Datasets:
file_path stringlengths 35 35 | smiles stringlengths 2 469 | coords stringlengths 17 1.29k | edges stringlengths 16 2.57k | num_atoms int64 2 99 | coords_bbox stringlengths 32 2.39k | has_sgroup bool 2
classes | charges stringlengths 6 319 | isotopes stringlengths 6 300 | year int64 2k 2.02k | file_id stringlengths 35 35 | batch_id int64 0 10 | explicit_smiles stringlengths 3 480 | explicit_smi_len int64 3 480 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
US20170044167A1-20170216-C00363.TIF | C1=C(C#N)C(Cl)=C(C(N2CC3=C(C)N(C4=CC=C(F)C=C4)N=C3CC2)=O)C(OC(C(F)(F)F)C)=C1 | [[75, 177], [133, 144], [133, 77], [133, 11], [190, 177], [248, 144], [190, 244], [248, 277], [306, 244], [364, 277], [421, 244], [485, 264], [518, 322], [524, 211], [591, 211], [624, 153], [691, 153], [724, 211], [791, 211], [691, 268], [624, 268], [485, 157], [421, 177], [364, 144], [306, 177], [248, 344], [133, 277]... | [[0, 34, [1, 0]], [34, 26, [2, 0]], [26, 6, [1, 0]], [6, 4, [2, 0]], [4, 1, [1, 0]], [1, 0, [2, 0]], [1, 2, [1, 0]], [2, 3, [4, 0]], [4, 5, [1, 0]], [26, 27, [1, 0]], [6, 7, [1, 0]], [7, 8, [1, 0]], [7, 25, [2, 0]], [8, 9, [1, 0]], [9, 10, [1, 0]], [10, 22, [1, 0]], [22, 23, [1, 0]], [23, 24, [1, 0]], [24, 8, [1, 0]], ... | 35 | [[74, 176, 76, 178], [132, 143, 134, 145], [132, 76, 134, 78], [122, 0, 145, 22], [189, 176, 191, 178], [238, 133, 267, 155], [189, 243, 191, 245], [247, 276, 249, 278], [295, 233, 318, 255], [363, 276, 365, 278], [420, 243, 422, 245], [484, 263, 486, 265], [517, 321, 519, 323], [513, 200, 536, 222], [590, 210, 592, 21... | false | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] | 2,017 | US20170044167A1-20170216-C00363.TIF | 6 | C1=C(-C#N)-C(-Cl)=C(-C(-N2-C-C3=C(-C)-N(-C4=C-C=C(-F)-C=C-4)-N=C-3-C-C-2)=O)-C(-O-C(-C(-F)(-F)-F)-C)=C-1 | 104 |
US20130005707A1-20130103-C00500.TIF | C(C1=CC=CC2=NC(N(C3=CC=C(C(F)(F)F)C=C3)[H])=NN12)N(C1CCN([H])C1=O)[H] | [[435, 202], [435, 135], [493, 102], [493, 35], [435, 2], [378, 35], [314, 14], [275, 68], [208, 68], [175, 126], [208, 184], [175, 241], [108, 241], [75, 299], [108, 357], [8, 299], [42, 357], [75, 184], [108, 126], [175, 11], [314, 122], [378, 102], [493, 235], [493, 302], [439, 341], [460, 404], [526, 404], [560, 46... | [[0, 1, [1, 0]], [1, 2, [2, 0]], [2, 3, [1, 0]], [3, 4, [2, 0]], [4, 5, [1, 0]], [5, 21, [1, 0]], [21, 1, [1, 0]], [5, 6, [2, 0]], [6, 7, [1, 0]], [7, 20, [2, 0]], [20, 21, [1, 0]], [7, 8, [1, 0]], [8, 9, [1, 0]], [8, 19, [1, 0]], [9, 10, [2, 0]], [9, 18, [1, 0]], [18, 17, [2, 0]], [17, 12, [1, 0]], [12, 11, [2, 0]], [... | 31 | [[434, 201, 436, 203], [434, 134, 436, 136], [492, 101, 494, 103], [492, 34, 494, 36], [434, 1, 436, 3], [377, 34, 379, 36], [303, 4, 326, 25], [274, 67, 276, 69], [197, 58, 221, 79], [174, 125, 176, 127], [207, 183, 209, 185], [174, 240, 176, 242], [107, 240, 109, 242], [74, 298, 76, 300], [100, 346, 118, 368], [0, 28... | false | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] | 2,013 | US20130005707A1-20130103-C00500.TIF | 0 | C(-C1=C-C=C-C2=N-C(-N(-C3=C-C=C(-C(-F)(-F)-F)-C=C-3)-[H])=N-N-1-2)-N(-C1-C-C-N(-[H])-C-1=O)-[H] | 95 |
US20180047906A1-20180215-C00004.TIF | C1([R])=CC2=C(C=C1)C1=C3C4=C5C(=CC=C24)C2=C4C6=C5C5=C7C8=C6C6=C(C=CC9=C6C4=C(C=C2)C2=C9C=C([R])C=C2)C2=C8C4=C(C6=C(C8=C4C7=C(C(=C35)C=C1)C=C8)C=C([R])C=C6)C=C2 | [[44, 703], [11, 761], [111, 703], [144, 645], [111, 588], [44, 588], [11, 645], [144, 530], [211, 530], [244, 588], [311, 588], [344, 645], [311, 703], [244, 703], [211, 645], [411, 645], [444, 588], [411, 530], [344, 530], [311, 472], [344, 414], [411, 414], [444, 472], [511, 472], [544, 414], [611, 414], [644, 472],... | [[0, 2, [2, 0]], [2, 3, [1, 0]], [3, 4, [2, 0]], [4, 5, [1, 0]], [5, 6, [2, 0]], [6, 0, [1, 0]], [3, 14, [1, 0]], [14, 9, [1, 0]], [9, 8, [1, 0]], [8, 7, [2, 0]], [7, 4, [1, 0]], [14, 13, [2, 