Changes
On April 18, 2024 at 12:22:45 PM UTC,
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Added resource Environmental_Hydrolase_TraceFinderOutput_Analyzed.zip to Data for: Substrate promiscuity of xenobiotic-transforming hydrolases from stream biofilms impacted by treated wastewater
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Added field
datastore_active
to resource Readme.txt in Data for: Substrate promiscuity of xenobiotic-transforming hydrolases from stream biofilms impacted by treated wastewater
f | 1 | { | f | 1 | { |
2 | "author": "[\"Yu, Yaochun\", \"Trottmann, Niklas Ferenc\", | 2 | "author": "[\"Yu, Yaochun\", \"Trottmann, Niklas Ferenc\", | ||
3 | \"Sch\\u00e4rer, Milo R.\", \"Fenner, Kathrin\", \"Robinson, Serina | 3 | \"Sch\\u00e4rer, Milo R.\", \"Fenner, Kathrin\", \"Robinson, Serina | ||
4 | L.\"]", | 4 | L.\"]", | ||
5 | "author_email": null, | 5 | "author_email": null, | ||
6 | "creator_user_id": "064a4293-f097-4005-98d5-65b49b35ccf3", | 6 | "creator_user_id": "064a4293-f097-4005-98d5-65b49b35ccf3", | ||
7 | "extras": [ | 7 | "extras": [ | ||
8 | { | 8 | { | ||
9 | "key": "citation_publication", | 9 | "key": "citation_publication", | ||
10 | "value": "Yu, Y., Trottmann, N. F., Sch\u00e4rer, M. R., Fenner, | 10 | "value": "Yu, Y., Trottmann, N. F., Sch\u00e4rer, M. R., Fenner, | ||
11 | K., & Robinson, S. L. (2024). Substrate promiscuity of | 11 | K., & Robinson, S. L. (2024). Substrate promiscuity of | ||
12 | xenobiotic-transforming hydrolases from stream biofilms impacted by | 12 | xenobiotic-transforming hydrolases from stream biofilms impacted by | ||
13 | treated wastewater. Water Research, 256, 121593. | 13 | treated wastewater. Water Research, 256, 121593. | ||
14 | https://doi.org/10.1016/j.watres.2024.121593\n" | 14 | https://doi.org/10.1016/j.watres.2024.121593\n" | ||
15 | }, | 15 | }, | ||
16 | { | 16 | { | ||
17 | "key": "doi", | 17 | "key": "doi", | ||
18 | "value": "10.25678/000A3V" | 18 | "value": "10.25678/000A3V" | ||
19 | }, | 19 | }, | ||
20 | { | 20 | { | ||
21 | "key": "geographic_name", | 21 | "key": "geographic_name", | ||
22 | "value": "[]" | 22 | "value": "[]" | ||
23 | }, | 23 | }, | ||
24 | { | 24 | { | ||
25 | "key": "has_part", | 25 | "key": "has_part", | ||
26 | "value": "[]" | 26 | "value": "[]" | ||
27 | }, | 27 | }, | ||
28 | { | 28 | { | ||
29 | "key": "is_part_of", | 29 | "key": "is_part_of", | ||
30 | "value": "[]" | 30 | "value": "[]" | ||
31 | }, | 31 | }, | ||
32 | { | 32 | { | ||
33 | "key": "ispublication", | 33 | "key": "ispublication", | ||
34 | "value": "true" | 34 | "value": "true" | ||
35 | }, | 35 | }, | ||
36 | { | 36 | { | ||
37 | "key": "open_data", | 37 | "key": "open_data", | ||
38 | "value": "true" | 38 | "value": "true" | ||
39 | }, | 39 | }, | ||
40 | { | 40 | { | ||
41 | "key": "paper_doi", | 41 | "key": "paper_doi", | ||
42 | "value": "10.1016/j.watres.2024.121593" | 42 | "value": "10.1016/j.watres.2024.121593" | ||
43 | }, | 43 | }, | ||
44 | { | 44 | { | ||
45 | "key": "publicationlink", | 45 | "key": "publicationlink", | ||
46 | "value": "https://doi.org/10.1016/j.watres.2024.121593" | 46 | "value": "https://doi.org/10.1016/j.watres.2024.121593" | ||
47 | }, | 47 | }, | ||
48 | { | 48 | { | ||
49 | "key": "review_level", | 49 | "key": "review_level", | ||
50 | "value": "none" | 50 | "value": "none" | ||
51 | }, | 51 | }, | ||
52 | { | 52 | { | ||
53 | "key": "spatial", | 53 | "key": "spatial", | ||
54 | "value": "{}" | 54 | "value": "{}" | ||
55 | }, | 55 | }, | ||
56 | { | 56 | { | ||
57 | "key": "status", | 57 | "key": "status", | ||
58 | "value": "complete" | 58 | "value": "complete" | ||
59 | }, | 59 | }, | ||
60 | { | 60 | { | ||
61 | "key": "substances", | 61 | "key": "substances", | ||
62 | "value": | 62 | "value": | ||
63 | 19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3)\", | 63 | 19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3)\", | ||
64 | "Bromoxynil(InChI=1S/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H)\", | 64 | "Bromoxynil(InChI=1S/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H)\", | ||
65 | H13ClN2O/c1-7-4-5-8(6-9(7)11)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14))\", | 65 | H13ClN2O/c1-7-4-5-8(6-9(7)11)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14))\", | ||
66 | 13-19(2)3,15-9-5-4-6-10-15)16-11-7-8-12-18-16/h4-12H,13-14H2,1-3H3)\", | 66 | 13-19(2)3,15-9-5-4-6-10-15)16-11-7-8-12-18-16/h4-12H,13-14H2,1-3H3)\", | ||
67 | 1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2/t10-/m1/s1)\", | 67 | 1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2/t10-/m1/s1)\", | ||
68 | -6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3)\", | 68 | -6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3)\", | ||
69 | -38-2/h3-5,28-29,32,36-37H,1,6-25H2,2H3/t28-,29+,32-,33-,34+/m0/s1)\", | 69 | -38-2/h3-5,28-29,32,36-37H,1,6-25H2,2H3/t28-,29+,32-,33-,34+/m0/s1)\", | ||
70 | 13)10-26-16-9-5-8-15(22-16)18(19,20)21/h3-9,11H,10H2,1-2H3/b14-11+)\", | 70 | 13)10-26-16-9-5-8-15(22-16)18(19,20)21/h3-9,11H,10H2,1-2H3/b14-11+)\", | ||
71 | 15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10+/m0/s1)\", | 71 | 15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10+/m0/s1)\", | ||
72 | (2-4-13)22-7-8-27-11-17(22)24/h1-6,14H,7-11H2,(H,21,25)/t14-/m0/s1)\", | 72 | (2-4-13)22-7-8-27-11-17(22)24/h1-6,14H,7-11H2,(H,21,25)/t14-/m0/s1)\", | ||
73 | 5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30)/b10-9+/t16-,17-/m1/s1)\", | 73 | 5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30)/b10-9+/t16-,17-/m1/s1)\", | ||
