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
⌀
US20070265270A1_p0029_x1487_y0634_c00116
0612.cdx ChemDraw10080709592D 27 30 0 0 0 0 0 0 0 0999 V2000 -1.7862 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -2.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -2.6812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -2.2687 0.0000 C 0 ...
COc1cc2nncc(N3CCOC(c4ccccc4Cl)C3)c2cc1OC
[C][O][C][=C][C][=N][N][=C][C][Branch2][Ring1][Ring2][N][C][C][O][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Ring1][=N][=C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][#Branch1][O][C]
InChI=1S/C20H20ClN3O3/c1-25-18-9-14-16(10-19(18)26-2)23-22-11-17(14)24-7-8-27-20(12-24)13-5-3-4-6-15(13)21/h3-6,9-11,20H,7-8,12H2,1-2H3
US20050004369A1_p0022_x0334_y1993_c00036
0661.cdx ChemDraw12020422572D 42 46 0 0 0 0 0 0 0 0999 V2000 -3.3545 0.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0575 0.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2748 -0.0598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7060 -0.4730 0.0000 O 0 ...
CCCCc1oc2ccccc2c1Cc1ccc(-c2ccc(OCCCc3ccccc3)c(NC(=O)C(=O)O)c2)cc1
[C][C][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][C][=C][C][=C][Branch2][Ring2][Ring2][C][=C][C][=C][Branch1][=N][O][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][O][N][C][=Branch1][C][=O][C][=Branch1][C][=O][O][=C][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][N]
InChI=1S/C36H35NO5/c1-2-3-14-33-30(29-13-7-8-15-32(29)42-33)23-26-16-18-27(19-17-26)28-20-21-34(31(24-28)37-35(38)36(39)40)41-22-9-12-25-10-5-4-6-11-25/h4-8,10-11,13,15-21,24H,2-3,9,12,14,22-23H2,1H3,(H,37,38)(H,39,40)
US20040266789A1_p0042_x1302_y2534_c00070
1280.cdx ChemDraw11280401372D 35 37 0 0 0 0 0 0 0 0999 V2000 -4.3259 -1.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6609 -1.5584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4827 -0.8934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9696 -0.4066 0.0000 C 0 ...
CC(C)(C)OC(=O)N[C@H](CSCc1ccc(NC(=O)Cn2ccc3cc(F)ccc32)cc1)C(=O)O
[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C@H1][Branch2][Ring2][=Branch1][C][S][C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2][C][=Branch1][C][=O][O]
InChI=1S/C25H28FN3O5S/c1-25(2,3)34-24(33)28-20(23(31)32)15-35-14-16-4-7-19(8-5-16)27-22(30)13-29-11-10-17-12-18(26)6-9-21(17)29/h4-12,20H,13-15H2,1-3H3,(H,27,30)(H,28,33)(H,31,32)/t20-/m1/s1
US20050009817A1_p0028_x0584_y1932_c00084
0026.cdx ChemDraw12150416132D 38 43 0 0 0 0 0 0 0 0999 V2000 -1.4788 -0.6197 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4788 0.2053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7644 -1.0322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0499 -0.6197 0.0000 N 0 ...
O=C(O)CCC(=O)c1cn(-c2nc(N3CCCC3)nc(N3CCCc4ccccc43)n2)c2ccc(Br)cc12
[O][=C][Branch1][C][O][C][C][C][=Branch1][C][=O][C][=C][N][Branch2][Ring2][Ring1][C][=N][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=N][C][Branch1][#C][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=N][Ring2][Ring1][Branch1][C][=C][C][=C][Branch1][C][Br][C][=C][Ring2][Ring1][#C][Ring1][#Br...
