product_name stringlengths 43 43 | product_smiles stringlengths 23 83 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
"2E84DFC583A3B576_40739FA797A13E74_6031_UN" | "CCC(CC(=O)OCCC[N]1C=CN=C1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"931EB98850A58450_54FC4237311B6737_6031_UN" | "CCC(CC(=O)OCC1(OC)CNCC1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"A7918B1AEA9A3CD5_65D389C191A3603D_6031_UN" | "CCC(CC(=O)OCC1=CC=NC(=N1)N)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"1DB87C729EE3B512_93837FDF9DD004E9_6031_UN" | "CCC(CC(=O)OCC1=CC=C(CC)S1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"13EEFF502095DA29_9A5E33E141D130BF_6031_UN" | "CCC(CC(=O)OCCCC(CC)CC)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
"3A65AC9615FF7EFF_9C3A7D2D19F289E7_6031_UN" | "CCC(CC(=O)OC[C@H]2[C@@H]1CNC[C@@H]1C2)C3=CC=CC=C3" | 21 | "99BC2B0F65547B51" |
"9575D7B792EA53EC_F01AD3659161B415_6031_UN" | "CCC(CC(=O)OCCN1CC(CC)C1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"50E5AC3B98E51489_1F9895210557E522_6031_UN" | "CCC(CC(=O)OCC1=NOC(=C1I)C)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"DB5818176E9999D4_FAAEC9F11E616B53_6031_UN" | "CCC(CC(=O)OCC1=CC=CC(=N1)N)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"FD099A5AFA6BA490_C2368438A36DFC25_6031_UN" | "CCC(CC(=O)OC[C@H]2[C@H]1CNC[C@H]1C2)C3=CC=CC=C3" | 21 | "99BC2B0F65547B51" |
"5ABA2DA36C7D40AF_5BF1513AF08BE040_6031_UN" | "CCC(CC(=O)OC[CH]1CC[C](=[CH2])CC1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"EB98D91A979C21FE_E098773B91FD0235_6031_UN" | "CCC(CC(=O)OCC1COCCCO1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"8C64650DA5867B95_330A1E5691EF66E1_6031_UN" | "CCC(CC(=O)OCC1(C(C)(F)F)CC1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"56D8FB9EFA5C2DA4_F3ABD78F0619D6F1_6031_UN" | "CCC(CC(=O)OCC1CCCCCO1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"B22E23B2BF4B9795_665FEFDE9E931DD2_6031_UN" | "CCC(CC(=O)OCC1=NC(=CC=C1)F)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"8504180BED554DC3_B097B6FE91D09537_6031_UN" | "CCC(CC(=O)OC1=C(C(NN=C1)=O)Cl)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"887D89C9E45533B3_88B5E2ABBAB94885_6031_UN" | "CCC(CC(=O)OCCC1=CC(=CS1)Br)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"4436263F3B2A35D7_7F903E47F0494BE7_6031_UN" | "CCC(CC(=O)OCC12CC(C1)CCO2)C3=CC=CC=C3" | 21 | "99BC2B0F65547B51" |
"C9117DAE2DDD6D99_B11375DF8D1560C8_6031_DP" | "CCC(CC(=O)OCC=C1CCNCC1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"207E20E5256680DF_30A16B347B46CA56_6031_UN" | "CCC(CC(=O)OCC1C2CCC(N1)C2)C3=CC=CC=C3" | 21 | "99BC2B0F65547B51" |
"5AB2C48D5978588E_C6BC7D21D6A928B0_6031_UN" | "CCC(CC(=O)OC[C@@H](N)C1=N[NH]C=N1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"16397DBBD5545DDC_2B05EA418841F49A_6031_UN" | "CCC(CC(=O)OCC1(CC(C)(C)C1)C)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"7000206AAF1F48B4_6423EFE21BD74FDF_6031_UN" | "CCC(CC(=O)OCC1(C)C[S](=O)(=O)C1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"4B0C1B5008C63A78_CEA04BF46FB809BE_6031_UN" | "CCC(CC(=O)OCC1=CN=C([N]1C)Br)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"84DB9632C2729AAA_4989293D47775B4D_6031_UN" | "CCC