product_name stringlengths 43 43 | product_smiles stringlengths 23 83 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
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"CB57944E72B32BC4_8C3B61AB3EB756CD_6031_UN" | "CC(CC(=O)OCC1=CC(=CC=C1)Br)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
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"EE8E65D3F4C01EC2_12D88C887C5D14CE_6031_UN" | "CC(CC(=O)OCC1=C(C)C=CC=C1)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
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"AE5252062CBCAFFB_5912D9433483EA9D_6031_UN" | "CC(CC(=O)OCC1(C)COCCN1)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"C3FE4B6E8CEF3140_5CB79CD2EDE7A8F4_6031_UN" | "CC(CC(=O)OCC1NCC(C)(C)C1)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"216822BDD8D07ECA_D2406420822650C6_6031_UN" | "CC(CC(=O)OCCCNC(C)C#N)C1=C(C=CC=C1)F" | 21 | "6AACA0BD498C39D5" |
"2BCE12ADEC6951A6_9C3154C238A5E1A5_6031_UN" | "CC(CC(=O)OCC1CC(OCC)C1)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"2C5CBFE0D1B6D715_A294824E14C62D33_6031_UN" | "CC(CC(=O)OC[C@@H]1C[C@H]1C(F)(F)F)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"99039AE85ED6AC8A_D637613B7D83F850_6031_UN" | "CC(CC(=O)OCC1CN(C)C(O1)=O)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"E5618FA4B78EBCCE_4617D609A267124C_6031_UN" | "CC(CC(=O)OCC1=N[N](CC)N=C1)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"FC7DCDDDFEB5F884_65ED32FBFB567896_6031_UN" | "CC(CC(=O)OCC1NC(=O)NC1=O)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"A087C370D02DE27E_C7FA75A2102A1060_6031_UN" | "CC(CC(=O)OCCC1=CCCCC1)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"7157CC1760909684_C6C7AACE37E98CCA_6031_UN" | "CC(CC(=O)OCC1CC2CCC1O2)C3=C(C=CC=C3)F" | 21 | "6AACA0BD498C39D5" |
"279E0DFA95CA22FC_990CF9185411E87B_6031_UN" | "CC(CC(=O)OCCC1=NC=N[N]1C)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"D12A7B3FC0502791_66D030EB735E2308_6031_UN" | "CC(CC(=O)OCC1CC2CC1C=C2)C3=C(C=CC=C3)F" | 21 | "6AACA0BD498C39D5" |
"6CF8A101BD41CF46_05D8200B55E23B8A_6031_UN" | "CC(CC(=O)OCC(CC)C(=O)OC)C1=C(C=CC=C1)F" | 21 | "6AACA0BD498C39D5" |
"40EFD1ADF7C07BC6_8462CA08616350A0_6031_UN" | "CC(CC(=O)OC[C@@H]1C[C@H](OC)CN1)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"B785242530AF2ACD_EAB79F4D64BFFDA8_6031_UN" | "CC(CC(=O)OCC1(COC)CCC1)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"C974971306E9CAC2_B861CA539275E563_6031_UN" | "CC(CC(=O)OCCOCCCOC)C1=C(C=CC=C1)F" | 21 | "6AACA0BD498C39D5" |
"7BC3EAEE11FE18AE_2A059517AE93ADFA_6031_DP" | "CC(CC(=O)OCCCC1CCCN1)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"11E6722ACF989A04_1883A8F0825C5183_6031_UN" | "CC(CC(=O)OCC1=CC=NC(=N1)C)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"FE673CE99C7350F8_EAFE8F343F69E1C7_6031_UN" | "CC(CC(=O)OCC1=CN=C(CC)S1)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"BE46807E4857D625_52A19F34E62A18E4_6031_UN" | "CC(CC(=O)OCCC1=C[N](C)N=C1)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"9E1AB363407A94FD_05F015CD3A7C84D2_6031_UN" | "CC(CC(=O)OCC1=C(C=CC=C1)Br)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"1652D71EFDA0EEFD_DFA8E1774C4C799C_6031_UN" | "CC(CC(=O)OCCC1=CN=CC=C1)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"781F064F30185A4F_DF7A34194B8D2F0C_6031_UN" | "CC(CC(=O)OCCNC(NCC)=O)C1=C(C=CC=C1)F" | 21 | "6AACA0BD498C39D5" |
"ADA68FA36C1E168A_9FC70F37DB1EA946_6031_UN" | "CC(CC(=O)OCCC1CCNCC1)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"3E5B38A4E3D1B311_C3B14D51352D45B1_6031_UN" | "CC(CC(=O)OCCC1CC(F)(F)C1)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"6DCD889DE3C6DDDF_296003D751BDE704_6031_UN" | "CC(CC(=O)OCC1=C(SC(=C1)Cl)Cl)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"98FFA692F847AC94_649740A0905741AD_6031_UN" | "CC(CC(=O)OCCCC1=C[NH]N=C1)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
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"E4994F04C0B91028_C8B2632D9CCA724D_6031_UN" | "CC(CC(=O)OCC1OCCN(C)C1)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
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"CB96AB50D501113D_FA5E92E3F4C29BF0_6031_UN" | "CC(CC(=O)OCC1=C(C=NC=C1)F)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
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"CAC36AA8A69AB44E_5BABD4EE99EDC886_6031_UN" | "CC(CC(=O)OCCOCC1CCC1)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"D50E9DC740258C44_8FE62865BECC7037_6031_DP" | "CC(CC(=O)OCC1(CCNCC1)N)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"095E9EDFC247E029_41E5A6308370AC36_6031_UN" | "CC(CC(=O)OCCC1(C)CC1(F)Cl)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
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"F85DD3087C5E6BDE_1D8C5B1B90667644_6031_UN" | "CC(CC(=O)OCC(OC)CC(C)C)C1=C(C=CC=C1)F" | 21 | "6AACA0BD498C39D5" |
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"A36505D179F080B9_87F9D34D983F432C_6031_UN" | "CC(CC(=O)OCC1CCC[S]1(=O)=O)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"DB53E16065C2EECA_E22B4A642D35D206_6031_DP" | "CC(CC(=O)OC[C@H]1C[C@@H](C)NCC1)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"2C3621B1730D97A4_40A2CA2495A7FA64_6031_UN" | "CC(CC(=O)OCC(OC)C1CCC1)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"A1B44BED91A453F7_8778D9F78990A169_6031_UN" | "CC(CC(=O)OCC(CN)CC1CC1)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"D4E828E134E1C9AD_DABCF0ACFAD6266D_6031_UN" | "CC(CC(=O)OCC1=CC=CC(=C1)C)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"25110E72E459D90B_1F204C10206F48E4_6031_UN" | "CC(CC(=O)OCC1=CC(=NC=C1)C)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
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