0]], [13, 12, [1, 0]], [12, 11, [2, 0]], [11, 10, [1, 0]], [10, 9, [2, 0]], [11, 15, [1, 0]], [15, 16, [2, 0]], [16, 17, [1, 0]]... | 63 | [[43, 702, 45, 704], [0, 750, 22, 771], [110, 702, 112, 704], [143, 644, 145, 646], [110, 587, 112, 589], [43, 587, 45, 589], [10, 644, 12, 646], [143, 529, 145, 531], [210, 529, 212, 531], [243, 587, 245, 589], [310, 587, 312, 589], [343, 644, 345, 646], [310, 702, 312, 704], [243, 702, 245, 704], [210, 644, 212, 646]... | false | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] | 2,018 | US20180047906A1-20180215-C00004.TIF | 6 | C1(-[R])=C-C2=C(-C=C-1)-C1=C3-C4=C5-C(=C-C=C-2-4)-C2=C4-C6=C-5-C5=C7-C8=C-6-C6=C(-C=C-C9=C-6-C-4=C(-C=C-2)-C2=C-9-C=C(-[R])-C=C-2)-C2=C-8-C4=C(-C6=C(-C8=C-4-C-7=C(-C(=C-3-5)-C=C-1)-C=C-8)-C=C(-[R])-C=C-6)-C=C-2 | 210 |
US20040009968A1-20040115-C00330.TIF | C12=C(C=C(NC(C(C3=CC([OMe])=CC=C3)CCN)=O)C=C1)C(NC1=CC(Cl)=CC=C1)=NN2 | [[113, 54], [113, 121], [170, 154], [228, 121], [286, 154], [344, 121], [401, 154], [459, 121], [517, 154], [575, 121], [632, 154], [575, 54], [517, 21], [459, 54], [401, 221], [459, 254], [459, 321], [344, 54], [228, 54], [170, 21], [49, 142], [32, 206], [79, 253], [62, 318], [109, 365], [92, 429], [173, 347], [191, 2... | [[0, 1, [2, 0]], [1, 2, [1, 0]], [2, 3, [2, 0]], [3, 18, [1, 0]], [18, 19, [2, 0]], [19, 0, [1, 0]], [0, 30, [1, 0]], [30, 29, [1, 0]], [29, 20, [2, 0]], [20, 1, [1, 0]], [3, 4, [1, 0]], [4, 5, [1, 0]], [5, 6, [1, 0]], [5, 17, [2, 0]], [6, 7, [1, 0]], [6, 14, [1, 0]], [14, 15, [1, 0]], [15, 16, [1, 0]], [7, 8, [2, 0]],... | 31 | [[112, 53, 114, 55], [112, 120, 114, 122], [169, 153, 171, 155], [227, 120, 229, 122], [275, 142, 298, 189], [343, 120, 345, 122], [400, 153, 402, 155], [458, 120, 460, 122], [516, 153, 518, 155], [574, 120, 576, 122], [621, 142, 682, 167], [574, 53, 576, 55], [516, 20, 518, 22], [458, 53, 460, 55], [400, 220, 402, 222... | true | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] | 2,004 | US20040009968A1-20040115-C00330.TIF | 2 | C12=C(-C=C(-N-C(-C(-C3=C-C(-[OMe])=C-C=C-3)-C-C-N)=O)-C=C-1)-C(-N-C1=C-C(-Cl)=C-C=C-1)=N-N-2 | 92 |
US20140011996A1-20140109-C00331.TIF | C1N(CCNC(C(C)(C)C)=O)CCC(CNC(C2=CC(F)=CC(C(F)(F)F)=C2)=O)C1 | [[348, 110], [348, 177], [290, 210], [232, 177], [174, 210], [117, 177], [59, 210], [1, 244], [26, 153], [92, 268], [117, 110], [405, 210], [463, 177], [463, 110], [521, 77], [578, 110], [636, 77], [694, 110], [694, 177], [752, 210], [752, 277], [809, 177], [809, 110], [867, 77], [925, 44], [834, 19], [900, 135], [752,... | [[0, 1, [1, 0]], [1, 11, [1, 0]], [11, 12, [1, 0]], [12, 13, [1, 0]], [13, 29, [1, 0]], [29, 0, [1, 0]], [1, 2, [1, 0]], [2, 3, [1, 0]], [3, 4, [1, 0]], [13, 14, [1, 0]], [14, 15, [1, 0]], [15, 16, [1, 0]], [16, 17, [1, 0]], [16, 28, [2, 0]], [17, 18, [2, 0]], [18, 19, [1, 0]], [19, 21, [2, 0]], [21, 22, [1, 0]], [22, ... | 30 | [[347, 109, 349, 111], [337, 166, 360, 188], [289, 209, 291, 211], [231, 176, 233, 178], [164, 200, 187, 244], [116, 176, 118, 178], [58, 209, 60, 211], [0, 243, 2, 245], [25, 152, 27, 154], [91, 267, 93, 269], [105, 99, 128, 122], [404, 209, 406, 211], [462, 176, 464, 178], [462, 109, 464, 111], [520, 76, 522, 78], [5... | false | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] | 2,014 | US20140011996A1-20140109-C00331.TIF | 1 | C1-N(-C-C-N-C(-C(-C)(-C)-C)=O)-C-C-C(-C-N-C(-C2=C-C(-F)=C-C(-C(-F)(-F)-F)=C-2)=O)-C-1 | 85 |