74 | in(InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9))\", | 74 | in(InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9))\", | ||
75 | -27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/t9-/m1/s1)\", | 75 | -27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/t9-/m1/s1)\", | ||
76 | 5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15))\", | 76 | 5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15))\", | ||
77 | 16)14-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H,13,15)(H,14,16)/t9-/m1/s1)\", | 77 | 16)14-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H,13,15)(H,14,16)/t9-/m1/s1)\", | ||
78 | ,3)13(19)14(18-9-8-17-10-18)20-12-6-4-11(16)5-7-12/h4-10,14H,1-3H3)\", | 78 | ,3)13(19)14(18-9-8-17-10-18)20-12-6-4-11(16)5-7-12/h4-10,14H,1-3H3)\", | ||
79 | NO2/c1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3)\", | 79 | NO2/c1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3)\", | ||
80 | 5)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3/b10-5+)\", | 80 | 5)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3/b10-5+)\", | ||
81 | )19(32)29(20)13-6-7-14(16(22)9-13)17(30)27-3/h4-9H,1-3H3,(H,27,30))\", | 81 | )19(32)29(20)13-6-7-14(16(22)9-13)17(30)27-3/h4-9H,1-3H3,(H,27,30))\", | ||
82 | 18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19))\", | 82 | 18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19))\", | ||
83 | ,23,25H,5,8-9,11-13H2,1-4H3/t14-,15-,16-,18+,19+,20-,21-,23-/m0/s1)\", | 83 | ,23,25H,5,8-9,11-13H2,1-4H3/t14-,15-,16-,18+,19+,20-,21-,23-/m0/s1)\", | ||
84 | 8,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2/t14-,17+,18+,19-/m1/s1)\", | 84 | 8,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2/t14-,17+,18+,19-/m1/s1)\", | ||
85 | -10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,19H,7-10H2,1-2H3)\", | 85 | -10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,19H,7-10H2,1-2H3)\", | ||
86 | /C11H14ClNO/c1-9(2)13(11(14)8-12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3)\", | 86 | /C11H14ClNO/c1-9(2)13(11(14)8-12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3)\", | ||
87 | )13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3)\", | 87 | )13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3)\", | ||
88 | -7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H,17,19)(H2,18,20,21))\", | 88 | -7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H,17,19)(H2,18,20,21))\", | ||
89 | 11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1)\", | 89 | 11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1)\", | ||
90 | -5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3)\", | 90 | -5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3)\", | ||
91 | 8(5-10)6-21/h1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19)/t8-,10+/m1/s1)\", | 91 | 8(5-10)6-21/h1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19)/t8-,10+/m1/s1)\", | ||
92 | 8(17)23(12)21(27)13-3-5-14(22)6-4-13/h3-9H,10-11H2,1-2H3,(H,24,25))\", | 92 | 8(17)23(12)21(27)13-3-5-14(22)6-4-13/h3-9H,10-11H2,1-2H3,(H,24,25))\", | ||
93 | 2,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21))\", | 93 | 2,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21))\", | ||
94 | O4S/c1-14-8(11)10-15(12,13)7-4-2-6(9)3-5-7/h2-5H,9H2,1H3,(H,10,11))\", | 94 | O4S/c1-14-8(11)10-15(12,13)7-4-2-6(9)3-5-7/h2-5H,9H2,1H3,(H,10,11))\", | ||
95 | 8-9-20(31-18)14-4-6-17(25)7-5-14/h2-10,19,21-24,26-29H,11-12H2,1H3)\", | 95 | 8-9-20(31-18)14-4-6-17(25)7-5-14/h2-10,19,21-24,26-29H,11-12H2,1H3)\", | ||
96 | \"Clofibric | 96 | \"Clofibric | ||
97 | 0H11ClO3/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13))\", | 97 | 0H11ClO3/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13))\", | ||
98 | 22)23-12)11-7-6-9(8-10(11)16)17-13(21)19(4)5/h6-8H,1-5H3,(H,17,21))\", | 98 | 22)23-12)11-7-6-9(8-10(11)16)17-13(21)19(4)5/h6-8H,1-5H3,(H,17,21))\", | ||
99 | ,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20))\", | 99 | ,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20))\", | ||
100 | 17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2)\", | 100 | 17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2)\", | ||
101 | 9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3)\", | 101 | 9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3)\", | ||
102 | 2(31(39)40-3)19-26(25)33-30(28)38/h4-14,19,33,38H,15-18,20H2,1-3H3)\", | 102 | 2(31(39)40-3)19-26(25)33-30(28)38/h4-14,19,33,38H,15-18,20H2,1-3H3)\", | ||
103 | 14(11)20-15/h1-4,9-10,12,15,17-19H,5-7H2/t9-,10+,12-,15-,16-/m0/s1)\", | 103 | 14(11)20-15/h1-4,9-10,12,15,17-19H,5-7H2/t9-,10+,12-,15-,16-/m0/s1)\", | ||
104 | 0-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2)\", | 104 | 0-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2)\", | ||
105 | 5-16(6-8-17)28-14-3-2-4-21(28)31/h5-12H,2-4,13-15H2,1H3,(H2,26,32))\", | 105 | 5-16(6-8-17)28-14-3-2-4-21(28)31/h5-12H,2-4,13-15H2,1H3,(H2,26,32))\", | ||
106 | (12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1)\", | 106 | (12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1)\", | ||
107 | 3H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3)\", | 107 | 3H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3)\", | ||
108 | nChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3)\", | 108 | nChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3)\", | ||
109 | -16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3)\", | 109 | -16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3)\", | ||