InChI=1S/C28H27BrN6O3/c29-19-9-10-23-20(16-19)21(24(36)11-12-25(37)38)17-35(23)28-31-26(33-13-3-4-14-33)30-27(32-28)34-15-5-7-18-6-1-2-8-22(18)34/h1-2,6,8-10,16-17H,3-5,7,11-15H2,(H,37,38)
US20050182067A1_p0026_x1619_y0585_c00009
0510.cdx ChemDraw07120515292D 9 9 0 0 0 0 0 0 0 0999 V2000 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0000 0.0000 N 0 ...
[1*]c1cc([3*])nc(Cl)c1
null
US20070155803A1_p0018_x0379_y1022_c00026
0391.cdx ChemDraw05280709042D 37 39 0 0 0 0 0 0 0 0999 V2000 -2.5006 -0.0180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.3945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.3945 0.0000 N 0 ...
CC[C@H](N)C(=O)NNC(=O)N[C@@H](Cc1c[nH]c2ccccc12)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][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][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/C25H30FN7O4/c1-2-18(27)23(35)32-33-25(37)31-21(12-15-13-29-19-9-4-3-8-17(15)19)24(36)30-20(22(28)34)11-14-6-5-7-16(26)10-14/h3-10,13,18,20-21,29H,2,11-12,27H2,1H3,(H2,28,34)(H,30,36)(H,32,35)(H2,31,33,37)/t18-,20-,21-/m0/s1
US20070179154A1_p0056_x0330_y2422_c00118
0001.cdx ChemDraw06190711142D 50 55 0 0 0 0 0 0 0 0999 V2000 -4.2198 1.4357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2198 2.1318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8227 2.4798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4255 2.1318 0.0000 C 0 ...
*c1ccc(NC(=O)Cc2c(-c3cccc(C(=O)OC)c3)c3cc(CN4CCN(c5ccccc5)CC4)c(Cl)cc3oc2=O)c(C(F)(F)F)c1
null
US20060122222A1_p0026_x1536_y1400_c00076
0740.cdx ChemDraw04250619492D 18 19 0 0 0 0 0 0 0 0999 V2000 -0.4125 1.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 1.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 -0.3572 0.0000 C 0 ...
null
null
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US20050009817A1_p0019_x0604_y0752_c00063
0005.cdx ChemDraw12150415512D 29 32 0 0 0 0 0 0 0 0999 V2000 -2.1434 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 1.6500 0.0000 C 0 ...
FC(F)(F)Sc1ccc(Nc2nc(-c3ccccc3)c3cc(Br)ccc3n2)cc1
[F][C][Branch1][C][F][Branch1][C][F][S][C][=C][C][=C][Branch2][Ring1][=N][N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Branch1][C][Br][C][=C][C][Ring1][#Branch1][=N][Ring1][P][C][=C][Ring2][Ring1][Branch2]
InChI=1S/C21H13BrF3N3S/c22-14-6-11-18-17(12-14)19(13-4-2-1-3-5-13)28-20(27-18)26-15-7-9-16(10-8-15)29-21(23,24)25/h1-12H,(H,26,27,28)
US20040266789A1_p0020_x0378_y2058_c00037
0551.cdx ChemDraw11280400272D 27 30 0 0 0 0 0 0 0 0999 V2000 -3.4698 -0.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4698 0.7930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1842 1.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8987 0.7930 0.0000 C 0 ...
CS(=O)(=O)OCc1ccc(-c2ccc(-n3ccc4ccccc43)cc2)cc1
[C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=C][C][=C][Branch1][=C][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][Ring1][#C][C][=C][Ring2][Ring1][Branch1]
InChI=1S/C22H19NO3S/c1-27(24,25)26-16-17-6-8-18(9-7-17)19-10-12-21(13-11-19)23-15-14-20-4-2-3-5-22(20)23/h2-15H,16H2,1H3
US20040229890A1_p0003_x0662_y1706_c00007
0040.cdx ChemDraw10170407482D 4 3 0 0 0 0 0 0 0 0999 V2000 -1.0184 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1934 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1934 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0184 0.4125 0.0000 C 0 ...
