[Zinc-fans] non-unique ZINC ids in Zinc7
Jens Auer
auer at bit.uni-bonn.de
Fri Feb 15 03:12:00 PST 2008
Hi,
we have just found several molecules in the Zinc7 database which are
different in structure but have the same ZINC id. The complete list includes
~23000 ids, where most of the time two or three entries correspond the same
SMILES string (it also include the ZINC01278699 from the errata which matches
more than a hundred SMILES strings). I can send you the list of these ids if you're interested, but
it is too large to be posted here on the mailing list. I've attached a samle sd-file with
two compounds with the same id but different structure for illustration.
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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