ContaminantDB: Showing structure for CHEM056022: Niflumic acid TP 48 (neg)

139595253
  -OEChem-09162607533D

30 30  0     0  0  0  0  0  0999 V2000
   -3.9444    0.8644   -1.4390 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3720    2.7345   -0.4832 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2359    1.1219    0.7028 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8134    2.0363    1.7432 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.3256   -0.0354    2.4805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3301    2.1484   -1.1119 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.6477    2.3867    1.1434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7843   -3.8046   -0.7395 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.2057   -3.6094    1.4954 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148   -0.2078    0.4253 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6353   -0.6887   -1.6399 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4486   -1.0689    0.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7559   -0.2113   -0.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7446   -0.4505    0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9385    0.2720    0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0102    0.8565   -0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0703    0.2650   -0.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3759   -2.4075    0.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3815    1.3865   -0.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9859   -0.2182   -1.9533 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7566   -0.6797   -2.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0307    0.7849    1.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8770    1.8979    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5692   -3.3729    0.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5587    0.5292    1.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6044   -1.1147    0.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0221    0.6334   -0.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6011   -2.8582    0.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8550   -0.2332   -2.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.0669   -3.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 19  1  0  0  0  0
  3 19  1  0  0  0  0
  4 22  1  0  0  0  0
  5 22  2  0  0  0  0
  6 23  1  0  0  0  0
  7 23  2  0  0  0  0
  8 24  1  0  0  0  0
  9 24  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  2  0  0  0  0
 12 14  1  0  0  0  0
 12 18  2  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 22  1  0  0  0  0
 16 19  1  0  0  0  0
 16 23  1  0  0  0  0
 17 20  2  0  0  0  0
 17 27  1  0  0  0  0
 18 24  1  0  0  0  0
 18 28  1  0  0  0  0
 20 21  1  0  0  0  0
 20 29  1  0  0  0  0
 21 30  1  0  0  0  0
M  CHG  3   4  -1   6  -1   8  -1
M  END
> <PUBCHEM_COMPOUND_CID>
139595253

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
9
12
5
11
10
3
6
7
8
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.34
10 -0.6
11 -0.62
12 0.1
13 0.41
14 -0.15
15 -0.18
16 -0.39
17 -0.15
18 -0.4
19 1.16
2 -0.34
20 -0.15
21 0.16
22 0.98
23 1.05
24 1.05
25 0.4
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.34
30 0.15
4 -0.9
5 -0.9
6 -0.9
7 -0.9
8 -0.9
9 -0.9

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 10 cation
1 10 donor
1 11 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
3 4 5 22 anion
3 6 7 23 anion
3 8 9 24 anion
6 11 13 15 17 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_CONFORMER_ID>
08520DF500000001

> <PUBCHEM_MMFF94_ENERGY>
79.1942

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.146

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17917718976544371348
108634 29 18268982245207944359
11578080 2 17700719485865920936
11582403 64 17125023860743460928
11640471 11 17386018268802431884
116883 192 18124318474044881751
11725454 13 17486453162704852210
12160290 23 18335138743439440443
12293681 25 17845111605223403350
12553582 1 17901675095718760970
12788726 201 17751369588511569971
13083527 12 17331100102098731147
13149001 5 18338510962744606749
13538477 17 18040433313230744690
14022347 108 17756444998668084298
16752209 62 18187650261889320179
17357779 13 18055631965430470711
1813 80 17762635270602044179
18186145 218 18130787806956935809
20600515 1 18337093653591531400
20645476 183 17095538300033356994
20715895 44 16374364041252389749
22182313 1 17915747676892102020
229495 10 16897402735696528321
22956985 138 17463126847729502403
23184049 29 17974847577456223635
23419403 2 17631189634726930434
23526113 38 17845388660841899998
23557571 272 18269840972531886210
23559900 14 18341058454351324198
2748010 2 18129669741165328126
3052486 1 18260827158890671171
6049 1 17987533669930249570
633830 44 18059569131954650689
7364860 26 17690551988517017459
7615 1 17241317118354310534
81228 2 18193287496833654891
84936 182 17907860600354410657
88987 49 18334574680994270962
9709674 26 18129375054716221124

> <PUBCHEM_SHAPE_MULTIPOLES>
426.91
7.02
3.58
1.89
0.99
3.06
-0.07
-2.26
1.15
-4.63
-0.68
2.22
0
1.6

> <PUBCHEM_SHAPE_SELFOVERLAP>
905.178

> <PUBCHEM_SHAPE_VOLUME>
237

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM056022: Niflumic acid TP 48 (neg)

Structure for CHEM056022: Niflumic acid TP 48 (neg)