110 | 6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19))\", | 110 | 6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19))\", | ||
111 | 30,32-37H,9H2,1-2H3/t10-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1)\", | 111 | 30,32-37H,9H2,1-2H3/t10-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1)\", | ||
112 | 10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14))\", | 112 | 10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14))\", | ||
113 | 3(19)17-9-5-6-10(18)12(16)11(9)15/h5-6,18H,2-4,7-8H2,1H3,(H,17,19))\", | 113 | 3(19)17-9-5-6-10(18)12(16)11(9)15/h5-6,18H,2-4,7-8H2,1H3,(H,17,19))\", | ||
114 | -8-10-16(11-9-14)22-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,18,19))\", | 114 | -8-10-16(11-9-14)22-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,18,19))\", | ||
115 | 3O/c10-9(11,12)7-1-3-14-5-6(7)8(16)15-4-2-13/h1,3,5H,4H2,(H,15,16))\", | 115 | 3O/c10-9(11,12)7-1-3-14-5-6(7)8(16)15-4-2-13/h1,3,5H,4H2,(H,15,16))\", | ||
116 | 4)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1)\", | 116 | 4)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1)\", | ||
117 | InChI=1S/C11H13N/c1-3-9-12(2)10-11-7-5-4-6-8-11/h1,4-8H,9-10H2,2H3)\", | 117 | InChI=1S/C11H13N/c1-3-9-12(2)10-11-7-5-4-6-8-11/h1,4-8H,9-10H2,2H3)\", | ||
118 | 13(2)25)20(15)22(24)27/h6-11,17H,5,12H2,1-4H3,(H,23,25)/t17-/m1/s1)\", | 118 | 13(2)25)20(15)22(24)27/h6-11,17H,5,12H2,1-4H3,(H,23,25)/t17-/m1/s1)\", | ||
119 | (18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18))\", | 119 | (18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18))\", | ||
120 | \"Clopidogrel carboxylic | 120 | \"Clopidogrel carboxylic | ||
121 | 7-5-13-10(9-17)6-8-20-13/h1-4,6,8,14H,5,7,9H2,(H,18,19)/t14-/m0/s1)\", | 121 | 7-5-13-10(9-17)6-8-20-13/h1-4,6,8,14H,5,7,9H2,(H,18,19)/t14-/m0/s1)\", | ||
122 | H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3)\", | 122 | H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3)\", | ||
123 | \"Flufenamic | 123 | \"Flufenamic | ||
124 | ,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20))\", | 124 | ,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20))\", | ||
125 | 13(10-11)18-9-5-8-15(3,4)14(16)17/h6-7,10H,5,8-9H2,1-4H3,(H,16,17))\", | 125 | 13(10-11)18-9-5-8-15(3,4)14(16)17/h6-7,10H,5,8-9H2,1-4H3,(H,16,17))\", | ||
126 | lN2O2/c1-13(2)10(14)12-7-4-5-9(15-3)8(11)6-7/h4-6H,1-3H3,(H,12,14))\", | 126 | lN2O2/c1-13(2)10(14)12-7-4-5-9(15-3)8(11)6-7/h4-6H,1-3H3,(H,12,14))\", | ||
127 | \"Neohesperidin | 127 | \"Neohesperidin | ||
128 | -38H,3,5,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1)\", | 128 | -38H,3,5,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1)\", | ||
129 | -28-29-27-22/h5-6,8-13,33H,4,7,14H2,1-3H3,(H,31,32)(H,26,27,28,29))\", | 129 | -28-29-27-22/h5-6,8-13,33H,4,7,14H2,1-3H3,(H,31,32)(H,26,27,28,29))\", | ||
130 | (19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19))\", | 130 | (19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19))\", | ||
131 | 7-8,10-12H2,1-3H3,(H,27,28)/t13-,14-,16+,17+,18+,19-,20-,22-/m0/s1)\", | 131 | 7-8,10-12H2,1-3H3,(H,27,28)/t13-,14-,16+,17+,18+,19-,20-,22-/m0/s1)\", | ||
132 | 6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17-/m0/s1)\", | 132 | 6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17-/m0/s1)\", | ||
133 | -21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1)\", | 133 | -21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1)\", | ||
134 | O/c1-4-8-13(15)14(5-2)12-10-7-6-9-11(12)3/h4,6-10H,5H2,1-3H3/b8-4+)\", | 134 | O/c1-4-8-13(15)14(5-2)12-10-7-6-9-11(12)3/h4,6-10H,5H2,1-3H3/b8-4+)\", | ||
135 | \"Cyclamic | 135 | \"Cyclamic | ||
136 | ChI=1S/C6H13NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h6-7H,1-5H2,(H,8,9,10))\", | 136 | ChI=1S/C6H13NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h6-7H,1-5H2,(H,8,9,10))\", | ||
137 | 0-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/t15-,17+,18+/m1/s1)\", | 137 | 0-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/t15-,17+,18+/m1/s1)\", | ||
138 | 6-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m0/s1)\", | 138 | 6-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m0/s1)\", | ||
139 | (24)21(13)25/h4-6,8-10,12,19,27H,7,11H2,1-3H3,(H,29,30)/t19-/m1/s1)\", | 139 | (24)21(13)25/h4-6,8-10,12,19,27H,7,11H2,1-3H3,(H,29,30)/t19-/m1/s1)\", | ||
140 | 1-3-16-9(2)7-10-5-4-6-11(8-10)12(13,14)15/h4-6,8-9,16H,3,7H2,1-2H3)\", | 140 | 1-3-16-9(2)7-10-5-4-6-11(8-10)12(13,14)15/h4-6,8-9,16H,3,7H2,1-2H3)\", | ||
141 | 8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23))\", | 141 | 8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23))\", | ||
142 | \"Mefenamic | 142 | \"Mefenamic | ||
143 | 9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18))\", | 143 | 9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18))\", | ||
144 | -1-11(2-4-12)13(17)15-5-6-16-7-9-18-10-8-16/h1-4H,5-10H2,(H,15,17))\", | 144 | -1-11(2-4-12)13(17)15-5-6-16-7-9-18-10-8-16/h1-4H,5-10H2,(H,15,17))\", | ||
145 | 6)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23))\", | 145 | 6)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23))\", | ||
146 | -19/h4-12,17,21H,3,13-16H2,1-2H3,(H,25,26)(H,27,28)/t17-,21+/m1/s1)\", | 146 | -19/h4-12,17,21H,3,13-16H2,1-2H3,(H,25,26)(H,27,28)/t17-,21+/m1/s1)\", | ||
147 | c1-12(2)16(14(17)15(3,4)5)11-13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3)\", | 147 | c1-12(2)16(14(17)15(3,4)5)11-13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3)\", | ||
