product_name stringlengths 43 43 | product_smiles stringlengths 23 83 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
"B8756576EDCA38A0_048BA61162A488BB_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCCNCC1=NC=CC=C1" | 21 | "2E471FBA68EACE92" |
"D508D361414940F8_CABC2E45A64D3AA6_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCNC1CCCCCCC1" | 21 | "2E471FBA68EACE92" |
"3993AB15CA0F14D3_66210D19A878BE86_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCNCC1=CC=C(C=C1)Cl" | 21 | "2E471FBA68EACE92" |
"85B1A80024088208_C8C524CB6CCEB7D1_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC2=NC1=C(N=C(C=C1)Cl)[NH]2" | 21 | "2E471FBA68EACE92" |
"BC2DB980902372B0_4C7C063E57D3F86E_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC(CC1=C(C)C=CC=C1)N" | 21 | "2E471FBA68EACE92" |
"DDB636528FF2677F_37F16DA1AD3F0566_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCOCC(F)(F)C(F)(F)F" | 21 | "2E471FBA68EACE92" |
"9B92A156B8504E96_BF0330F36530CDCF_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=CC=C(C=C1)CCC#C" | 21 | "2E471FBA68EACE92" |
"BE8F8A4B06565ED7_07A2A75E416A9A66_6031_UN" | "O(C(=O)CNCC(F)(F)F)C[C@H](C)OC1=CC=C(C=C1)Cl" | 21 | "2E471FBA68EACE92" |
"5A5F87D92F5BFFF6_866F3DD8EFCDB7B8_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCNCC1=CC(=CC=C1)F" | 21 | "2E471FBA68EACE92" |
"0793AB393C3D8947_F9BEA931577B8913_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCNC1CCC(CC)CC1" | 21 | "2E471FBA68EACE92" |
"999458E4D7A6485A_C928B721D10D5203_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCC1=CC(=C(C=C1)N)OC" | 21 | "2E471FBA68EACE92" |
"405047273D0726E5_A010A6022CDDC347_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCNC(C)C1CCCCC1" | 21 | "2E471FBA68EACE92" |
"31536A2B070F596A_6284A2701D133BFB_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC(CN)CC1CCOCC1" | 21 | "2E471FBA68EACE92" |
"34361937F597DA7B_76C4898F6647CF40_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCSCCCCCCCC" | 21 | "2E471FBA68EACE92" |
"61998F8983E71501_98001ACAA6A43E39_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1CCC(CC1)OCC#C" | 21 | "2E471FBA68EACE92" |
"501AF8086978A566_3E8A537B76093D4B_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC(N)CC1=CC=C(C=C1)F" | 21 | "2E471FBA68EACE92" |
"3F3AEE45F4A66AC3_D65F35E65545DAFC_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCN(C)CC1=CC=CC=C1" | 21 | "2E471FBA68EACE92" |
"7326AE32189F9B45_17C11D973BD766E3_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC(CN)CC1CCCCC1" | 21 | "2E471FBA68EACE92" |
"59A05E29D14C935A_0C9F9384C50CF1D5_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC(CN)CC1=CN=CC=C1" | 21 | "2E471FBA68EACE92" |
"4F74140496BCE888_BCA8E52672DAD44E_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCNCC1=CC(=CC=C1)Br" | 21 | "2E471FBA68EACE92" |
"55F890069B674118_21E63E15AB3218A4_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC2CCC1=C(C=CC=C1)C2" | 21 | "2E471FBA68EACE92" |
"611156514D692126_02F1DB54064B50E0_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=NC=C(C(C)(C)C)C=C1" | 21 | "2E471FBA68EACE92" |
"149991210C6197BD_23E6970C8C475FDB_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCSC1=CC(=C(C=C1)N)C" | 21 | "2E471FBA68EACE92" |
"BC5186A58ACF6770_3DD406BC0B7CC89C_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC2=NC1=C(C=C(C=C1)Br)S2" | 21 | "2E471FBA68EACE92" |
"85BD31A0FE6F0302_04E4E1FA3BC03F17_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCOC1=CC(=CC(=C1)C)N" | 21 | "2E471FBA68EACE92" |
