[Zinc-fans] non-unique ZINC ids in Zinc7
Jens Auer
auer at bit.uni-bonn.de
Mon Feb 11 02:50:09 PST 2008
Hi,
we have just found several molecules in the Zinc7 database which are
different in structure but have the same ZINC id. I've compiled a list
of ids where you find different compounds (acc. to a unique SMILES
string computed with MOE) under each id. As an example, I've also
attached two compounds with id ZINC00000308 where you can see that they
really differ in structure.
Best regards,
Jens
--
Jens Auer
Life Science Informatics
B-IT Intl. Center for Information Technology
Rheinische Friedrich-Wilhelms-University Bonn
Dahlmannstraße 2
D-53113 Bonn
phone: +49 (228) 2699 314
email: auer at bit.uni-bonn.de
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ZINC00000308
MOE2007 3D
55 58 0 0 1 0 0 0 0 0999 V2000
7.0050 11.3100 -1.5430 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8640 11.9320 -0.7350 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5060 12.0740 -2.7340 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3760 13.5990 -2.7240 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3480 10.1300 -1.3000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1840 9.6930 0.1580 C 0 0 3 0 0 0 0 0 0 0 0 0
5.0500 10.0170 0.7340 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0700 8.1920 0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8500 7.5840 0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7690 6.1840 0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8520 5.4310 0.3440 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0730 5.9720 0.3160 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2210 7.3810 0.2560 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5080 7.9410 0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5990 7.1270 0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4550 5.7420 0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2230 5.1640 0.3510 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4360 5.5360 0.3340 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2760 6.3280 0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9570 5.7590 0.3250 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0840 4.3590 0.3840 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3490 3.7470 0.4090 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4400 2.3900 0.4610 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2960 1.5940 0.5000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0550 2.1520 0.4770 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0790 3.5500 0.4180 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3440 4.1580 0.3930 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0020 10.2840 0.7020 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9500 11.4750 -1.0250 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8330 10.2390 -1.6500 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0460 11.7720 -2.5290 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9770 13.0160 -0.7230 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8930 11.5520 0.2860 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4110 11.7910 -3.2700 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6380 11.6390 -3.2300 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4840 13.8840 -2.1650 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2560 14.0360 -2.2520 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2950 13.9640 -3.7480 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1980 9.6110 -1.7410 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4440 9.8860 -1.8560 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9480 8.1780 0.2220 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6330 9.0130 0.1880 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5880 7.5590 0.2490 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3360 5.1170 0.3530 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1300 4.0890 0.3970 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3660 7.4030 0.2560 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8400 6.3810 0.2980 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2440 4.3500 0.3820 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4130 1.9220 0.4760 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3960 0.5200 0.5450 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8230 1.5230 0.5050 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2390 3.5530 0.4190 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1900 10.0400 0.2370 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5580 11.5930 -1.3380 N 0 3 0 0 0 0 0 0 0 0 0 0
3.8140 12.0510 -0.7990 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 29 1 0 0 0 0
1 30 1 0 0 0 0
1 31 1 0 0 0 0
2 32 1 0 0 0 0
2 33 1 0 0 0 0
2 54 1 0 0 0 0
3 4 1 0 0 0 0
3 34 1 0 0 0 0
3 35 1 0 0 0 0
3 54 1 0 0 0 0
4 36 1 0 0 0 0
4 37 1 0 0 0 0
4 38 1 0 0 0 0
5 6 1 0 0 0 0
5 39 1 0 0 0 0
5 40 1 0 0 0 0
5 54 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 28 1 0 0 0 0
8 9 2 0 0 0 0
8 13 1 0 0 0 0
9 10 1 0 0 0 0
9 41 1 0 0 0 0
10 11 2 0 0 0 0
10 18 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
12 17 2 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
14 42 1 0 0 0 0
15 16 2 0 0 0 0
15 43 1 0 0 0 0
16 17 1 0 0 0 0
16 44 1 0 0 0 0
17 45 1 0 0 0 0
18 19 1 0 0 0 0
18 27 2 0 0 0 0
19 20 2 0 0 0 0
19 46 1 0 0 0 0
20 21 1 0 0 0 0
20 47 1 0 0 0 0
21 22 1 0 0 0 0
21 26 2 0 0 0 0
22 23 2 0 0 0 0
22 48 1 0 0 0 0
23 24 1 0 0 0 0
23 49 1 0 0 0 0
24 25 2 0 0 0 0
24 50 1 0 0 0 0
25 26 1 0 0 0 0
25 51 1 0 0 0 0
26 27 1 0 0 0 0
27 52 1 0 0 0 0
28 53 1 0 0 0 0
54 55 1 0 0 0 0
M CHG 1 54 1
M END
> <name>
ZINC00000308
$$$$
ZINC00000308
MOE2007 3D
41 42 0 0 0 0 0 0 0 0999 V2000
2.4960 4.2870 0.4940 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1980 3.5220 0.4960 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0830 4.1400 0.7170 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0820 5.3400 0.9250 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1120 5.9210 1.1480 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1250 5.2510 1.1370 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1820 7.2460 1.3840 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1990 2.0680 0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4020 1.4000 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4000 0.0410 -0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2060 -0.6650 -0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0020 -0.0050 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0040 1.3570 0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1660 -0.7000 0.0090 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3720 0.0570 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7000 0.2830 1.6250 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2450 0.1820 1.6920 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5580 -0.9530 0.6860 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5520 -0.7280 -0.4620 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2100 -2.0040 -0.4610 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4790 -2.6170 -0.6980 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7050 4.6460 -0.5140 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4180 5.1360 1.1730 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3040 3.6330 0.8220 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3730 7.7810 1.3930 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0420 7.6650 1.5450 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3330 1.9470 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3310 -0.4740 -0.4150 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9360 1.8710 0.4260 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2650 1.0160 -0.3730 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2400 -0.4910 2.2390 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3680 1.2710 1.9440 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7070 1.1170 1.3760 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5740 -0.0900 2.6950 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5810 -0.8670 0.3190 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3980 -1.9280 1.1470 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0190 -0.1510 -1.2600 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2060 -1.6870 -0.8490 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3400 -3.6850 -0.8680 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9420 -2.1670 -1.5760 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1220 -2.4680 0.1690 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 22 1 0 0 0 0
1 23 1 0 0 0 0
1 24 1 0 0 0 0
2 3 2 0 0 0 0
2 8 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 9 1 0 0 0 0
8 13 2 0 0 0 0
9 10 2 0 0 0 0
9 27 1 0 0 0 0
10 11 1 0 0 0 0
10 28 1 0 0 0 0
11 12 2 0 0 0 0
11 20 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
13 29 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
15 19 1 0 0 0 0
15 30 1 0 0 0 0
16 17 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
17 18 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
18 19 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
20 21 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
M END
> <name>
ZINC00000308
$$$$
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