148 | -15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1)\", | 148 | -15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1)\", | ||
149 | ,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1)\", | 149 | ,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1)\", | ||
150 | 5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/b12-6-/t10-,11+/m1/s1)\", | 150 | 5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/b12-6-/t10-,11+/m1/s1)\", | ||
151 | 7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h1-7H2,(H,10,12))\", | 151 | 7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h1-7H2,(H,10,12))\", | ||
152 | 14(11)22/h2-3,6,8,10,15,27H,4-5,7,9H2,1H3,(H,23,28)/t10-,15+/m1/s1)\", | 152 | 14(11)22/h2-3,6,8,10,15,27H,4-5,7,9H2,1H3,(H,23,28)/t10-,15+/m1/s1)\", | ||
153 | 18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m0/s1)\", | 153 | 18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m0/s1)\", | ||
154 | 8-13-27/h3-8,10-13,15-18,28-29,34,37H,9,14,19-23H2,1-2H3,(H,35,36))\", | 154 | 8-13-27/h3-8,10-13,15-18,28-29,34,37H,9,14,19-23H2,1-2H3,(H,35,36))\", | ||
155 | -9)11-3-14(7)4-18-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17))\", | 155 | -9)11-3-14(7)4-18-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17))\", | ||
156 | c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16))\", | 156 | c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16))\", | ||
157 | 1S/C11H17NO/c1-8-5-4-6-9(2)11(8)13-7-10(3)12/h4-6,10H,7,12H2,1-3H3)\", | 157 | 1S/C11H17NO/c1-8-5-4-6-9(2)11(8)13-7-10(3)12/h4-6,10H,7,12H2,1-3H3)\", | ||
158 | /C9H11ClN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13))\", | 158 | /C9H11ClN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13))\", | ||
159 | -3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16))\", | 159 | -3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16))\", | ||
160 | -2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14))\", | 160 | -2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14))\", | ||
161 | 22,7-12)11-16/h12-14,19,22H,1-8,10-11H2/t12?,13?,14-,16?,17?/m0/s1)\", | 161 | 22,7-12)11-16/h12-14,19,22H,1-8,10-11H2/t12?,13?,14-,16?,17?/m0/s1)\", | ||
162 | 24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/t20-,21+/m1/s1)\", | 162 | 24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/t20-,21+/m1/s1)\", | ||
163 | )4-6-10)11(22)7-23-13-20-19-12(24-13)14(16,17)18/h3-6,8H,7H2,1-2H3)\", | 163 | )4-6-10)11(22)7-23-13-20-19-12(24-13)14(16,17)18/h3-6,8H,7H2,1-2H3)\", | ||
164 | 2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3)\", | 164 | 2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3)\", | ||
165 | )8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19))\", | 165 | )8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19))\", | ||
166 | 8-13-15(19)6-7-16(17)18/h6-9,13-14,23H,3-5,10-12H2,1-2H3,(H,20,21))\", | 166 | 8-13-15(19)6-7-16(17)18/h6-9,13-14,23H,3-5,10-12H2,1-2H3,(H,20,21))\", | ||
167 | )22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28))\", | 167 | )22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28))\", | ||
168 | 11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13))\", | 168 | 11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13))\", | ||
169 | 23)24/h12-16,20H,4-11H2,1-3H3,(H,23,24)/t12-,13-,14-,15-,16-/m0/s1)\", | 169 | 23)24/h12-16,20H,4-11H2,1-3H3,(H,23,24)/t12-,13-,14-,15-,16-/m0/s1)\", | ||
170 | 14(17)18-13-9-7-8-12(10-13)11(2)15(3)4/h7-11H,6H2,1-5H3/t11-/m0/s1)\", | 170 | 14(17)18-13-9-7-8-12(10-13)11(2)15(3)4/h7-11H,6H2,1-5H3/t11-/m0/s1)\", | ||
171 | 4/h12,17-19,21H,4-11,13H2,1-3H3/t17-,18-,19+,21+,22-,23-,24+/m0/s1)\", | 171 | 4/h12,17-19,21H,4-11,13H2,1-3H3/t17-,18-,19+,21+,22-,23-,24+/m0/s1)\", | ||
172 | 14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16))\", | 172 | 14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16))\", | ||
173 | 22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25))\", | 173 | 22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25))\", | ||
174 | ,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35)/t22-,23-,24-,25-/m0/s1)\", | 174 | ,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35)/t22-,23-,24-,25-/m0/s1)\", | ||
175 | l(InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10))\", | 175 | l(InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10))\", | ||
176 | 4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14))\", | 176 | 4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14))\", | ||
177 | 2N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3)\", | 177 | 2N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3)\", | ||
178 | ,8-10,12H2,1-3H3,(H,27,33)(H,28,35)(H,26,30,34)/t13-,15-,17+/m0/s1)\", | 178 | ,8-10,12H2,1-3H3,(H,27,33)(H,28,35)(H,26,30,34)/t13-,15-,17+/m0/s1)\", | ||
179 | (2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15))\", | 179 | (2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15))\", | ||
180 | 29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30))\", | 180 | 29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30))\", | ||
181 | (InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11))\", | 181 | (InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11))\", | ||
182 | 11-2-4-15(22)14(8-11)21(24,25)26/h2-10H,1H3,(H,27,31)(H2,29,30,32))\", | 182 | 11-2-4-15(22)14(8-11)21(24,25)26/h2-10H,1H3,(H,27,31)(H2,29,30,32))\", | ||
183 | 6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13))\", | 183 | 6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13))\", | ||