(CC(=O)OCC1=NC(=C[N]1C)C)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"020382CB2F703A0F_A8395F1844C90098_6031_UN" | "CCC(CC(=O)OC[C@@H]1C[C@@H]1C(F)(F)F)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"5A994CF2A200E1E0_CB7A3D7EE34A732A_6031_UN" | "CCC(CC(=O)OC[C@@H]1C[C@@H](OC)CN1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"9AA2A3D1DE8B2343_2F407807832DC7B7_6031_UN" | "CCC(CC(=O)OCCC1NCCNC1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"BD2727F73ACFE8F3_2E5D3307D389D2A5_6031_UN" | "CCC(CC(=O)OCC(C)(C)CCC#N)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
"D18B76E78E68E715_54AA72B672FCD670_6031_UN" | "CCC(CC(=O)OCC[N]1N=CC=C1N)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"CE36F9B2302E08A4_DA670F8789156080_6031_UN" | "CCC(CC(=O)OC1=COC=C(Br)C1=O)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"A1068FA4F08F6CC0_5594FF2CBCDAA494_6031_UN" | "CCC(CC(=O)OCC1=NN=C(CN)[NH]1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"C61FCE2E7684FE6D_1D711BF5E52CEE62_6031_UN" | "CCC(CC(=O)OCCC1=CN=C(N)S1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"11E4739999FE1780_B5DF9D8064B7F029_6031_DP" | "CCC(CC(=O)OCC1CC(CN1)(F)F)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"2F8C9D78B3824D05_DCE727D6F8B786C3_6031_DP" | "CCC(CC(=O)OCC1COCCNC1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"491A0DA4A2A5711F_D3EC3DD9AA0774E5_6031_UN" | "CCC(CC(=O)OCC1=CC=C(C=C1)F)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"A091E8F5DA526A73_51895023A1F41B7C_6031_UN" | "CCC(CC(=O)OCCN(CC)CCN)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
"696A47A27505FF93_A2A661013F611A20_6031_UN" | "CCC(CC(=O)OCC(C)(C)NC1CC1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"759E9DD0A7009D56_999A2B7FCCA57821_6031_UN" | "CCC(CC(=O)OCC12CCC(CC1)C2)C3=CC=CC=C3" | 21 | "99BC2B0F65547B51" |
"86D3FC552520D0CE_2EBFDB6E03534B85_6031_UN" | "CCC(CC(=O)OCC1=CC(=CN=C1)F)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"579C9317015FE572_80DF60F029868210_6031_UN" | "CCC(CC(=O)OCCCCOC(C)C)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
"1032796667A09215_5E0BB41F0489DF1F_6031_UN" | "CCC(CC(=O)OCC1=CC(=N[N]1C)Br)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"86983BC778AB0B58_8C714E59518EC8DF_6031_UN" | "CCC(CC(=O)OCCCNC1COC1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"C9117DAE2DDD6D99_F02651C733618DF1_6031_UN" | "CCC(CC(=O)OCC=C1CCNCC1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"4D736D934A14A615_74A79676B6562825_6031_UN" | "CCC(CC(=O)OCC=C1CCOCC1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"972F9199896B1E37_11CA58BE90AC9474_6031_UN" | "CCC(CC(=O)OCCCOCC1CC1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"02233349E2DD9D47_5CF381823AEBB38F_6031_UN" | "CCC(CC(=O)OCC1CC(C)(C)NC1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"5C30396172AA2771_E3F74CFFF81D42CD_6031_UN" | "CCC(CC(=O)OCC(C)(C)CCC#C)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