CC(C)=O
[C][C][Branch1][C][C][=O]
InChI=1S/C3H6O/c1-3(2)4/h1-2H3
US20080113922A1_p0021_x1375_y1119_c00062
00067001.cdx ChemDraw03250810512D 28 30 0 0 0 0 0 0 0 0999 V2000 -2.8579 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.6187 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 0.6187 0.0000 C ...
CCOc1ccc(Cc2cc([C@@H]3S[C@@H](OC)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
[C][C][O][C][=C][C][=C][Branch2][Ring1][P][C][C][=C][C][Branch2][Ring1][Ring2][C@@H1][S][C@@H1][Branch1][Ring1][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][=C][C][=C][Ring1][P][Cl][C][=C][Ring2][Ring1][=Branch2]
InChI=1S/C21H25ClO5S/c1-3-27-15-7-4-12(5-8-15)10-14-11-13(6-9-16(14)22)20-18(24)17(23)19(25)21(26-2)28-20/h4-9,11,17-21,23-25H,3,10H2,1-2H3/t17-,18-,19+,20+,21-/m1/s1
US20070155803A1_p0019_x1360_y0949_c00032
0420.cdx ChemDraw05240722142D 33 34 0 0 0 0 0 0 0 0999 V2000 -0.7145 -0.6007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.0132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.6007 0.0000 N 0 ...
CC[C@H](N)C(=O)NNC(=O)N[C@@H](Cc1csc2ccccc12)C(=O)N[C@@H](CC(C)C)C(N)=O
[C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][N][C@@H1][Branch1][#C][C][C][=C][S][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Branch1][C][N][=O]
InChI=1S/C22H32N6O4S/c1-4-15(23)20(30)27-28-22(32)26-17(21(31)25-16(19(24)29)9-12(2)3)10-13-11-33-18-8-6-5-7-14(13)18/h5-8,11-12,15-17H,4,9-10,23H2,1-3H3,(H2,24,29)(H,25,31)(H,27,30)(H2,26,28,32)/t15-,16-,17-/m0/s1
US20050009817A1_p0022_x0604_y2379_c00075
0017.cdx ChemDraw12150416022D 33 37 0 0 0 0 0 0 0 0999 V2000 -1.8361 -0.4294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8361 0.3956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5505 0.8081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2650 0.3956 0.0000 C 0 ...
O=C(O)CCC(=O)c1cn(-c2nc(-c3ccccc3)c3cc(Cl)ccc3n2)c2ccccc12
[O][=C][Branch1][C][O][C][C][C][=Branch1][C][=O][C][=C][N][Branch2][Ring1][N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Branch1][C][Cl][C][=C][C][Ring1][#Branch1][=N][Ring1][P][C][=C][C][=C][C][=C][Ring2][Ring1][#Branch2][Ring1][=Branch1]
InChI=1S/C26H18ClN3O3/c27-17-10-11-21-19(14-17)25(16-6-2-1-3-7-16)29-26(28-21)30-15-20(23(31)12-13-24(32)33)18-8-4-5-9-22(18)30/h1-11,14-15H,12-13H2,(H,32,33)
US20070105909A1_p0032_x0460_y1166_c00098
0485.cdx ChemDraw03260715392D 21 22 0 0 0 0 0 0 0 0999 V2000 0.8551 -0.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6801 -0.5051 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9350 0.2795 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2676 0.7644 0.0000 C 0 ...
[3*]c1c(Oc2ccc(C#N)cc2)c([4*])nn1CS(C)(=O)=O
null
US20050288357A1_p0011_x1488_y1489_c00010
0162.cdx ChemDraw11280509232D 28 29 0 0 0 0 0 0 0 0999 V2000 -2.9131 -0.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0881 -0.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8332 0.2265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 0.7114 0.0000 C 0 ...
