3/c1-2-4-21(34)32-12-11-16(13-32)33-14-18(22-23(33)26(35)31-30-25(22)29)15-7-9-17(10-8-15)36-24-19(27)5-3-6-20(24)28/h3,5-10,14,16H,11-13H2,1H3,(H2,29,30)(H,31,35)/t16-/m1/s1

> <INCHI_KEY>
DNPOFZXZJJDQLB-MRXNPFEDSA-N

> <FORMULA>
C26H21F2N5O3

> <MOLECULAR_WEIGHT>
489.483

> <EXACT_MASS>
489.161245882

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.932390173623383

> <JCHEM_AVERAGE_POLARIZABILITY>
49.22463368150392

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-amino-1-[(3R)-1-(but-2-ynoyl)pyrrolidin-3-yl]-3-[4-(2,6-difluorophenoxy)phenyl]-1H,6H,7H-pyrrolo[2,3-d]pyridazin-7-one

> <JCHEM_LOGP>
3.277157529999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.933505299580705

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.713274119220218

> <JCHEM_PKA_STRONGEST_BASIC>
3.7528907465511767

> <JCHEM_POLAR_SURFACE_AREA>
101.94999999999999

> <JCHEM_REFRACTIVITY>
129.63479999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4-amino-1-[(3R)-1-(but-2-ynoyl)pyrrolidin-3-yl]-3-[4-(2,6-difluorophenoxy)phenyl]-6H-pyrrolo[2,3-d]pyridazin-7-one

> <JCHEM_VEBER_RULE>
0

$$$$