184 | 3-12-9(7)14/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17)/t6-/m1/s1)\", | 184 | 3-12-9(7)14/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17)/t6-/m1/s1)\", | ||
185 | -2-18-13(17)8-5-9(14)11(10(15)6-8)12(16)7-3-4-7/h7-8,16H,2-6H2,1H3)\", | 185 | -2-18-13(17)8-5-9(14)11(10(15)6-8)12(16)7-3-4-7/h7-8,16H,2-6H2,1H3)\", | ||
186 | 16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1)\", | 186 | 16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1)\", | ||
187 | 13)19-20(24)17-3-1-2-4-18(17)21(25)22(19)26/h1-4,9-13,15,24H,5-8H2)\", | 187 | 13)19-20(24)17-3-1-2-4-18(17)21(25)22(19)26/h1-4,9-13,15,24H,5-8H2)\", | ||
188 | 2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13))\", | 188 | 2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13))\", | ||
189 | 10N6/c7-4-10-5(8)12-6(11-4)9-3-1-2-3/h3H,1-2H2,(H5,7,8,9,10,11,12))\", | 189 | 10N6/c7-4-10-5(8)12-6(11-4)9-3-1-2-3/h3H,1-2H2,(H5,7,8,9,10,11,12))\", | ||
190 | )10)5-3-16-6(2-13)15-5/h1,5-6,13H,2-3H2,(H2,10,11,14)/t5-,6+/m0/s1)\", | 190 | )10)5-3-16-6(2-13)15-5/h1,5-6,13H,2-3H2,(H2,10,11,14)/t5-,6+/m0/s1)\", | ||
191 | 2(13)7-17)15-18-10(3)14(22-15)16(19)20/h4-6,9H,8H2,1-3H3,(H,19,20))\", | 191 | 2(13)7-17)15-18-10(3)14(22-15)16(19)20/h4-6,9H,8H2,1-3H3,(H,19,20))\", | ||
192 | /c1-3-10(2)16-12(15)13-8-5-4-6-11(13)7-9-14/h10-11,14H,3-9H2,1-2H3)\", | 192 | /c1-3-10(2)16-12(15)13-8-5-4-6-11(13)7-9-14/h10-11,14H,3-9H2,1-2H3)\", | ||
193 | 2/c1-2-6(8(9)12)10-5-3-4-7(10)11/h6H,2-5H2,1H3,(H2,9,12)/t6-/m0/s1)\", | 193 | 2/c1-2-6(8(9)12)10-5-3-4-7(10)11/h6H,2-5H2,1H3,(H2,9,12)/t6-/m0/s1)\", | ||
194 | 12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3)\", | 194 | 12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3)\", | ||
195 | (InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10))\", | 195 | (InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10))\", | ||
196 | 2-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14))\", | 196 | 2-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14))\", | ||
197 | (15)18-11(9)20/h5,7-8H,3-4,6,14H2,1-2H3,(H3,15,17,18,20)/t8-/m0/s1)\", | 197 | (15)18-11(9)20/h5,7-8H,3-4,6,14H2,1-2H3,(H3,15,17,18,20)/t8-/m0/s1)\", | ||
198 | (2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3)\", | 198 | (2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3)\", | ||
199 | 3-8(12-7-5-6-7)14-10(15-9)17-4/h7H,5-6H2,1-4H3,(H2,12,13,14,15,16))\", | 199 | 3-8(12-7-5-6-7)14-10(15-9)17-4/h7H,5-6H2,1-4H3,(H2,12,13,14,15,16))\", | ||
200 | 18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1)\", | 200 | 18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1)\", | ||
201 | )15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22)/t25-/m1/s1)\", | 201 | )15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22)/t25-/m1/s1)\", | ||
202 | 18-9-12-3-2-4-13(12)10-18/h5-8,12-13H,2-4,9-10H2,1H3,(H2,16,17,19))\", | 202 | 18-9-12-3-2-4-13(12)10-18/h5-8,12-13H,2-4,9-10H2,1H3,(H2,16,17,19))\", | ||
203 | 7H15Cl2N2O2P/c8-2-4-10-14(12)11(6-3-9)5-1-7-13-14/h1-7H2,(H,10,12))\", | 203 | 7H15Cl2N2O2P/c8-2-4-10-14(12)11(6-3-9)5-1-7-13-14/h1-7H2,(H,10,12))\", | ||
204 | -5)6-4-15-7(3-12)14-6/h1-2,6-7,12H,3-4H2,(H2,9,10,13)/t6-,7+/m0/s1)\", | 204 | -5)6-4-15-7(3-12)14-6/h1-2,6-7,12H,3-4H2,(H2,9,10,13)/t6-,7+/m0/s1)\", | ||
205 | ,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29)/t16-,17-,18-/m0/s1)\", | 205 | ,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29)/t16-,17-,18-/m0/s1)\", | ||
206 | 14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19))\", | 206 | 14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19))\", | ||
207 | 12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3)\", | 207 | 12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3)\", | ||
208 | 7-2-1-3-8(12)6(7)4-16-5-9(10(13)17)14-15-16/h1-3,5H,4H2,(H2,13,17))\", | 208 | 7-2-1-3-8(12)6(7)4-16-5-9(10(13)17)14-15-16/h1-3,5H,4H2,(H2,13,17))\", | ||
209 | 2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12))\", | 209 | 2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12))\", | ||
210 | -4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-4,6,8H,5,7,9-10H2)\", | 210 | -4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-4,6,8H,5,7,9-10H2)\", | ||
211 | )8-4-10-25-19(26)24-9-2-1-7-18(24)21-25/h1-3,5-7,9,15H,4,8,10-14H2)\", | 211 | )8-4-10-25-19(26)24-9-2-1-7-18(24)21-25/h1-3,5-7,9,15H,4,8,10-14H2)\", | ||
212 | 11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3)\", | 212 | 11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3)\", | ||
213 | -5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18))\", | 213 | -5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18))\", | ||
214 | 22(21-5-3-4-14-23-21)18-8-12-20(13-9-18)27-16(2)25/h3-14,22H,1-2H3)\", | 214 | 22(21-5-3-4-14-23-21)18-8-12-20(13-9-18)27-16(2)25/h3-14,22H,1-2H3)\", | ||
215 | c13-12(14)17-10-3-1-2-8(11(10)18-12)9-6-16-5-7(9)4-15/h1-3,5-6,16H)\", | 215 | c13-12(14)17-10-3-1-2-8(11(10)18-12)9-6-16-5-7(9)4-15/h1-3,5-6,16H)\", | ||
216 | -13(5)8-10-15/h7-12,14,16H,1-6H3,(H,19,21)(H,20,22)/t14?,16-/m0/s1)\", | 216 | -13(5)8-10-15/h7-12,14,16H,1-6H3,(H,19,21)(H,20,22)/t14?,16-/m0/s1)\", | ||
217 | 13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3)\", | 217 | 13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3)\", | ||
218 | -1-3-5-16/h1-9,14,19,23,26H,10-13H2,(H2,22,25)(H,24,27)/t19-/m0/s1)\", | 218 | -1-3-5-16/h1-9,14,19,23,26H,10-13H2,(H2,22,25)(H,24,27)/t19-/m0/s1)\", | ||
