product_name stringlengths 43 43 | product_smiles stringlengths 23 83 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
"051211970110FFDC_B96D8B20AFD74DAC_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCC1=CSC(=C1)C(OC)=O" | 21 | "2E471FBA68EACE92" |
"4A2671213A283B1A_C702476D00CB2999_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCC2=CC1=C(C=CC=C1)[NH]2" | 21 | "2E471FBA68EACE92" |
"5EC684C291D5EE4C_21FE1358DE2D231E_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC(C)(N)C1=CC(=CC=C1)N" | 21 | "2E471FBA68EACE92" |
"FC0364AE4F68BA06_72C97E369B1D9DA3_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=CC(=C(OC)C(=C1)Br)Br" | 21 | "2E471FBA68EACE92" |
"4567940D1C344043_0A888D82FD56E5DD_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC2(CC1CO1)CCOCC2" | 21 | "2E471FBA68EACE92" |
"2485CCBFC660EB21_60AA814B5730AC24_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=CC2=C(C=C1)C=NC=C2" | 21 | "2E471FBA68EACE92" |
"DC98CD09CEB248DD_07B4DD459526DCDD_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=CC(=C(SC)C(=C1)F)F" | 21 | "2E471FBA68EACE92" |
"311B8DA44B62EFCF_511917BD2AEC00B5_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC(NC)C1=C(C=CC=C1)C" | 21 | "2E471FBA68EACE92" |
"967FA34B6B6D0130_9BDEB2173A723A08_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=NC(=CS1)C2OCCO2" | 21 | "2E471FBA68EACE92" |
"DEBFB28AF2706A5A_908F706F8ADB02E3_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=C(N=CC(=C1)[N](=O)=O)Br" | 21 | "2E471FBA68EACE92" |
"C4059D2CA3C718AE_F067F4C44C55A276_6031_DP" | "O(C(=O)CNCC(F)(F)F)C[C@@H]1CNC[C@H]1C2=CSC=C2" | 21 | "2E471FBA68EACE92" |
"A46FD7FDBA5BE0D4_81270A239AA08683_6031_DP" | "O(C(=O)CNCC(F)(F)F)CC1(CN)COCC(C)(C)N1" | 21 | "2E471FBA68EACE92" |
"83EA3CCED4CED1A0_50510F2DAB57D516_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=NOC2=C1C=CC(=C2)Cl" | 21 | "2E471FBA68EACE92" |
"6B7F25725A68FD32_416777CBB87E3236_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=CC(=C([NH]1)C)C(OC)=O" | 21 | "2E471FBA68EACE92" |
"F08AA083A09734DF_90706306AF446C17_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1(CN(C)C)COCCN1" | 21 | "2E471FBA68EACE92" |
"55BC76F0DE894D23_42E707ACA8A5A9CC_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=NC(=C(N(C)C)O1)C#N" | 21 | "2E471FBA68EACE92" |
"30A4C29E1FA834BA_470CD65282B9485F_6031_UN" | "O(C(=O)CNCC(F)(F)F)C[C@@H]1C2=C([C@H](N)C1)C=CC=C2" | 21 | "2E471FBA68EACE92" |
"FCAED84C661342FE_DD85DA30ABDE1C61_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=NN=C([N]1C)C(F)(F)F" | 21 | "2E471FBA68EACE92" |
"CE9C766EC5E563E2_5EAABF009C744898_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=CC=CC(=C1OC)OC" | 21 | "2E471FBA68EACE92" |
"31BB888C7A535DEA_402FF6C54CA85A2D_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=CC(=C(C(=C1)C)CN)C" | 21 | "2E471FBA68EACE92" |
"BB95064103CB2C28_D40208E169073C43_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=C(C=CC(=C1)OC)OC" | 21 | "2E471FBA68EACE92" |
"F09ACF3FB2238B9E_FC502B96CB409EE8_6031_UN" | "O(C(=O)CNCC(F)(F)F)C[C@H](N)CCC1=CC=CC=C1" | 21 | "2E471FBA68EACE92" |
"4F72F139D33CDC32_58CDE41E752D2FF9_6031_UN" | "O(C(=O)CNCC(F)(F)F)C[C@@H](N)CCC1=CC=CC=C1" | 21 | "2E471FBA68EACE92" |
"2F0630B8AAB464D7_4D3B1D0EA61682C3_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC12CCCC1(OC)OCC2" | 21 | "2E471FBA68EACE92" |
"DE73DC728A439351_76C5F3E7E502D0AF_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=CC2=C(C=C1)C=CC=N2" | 21 | "2E471FBA68EACE92" |
"B0BD3E6EDD9B1122_B778E433E410D9B2_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=C(C)OC(=C1)C(C)(C)C" | 21 | "2E471FBA68EACE92" |