US20190023719A1-20190124-C00221.TIF | C12=C(C(C3=CC=CC(N4C(=O)N(C)C5=C(C4=O)C=CC=C5F)=C3Cl)=C(F)C=C1C(=O)N)C1=C(N2)C=C(C(O)(C)C)C=C1 | [[349, 209], [349, 276], [407, 309], [407, 376], [349, 409], [349, 476], [407, 509], [465, 476], [522, 509], [522, 576], [465, 609], [580, 609], [580, 676], [638, 576], [638, 509], [580, 476], [580, 409], [696, 476], [753, 509], [753, 576], [696, 609], [696, 676], [465, 409], [522, 376], [465, 276], [522, 309], [465, 2... | [[0, 1, [2, 0]], [1, 2, [1, 0]], [2, 24, [2, 0]], [24, 26, [1, 0]], [26, 27, [2, 0]], [27, 0, [1, 0]], [2, 3, [1, 0]], [24, 25, [1, 0]], [27, 28, [1, 0]], [0, 33, [1, 0]], [33, 32, [1, 0]], [32, 31, [2, 0]], [31, 1, [1, 0]], [32, 34, [1, 0]], [34, 35, [2, 0]], [35, 40, [1, 0]], [40, 41, [2, 0]], [41, 31, [1, 0]], [35, ... | 42 | [[348, 208, 350, 210], [348, 275, 350, 277], [406, 308, 408, 310], [406, 375, 408, 377], [348, 408, 350, 410], [348, 475, 350, 477], [406, 508, 408, 510], [464, 475, 466, 477], [512, 498, 535, 520], [521, 575, 523, 577], [453, 598, 476, 620], [569, 598, 592, 620], [570, 665, 623, 693], [637, 575, 639, 577], [637, 508, ... | false | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] | 2,019 | US20190023719A1-20190124-C00221.TIF | 3 | C12=C(-C(-C3=C-C=C-C(-N4-C(=O)-N(-C)-C5=C(-C-4=O)-C=C-C=C-5-F)=C-3-Cl)=C(-F)-C=C-1-C(=O)-N)-C1=C(-N-2)-C=C(-C(-O)(-C)-C)-C=C-1 | 126 |
US20130023539A1-20130124-C00051.TIF | C([Ar2])(=O)[R] | [[69, 79], [69, 145], [11, 45], [126, 45]] | [[0, 1, [1, 0]], [0, 2, [2, 0]], [0, 3, [1, 0]]] | 4 | [[68, 78, 70, 80], [57, 128, 101, 156], [0, 34, 22, 56], [115, 34, 149, 56]] | false | [0, 0, 0, 0] | [0, 0, 0, 0] | 2,013 | US20130023539A1-20130124-C00051.TIF | 3 | C(-[Ar2])(=O)-[R] | 17 |
US20160018746A1-20160121-C00040.TIF | C1=CC=C(C)C(N(C2=CC=CC=C2)C2=CC=C(C=CC3=CC=C(C=CC4=CC=C(N(C5=CC=CC=C5)C5=C(C)C=CC=C5C)C=C4)C=C3)C=C2)=C1C | [[142, 195], [76, 195], [42, 253], [76, 311], [42, 368], [142, 311], [176, 368], [142, 426], [76, 426], [42, 484], [76, 542], [142, 542], [176, 484], [242, 368], [276, 426], [342, 426], [376, 368], [442, 368], [476, 426], [542, 426], [576, 484], [642, 484], [676, 426], [742, 426], [776, 484], [842, 484], [876, 542], [9... | [[0, 1, [2, 0]], [1, 2, [1, 0]], [2, 3, [2, 0]], [3, 5, [1, 0]], [5, 50, [2, 0]], [50, 0, [1, 0]], [3, 4, [1, 0]], [50, 51, [1, 0]], [5, 6, [1, 0]], [6, 7, [1, 0]], [6, 13, [1, 0]], [7, 8, [2, 0]], [8, 9, [1, 0]], [9, 10, [2, 0]], [10, 11, [1, 0]], [11, 12, [2, 0]], [12, 7, [1, 0]], [13, 14, [2, 0]], [14, 15, [1, 0]], ... | 52 | [[141, 194, 143, 196], [75, 194, 77, 196], [41, 252, 43, 254], [75, 310, 77, 312], [0, 357, 53, 387], [141, 310, 143, 312], [165, 358, 188, 379], [141, 425, 143, 427], [75, 425, 77, 427], [41, 483, 43, 485], [75, 541, 77, 543], [141, 541, 143, 543], [175, 483, 177, 485], [241, 367, 243, 369], [275, 425, 277, 427], [341... | false | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] | 2,016 | US20160018746A1-20160121-C00040.TIF | 2 | C1=C-C=C(-C)-C(-N(-C2=C-C=C-C=C-2)-C2=C-C=C(-C=C-C3=C-C=C(-C=C-C4=C-C=C(-N(-C5=C-C=C-C=C-5)-C5=C(-C)-C=C-C=C-5-C)-C=C-4)-C=C-3)-C=C-2)=C-1-C | 140 |
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US20050059662A1-20050317-C00172.TIF | C1([MeO])=CC=C(CCN2C=NC3=C(C2=O)C=CC([NCS])=C3)C(F)=C1.C1([MeO])=CC=C(CCN2C=NC3=C(C2=O)C=CC(NC(=S)NC2CCC(F)(F)CC2)=C3)C(F)=C1 | [[151, 37], [108, 12], [194, 12], [237, 37], [237, 87], [281, 112], [324, 87], [367, 112], [367, 162], [411, 187], [454, 162], [454, 112], [411, 87], [411, 37], [497, 87], [541, 112], [541, 162], [584, 187], [497, 187], [194, 112], [194, 162], [151, 87], [93, 699], [49, 674], [136, 674], [179, 699], [179, 749], [223, 7... | [[0, 21, [1, 0]], [21, 19, [2, 0]], [19, 4, [1, 0]], [4, 3, [2, 0]], [3, 2, [1, 0]], [2, 0, [2, 0]], [0, 1, [1, 0]], [19, 20, [1, 0]], [4, 5, [1, 0]], [5, 6, [1, 0]], [6, 7, [1, 0]], [7, 8, [1, 0]], [8, 9, [2, 0]], [9, 10, [1, 0]], [10, 11, [2, 0]], [11, 12, [1, 0]], [12, 7, [1, 0]], [10, 18, [1, 0]], [18, 16, [2, 0]],... | 55 | [[150, 36, 152, 38], [57, 0, 119, 24], [193, 11, 195, 13], [236, 36, 238, 38], [236, 86, 238, 88], [280, 111, 282, 113], [323, 86, 325, 88], [357, 100, 380, 125], [366, 161, 368, 163], [400, 175, 423, 200], [453, 161, 455, 163], [453, 111, 455, 113], [410, 86, 412, 88], [399, 25, 422, 49], [496, 86, 498, 88], [540, 111... | true | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] | 2,005 | US20050059662A1-20050317-C00172.TIF | 10 | C1(-[MeO])=C-C=C(-C-C-N2-C=N-C3=C(-C-2=O)-C=C-C(-[NCS])=C-3)-C(-F)=C-1.C1(-[MeO])=C-C=C(-C-C-N2-C=N-C3=C(-C-2=O)-C=C-C(-N-C(=S)-N-C2-C-C-C(-F)(-F)-C-C-2)=C-3)-C(-F)=C-1 | 168 |