"8BE8DE4CDD4BF747_5BC0B1F04017C2E5_6031_UN" | "CCC(CC(=O)OCCC1=CN=C(Cl)S1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"D00C4A6A6985CEB4_13F6FF003D096C99_6031_UN" | "CCC(CC(=O)OCC1CC(C(C)C)C1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"53C36F665146E2B0_D46F464C32B85275_6031_DP" | "CCC(CC(=O)OCC1=C(CN)C=CS1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"D70A53CE9CD4A402_71943A9C7ABCAC2F_6031_UN" | "CCC(CC(=O)OCC1CCNCCO1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"E5F9603FCD645E99_AB825095796C8112_6031_UN" | "CCC(CC(=O)OC[C@H]1CCCN1CC)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"7694BB806DC8C71C_01C1E06298820DAC_6031_UN" | "CCC(CC(=O)OCC[S](F)(F)(F)(F)F)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
"2F8C9D78B3824D05_067DF4274A6DF366_6031_UN" | "CCC(CC(=O)OCC1COCCNC1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"EC37C723D681F1AA_E4529C59EA27541D_6031_DP" | "CCC(CC(=O)OCC1(N)CC(F)(F)C1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"7DA287EB6C960809_DA3E001B023143DB_6031_DP" | "CCC(CC(=O)OCC1(CCNCC1)C)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"E2F4389ED6570975_145B0A17519242DE_6031_UN" | "CCC(CC(=O)OCC1=NC(=CS1)CC)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"F71BB1271CD5B245_1B82E4321250926E_6031_UN" | "CCC(CC(=O)OCCC(N)C1CCC1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"A794F7FA811497DF_584DBA3C77BEFBF6_6031_UN" | "CCC(CC(=O)OC[C@]1(C)CCC[C@H]1N)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"09804A7D0DAEE55B_1FE798B648AEA3C3_6031_UN" | "CCC(CC(=O)OCC[N]1N=C(C)C=C1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"2FD52076B933D851_90E7F0BEF437BDED_6031_UN" | "CCC(CC(=O)OCC(COC)(C)CN)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
"23C06D83BFF046AA_A66EEAE630057FD3_6031_UN" | "CCC(CC(=O)OCCCN1CCCC1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"91E04EEA2649F7EB_424621B7CAD0EC38_6031_UN" | "CCC(CC(=O)OC[C@@H](NC)CC(C)C)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
"F166102AEF71A444_5B93161D93E53305_6031_UN" | "CCC(CC(=O)OCC1(CN(C)C1)CCl)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"65F7CE731003850E_FA5165673DE4B9B7_6031_UN" | "CCC(CC(=O)OCC1=C(C=CS1)C#N)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"DB7D243A8478CC0F_090D90E9C38F34B2_6031_UN" | "CCC(CC(=O)OCC1=N[N](C)C(=C1)N)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"53B5017698A29BEC_50D9656D1F6D180A_6031_UN" | "CCC(CC(=O)OCC1CCCCC=C1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"170C5457E0064D31_D848CE42B8DA1007_6031_UN" | "CCC(CC(=O)OCC1=NC(=NO1)CC)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"DF97D6E1BD9C97D9_79C7900F856C1787_6031_UN" | "CCC(CC(=O)OCC=CCCCCC)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
"4B811C2BCBC5CB30_BB4205F39BF82B4C_6031_UN" | "CCC(CC(=O)OCCNCCC(C)C)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
"3744260F5077F73A_27F75FF7F996D1F6_6031_UN" | "CCC(CC(=O)OCC1=C(C)ON=C1Br)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"AB767BBD067DC5D3_FDD325EBAE5DCB3C_6031_DP" | "CCC(CC(=O)OC[C@H]1NC(OC1)(C)C)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"40600C6B44D393FE_D3214BB63819BCB9_6031_DP" | "CCC(CC(=O)OC[C@@H]1NC(OC1)(C)C)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"4C1DCA174DCB51E6_D5477C07567B7B8E_6031_UN" | "CCC(CC(=O)OCCN(CC)C(C)C)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