219 | 2)17(19)13(3)20-16-12-8-10-14-9-6-7-11-15(14)16/h6-13H,4-5H2,1-3H3)\", | 219 | 2)17(19)13(3)20-16-12-8-10-14-9-6-7-11-15(14)16/h6-13H,4-5H2,1-3H3)\", | ||
220 | -14/h5-9,15-16,21H,10-13H2,1-4H3,(H,22,25)(H,23,24)/t15-,16-/m0/s1)\", | 220 | -14/h5-9,15-16,21H,10-13H2,1-4H3,(H,22,25)(H,23,24)/t15-,16-/m0/s1)\", | ||
221 | 11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15))\", | 221 | 11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15))\", | ||
222 | 21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+)\", | 222 | 21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+)\", | ||
223 | (8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,23H,(H,19,22)(H,24,25))\", | 223 | (8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,23H,(H,19,22)(H,24,25))\", | ||
224 | -10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)22/h4-11,16H,12-15H2,1-3H3)\", | 224 | -10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)22/h4-11,16H,12-15H2,1-3H3)\", | ||
225 | \"4-Chloro-N,N-Dimethylbenzamide | 225 | \"4-Chloro-N,N-Dimethylbenzamide | ||
226 | MclB)(InChI=1S/C9H10ClNO/c1-11(2)9(12)7-3-5-8(10)6-4-7/h3-6H,1-2H3)\", | 226 | MclB)(InChI=1S/C9H10ClNO/c1-11(2)9(12)7-3-5-8(10)6-4-7/h3-6H,1-2H3)\", | ||
227 | /C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3)\", | 227 | /C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3)\", | ||
228 | Clomethiazole(InChI=1S/C6H8ClNS/c1-5-6(2-3-7)9-4-8-5/h4H,2-3H2,1H3)\", | 228 | Clomethiazole(InChI=1S/C6H8ClNS/c1-5-6(2-3-7)9-4-8-5/h4H,2-3H2,1H3)\", | ||
229 | -12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1)\", | 229 | -12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1)\", | ||
230 | 8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3)\", | 230 | 8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3)\", | ||
231 | 1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3)\", | 231 | 1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3)\", | ||
232 | 8N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15))\", | 232 | 8N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15))\", | ||
233 | "Metformin(InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8))\", | 233 | "Metformin(InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8))\", | ||
234 | (17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3)\", | 234 | (17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3)\", | ||
235 | 24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20))\", | 235 | 24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20))\", | ||
236 | 1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h4-5H2,1-3H3,(H2,9,10,11,12,13))\", | 236 | 1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h4-5H2,1-3H3,(H2,9,10,11,12,13))\", | ||
237 | 7-19-13-10-12-18-11-6-7-14-20(18)19/h5-7,9-14H,16-17H2,1-4H3/b9-5+)\", | 237 | 7-19-13-10-12-18-11-6-7-14-20(18)19/h5-7,9-14H,16-17H2,1-4H3/b9-5+)\", | ||
238 | 2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18))\", | 238 | 2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18))\", | ||
239 | 14(21(23,24)25)16(9-26)28-10-12/h3-4,7-8,10H,2,5-6H2,1H3,(H,27,31))\", | 239 | 14(21(23,24)25)16(9-26)28-10-12/h3-4,7-8,10H,2,5-6H2,1H3,(H,27,31))\", | ||
240 | -17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24))\", | 240 | -17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24))\", | ||
241 | -2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3)\", | 241 | -2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3)\", | ||
242 | O2S/c1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4/h7,9H,5-6H2,1-4H3)\", | 242 | O2S/c1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4/h7,9H,5-6H2,1-4H3)\", | ||
243 | 4-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3)\", | 243 | 4-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3)\", | ||
244 | -14-9-5-6-10-15(14)17(19-22-3)18(20)21-2/h4-11H,12H2,1-3H3/b19-17+)\", | 244 | -14-9-5-6-10-15(14)17(19-22-3)18(20)21-2/h4-11H,12H2,1-3H3/b19-17+)\", | ||
245 | 10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1)\", | 245 | 10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1)\", | ||
246 | 10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/t9-/m0/s1)\", | 246 | 10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/t9-/m0/s1)\", | ||
247 | 20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21))\", | 247 | 20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21))\", | ||
248 | racetam(InChI=1S/C6H10N2O2/c7-5(9)4-8-3-1-2-6(8)10/h1-4H2,(H2,7,9))\", | 248 | racetam(InChI=1S/C6H10N2O2/c7-5(9)4-8-3-1-2-6(8)10/h1-4H2,(H2,7,9))\", | ||
249 | nChI=1S/C12H11NO/c1-10-7-8-12(14)13(9-10)11-5-3-2-4-6-11/h2-9H,1H3)\", | 249 | nChI=1S/C12H11NO/c1-10-7-8-12(14)13(9-10)11-5-3-2-4-6-11/h2-9H,1H3)\", | ||
250 | 11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3)\", | 250 | 11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3)\", | ||
251 | 1-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15))\", | 251 | 1-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15))\", | ||
252 | 9-7-13)16(18)14(2)12-17-10-4-3-5-11-17/h6-9,14H,3-5,10-12H2,1-2H3)\"]" | 252 | 9-7-13)16(18)14(2)12-17-10-4-3-5-11-17/h6-9,14H,3-5,10-12H2,1-2H3)\"]" | ||
253 | }, | 253 | }, | ||
254 | { | 254 | { | ||
255 | "key": "substances_generic", | 255 | "key": "substances_generic", | ||
256 | "value": "[\"Antibiotic\", \"Artificial sweetener\", | 256 | "value": "[\"Antibiotic\", \"Artificial sweetener\", | ||
257 | \"Fungicide\", \"Herbicide\", \"Insecticide\", \"Pharmaceutical\"]" | 257 | \"Fungicide\", \"Herbicide\", \"Insecticide\", \"Pharmaceutical\"]" | ||