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US20040026660A1-20040212-C00032.TIF | C(C([X6])([X4])[X5])([X3])([X1])[X2] | [[76, 105], [143, 105], [176, 48], [176, 163], [207, 123], [43, 163], [43, 48], [12, 123]] | [[0, 1, [1, 0]], [1, 2, [1, 6]], [1, 3, [1, 0]], [0, 5, [1, 0]], [0, 6, [1, 6]], [7, 0, [1, 3]], [4, 1, [1, 3]]] | 8 | [[75, 104, 77, 106], [142, 104, 144, 106], [164, 30, 201, 60], [164, 146, 201, 175], [195, 105, 232, 135], [30, 146, 68, 175], [30, 30, 68, 60], [0, 105, 37, 135]] | false | [0, 0, 0, 0, 0, 0, 0, 0] | [0, 0, 0, 0, 0, 0, 0, 0] | 2,004 | US20040026660A1-20040212-C00032.TIF | 6 | C(-C(-[X6])(-[X4])-[X5])(-[X3])(-[X1])-[X2] | 43 |
US20040006099A1-20040108-C00189.TIF | C1=C(NCCO)C(N)=CC([NC])=C1 | [[146, 145], [204, 111], [262, 145], [319, 111], [377, 145], [435, 111], [204, 45], [262, 11], [146, 11], [89, 45], [31, 11], [89, 111]] | [[0, 1, [2, 0]], [1, 6, [1, 0]], [6, 8, [2, 0]], [8, 9, [1, 0]], [9, 11, [2, 0]], [11, 0, [1, 0]], [9, 10, [1, 0]], [6, 7, [1, 0]], [2, 1, [1, 0]], [3, 2, [1, 0]], [4, 3, [1, 0]], [5, 4, [1, 0]]] | 12 | [[145, 144, 147, 146], [203, 110, 205, 112], [251, 133, 274, 179], [318, 110, 320, 112], [376, 144, 378, 146], [423, 99, 467, 124], [203, 44, 205, 46], [251, 0, 307, 37], [145, 10, 147, 12], [88, 44, 90, 46], [0, 0, 42, 24], [88, 110, 90, 112]] | true | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] | 2,004 | US20040006099A1-20040108-C00189.TIF | 1 | C1=C(-N-C-C-O)-C(-N)=C-C(-[NC])=C-1 | 35 |
US20100010038A1-20100114-C00100.TIF | C1=CC2=C(C3=C([CO2Et])C(C)=NN13)C(CCNC(OC(C)(C)C)=O)CC2 | [[60, 266], [118, 299], [175, 266], [175, 199], [118, 166], [104, 101], [151, 53], [37, 94], [4, 36], [10, 154], [60, 199], [239, 178], [239, 112], [296, 78], [354, 112], [412, 78], [470, 112], [527, 78], [585, 112], [527, 12], [585, 45], [412, 12], [278, 232], [239, 286]] | [[0, 1, [2, 0]], [1, 2, [1, 0]], [2, 3, [2, 0]], [3, 4, [1, 0]], [4, 10, [1, 0]], [10, 0, [1, 0]], [4, 5, [2, 0]], [5, 7, [1, 0]], [7, 9, [2, 0]], [9, 10, [1, 0]], [2, 23, [1, 0]], [23, 22, [1, 0]], [22, 11, [1, 0]], [11, 3, [1, 0]], [11, 12, [1, 6]], [12, 13, [1, 0]], [13, 14, [1, 0]], [14, 15, [1, 0]], [15, 16, [1, 0... | 24 | [[59, 265, 61, 267], [117, 298, 119, 300], [174, 265, 176, 267], [174, 198, 176, 200], [117, 165, 119, 167], [103, 100, 105, 102], [140, 41, 220, 78], [36, 93, 38, 95], [3, 35, 5, 37], [0, 142, 23, 167], [49, 187, 72, 211], [238, 177, 240, 179], [238, 111, 240, 113], [295, 77, 297, 79], [343, 100, 367, 147], [411, 77, ... | true | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] | 2,010 | US20100010038A1-20100114-C00100.TIF | 1 | C1=C-C2=C(-C3=C(-[CO2Et])-C(-C)=N-N-1-3)-C(-C-C-N-C(-O-C(-C)(-C)-C)=O)-C-C-2 | 76 |
US20200016136A1-20200116-C00196.TIF | C(C1=C(Cl)C=CC=C1C)N1CC2=CC=C(C3=C(CN(CC4CCOCC4)C)N=C(Cl)C(C(C(=O)O)OC(C)(C)C)=C3N3CCC(C)(C)CC3)C=C2CC1 | [[175, 158], [117, 192], [59, 158], [59, 92], [2, 192], [2, 258], [59, 292], [117, 258], [175, 292], [233, 192], [290, 158], [348, 192], [406, 158], [463, 192], [463, 258], [521, 292], [521, 358], [463, 392], [463, 458], [406, 492], [348, 458], [290, 492], [233, 458], [233, 392], [290, 358], [348, 392], [521, 492], [57... | [[1, 0, [1, 0]], [0, 9, [1, 0]], [9, 10, [1, 0]], [9, 52, [1, 0]], [52, 51, [1, 0]], [51, 50, [1, 0]], [50, 11, [1, 0]], [11, 10, [1, 0]], [50, 49, [2, 0]], [49, 14, [1, 0]], [14, 13, [2, 0]], [13, 12, [1, 0]], [12, 11, [2, 0]], [14, 15, [1, 0]], [15, 16, [2, 0]], [16, 27, [1, 0]], [27, 28, [2, 0]], [28, 30, [1, 