Datasets:
hheiden
/
CLEF_OCSR_benchmark

Dataset card Data Studio Files
xet
 Community
1
id
stringlengths
40
40
image
imagewidth (px)
118
1.22k
mol
stringlengths
448
5.14k
smiles
stringlengths
4
93
⌀
selfies
stringlengths
25
480
⌀
inchi
stringlengths
0
252
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US20030130506A1_p0003_x0392_y2374_c00002
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null
null
null
US20070155803A1_p0021_x0379_y0950_c00038
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CC[C@H](N)C(=O)NNC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1cccc(F)c1)C(N)=O
[C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][N][C@@H1][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][C@@H1][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Branch1][C][N][=O]
InChI=1S/C27H31FN6O4/c1-2-21(29)25(36)33-34-27(38)32-23(15-17-10-11-18-7-3-4-8-19(18)12-17)26(37)31-22(24(30)35)14-16-6-5-9-20(28)13-16/h3-13,21-23H,2,14-15,29H2,1H3,(H2,30,35)(H,31,37)(H,33,36)(H2,32,34,38)/t21-,22-,23-/m0/s1
US20070049758A1_p0027_x0469_y1136_c00055
0042.cdx ChemDraw01140703132D 27 28 0 0 0 0 0 0 0 0999 V2000 -2.8579 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.2062 0.0000 C 0 ...
C#Cc1cc(Oc2cnc(NCCCO)nc2N)c(C(C)C)cc1OC
[C][#C][C][=C][C][Branch2][Ring1][C][O][C][=C][N][=C][Branch1][=Branch1][N][C][C][C][O][N][=C][Ring1][O][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring2][Ring1][=Branch1][O][C]
InChI=1S/C19H24N4O3/c1-5-13-9-16(14(12(2)3)10-15(13)25-4)26-17-11-22-19(23-18(17)20)21-7-6-8-24/h1,9-12,24H,6-8H2,2-4H3,(H3,20,21,22,23)
US20050267177A1_p0034_x0350_y0702_c00126
1100.cdx ChemDraw11010514332D 36 39 0 0 0 0 0 0 0 0999 V2000 -0.4715 2.7416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4715 1.9166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2430 1.5041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9575 1.9166 0.0000 C 0 ...
COc1ccc(-c2nc(CO[C@H]3CCC[C@@H](OCc4cccc(C)c4C(=O)O)C3)c(C)o2)cc1OC
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InChI=1S/C28H33NO7/c1-17-7-5-8-20(26(17)28(30)31)15-34-21-9-6-10-22(14-21)35-16-23-18(2)36-27(29-23)19-11-12-24(32-3)25(13-19)33-4/h5,7-8,11-13,21-22H,6,9-10,14-16H2,1-4H3,(H,30,31)/t21-,22+/m1/s1
US20040229890A1_p0016_x1503_y1605_c00073
0372.cdx ChemDraw10200413292D 23 26 0 0 0 0 0 0 0 0999 V2000 -0.6348 -0.4913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 0.3337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3492 0.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0637 0.3337 0.0000 N 0 ...
CCn1ccc2c3c(NC)nc(N)nc3cc(-c3cccs3)c21
[C][C][N][C][=C][C][=C][C][Branch1][Ring1][N][C][=N][C][Branch1][C][N][=N][C][Ring1][=Branch2][=C][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=C][Ring2][Ring1][C][Ring2][Ring1][Branch1]
InChI=1S/C17H17N5S/c1-3-22-7-6-10-14-12(20-17(18)21-16(14)19-2)9-11(15(10)22)13-5-4-8-23-13/h4-9H,3H2,1-2H3,(H3,18,19,20,21)
US20070105909A1_p0020_x0502_y0806_c00032
0342.cdx ChemDraw03260715332D 20 23 0 0 0 0 0 0 0 0999 V2000 -1.1281 -0.6915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3312 -0.4779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1177 0.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7011 0.9023 0.0000 C 0 ...
N#Cc1ccc(Oc2c(C3CC3)n[nH]c2C2CC2)cc1
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InChI=1S/C16H15N3O/c17-9-10-1-7-13(8-2-10)20-16-14(11-3-4-11)18-19-15(16)12-5-6-12/h1-2,7-8,11-12H,3-6H2,(H,18,19)
US20050288357A1_p0047_x1475_y0848_c00085
0900.cdx ChemDraw11280510302D 29 31 0 0 0 0 0 0 0 0999 V2000 -2.9515 -0.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1265 -0.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8715 0.2265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5390 0.7114 0.0000 C 0 ...