"167182F6DA578598_A41BCFE33F7FC088_6031_DP" | "O(C(=O)CNCC(F)(F)F)CC(CN)CC1=CC=NC=C1" | 21 | "2E471FBA68EACE92" |
"96FF5E16112A7935_D91B7549A47C3D82_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC2=CC1=C(N=C(C)S1)C=C2" | 21 | "2E471FBA68EACE92" |
"080978EA43181073_DB34E25CFBB29E5B_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC=CC1=CC=C(CC)C=C1" | 21 | "2E471FBA68EACE92" |
"D889927CCF131A75_6E3EC0F0B7AB844F_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCNCC1=CC=CC(=C1)C" | 21 | "2E471FBA68EACE92" |
"0EBA0D41D544AA3F_6E955040168FFD09_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC[N]1C=C(C(OC)=O)N=N1" | 21 | "2E471FBA68EACE92" |
"24B011A5268F37B8_8FC954F4B7BA2497_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=CN=C(C(C)(C)C)C=C1" | 21 | "2E471FBA68EACE92" |
"839F466CFE8E57AB_A7CB5D6AB70ECB4B_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=C[NH]C2=C1C(=CC=C2)F" | 21 | "2E471FBA68EACE92" |
"AD74D41F3DFC8C7F_AD3AB849E2246F7A_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCNCC1=C(N=CC=C1)Cl" | 21 | "2E471FBA68EACE92" |
"A73DC7171508A354_494414623FD4F803_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC(N)C1=C(C=CC=C1Cl)Cl" | 21 | "2E471FBA68EACE92" |
"FEF500B5DFAF2AC2_BEE2D43E2BC2BA6B_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC(N)CC1=CC=C(C=C1)I" | 21 | "2E471FBA68EACE92" |
"6625F7D127182C51_D6149D5DFD3D17B2_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCCOCC1=CC=CC=C1" | 21 | "2E471FBA68EACE92" |
"7097C5160791DB57_A459144ADA03D030_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCNC(C)C1=CC=C(Br)S1" | 21 | "2E471FBA68EACE92" |
"B808BC51BC83DFED_85FF394553582151_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCNCC1=C[N](CC)N=C1" | 21 | "2E471FBA68EACE92" |
"80CAE6166C76ADFD_169E3A3199BCAD59_6031_DP" | "O(C(=O)CNCC(F)(F)F)CC(CC1=CC=N[N]1C)CN" | 21 | "2E471FBA68EACE92" |
"79FCC0D38A8D1CEC_6BD46469B3F265D4_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1CCN(C(OC)=O)CC1" | 21 | "2E471FBA68EACE92" |
"BDE6FEA41BA78088_09561695B9A89BBE_6031_DP" | "O(C(=O)CNCC(F)(F)F)CC(CN)CC1=NC=CC=C1" | 21 | "2E471FBA68EACE92" |
"45D909E4FEABA402_D78145A5B9EE903B_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCC(N)CC1=CC=CC=C1" | 21 | "2E471FBA68EACE92" |
"7796BD09B6AC06AC_98E96F8011BDB703_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCC1(CCC#C)OCCO1" | 21 | "2E471FBA68EACE92" |
"C95D49890800197A_600C4AA0C01C08A3_6031_DP" | "O(C(=O)CNCC(F)(F)F)CC(CN)CC1=CC=CC=C1" | 21 | "2E471FBA68EACE92" |
"DE7F24C25AC86893_EE3C3F99F7894826_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC(C)OCC1=CC=CC=C1" | 21 | "2E471FBA68EACE92" |
"CDF091ABB46F6380_481DD517E2E16AC5_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=NC2=C(N=N1)C=CC=C2" | 21 | "2E471FBA68EACE92" |
"B46C76B909D44F6A_6C8C557B31C46F44_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCC(C)(C)C1=CC=CC=C1" | 21 | "2E471FBA68EACE92" |
"6EF4C54319194AEE_70E15C5195B950CC_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCOC1(CN)CCOCC1" | 21 | "2E471FBA68EACE92" |
"AC06653AD41F3095_C0D4BDFF855B580B_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1(N)CC2=C(C1)C=CC=C2" | 21 | "2E471FBA68EACE92" |
"CD59E0215BAB7A88_21F870A7D21170B7_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC(N)C1=C(C(=CC=C1)Cl)F" | 21 | "2E471FBA68EACE92" |