0]], [... | 53 | [[174, 157, 176, 159], [116, 191, 118, 193], [58, 157, 60, 159], [49, 81, 78, 103], [1, 191, 3, 193], [1, 257, 3, 259], [58, 291, 60, 293], [116, 257, 118, 259], [174, 291, 176, 293], [222, 181, 245, 203], [289, 157, 291, 159], [347, 191, 349, 193], [405, 157, 407, 159], [462, 191, 464, 193], [462, 257, 464, 259], [520... | false | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] | 2,020 | US20200016136A1-20200116-C00196.TIF | 2 | C(-C1=C(-Cl)-C=C-C=C-1-C)-N1-C-C2=C-C=C(-C3=C(-C-N(-C-C4-C-C-O-C-C-4)-C)-N=C(-Cl)-C(-C(-C(=O)-O)-O-C(-C)(-C)-C)=C-3-N3-C-C-C(-C)(-C)-C-C-3)-C=C-2-C-C-1 | 151 |
US20020013358A1-20020131-C00002.TIF | C1=CC=CC([SO2]CCC2=CC=C3C(=C2)C(CC2CCCN2C)=CN3)=C1 | [[8, 112], [8, 179], [66, 212], [123, 179], [123, 112], [181, 79], [259, 112], [317, 79], [374, 112], [374, 179], [432, 212], [489, 179], [489, 112], [432, 79], [605, 112], [662, 79], [720, 112], [720, 179], [835, 179], [835, 112], [777, 79], [777, 13], [605, 179], [547, 212], [66, 79]] | [[0, 1, [2, 0]], [1, 2, [1, 0]], [2, 3, [2, 0]], [3, 4, [1, 0]], [4, 24, [2, 0]], [0, 24, [1, 0]], [4, 5, [1, 0]], [5, 6, [1, 0]], [6, 7, [1, 0]], [7, 8, [1, 0]], [8, 9, [2, 0]], [9, 10, [1, 0]], [8, 13, [1, 0]], [22, 14, [2, 0]], [12, 11, [1, 0]], [11, 23, [1, 0]], [22, 23, [1, 0]], [14, 12, [1, 0]], [13, 12, [2, 0]],... | 25 | [[7, 111, 9, 113], [7, 178, 9, 180], [65, 211, 67, 213], [122, 178, 124, 180], [122, 111, 124, 113], [175, 69, 222, 98], [258, 111, 260, 113], [316, 78, 318, 80], [373, 111, 375, 113], [373, 178, 375, 180], [431, 211, 433, 213], [488, 178, 490, 180], [488, 111, 490, 113], [431, 78, 433, 80], [604, 111, 606, 113], [661,... | true | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] | 2,002 | US20020013358A1-20020131-C00002.TIF | 4 | C1=C-C=C-C(-[SO2]-C-C-C2=C-C=C3-C(=C-2)-C(-C-C2-C-C-C-N-2-C)=C-N-3)=C-1 | 71 |
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US20110002879A1-20110106-C00197.TIF | N1N=C(C(=O)NC2CCN([R20])CC2)C(NC(=O)C2=C([R21])C=CC=C2[R22])=C1 | [[202, 393], [269, 393], [289, 330], [347, 296], [347, 230], [405, 330], [462, 296], [520, 330], [578, 296], [578, 230], [636, 196], [520, 196], [462, 230], [235, 291], [235, 224], [202, 166], [235, 109], [135, 166], [102, 109], [135, 51], [35, 109], [2, 166], [35, 224], [102, 224], [135, 282], [181, 330]] | [[0, 1, [1, 0]], [1, 2, [2, 0]], [2, 13, [1, 0]], [13, 25, [2, 0]], [25, 0, [1, 0]], [13, 14, [1, 0]], [14, 15, [1, 0]], [2, 3, [1, 0]], [3, 4, [2, 0]], [3, 5, [1, 0]], [5, 6, [1, 0]], [6, 7, [1, 0]], [15, 16, [2, 0]], [15, 17, [1, 0]], [7, 8, [1, 0]], [8, 9, [1, 0]], [9, 11, [1, 0]], [11, 12, [1, 0]], [12, 6, [1, 0]],... | 26 | [[191, 383, 214, 426], [258, 383, 281, 404], [288, 329, 290, 331], [346, 295, 348, 297], [336, 219, 359, 241], [394, 319, 417, 363], [461, 295, 463, 297], [519, 329, 521, 331], [577, 295, 579, 297], [567, 219, 590, 241], [624, 180, 668, 207], [519, 195, 521, 197], [461, 229, 463, 231], [234, 290, 236, 292], [225, 213, ... | false | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] | 2,011 | US20110002879A1-20110106-C00197.TIF | 0 | N1-N=C(-C(=O)-N-C2-C-C-N(-[R20])-C-C-2)-C(-N-C(=O)-C2=C(-[R21])-C=C-C=C-2-[R22])=C-1 | 84 |
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US20230012262A1-20230112-C00702.TIF | O1C2=C(C(C)=N1)C=CC(C(O)=O)=C2 | [[326, 89], [263, 110], [263, 177], [326, 197], [347, 261], [365, 143], [205, 210], [147, 177], [147, 110], [90, 77], [32, 110], [90, 10], [205, 77]] | [[0, 5, [1, 0]], [0, 1, [1, 0]], [12, 1, [1, 0]], [12, 8, [2, 0]], [1, 2, [2, 0]], [2, 3, [1, 0]], [2, 6, [1, 0]], [8, 7, [1, 0]], [8, 9, [1, 0]], [7, 6, [2, 0]], [9, 10, [1, 0]], [9, 11, [2, 0]], [3, 5, [2, 0]], [3, 4, [1, 0]]] | 13 | [[315, 78, 338, 101], [262, 109, 264, 111], [262, 176, 264, 178], [325, 196, 327, 198], [346, 260, 348, 261], [355, 133, 377, 154], [204, 209, 206, 211], [146, 176, 148, 178], [146, 109, 148, 111], [89, 76, 91, 78], [0, 99, 43, 121], [78, 0, 101, 21], [204, 76, 206, 78]] | false | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] | 2,023 | US20230012262A1-20230112-C00702.TIF | 1 | O1-C2=C(-C(-C)=N-1)-C=C-C(-C(-O)=O)=C-2 | 39 |