258 | }, | 258 | }, | ||
259 | { | 259 | { | ||
260 | "key": "systems", | 260 | "key": "systems", | ||
261 | "value": "[\"Lab\"]" | 261 | "value": "[\"Lab\"]" | ||
262 | }, | 262 | }, | ||
263 | { | 263 | { | ||
264 | "key": "tags_string", | 264 | "key": "tags_string", | ||
265 | "value": "organic contaminants,biotransformations,aquatic | 265 | "value": "organic contaminants,biotransformations,aquatic | ||
266 | biofilms,hydrolases,metagenomic sequencing,treated wastewater" | 266 | biofilms,hydrolases,metagenomic sequencing,treated wastewater" | ||
267 | }, | 267 | }, | ||
268 | { | 268 | { | ||
269 | "key": "taxa", | 269 | "key": "taxa", | ||
270 | "value": "[\"Escherichia coli T7\"]" | 270 | "value": "[\"Escherichia coli T7\"]" | ||
271 | }, | 271 | }, | ||
272 | { | 272 | { | ||
273 | "key": "taxa_generic", | 273 | "key": "taxa_generic", | ||
274 | "value": "[\"bacteria\"]" | 274 | "value": "[\"bacteria\"]" | ||
275 | }, | 275 | }, | ||
276 | { | 276 | { | ||
277 | "key": "timerange", | 277 | "key": "timerange", | ||
278 | "value": "[\"[2022-05-26 TO 2022-05-30]\", \"[2022-12-04 TO | 278 | "value": "[\"[2022-05-26 TO 2022-05-30]\", \"[2022-12-04 TO | ||
279 | 2022-12-09]\", \"[2023-01-10 TO 2023-01-13]\"]" | 279 | 2022-12-09]\", \"[2023-01-10 TO 2023-01-13]\"]" | ||
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289 | "license_id": null, | 289 | "license_id": null, | ||
290 | "license_title": null, | 290 | "license_title": null, | ||
291 | "maintainer": "Yu, Yaochun", | 291 | "maintainer": "Yu, Yaochun", | ||
292 | "maintainer_email": "Robinson, Serina <serina.robinson@eawag.ch>", | 292 | "maintainer_email": "Robinson, Serina <serina.robinson@eawag.ch>", | ||
293 | "metadata_created": "2024-04-18T12:22:38.509471", | 293 | "metadata_created": "2024-04-18T12:22:38.509471", | ||
294 | "metadata_modified": "2024-04-18T12:22:38.509477", | 294 | "metadata_modified": "2024-04-18T12:22:38.509477", | ||
295 | "name": "deet-hydrolase", | 295 | "name": "deet-hydrolase", | ||
296 | "notes": "Organic contaminants enter aquatic ecosystems from various | 296 | "notes": "Organic contaminants enter aquatic ecosystems from various | ||
297 | sources, including wastewater treatment plant effluent. Freshwater | 297 | sources, including wastewater treatment plant effluent. Freshwater | ||
298 | biofilms play a major role in the removal of organic contaminants from | 298 | biofilms play a major role in the removal of organic contaminants from | ||
299 | receiving water bodies, but knowledge of the molecular mechanisms | 299 | receiving water bodies, but knowledge of the molecular mechanisms | ||
300 | driving contaminant biotransformations in complex stream biofilm | 300 | driving contaminant biotransformations in complex stream biofilm | ||
301 | (periphyton) communities remains limited. Previously, we demonstrated | 301 | (periphyton) communities remains limited. Previously, we demonstrated | ||
302 | that biofilms in experimental flume systems grown at higher ratios of | 302 | that biofilms in experimental flume systems grown at higher ratios of | ||
303 | treated wastewater (WW) to stream water displayed an increased | 303 | treated wastewater (WW) to stream water displayed an increased | ||
304 | biotransformation potential for a number of organic contaminants. We | 304 | biotransformation potential for a number of organic contaminants. We | ||
305 | identified a positive correlation between WW percentage and biofilm | 305 | identified a positive correlation between WW percentage and biofilm | ||
306 | biotransformation rates for the widely-used insect repellent, | 306 | biotransformation rates for the widely-used insect repellent, | ||
307 | N,N-diethyl-meta-toluamide (DEET) and a number of other | 307 | N,N-diethyl-meta-toluamide (DEET) and a number of other | ||
308 | wastewater-borne contaminants with hydrolyzable moieties. Here, we | 308 | wastewater-borne contaminants with hydrolyzable moieties. Here, we | ||
309 | conducted deep shotgun sequencing of flume biofilms and identified a | 309 | conducted deep shotgun sequencing of flume biofilms and identified a | ||
310 | positive correlation between WW percentage and metagenomic read | 310 | positive correlation between WW percentage and metagenomic read | ||
311 | abundances of DEET hydrolase (DH) homologs. To test the causality of | 311 | abundances of DEET hydrolase (DH) homologs. To test the causality of | ||
312 | this association, we constructed a targeted metagenomic library of DH | 312 | this association, we constructed a targeted metagenomic library of DH | ||
313 | homologs from flume biofilms. We screened our complete metagenomic | 313 | homologs from flume biofilms. We screened our complete metagenomic | ||
314 | library for activity with four different substrates, including DEET, | 314 | library for activity with four different substrates, including DEET, | ||
315 | and a subset thereof with 183 WW-related organic compounds. The | 315 | and a subset thereof with 183 WW-related organic compounds. The | ||
316 | majority of active hydrolases in the metagenomic library preferred | 316 | majority of active hydrolases in the metagenomic library preferred | ||
317 | aliphatic and aromatic ester substrates while, remarkably, only a | 317 | aliphatic and aromatic ester substrates while, remarkably, only a | ||
318 | single reference enzyme was capable of DEET hydrolysis. Of the 626 | 318 | single reference enzyme was capable of DEET hydrolysis. Of the 626 | ||