CCCCC(C)(C)[C@H](O)/C=C/C1CCC(=O)N1CCc1ccc(C(=O)O)cc1
[C][C][C][C][C][Branch1][C][C][Branch1][C][C][C@H1][Branch1][C][O][/C][=C][/C][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]
InChI=1S/C23H33NO4/c1-4-5-15-23(2,3)20(25)12-10-19-11-13-21(26)24(19)16-14-17-6-8-18(9-7-17)22(27)28/h6-10,12,19-20,25H,4-5,11,13-16H2,1-3H3,(H,27,28)/b12-10+/t19?,20-/m1/s1
US20050182067A1_p0039_x0488_y1444_c00149
0752.cdx ChemDraw07100520032D 21 23 0 0 0 0 0 0 0 0999 V2000 -2.7499 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7499 -1.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0355 -1.9861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3210 -1.5736 0.0000 N 0 ...
CC(=O)Nc1nc2c(Oc3cc(I)ccn3)cccc2s1
[C][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][=N][O][C][=C][C][Branch1][C][I][=C][C][=N][Ring1][#Branch1][C][=C][C][=C][Ring1][=C][S][Ring1][P]
InChI=1S/C14H10IN3O2S/c1-8(19)17-14-18-13-10(3-2-4-11(13)21-14)20-12-7-9(15)5-6-16-12/h2-7H,1H3,(H,17,18,19)
US20040229890A1_p0011_x1496_y2544_c00050
0270.cdx ChemDraw10170416152D 30 33 0 0 0 0 0 0 0 0999 V2000 -0.7145 -0.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.5635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.1510 0.0000 N 0 ...
Cn1ccc2c3c(NCCCO)nc(N)nc3cc(-c3ccccc3C(F)(F)F)c21
[C][N][C][=C][C][=C][C][Branch1][=Branch1][N][C][C][C][O][=N][C][Branch1][C][N][=N][C][Ring1][N][=C][C][Branch1][P][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][=C][Ring2][Ring1][#Branch2][Ring2][Ring1][=N]
InChI=1S/C21H20F3N5O/c1-29-9-7-13-17-16(27-20(25)28-19(17)26-8-4-10-30)11-14(18(13)29)12-5-2-3-6-15(12)21(22,23)24/h2-3,5-7,9,11,30H,4,8,10H2,1H3,(H3,25,26,27,28)
US20070265270A1_p0034_x0547_y1864_c00136
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COc1cc2nncc(-n3ncc4c(N5CCCC5)cccc43)c2cc1OC
[C][O][C][=C][C][=N][N][=C][C][Branch2][Ring1][#Branch1][N][N][=C][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][Ring1][O][Ring1][=C][=C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][Branch2][O][C]
InChI=1S/C21H21N5O2/c1-27-20-10-14-16(11-21(20)28-2)24-22-13-19(14)26-18-7-5-6-17(15(18)12-23-26)25-8-3-4-9-25/h5-7,10-13H,3-4,8-9H2,1-2H3
US20050113580A1_p0080_x0338_y0900_c00155
1390.cdx ChemDraw04210519132D 46 48 0 0 0 0 0 0 0 0999 V2000 -0.3070 0.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3070 1.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9210 1.8884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5350 1.5339 0.0000 C 0 ...
C[C@H](CCOc1cccc(CCNCC(=O)O)c1)N(Cc1cccc(C(F)(F)F)c1Cl)CC(c1ccccc1)c1ccccc1.Cl
[C][C@H1][Branch2][Ring1][#Branch1][C][C][O][C][=C][C][=C][C][Branch1][#Branch2][C][C][N][C][C][=Branch1][C][=O][O][=C][Ring1][=N][N][Branch2][Ring1][Branch1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][Cl][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1...
InChI=1S/C36H38ClF3N2O3.ClH/c1-26(19-21-45-31-16-8-10-27(22-31)18-20-41-23-34(43)44)42(24-30-15-9-17-33(35(30)37)36(38,39)40)25-32(28-11-4-2-5-12-28)29-13-6-3-7-14-29;/h2-17,22,26,32,41H,18-21,23-25H2,1H3,(H,43,44);1H/t26-;/m1./s1
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