US20120003215A1-20120105-C00196.TIF | C1CCCN(C(OC(C)(C)C)=O)C1C1=NN2C(=C1)N=C(C)C(C)=C2Cl.C1CCCN(C(OC(C)(C)C)=O)C1C1=NN2C(=C1)N=C(C)C(C)=C2NC | [[102, 86], [35, 86], [2, 144], [35, 201], [102, 201], [135, 259], [102, 317], [135, 375], [169, 432], [193, 341], [78, 408], [202, 259], [135, 144], [202, 144], [241, 90], [305, 110], [305, 177], [241, 198], [362, 210], [420, 177], [478, 210], [420, 110], [478, 77], [362, 77], [362, 10], [519, 594], [452, 594], [419, ... | [[0, 1, [1, 0]], [1, 2, [1, 0]], [2, 3, [1, 0]], [3, 4, [1, 0]], [4, 12, [1, 0]], [12, 0, [1, 6]], [4, 5, [1, 0]], [12, 13, [1, 0]], [16, 15, [1, 0]], [15, 14, [1, 0]], [14, 13, [2, 0]], [13, 17, [1, 0]], [17, 16, [2, 0]], [16, 18, [1, 0]], [18, 19, [2, 0]], [19, 21, [1, 0]], [21, 23, [2, 0]], [23, 15, [1, 0]], [19, 20... | 51 | [[101, 85, 103, 87], [34, 85, 36, 87], [1, 143, 3, 145], [34, 200, 36, 202], [91, 191, 114, 213], [134, 258, 136, 260], [90, 306, 113, 328], [134, 374, 136, 376], [168, 431, 170, 433], [192, 340, 194, 342], [77, 407, 79, 409], [190, 248, 213, 270], [134, 143, 136, 145], [201, 143, 203, 145], [230, 79, 253, 101], [294, ... | false | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] | 2,012 | US20120003215A1-20120105-C00196.TIF | 0 | C1-C-C-C-N(-C(-O-C(-C)(-C)-C)=O)-C-1-C1=N-N2-C(=C-1)-N=C(-C)-C(-C)=C-2-Cl.C1-C-C-C-N(-C(-O-C(-C)(-C)-C)=O)-C-1-C1=N-N2-C(=C-1)-N=C(-C)-C(-C)=C-2-N-C | 148 |
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US20140039183A1-20140206-C00104.TIF | O(C1=CC=C(C2=NC=C(C3=C4C(=CC=C3)C(N)CC4)S2)C=C1[CN])C(C)C.O(C1=CC=C(C2=NC=C(C3=C4C(=CC=C3)C(NC(OC)=O)CC4)S2)C=C1[CN])C(C)C | [[117, 222], [174, 189], [174, 122], [232, 89], [290, 122], [348, 89], [348, 22], [411, 2], [450, 56], [515, 73], [528, 138], [592, 159], [641, 114], [628, 49], [564, 28], [592, 225], [650, 259], [528, 246], [489, 192], [411, 110], [290, 189], [232, 222], [232, 289], [59, 189], [1, 222], [59, 122], [189, 568], [246, 53... | [[0, 1, [1, 0]], [0, 23, [1, 0]], [23, 24, [1, 0]], [23, 25, [1, 0]], [1, 21, [1, 0]], [21, 20, [2, 0]], [20, 4, [1, 0]], [4, 3, [2, 0]], [3, 2, [1, 0]], [2, 1, [2, 0]], [21, 22, [1, 0]], [4, 5, [1, 0]], [6, 5, [2, 0]], [5, 19, [1, 0]], [19, 8, [1, 0]], [8, 7, [2, 0]], [7, 6, [1, 0]], [8, 9, [1, 0]], [15, 11, [1, 0]], ... | 56 | [[105, 211, 128, 234], [173, 188, 175, 190], [173, 121, 175, 123], [231, 88, 233, 90], [289, 121, 291, 123], [347, 88, 349, 90], [337, 12, 360, 33], [410, 1, 412, 3], [449, 55, 451, 57], [514, 72, 516, 74], [527, 137, 529, 139], [591, 158, 593, 160], [640, 113, 642, 115], [627, 48, 629, 50], [563, 27, 565, 29], [591, 2... | true | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] | 2,014 | US20140039183A1-20140206-C00104.TIF | 5 | O(-C1=C-C=C(-C2=N-C=C(-C3=C4-C(=C-C=C-3)-C(-N)-C-C-4)-S-2)-C=C-1-[CN])-C(-C)-C.O(-C1=C-C=C(-C2=N-C=C(-C3=C4-C(=C-C=C-3)-C(-N-C(-O-C)=O)-C-C-4)-S-2)-C=C-1-[CN])-C(-C)-C | 167 |
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US20040040099A1-20040304-C00015.TIF | C1=C([R8])C([R7])=C([R6])C([CO]C)=C1 | [[253, 185], [286, 127], [353, 127], [253, 69], [286, 11], [186, 69], [153, 11], [153, 127], [86, 127], [0, 127], [186, 185]] | [[0, 1, [2, 0]], [1, 3, [1, 0]], [3, 5, [2, 0]], [5, 7, [1, 0]], [7, 10, [2, 0]], [10, 0, [1, 0]], [7, 8, [1, 0]], [1, 2, [1, 0]], [3, 4, [1, 0]], [5, 6, [1, 0]], [8, 9, [1, 0]]] | 11 | [[252, 184, 254, 186], [285, 126, 287, 128], [342, 115, 374, 153], [252, 68, 254, 70], [275, 0, 309, 37], [185, 68, 187, 70], [142, 0, 176, 37], [152, 126, 154, 128], [55, 115, 98, 139], [0, 126, 0, 128], [185, 184, 187, 186]] | true | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] | 2,004 | US20040040099A1-20040304-C00015.TIF | 9 | C1=C(-[R8])-C(-[R7])=C(-[R6])-C(-[CO]-C)=C-1 | 44 |