"257AC20E89ECEE1C_D39C7CE0CDDB75C5_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC2=NC1=C(C=C(C=C1)Br)O2" | 21 | "2E471FBA68EACE92" |
"188F8F2AE8F3EB2C_131BBC1BF6120AD7_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC(CN)C1=CC=C(C=C1)Cl" | 21 | "2E471FBA68EACE92" |
"0CAC95FBA81B774C_1DF37E13CE782A99_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1C(CCNC1)C(F)(F)F" | 21 | "2E471FBA68EACE92" |
"4CFA14E6299D5778_73E5777EBF52ACEC_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC(C)(N)C1=CC=C(C=C1)Br" | 21 | "2E471FBA68EACE92" |
"80010050473672A2_499B39664F89104E_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCCOC1=CC=C(N)C=C1" | 21 | "2E471FBA68EACE92" |
"3C261000BA5468A7_A3A7023241B1B88A_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC=CC1=CC(=CC(=C1)Cl)Cl" | 21 | "2E471FBA68EACE92" |
"7E33D1E4B93700B0_F58A8A19C1AAE286_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC(CN)C1=CC(=CC=C1)Cl" | 21 | "2E471FBA68EACE92" |
"0FA34FEA3F972A78_DEB3EDFB2CFDFC8C_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC(C)(CN)C1=CC=CC=C1" | 21 | "2E471FBA68EACE92" |
"02D5B38B426F4615_1BF0E2FD9432C2E4_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1CCN(CC(F)F)CC1" | 21 | "2E471FBA68EACE92" |
"B2647FC0650872BB_00A3F4D4D4EAB0FC_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCC2=C[N]1C=CC=CC1=N2" | 21 | "2E471FBA68EACE92" |
"6BF5B55E6AC7860C_E2A4625DF0E4DE94_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCOC1(CCOCC1)C#N" | 21 | "2E471FBA68EACE92" |
"49633153755C0023_9E49B49AD36759E0_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC2=CC1=C(C=CC(=N1)Cl)O2" | 21 | "2E471FBA68EACE92" |
"805D63A8D99065AF_394E24B395957A5C_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC=CC1=CC(=C(C=C1)F)F" | 21 | "2E471FBA68EACE92" |
"FC3912DBC039CF62_270A4B33C7F01EEF_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC(C)(C)C(N)C1=CC=CS1" | 21 | "2E471FBA68EACE92" |
"D040477C7A3534C5_2527F925C68A81BB_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=CC=C([S](C)(=O)=O)C=C1" | 21 | "2E471FBA68EACE92" |
"E8C537E396088908_D432CE78B72763E5_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=C(OC)N=C(C=C1C)C" | 21 | "2E471FBA68EACE92" |
"99D462A104CBC79B_D009F0CB07CC6C2B_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=CC(=NC=C1)OC(C)C" | 21 | "2E471FBA68EACE92" |
"9E4B5F811DCFFA55_2C5876613EE838C9_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=NC(=CS1)C(OCC)=O" | 21 | "2E471FBA68EACE92" |
"CC4E1D96C21BD72F_58BDE614E273035E_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC(C1(OC)CCC1)N=[N]#N" | 21 | "2E471FBA68EACE92" |
"36C8BB28FF80E069_BB6F517A8FDECD78_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=C([S](C)(=O)=O)C=CC=C1" | 21 | "2E471FBA68EACE92" |
"4F3F7F3473285EF1_C1C7495C0ED8DA16_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1OC2=C(OC1)C=CC=N2" | 21 | "2E471FBA68EACE92" |
"1C8EBD4FFBD394B7_B2D6B4DEDBB2B9B4_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=CC(=CC(=C1)I)[N](=O)=O" | 21 | "2E471FBA68EACE92" |
"E8F41E4B9D9332E9_5C0C4313CEDBEF63_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=N[N](C)C(=C1)C(F)(F)F" | 21 | "2E471FBA68EACE92" |
"FC55FFD9FDB134BA_199C83F549B947CF_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=CC=N[N]1C2CCCC2" | 21 | "2E471FBA68EACE92" |
"31D1ABEAFAFA0C00_EE5FFA5152C4CB2B_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC[N]1C=CC(=N1)C(F)(F)F" | 21 | "2E471FBA68EACE92" |
