CoCoCo-SC is the single conformer version of CoCoCo databases.

CoCoCo-SC benefits of the full preparation workflow, e.g. elimination of duplicates, without storing information about the conformational states of the molecules.

CoCoCo-SC may be particularity useful when one wants to perform high-throughput docking screenings since, in these cases, most of the software packages calculate conformational states of each ligand on-the-fly.

CoCoCo-SC stores almost 7 millions records that are split in 35 chunk sdf files.
Each entry contains molecular information as well as field codes whose specifications is reported in the data format page. An example of a entry molecule is provided below.


Summary of CoCoCo-SC database

Database chunkNumber of recordsFile size (decompressed)File size (gzip compressed)Download link
1 200000 CoCoCo.1.sdf.gz
2 200000 CoCoCo.2.sdf.gz
3 200000 CoCoCo.3.sdf.gz
4 200000 CoCoCo.4.sdf.gz
5 200000 CoCoCo.5.sdf.gz
6 200000 CoCoCo.6.sdf.gz
7 200000 CoCoCo.7.sdf.gz
8 200000 CoCoCo.8.sdf.gz
9 200000 CoCoCo.9.sdf.gz
10 200000 CoCoCo.10.sdf.gz
11 200000 CoCoCo.11.sdf.gz
12 200000 CoCoCo.12.sdf.gz
13 200000 CoCoCo.13.sdf.gz
14 200000 CoCoCo.14.sdf.gz
15 200000 CoCoCo.15.sdf.gz
16 200000 CoCoCo.16.sdf.gz
17 200000 CoCoCo.17.sdf.gz
18 200000 CoCoCo.18.sdf.gz
19 200000 CoCoCo.19.sdf.gz
20 200000 CoCoCo.20.sdf.gz
21 200000 CoCoCo.21.sdf.gz
22 200000 CoCoCo.22.sdf.gz
23 200000 CoCoCo.23.sdf.gz
24 200000 CoCoCo.24.sdf.gz
25 200000 CoCoCo.25.sdf.gz
26 200000 CoCoCo.26.sdf.gz
27 200000 CoCoCo.27.sdf.gz
28 200000 CoCoCo.28.sdf.gz
29 200000 CoCoCo.29.sdf.gz
30 200000 CoCoCo.30.sdf.gz
31 200000 CoCoCo.31.sdf.gz
32 200000 CoCoCo.32.sdf.gz
33 200000 CoCoCo.33.sdf.gz
34 200000 CoCoCo.34.sdf.gz
35 181556 CoCoCo.35.sdf.gz
Total 6981556


Example of an entry molecule of CoCoCo-SC

951


 51 54  0  0  1  0            999 V2000
   -0.6884    1.7210   -0.3023 N   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9539   -0.6067   -0.7657 N   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2422    0.3652    0.0859 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5114   -0.5940    5.6134 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.7043   -1.4951    0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3645    2.6356   -0.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8260    0.1716   -1.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1635    1.5715   -1.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1848   -0.3472    4.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5747    0.1140    1.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8609   -1.3978    6.2570 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.4306    0.0067    6.1403 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4437    3.6839   -1.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9187   -1.0925    0.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9190    0.5698    3.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1416   -1.0291    3.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6140    0.8003    2.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1634   -0.7986    2.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4860    4.5863   -1.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6580   -1.9734    1.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3316    2.5022    0.7628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2404   -2.7849    0.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3714    3.4082    0.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9848   -3.6607    0.9993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1906   -3.2549    1.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4503    4.4473   -0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9754   -1.5374    1.9016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5731    5.7236   -2.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8329    0.2725   -0.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8318   -0.2701   -2.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8385    0.2342   -1.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8940    2.3420   -1.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3264    1.5910   -2.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3089    3.7928   -1.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2841   -0.0917    0.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7315    1.1055    3.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4351   -1.7420    4.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1907    1.5132    1.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9754   -1.3348    1.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2704    1.6911    1.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2989   -3.1026   -0.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1237    3.3051    1.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6248   -4.6636    1.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7708   -3.9417    2.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2644    5.1545   -0.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7781   -1.7588    1.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1519   -2.0727    2.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9490   -0.4654    2.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0363    6.5869   -1.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6186    5.9874   -2.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1271    5.4192   -2.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 29  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  2  0  0  0  0
  5 14  2  0  0  0  0
  5 22  1  0  0  0  0
  6 13  1  0  0  0  0
  6 21  2  0  0  0  0
  7  8  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 16  1  0  0  0  0
  9 15  2  0  0  0  0
 10 17  2  0  0  0  0
 10 18  1  0  0  0  0
 13 19  2  0  0  0  0
 13 34  1  0  0  0  0
 14 20  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  1  0  0  0  0
 15 36  1  0  0  0  0
 16 18  2  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 28  1  0  0  0  0
 19 26  1  0  0  0  0
 20 27  1  0  0  0  0
 20 25  2  0  0  0  0
 21 23  1  0  0  0  0
 21 40  1  0  0  0  0
 22 24  2  0  0  0  0
 22 41  1  0  0  0  0
 23 26  2  0  0  0  0
 23 42  1  0  0  0  0
 24 25  1  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
M  CHG  2   4   1  11  -1
M  END
>  <CoCoCo_ID>
951

>  <VENDOR>
ANG,CHD

>  <M_VENDOR_TAUTOMER>
1

>  <M_TAUTO_HASH>
CF52BCE9F38F105B

>  <M_HASHY>
CF52BCE9F38F105B

>  <M_HASHSY>
CF52BCE9F38F105B

>  <M_STEREO_TAUTO_HASH>
CF52BCE9F38F105B

$$$$