Cc1cccc(C[C@H](O)CC[C@H]2CCC(=O)N2CCc2ccc(C(=O)O)cc2)c1
[C][C][=C][C][=C][C][Branch2][Ring2][Ring1][C][C@H1][Branch1][C][O][C][C][C@H1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][=C][Ring2][Ring1][N]
InChI=1S/C24H29NO4/c1-17-3-2-4-19(15-17)16-22(26)11-9-21-10-12-23(27)25(21)14-13-18-5-7-20(8-6-18)24(28)29/h2-8,15,21-22,26H,9-14,16H2,1H3,(H,28,29)/t21-,22+/m0/s1
US20070105909A1_p0024_x0521_y1171_c00057
0382.cdx ChemDraw03260715352D 16 17 0 0 0 0 0 0 0 0999 V2000 -1.4232 -0.1335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8399 -0.7169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0430 -0.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1705 0.2936 0.0000 C 0 ...
[3*]c1[nH]nc([4*])c1Oc1ccc(C#N)cc1
null
US20040229890A1_p0013_x0327_y2015_c00056
0300.cdx ChemDraw10130408242D 44 48 0 0 0 0 0 0 0 0999 V2000 -4.4048 -0.3196 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4048 -1.1151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7160 -1.5128 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0271 -1.1151 0.0000 C 0 ...
CN(C)c1nc(N)nc2cc(-c3ccccc3C(F)(F)F)c3c(ccn3CCOCc3ccc(C(F)(F)P(=O)(O)O)cc3)c12
[C][N][Branch1][C][C][C][=N][C][Branch1][C][N][=N][C][=C][C][Branch1][P][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][=C][C][Branch2][Ring2][Ring1][C][=C][N][Ring1][Branch1][C][C][O][C][C][=C][C][=C][Branch1][S][C][Branch1][C][F][Branch1][C][F][P][=Branch1][C][=O][Branch1][C][O][O][C][=C][R...
InChI=1S/C29H27F5N5O4P/c1-38(2)26-24-20-11-12-39(13-14-43-16-17-7-9-18(10-8-17)29(33,34)44(40,41)42)25(20)21(15-23(24)36-27(35)37-26)19-5-3-4-6-22(19)28(30,31)32/h3-12,15H,13-14,16H2,1-2H3,(H2,35,36,37)(H2,40,41,42)
US20060154945A1_p0012_x0402_y0712_c00032
0260.cdx ChemDraw05240615042D 19 22 0 0 0 0 0 0 0 0999 V2000 -3.0653 -0.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7578 1.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6336 -0.0033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7578 0.3830 0.0000 C 0 ...
O=C1O[C@]2(CN3CCC2CC3)CN1c1ccc(Br)o1
[O][=C][O][C@][Branch1][N][C][N][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch1][C][N][Ring1][N][C][=C][C][=C][Branch1][C][Br][O][Ring1][=Branch1]
InChI=1S/C13H15BrN2O3/c14-10-1-2-11(18-10)16-8-13(19-12(16)17)7-15-5-3-9(13)4-6-15/h1-2,9H,3-8H2/t13-/m1/s1
US20040266789A1_p0041_x1300_y0897_c00068
1240.cdx ChemDraw11280401342D 40 44 0 0 0 0 0 0 0 0999 V2000 -2.4773 0.6881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4773 1.3761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0731 1.7201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6690 1.3761 0.0000 C 0 ...
CC(C)(C)OC(=O)N[C@@H](CSCc1ccc(-c2ccc(-c3cccc4c3sc3ccccc34)cc2)cc1)C(=O)O
[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring2][#C][C][S][C][C][=C][C][=C][Branch2][Ring1][S][C][=C][C][=C][Branch2][Ring1][Ring2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=Branc...
InChI=1S/C33H31NO4S2/c1-33(2,3)38-32(37)34-28(31(35)36)20-39-19-21-11-13-22(14-12-21)23-15-17-24(18-16-23)25-8-6-9-27-26-7-4-5-10-29(26)40-30(25)27/h4-18,28H,19-20H2,1-3H3,(H,34,37)(H,35,36)/t28-/m0/s1
US20070117785A1_p0056_x0335_y1768_c00101
1291.cdx ChemDraw04030711192D 40 45 0 0 0 0 0 0 0 0999 V2000 -3.2806 -0.8527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2806 -0.1177 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9797 0.1095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4118 -0.4852 0.0000 N 0 ...
Cn1c(=O)n(C2CCN(CCCn3nc(-c4ccc(Cl)c(Cl)c4)c4c3CCN(C(N)=O)C4)CC2)c2ccccc21
[C][N][C][=Branch1][C][=O][N][Branch2][Branch1][Ring2][C][C][C][N][Branch2][Ring2][Branch2][C][C][C][N][N][=C][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=C][Ring1][=N][C][C][N][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][=Branch2][C][C][Ring2][Ring1][=N][C][=C][C][=C][C...