"54D5A33B937896B6_6437628DB8E04038_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=C(N=C(C(C)C)C=C1)C" | 21 | "2E471FBA68EACE92" |
"18435476B3287EE0_9B1B0794264C764D_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=NOC(=C1)C2=CC=CS2" | 21 | "2E471FBA68EACE92" |
"38A6EDAFF1B1C9B6_AFD222A0C0BBDA35_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC2(C(N)C1CC1)CCCO2" | 21 | "2E471FBA68EACE92" |
"AEF91DC287796C29_E83A06EC72E1539D_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=NOC(=C1)C2=CC=CO2" | 21 | "2E471FBA68EACE92" |
"31FB6B0FB6500992_3787C8011900A3E0_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=CC(=C(C)C=C1)[N](=O)=O" | 21 | "2E471FBA68EACE92" |
"E1D6E85618E68C31_A00C3181D321FF25_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=C[N](N=N1)C2CCNC2" | 21 | "2E471FBA68EACE92" |
"659F481A170315A5_EB6934A52B2A1856_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=N[N](C=C1)CC(F)(F)F" | 21 | "2E471FBA68EACE92" |
"48DF6A4BD2B40CA5_95A1535716502E3C_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC[N]1C=C(Cl)C(=N1)[N](=O)=O" | 21 | "2E471FBA68EACE92" |
"032F05D277DB0FF3_B9D8093B962C58C9_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=C[N](N=C1)CC(F)(F)F" | 21 | "2E471FBA68EACE92" |
"2A6BC510AB63D501_874A3665E2CCEB63_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1(NC(C)C)CCNCC1" | 21 | "2E471FBA68EACE92" |
"69CBCDE0E7D598B1_08CD63C4144EC2A1_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC(NC)C1=CC=C(C=C1)Cl" | 21 | "2E471FBA68EACE92" |
"14E78CCA7C892F3D_32EFD37BE5BFEE5E_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCOC1=C(C=C(C=C1)Cl)Br" | 21 | "2E471FBA68EACE92" |
"2F269F040661C983_9BE1013FC63591D7_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCCN(C)C1CCNCC1" | 21 | "2E471FBA68EACE92" |
"1EA2557D005A4DD5_30CBD516A08FFF43_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=C(N(C)C)N=CN=C1Cl" | 21 | "2E471FBA68EACE92" |
"89FC1B857C54AED7_772958AD53208E66_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC2=C1C=CC=CC1=CN=C2" | 21 | "2E471FBA68EACE92" |
"777CDE372DD830F0_5A8E388A5EBECA69_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCCC(N)C1=CC=CC=C1" | 21 | "2E471FBA68EACE92" |
"D3C0E8CF0002E7A2_0CBA52CB96E00A50_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC(F)COC1=CC=CC=C1" | 21 | "2E471FBA68EACE92" |
"6B15F0A477ACF318_5D99354A433E0A39_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCC(C(OC(C)C)=O)(C)C" | 21 | "2E471FBA68EACE92" |
"F876A5146DAF1DB1_E59042273901B8E0_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCCCC1=CC=C(N)C=C1" | 21 | "2E471FBA68EACE92" |
"34EC8CE6CEB9698A_30F9358DEA5EBCC4_6031_DP" | "O(C(=O)CNCC(F)(F)F)CCC1=C[N](CC(O)=O)N=N1" | 21 | "2E471FBA68EACE92" |
"C6B12533B1BD8F54_BB3AD66D4624E18F_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC2=CC1=C(C=CC(=C1)N)O2" | 21 | "2E471FBA68EACE92" |
"3375C60763309A91_354506AD02120434_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCNC1CC(OC(C)C1)C" | 21 | "2E471FBA68EACE92" |
"25DFFF5A26C2CC64_85C2E12140B8483A_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=NC(=C(C(OC)=O)S1)C" | 21 | "2E471FBA68EACE92" |
"ADD41FD0033C1ACB_BB4EC22C9EF0B841_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCNC1=C(OC)C=CC=C1" | 21 | "2E471FBA68EACE92" |
"8ADF3FD99D861CE4_60E462B3B68D3DC7_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCN1CCC2=C1C=CC=C2" | 21 | "2E471FBA68EACE92" |
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