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US20140051762A1-20140220-C00060.TIF | C1(N)=CC(C(C)(C)C)=CC(NC(C2=CC(C(NC3=CC(C(C)(C)C)=CC(N)=C3SCCN)=O)=NC=N2)=O)=C1SCCN | [[68, 243], [10, 210], [68, 310], [126, 343], [126, 410], [183, 443], [68, 443], [126, 477], [183, 310], [183, 243], [241, 210], [299, 243], [357, 210], [414, 243], [472, 210], [530, 243], [587, 210], [645, 243], [645, 310], [703, 343], [703, 410], [645, 443], [761, 443], [703, 477], [761, 310], [761, 243], [818, 210],... | [[0, 2, [2, 0]], [2, 3, [1, 0]], [3, 8, [2, 0]], [8, 9, [1, 0]], [9, 37, [2, 0]], [37, 0, [1, 0]], [0, 1, [1, 0]], [37, 38, [1, 0]], [38, 39, [1, 0]], [39, 40, [1, 0]], [40, 41, [1, 0]], [3, 4, [1, 0]], [4, 5, [1, 0]], [4, 6, [1, 0]], [4, 7, [1, 0]], [9, 10, [1, 0]], [10, 11, [1, 0]], [11, 12, [1, 0]], [11, 36, [2, 0]]... | 42 | [[67, 242, 69, 244], [0, 199, 22, 221], [67, 309, 69, 311], [125, 342, 127, 344], [125, 409, 127, 411], [182, 442, 184, 444], [67, 442, 69, 444], [125, 476, 127, 477], [182, 309, 184, 311], [182, 242, 184, 244], [230, 199, 253, 221], [298, 242, 300, 244], [356, 209, 358, 211], [413, 242, 415, 244], [471, 209, 473, 211]... | false | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] | 2,014 | US20140051762A1-20140220-C00060.TIF | 7 | C1(-N)=C-C(-C(-C)(-C)-C)=C-C(-N-C(-C2=C-C(-C(-N-C3=C-C(-C(-C)(-C)-C)=C-C(-N)=C-3-S-C-C-N)=O)=N-C=N-2)=O)=C-1-S-C-C-N | 116 |
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US20190076462A1-20190314-C00221.TIF | O1CC1CCCCCCCCCC | [[11, 11], [11, 77], [69, 44], [126, 11], [184, 44], [242, 11], [300, 44], [357, 11], [415, 44], [473, 11], [531, 44], [588, 11], [646, 44]] | [[0, 1, [1, 0]], [1, 2, [1, 0]], [2, 0, [1, 0]], [2, 3, [1, 0]], [3, 4, [1, 0]], [4, 5, [1, 0]], [5, 6, [1, 0]], [6, 7, [1, 0]], [7, 8, [1, 0]], [8, 9, [1, 0]], [9, 10, [1, 0]], [10, 11, [1, 0]], [11, 12, [1, 0]]] | 13 | [[0, 0, 22, 22], [10, 76, 12, 78], [68, 43, 70, 45], [125, 10, 127, 12], [183, 43, 185, 45], [241, 10, 243, 12], [299, 43, 301, 45], [356, 10, 358, 12], [414, 43, 416, 45], [472, 10, 474, 12], [530, 43, 532, 45], [587, 10, 589, 12], [645, 43, 647, 45]] | false | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] | 2,019 | US20190076462A1-20190314-C00221.TIF | 10 | O1-C-C-1-C-C-C-C-C-C-C-C-C-C | 28 |
US20190062333A1-20190228-C00133.TIF | C1(C)=NC(C)=C(CCC)N1 | [[270, 153], [328, 186], [270, 86], [207, 65], [189, 1], [167, 119], [101, 119], [67, 61], [1, 61], [207, 173]] | [[0, 2, [2, 0]], [2, 3, [1, 0]], [3, 5, [2, 0]], [5, 9, [1, 0]], [9, 0, [1, 0]], [5, 6, [1, 0]], [0, 1, [1, 1]], [3, 4, [1, 0]], [6, 7, [1, 0]], [7, 8, [1, 0]]] | 10 | [[269, 152, 271, 154], [327, 185, 329, 187], [259, 75, 282, 97], [206, 64, 208, 66], [188, 0, 190, 2], [166, 118, 168, 120], [100, 118, 102, 120], [66, 60, 68, 62], [0, 60, 2, 62], [196, 162, 219, 206]] | false | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0] | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0] | 2,019 | US20190062333A1-20190228-C00133.TIF | 8 | C1(-C)=N-C(-C)=C(-C-C-C)-N-1 | 28 |
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US20160015614A1-20160121-C00023.TIF | O=C(Cl)C(C)C.S=C(N)N.C1([PGO])=CC=C(C(CBr)=O)C([OPG])=C1.S=C(NC(C(C)C)=O)N.O=C(C(C)C)NC(=S)N.C1(O)=CC=C(C2=CSC(NC(=O)C(C)C)=N2)C(O)=C1 | [[117, 15], [117, 82], [174, 115], [59, 115], [1, 82], [59, 182], [417, 10], [417, 77], [475, 110], [360, 110], [106, 595], [48, 561], [106, 661], [164, 695], [222, 661], [279, 695], [337, 661], [395, 695], [279, 761], [222, 595], [279, 561], [164, 561], [200, 868], [200, 935], [258, 968], [316, 935], [373, 968], [431,... | [[0, 1, [2, 0]], [1, 2, [1, 0]], [1, 3, [1, 0]], [3, 4, [1, 