Dataset Viewer (First 5GB)
product_smiles
string | product_name
string | heavy_atoms
int64 | r1_hashisy
string | r2_hashisy
string | InChI_Key
string | fp
string | score
float64 |
|---|---|---|---|---|---|---|---|
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1CEC4E772264ED7D_0A5D7F852BC6CF61_6031_UN
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DUSIKBYKHLXWCF-UHFFFAOYSA-N
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00000000000000000000000000000000000010000000000000001000010000100100000000010000110100001100001111001000000001110000010011111110100000000110001010101010111111110111110
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O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC4=CC3=CC=N[N]3C=C4
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C111AC908D0B0DD6_7C830424E7A3B58D_6031_UN
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"DAC2E62A2A9F4109"
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"A641E20ECD3CF484"
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YOFRNRSQEVDVNC-UHFFFAOYSA-N
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00000000000000000000000000000000000010000000000000001000010000100100000000000000110100001100001110100100010001100000010011111110000000000100001010101010111111010111110
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QMJIKBCUJWOMQX-UHFFFAOYSA-N
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00000000000000000000000000000000000010000000000000000000010000100100000010000000010100001100000110000000000001100000010011010111110010001110100110100010111111010110110
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YWSBQBAUTGNYBH-UHFFFAOYSA-N
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O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=NN=C(OC(C)C)C=C3
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| 24 |
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HJFXKPJKLROWIR-UHFFFAOYSA-N
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"812278F50841A275"
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DHNZXJVARWPLSS-UHFFFAOYSA-N
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00000000000000000000000000000000000010000000000000000100010000100110000000000000111110101111000111101000100001111000011011010110110111000110001010110011111111110111110
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O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC(=CC=C3)OCC4CC4
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| 25 |
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"17C90A35121E1727"
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AVQCVAJRVAOEDS-UHFFFAOYSA-N
|
00000000000000000000001000000000000010000000000000000000010000100100000000000000010100001100000110000000000001100100010011010111010000000110100110110010111111010111110
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D82FA961CAF5D039_94254B6FDEC5B6DF_6031_UN
| 21 |
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"4EE7AD45F45AF7D6"
|
NGGFADZIKDUUPD-UHFFFAOYSA-N
|
00000000000000000000000000000000001010000000001000000000010000100110000000101000010100001100000110010000000101101001010011010110000000100100000010100110111111011110110
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O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC[C@@H](N)C3CC3
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9F43700D1959E4CD_13A4484D4470341A_6031_UN
| 20 |
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|
UOBDWRMVANEOAE-SNVBAGLBSA-N
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00000000000000000000001000000000000010000000000000000000010000100100000000000000010110001111000111000000100001110000011011010110110010000100001010110011111111110110110
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E2B09EE915658FE9_241D8369B7EDEA72_6031_UN
| 24 |
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KLQZHGPTMPGROK-UHFFFAOYSA-N
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00000000000000000000000000000000000010000010000000000000010000100100000010000000011100101110000111101000001101101000010011010110100010100110101010100011111111110111110
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O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(F)(F)C3CC3
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D9AA9E9B8DDE2F6E_2E9518EAAFC2C41E_6031_UN
| 20 |
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"F457FEC0855D8517"
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WQUIOJZCLHSHJT-UHFFFAOYSA-N
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00000000000000000000001000000000000010000010000000000000010000100100000000000000010100001100000110000000000101101000010011010110110000100100000010110010111111010110110
| 4.561174 |
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