"C5ABEFE994AA6817_EE97AC59EAEA65C2_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCN1CCCC2NCCC12" | 21 | "2E471FBA68EACE92" |
"8B5E0203ADA1D32B_0C799A80C971C6DB_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1(CCNCC1)C(F)(F)F" | 21 | "2E471FBA68EACE92" |
"B0921FC9E58BDF57_2155B4E7DFF2AFAE_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=CSC(=N1)C2OCCO2" | 21 | "2E471FBA68EACE92" |
"ED4D773D0CDA3595_5E0B87E5AA216BAF_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC(CCCCCCCC)N" | 21 | "2E471FBA68EACE92" |
"18A87DB77997D68B_ED808EBC781AF144_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC12N(CCNC1)CCOC2" | 21 | "2E471FBA68EACE92" |
"B9C72E9BBD94798D_AE34729820ACD763_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1CCN1C2CCOCC2" | 21 | "2E471FBA68EACE92" |
"0926E1EC4FEC8CCD_41F124C77D4FDB65_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC(F)(F)C1=CC=C(C=C1)F" | 21 | "2E471FBA68EACE92" |
"98729AC623B4A340_4279594AF2AEC447_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=CN=CC(=C1)C(OC)=O" | 21 | "2E471FBA68EACE92" |
"BC5B2E321388F739_9D12BD4AA2813045_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=C(C=C(OC)C=C1)OC" | 21 | "2E471FBA68EACE92" |
"A868C7EBF013EAED_1B7D5FE824D0CFB8_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1(CCC1)C2CCCCO2" | 21 | "2E471FBA68EACE92" |
"1B3A229D221AE669_0C2256F60A10505D_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1CC2CCC(C1)[S]2(=O)=O" | 21 | "2E471FBA68EACE92" |
"BD05ECD4DD891169_11B6F4565E1CEC2B_6031_DP" | "O(C(=O)CNCC(F)(F)F)CC1CCC2(CN1)CCCC2" | 21 | "2E471FBA68EACE92" |
"31ACB0DDDCEC0A0B_A7A0FBDA132C237A_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCC1=CC2=C(C=C1)OCO2" | 21 | "2E471FBA68EACE92" |
"461102393AE0EBF3_51812D4265E7BF4B_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC(C)(N)C1=CC(=CC=C1)Br" | 21 | "2E471FBA68EACE92" |
"A8A5FF080D6E7EC8_E73D484AC4549029_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=CC(=NN=C1C2CC2)C" | 21 | "2E471FBA68EACE92" |
"5E1920624A0F7AAA_B0AE81691B3BB4AF_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=C(CC(C)C)C=CC=C1" | 21 | "2E471FBA68EACE92" |
"F1FFB32D17C48413_0A2C872096D106AB_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCOC1CC[S](=O)(=O)CC1" | 21 | "2E471FBA68EACE92" |
"01B63640F314FC82_E497E0A88D1FD228_6031_DP" | "O(C(=O)CNCC(F)(F)F)CC1CNCC12CCNCC2" | 21 | "2E471FBA68EACE92" |
"1CAA4F50634B2DAB_0AC0CA2666D7451B_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCOC1(CN)CCCCC1" | 21 | "2E471FBA68EACE92" |
"B0CFB18AF9B76307_A6E02FE2CB4E6566_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC2CCOC1(CCCC1)C2" | 21 | "2E471FBA68EACE92" |
"8CD086E71952BFE8_46089FB2D7F34808_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC(N)CCC1=CC=NC=C1" | 21 | "2E471FBA68EACE92" |
"AFBCE6375CEEFA5F_742A98E07F702EEB_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC[N]1N=C(C)C(=C1N)C#N" | 21 | "2E471FBA68EACE92" |
"58C84FD5F563BF75_14F371629C93B97C_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCOC1(CN)CCSCC1" | 21 | "2E471FBA68EACE92" |
"E25BC502ACD1F774_BEEB0EF948E0C496_6031_UN" | "O(C(=O)CNCC(F)(F)F)C[C@@]12[C@@](C1)(CNC2)C(F)(F)F" | 21 | "2E471FBA68EACE92" |
"CEB0D776FA6D046F_F31A1A3C1D03DAC3_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCOCC[N]1C=C(Br)C=N1" | 21 | "2E471FBA68EACE92" |
"601A2149A10B59FA_9C500A9CA14BF387_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCCOC1=NC=C(C=C1)Br" | 21 | "2E471FBA68EACE92" |