"35172A017E7F0844_FF63E0FE7134C69F_6031_UN" | "CCC(CC(=O)OCCNCCN(C)C)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
"5E713A6943A165DC_4B329C8A55CFD1E9_6031_UN" | "CCC(CC(=O)OC[C@@H](C(OCC)=O)N)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
"B3EBA2E58BF0E870_10CD6B299283C7DA_6031_UN" | "CCC(CC(=O)OCC1=CC(=C(Br)S1)Br)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"B716A16459001ADD_5ED8B5953E2594FD_6031_UN" | "CCC(CC(=O)OC[C@@H]1C[C@@H](C)OCC1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"BC65B6D33F7F5192_578D28CFE7ED58A0_6031_UN" | "CCC(CC(=O)OCC(CC(CC)C)C)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
"97B236D6759F13EC_99478B31A6263CE0_6031_UN" | "CCC(CC(=O)OCCSC(C(C)C)=O)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
"14322333CE18D9E3_084EDB85A26C81FD_6031_UN" | "CCC(CC(=O)OCCSCC(OC)=O)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
"6E2C548ED89AA45B_54C4BB124DA1B96A_6031_UN" | "CCC(CC(=O)OCC1COC(CI)C1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"393D18E4FFFAFB42_F663898ABE573D97_6031_UN" | "CCC(CC(=O)OCC(C)C(C)N(C)C)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
"576CD3A539FEC404_F267C4BDE3508882_6031_UN" | "CCC(CC(=O)OCCSCC(F)(F)F)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
"308D0F5F00FB9E0E_61B838FA9842CF54_6031_UN" | "CCC(CC(=O)OCC(C)[N]1C=CN=N1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"D47FFBBC09D9D476_DBACA748B2608A4E_6031_UN" | "CCC(CC(=O)OCC1(CCOC)CC1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"F1E1DB4160D8B79C_46EAF613DA561302_6031_UN" | "CCC(CC(=O)OCC(C)(N)C(F)(F)F)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
"EC37C723D681F1AA_C05B543606D87E77_6031_UN" | "CCC(CC(=O)OCC1(N)CC(C1)(F)F)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"59462C591303A566_3F2953361E715D0E_6031_UN" | "CCC(CC(=O)OC[C@H]1[C@@H]2CC[C@H](C1)N2)C3=CC=CC=C3" | 21 | "99BC2B0F65547B51" |
"DD37C22DA3B2D164_888E0855C67F5392_6031_UN" | "CCC(CC(=O)OC[C@@H]1CC(C)(CN1)C)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"1A14D9F236587EF8_A13DB84B8853D727_6031_DP" | "CCC(CC(=O)OCC1(CCCN1)CCl)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"5E8996411D9AC93B_97A41D7E1525A298_6031_UN" | "CCC(CC(=O)OCC2CC1(CC1F)C2)C3=CC=CC=C3" | 21 | "99BC2B0F65547B51" |
"D253FD44238A1F51_CF3B5EED4218DA38_6031_UN" | "CCC(CC(=O)OC[C@@H]1C[C@H]2C[C@@H]1C=C2)C3=CC=CC=C3" | 21 | "99BC2B0F65547B51" |
"AF419C549941091E_2958AE93AD33A4C4_6031_UN" | "CCC(CC(=O)OCC1COC(CN)C1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"9B551BBD4E0F7B17_63348CD54E027F49_6031_UN" | "CCC(CC(=O)OCC2(C)CC1OC1C2)C3=CC=CC=C3" | 21 | "99BC2B0F65547B51" |
"9573156D35637B6C_096A4C00F4501EFE_6031_UN" | "CCC(CC(=O)OCC[N]1C=C(Br)C=N1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"B75872775A974AE1_C01C02C0DAE64B11_6031_UN" | "CCC(CC(=O)OCC1CCC=CCC1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"800F0F242A020D58_163537C5471E5E90_6031_UN" | "CCC(CC(=O)OCCC1OCCC1C)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"6A23B1C198237453_D8226FE11CAA0F77_6031_UN" | "CCC(CC(=O)OCC1=NC(=CC=N1)Cl)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
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