InChI=1S/C29H33Cl2N7O2/c1-34-25-5-2-3-6-26(25)38(29(34)40)20-9-14-35(15-10-20)12-4-13-37-24-11-16-36(28(32)39)18-21(24)27(33-37)19-7-8-22(30)23(31)17-19/h2-3,5-8,17,20H,4,9-16,18H2,1H3,(H2,32,39)
US20040266789A1_p0034_x1301_y1397_c00058
1020.cdx ChemDraw11280401192D 45 50 0 0 0 0 0 0 0 0999 V2000 -3.9356 1.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9356 2.1853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6293 2.5858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3231 2.1853 0.0000 C 0 ...
O=C(Cc1ccccc1)N[C@@H](CSCc1ccc(-c2ccc(-c3c(Cc4ccccc4)oc4ccccc34)cc2)cc1)C(=O)O
[O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@@H1][Branch2][Branch1][Ring2][C][S][C][C][=C][C][=C][Branch2][Ring2][Branch1][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1][C][=C][Ring...
InChI=1S/C39H33NO4S/c41-37(24-28-11-5-2-6-12-28)40-34(39(42)43)26-45-25-29-15-17-30(18-16-29)31-19-21-32(22-20-31)38-33-13-7-8-14-35(33)44-36(38)23-27-9-3-1-4-10-27/h1-22,34H,23-26H2,(H,40,41)(H,42,43)/t34-/m0/s1
US20070105909A1_p0025_x0500_y2761_c00061
0400.cdx ChemDraw03210712062D 21 22 0 0 0 0 0 0 0 0999 V2000 -3.2397 -0.4290 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4428 -0.2155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6459 -0.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0626 -0.5853 0.0000 C 0 ...
Cc1cc(O/C(=C/N(C)C)C(=O)C2CC2)cc(C)c1C#N
[C][C][=C][C][Branch2][Ring1][Ring2][O][/C][=Branch1][#Branch1][=C][/N][Branch1][C][C][C][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][=C][C][Branch1][C][C][=C][Ring2][Ring1][C][C][#N]
InChI=1S/C17H20N2O2/c1-11-7-14(8-12(2)15(11)9-18)21-16(10-19(3)4)17(20)13-5-6-13/h7-8,10,13H,5-6H2,1-4H3/b16-10+
US20070270434A1_p0020_x0402_y2697_c00050
00053001.cdx ChemDraw06290714332D 21 22 0 0 0 0 0 0 0 0999 V2000 -2.9131 1.4437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9131 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1987 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4842 0.6187 0.0000 N ...
C[C@@H]1CN(CCc2ccc(OC(F)(F)F)cc2)C[C@H](C)N1
[C][C@@H1][C][N][Branch2][Ring1][=Branch1][C][C][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][C][C@H1][Branch1][C][C][N][Ring2][Ring1][Ring2]
InChI=1S/C15H21F3N2O/c1-11-9-20(10-12(2)19-11)8-7-13-3-5-14(6-4-13)21-15(16,17)18/h3-6,11-12,19H,7-10H2,1-2H3/t11-,12+
US20060122222A1_p0033_x0417_y0814_c00092
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COC(=O)CCC(=O)c1cn(Cc2ccc(-c3cccc4c3oc3ccccc34)cc2)c2ccc(Cl)cc12
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InChI=1S/C32H24ClNO4/c1-37-31(36)16-15-29(35)27-19-34(28-14-13-22(33)17-26(27)28)18-20-9-11-21(12-10-20)23-6-4-7-25-24-5-2-3-8-30(24)38-32(23)25/h2-14,17,19H,15-16,18H2,1H3
US20070265270A1_p0028_x1520_y0683_c00112
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COc1cc2nncc(-n3ncc4c(-c5ccncc5)cccc43)c2cc1OC
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InChI=1S/C22H17N5O2/c1-28-21-10-16-18(11-22(21)29-2)26-24-13-20(16)27-19-5-3-4-15(17(19)12-25-27)14-6-8-23-9-7-14/h3-13H,1-2H3
US20070270434A1_p0016_x1376_y0994_c00032
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C[C@@H]1CN(Cc2cccc(OC(F)(F)F)c2)C[C@H](C)N1S(=O)(=O)c1cccc2c1CC(C(=O)O)C2
[C][C@@H1][C][N][Branch2][Ring1][Branch1][C][C][=C][C][=C][C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][C][C@H1][Branch1][C][C][N][Ring2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][Branc...
InChI=1S/C24H27F3N2O5S/c1-15-12-28(14-17-5-3-7-20(9-17)34-24(25,26)27)13-16(2)29(15)35(32,33)22-8-4-6-18-10-19(23(30)31)11-21(18)22/h3-9,15-16,19H,10-14H2,1-2H3,(H,30,31)/t15-,16+,19?
US20050004369A1_p0035_x0443_y1132_c00072
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