ContaminantDB: Showing structure for CHEM015314: 4-Pyrimidinecarboxylic acid, 6-amino-5-chloro-2-cyclopropyl-

17747875
  -OEChem-10091910503D

22 23  0     0  0  0  0  0  0999 V2000
   -2.8472   -1.4731    0.3515 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7629    2.3535    0.9475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9560    1.5298   -0.7911 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2913    0.9009   -0.2976 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1107   -1.3627   -0.1901 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3720   -3.1632    0.1817 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6502    0.4591   -0.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7351    0.0997    0.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2235    1.5088    0.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2610   -0.0327   -0.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9519    0.4218   -0.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1576   -1.7724    0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2390   -0.9174    0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9853    1.4480   -0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9525    0.5199   -1.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7239   -0.0965    0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4875   -0.4808    1.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6353    1.8661    1.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8685    2.2590   -0.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1661   -3.4651    0.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4419   -3.7637    0.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4592    3.0442    0.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  2 22  1  0  0  0  0
  3 14  2  0  0  0  0
  4 10  2  0  0  0  0
  4 11  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  2  0  0  0  0
  6 12  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17747875

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.18
10 0.59
11 0.4
12 0.41
13 0.18
14 0.63
15 0.1
16 0.1
17 0.1
18 0.1
19 0.1
2 -0.65
20 0.4
21 0.4
22 0.5
3 -0.57
4 -0.62
5 -0.62
6 -0.9
7 -0.07
8 -0.2
9 -0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 6 donor
3 2 3 14 anion
3 4 5 10 cation
3 5 6 12 cation
6 4 5 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
010ECFA300000002

> <PUBCHEM_MMFF94_ENERGY>
47.2807

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.718

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18341893039142394816
108231 29 18199187471990992049
11132069 177 18199758105514441635
12423570 1 7901556234832768687
13140716 1 18265056825356171066
13380535 76 18337386037410140175
14325111 11 18409729569228167148
14614273 12 18260825973748404845
14897335 6 18337665309147697373
15775835 57 18186518778862303944
15852999 172 17968654904825371053
16945 1 18264778837940331870
18186145 218 18271814462712538636
193761 8 18265900150943700803
20388701 513 18267306623820428642
20510252 161 18341897441061685512
20871998 184 18126855017041639374
21524375 3 18269832034499286532
2334 1 18409454665245568222
23402539 116 18269545199361439535
23419403 2 16554788749482752195
23559900 14 18270974462611195158
257057 1 17547564237809393022
2748010 2 18337123262689595839
305870 269 18192992617258277232
3071541 236 18334847363882809002
43471831 8 18334011679222200234
5706482 22 18411127022457685434
6333449 129 18411699897959201861
7364860 26 17980760437368359886
81228 2 18193570071079042714
84936 182 17837476471625517705

> <PUBCHEM_SHAPE_MULTIPOLES>
263.3
5.12
2.63
0.75
3.48
0.7
-0.02
-1.44
-0.4
-1.89
-0.31
-0.04
-0.18
0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
550.26

> <PUBCHEM_SHAPE_VOLUME>
151

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM015314: 4-Pyrimidinecarboxylic acid, 6-amino-5-chloro-2-cyclopropyl-

Structure for CHEM015314: 4-Pyrimidinecarboxylic acid, 6-amino-5-chloro-2-cyclopropyl-