319 | total enzyme-substrate combinations tested, approximately 5% were | 319 | total enzyme-substrate combinations tested, approximately 5% were | ||
320 | active enzyme-substrate pairs. Metagenomic DH family homologs revealed | 320 | active enzyme-substrate pairs. Metagenomic DH family homologs revealed | ||
321 | a broad substrate promiscuity spanning 22 different compounds when | 321 | a broad substrate promiscuity spanning 22 different compounds when | ||
322 | summed across all enzymes tested. We biochemically characterized the | 322 | summed across all enzymes tested. We biochemically characterized the | ||
323 | most promiscuous and active enzymes identified based on metagenomic | 323 | most promiscuous and active enzymes identified based on metagenomic | ||
324 | analysis from uncultivated Rhodospirillaceae and Planctomycetaceae. In | 324 | analysis from uncultivated Rhodospirillaceae and Planctomycetaceae. In | ||
325 | addition to characterizing new DH family enzymes, we exemplified a | 325 | addition to characterizing new DH family enzymes, we exemplified a | ||
326 | framework for linking metagenome-guided hypothesis generation with | 326 | framework for linking metagenome-guided hypothesis generation with | ||
327 | experimental validation. Overall, this study expands the scope of | 327 | experimental validation. Overall, this study expands the scope of | ||
328 | known enzymatic contaminant biotransformations for metagenomic | 328 | known enzymatic contaminant biotransformations for metagenomic | ||
329 | hydrolases from WW-receiving stream biofilm communities.", | 329 | hydrolases from WW-receiving stream biofilm communities.", | ||
n | 330 | "num_resources": 4, | n | 330 | "num_resources": 5, |
331 | "num_tags": 6, | 331 | "num_tags": 6, | ||
332 | "organization": { | 332 | "organization": { | ||
333 | "approval_status": "approved", | 333 | "approval_status": "approved", | ||
334 | "created": "2019-09-18T14:11:45.839519", | 334 | "created": "2019-09-18T14:11:45.839519", | ||
335 | "description": "The research group Environmental Fate Modeling | 335 | "description": "The research group Environmental Fate Modeling | ||
336 | investigates microbial biotransformation in natural and engineered | 336 | investigates microbial biotransformation in natural and engineered | ||
337 | systems relevant for water quality. Our aim is to develop predictive | 337 | systems relevant for water quality. Our aim is to develop predictive | ||
338 | models for use in contemporary chemical risk assessment. We combine | 338 | models for use in contemporary chemical risk assessment. We combine | ||
339 | experimental work and data mining to develop novel tools for the | 339 | experimental work and data mining to develop novel tools for the | ||
340 | prediction of stable transformation products and chemical | 340 | prediction of stable transformation products and chemical | ||
341 | persistence.\r\n\r\nIn our experimental work, we investigate the | 341 | persistence.\r\n\r\nIn our experimental work, we investigate the | ||
342 | biotransformation of structurally diverse micropollutants in natural | 342 | biotransformation of structurally diverse micropollutants in natural | ||
343 | communities. We determine rates and products of biotransformation | 343 | communities. We determine rates and products of biotransformation | ||
344 | using modern analytical methods and simultaneously characterize the | 344 | using modern analytical methods and simultaneously characterize the | ||
345 | microbial communities in terms of their active functions using | 345 | microbial communities in terms of their active functions using | ||
346 | molecular biology tools. In our data-driven work, we collect and | 346 | molecular biology tools. In our data-driven work, we collect and | ||
347 | curate existing biotransformation data (www.eawag-bbd.ch). We then | 347 | curate existing biotransformation data (www.eawag-bbd.ch). We then | ||
348 | apply methods from Bayesian statistics and cheminformatics to the data | 348 | apply methods from Bayesian statistics and cheminformatics to the data | ||
349 | to develop improved algorithms for predicting transformation products | 349 | to develop improved algorithms for predicting transformation products | ||
350 | and biotransformation half-lives in different environmental | 350 | and biotransformation half-lives in different environmental | ||
351 | settings.", | 351 | settings.", | ||
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512 | "display_name": "treated wastewater", | 540 | "display_name": "treated wastewater", | ||
513 | "id": "0dc0f3e5-d001-4d15-a9c4-67fb98f8e7ac", | 541 | "id": "0dc0f3e5-d001-4d15-a9c4-67fb98f8e7ac", | ||
514 | "name": "treated wastewater", | 542 | "name": "treated wastewater", | ||
515 | "state": "active", | 543 | "state": "active", | ||
516 | "vocabulary_id": null | 544 | "vocabulary_id": null | ||
517 | } | 545 | } | ||
518 | ], | 546 | ], | ||
519 | "title": "Data for: Substrate promiscuity of xenobiotic-transforming | 547 | "title": "Data for: Substrate promiscuity of xenobiotic-transforming | ||
520 | hydrolases from stream biofilms impacted by treated wastewater", | 548 | hydrolases from stream biofilms impacted by treated wastewater", | ||
521 | "type": "dataset", | 549 | "type": "dataset", | ||
522 | "url": "https://doi.org/10.25678/000A3V/", | 550 | "url": "https://doi.org/10.25678/000A3V/", | ||
523 | "version": null | 551 | "version": null | ||
524 | } | 552 | } |