0]], [3, 5, [1, 0]], [6, 7, [2, 0]], [7, 8, [1, 0]], [7, 9, [1, 0]], [10, 12, [2, 0]], [12, 13, [1, 0]], [13, 14, [2, 0]], [14, 19, [1, 0]], [19, 21, [2, 0]], [21, 10, [1, 0]], [10, 11, [1, 0]], [19, 20, [1, 0]], [14, 15, [1, 0]], [15, 16, [1, 0]], [16, 17, [1... | 59 | [[105, 4, 128, 26], [116, 81, 118, 83], [164, 104, 193, 127], [58, 114, 60, 116], [0, 81, 2, 83], [58, 181, 60, 183], [408, 0, 426, 22], [416, 76, 418, 78], [464, 100, 519, 128], [317, 100, 372, 128], [105, 594, 107, 596], [0, 550, 60, 573], [105, 660, 107, 662], [163, 694, 165, 696], [221, 660, 223, 662], [278, 694, 2... | false | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] | 2,016 | US20160015614A1-20160121-C00023.TIF | 2 | O=C(-Cl)-C(-C)-C.S=C(-N)-N.C1(-[PGO])=C-C=C(-C(-C-Br)=O)-C(-[OPG])=C-1.S=C(-N-C(-C(-C)-C)=O)-N.O=C(-C(-C)-C)-N-C(=S)-N.C1(-O)=C-C=C(-C2=C-S-C(-N-C(=O)-C(-C)-C)=N-2)-C(-O)=C-1 | 174 |
US20160015828A1-20160121-C00042.TIF | [I5].C=CCOC(NC(C(NC(C)C(=O)NC1=CC=C(CO)C=C1)=O)C(C)C)=O.NC(C(O)=O)C(C)C.[I1].C=CCOC(NC(C(O)=O)C(C)C)=O.[I2].[I3].C=CCOC(NC(C(ON1C(=O)CCC1=O)=O)C(C)C)=O.[I4].C=CCOC(NC(C(NC(C)C(=O)O)=O)C(C)C)=O | [[468, 1863], [55, 1739], [106, 1710], [156, 1739], [207, 1710], [257, 1739], [308, 1710], [359, 1739], [409, 1710], [460, 1739], [510, 1710], [510, 1651], [561, 1739], [561, 1797], [611, 1710], [662, 1739], [662, 1797], [712, 1826], [763, 1797], [813, 1826], [864, 1797], [763, 1739], [712, 1710], [409, 1651], [359, 17... | [[1, 2, [2, 0]], [2, 3, [1, 0]], [3, 4, [1, 0]], [4, 5, [1, 0]], [5, 6, [1, 0]], [6, 7, [1, 0]], [7, 8, [1, 0]], [8, 9, [1, 0]], [5, 27, [2, 0]], [7, 24, [1, 3]], [24, 25, [1, 0]], [24, 26, [1, 0]], [8, 23, [2, 0]], [9, 10, [1, 0]], [10, 11, [1, 6]], [10, 12, [1, 0]], [12, 13, [2, 0]], [12, 14, [1, 0]], [14, 15, [1, 0]... | 94 | [[462, 1852, 488, 1873], [54, 1738, 56, 1740], [105, 1709, 107, 1711], [155, 1738, 157, 1740], [195, 1699, 219, 1721], [256, 1738, 258, 1740], [297, 1677, 320, 1721], [358, 1738, 360, 1740], [408, 1709, 410, 1711], [449, 1728, 472, 1772], [509, 1709, 511, 1711], [509, 1650, 511, 1652], [560, 1738, 562, 1740], [549, 178... | true | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] | 2,016 | US20160015828A1-20160121-C00042.TIF | 2 | [I5].C=C-C-O-C(-N-C(-C(-N-C(-C)-C(=O)-N-C1=C-C=C(-C-O)-C=C-1)=O)-C(-C)-C)=O.N-C(-C(-O)=O)-C(-C)-C.[I1].C=C-C-O-C(-N-C(-C(-O)=O)-C(-C)-C)=O.[I2].[I3].C=C-C-O-C(-N-C(-C(-O-N1-C(=O)-C-C-C-1=O)=O)-C(-C)-C)=O.[I4].C=C-C-O-C(-N-C(-C(-N-C(-C)-C(=O)-O)=O)-C(-C)-C)=O | 258 |
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Towards Reliable Optical Chemical Structure Recognition: Better Metrics, Better Data and Better Reconstruction
We introduce a comprehensive approach that improves OCSR evaluation, training data, and model reliability. Key Contributions:
- Better Metrics: We introduce a comprehensive evaluation scheme that directly quantifies manual correction costs, with Perfectly-Matched Annotation Accuracy (PMAA) as the most stringent metric, ensuring exact alignment between model outputs and input images, including atom text, coordinates, and bond types.
- Better Data: We construct the largest and most accurately annotated real-world patent dataset, comprising 2,504,937 chemical structure images. Additionally, we introduce an independent test set, Annotated-USPTO (1,325 images), which covers a diverse range of structural patterns, providing a rigorous benchmark for evaluating model reliability.
- Better Reconstruction: We develop MolA, an end-to-end OCSR model optimized for higher recognition accuracy and reduced manual intervention. Experimental results show that MolA significantly improves PMAA from 3.85% (prior state-of-the-art) to 89.74%, drastically reducing manual corrections and setting a new standard for reliable OCSR.
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