"8E9DA1B72DF0D382_0D6761433C4071EC_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=C([NH]N=C1C(OC)=O)Cl" | 21 | "2E471FBA68EACE92" |
"D6201467A47C9147_CEE19C6E0E86251F_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=C[N](C)N=C1C(C)(C)C" | 21 | "2E471FBA68EACE92" |
"5E0A1FAE6B460719_703F2AEDFF3CEB3A_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCC2=CC1=C(N=CC=C1)[NH]2" | 21 | "2E471FBA68EACE92" |
"1E8B8DD2A153F0B5_E5A004D4C86DEDF9_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=CC(=N[N]1C)C(F)(F)F" | 21 | "2E471FBA68EACE92" |
"44E3BC0F355D4A60_391A111067DEAA60_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC2CCC1=C(C=CN=C1)N2" | 21 | "2E471FBA68EACE92" |
"CA3E2208D4138CD7_270E4097E1EBDB1E_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=C([N](C)N=N1)C(F)(F)F" | 21 | "2E471FBA68EACE92" |
"08C65B78F128A6D4_E7EBA11A0D360C3B_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCC1=NN=C2COCC[N]12" | 21 | "2E471FBA68EACE92" |
"D3A91FE8DABBC178_4E46BCAE38D90C29_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=CC=C(C=C1)[S](=O)(=O)O" | 21 | "2E471FBA68EACE92" |
"4F7A621EF8057ACB_05CA2AF8F52ECCC3_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1(C(C)(F)F)CCOCC1" | 21 | "2E471FBA68EACE92" |
"18D81854A94E0864_D7EE51D2ADB3B3FB_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCC(N)C1CCCCCC1" | 21 | "2E471FBA68EACE92" |
"8B4CC20B024F2CE3_A64B0598B8D34DF9_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=C(C=CC=C1)[S](=O)(=O)O" | 21 | "2E471FBA68EACE92" |
"5B45D88DC5E05616_1E43762D2C6B7A08_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=CC(=NC=C1Br)OCC" | 21 | "2E471FBA68EACE92" |
"260D2B2D2EA6BDB6_5C632D492BDC0D38_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC2COC1(CCCCC1)O2" | 21 | "2E471FBA68EACE92" |
"E2B2402BAD386E53_4FD485AC733452E5_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC(CCC(OCC)=O)(F)F" | 21 | "2E471FBA68EACE92" |
"2E0BF51987BF579F_C4A2A95CF0D964C4_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCC(N)C1=CC=C(C=C1)Br" | 21 | "2E471FBA68EACE92" |
"91201138E65A7C8B_6BE41B49C88A9ABB_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCC(C1=CC=CC(=C1)C)N" | 21 | "2E471FBA68EACE92" |
"83A447F2EC57DBFB_D4A32ADA5D5E7FEB_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=CC(=CN=C1)C(F)(F)F" | 21 | "2E471FBA68EACE92" |
"C95D49890800197A_0867A52A36A87438_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC(CN)CC1=CC=CC=C1" | 21 | "2E471FBA68EACE92" |
"19D7B57C9C40FA02_7FA568D80AD514DF_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCN(CC)C1=CC=CC=C1" | 21 | "2E471FBA68EACE92" |
"818095EFBBEFD75F_66F79462A24D2861_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC#CC1=C(C=C(C=C1)Cl)Cl" | 21 | "2E471FBA68EACE92" |
"5183E3A8BB37B2B5_ACCD8FFB308159BD_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC2=C1OCCC1=CC(=C2)Br" | 21 | "2E471FBA68EACE92" |
"8C0B094A01F55F89_C1331BCB5004C54F_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=C(C=C(C=C1)[N](=O)=O)Br" | 21 | "2E471FBA68EACE92" |
"9812B5BDE9E1AFF0_0B984AB39142D93A_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCNC1=C(C=C(C=C1)F)F" | 21 | "2E471FBA68EACE92" |
"134B2F52675526DF_8A2BAA3DF9B7196F_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCNC1=CC=C(C=C1)C#N" | 21 | "2E471FBA68EACE92" |
"05D4F0993A52D9BF_AB75AE75075FCF39_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1NCCC2=C1C=CC=C2" | 21 | "2E471FBA68EACE92" |
"6131928D9D9158E9_0188A0CC76A80F9B_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCCC1=C(C(=CC=C1)F)F" | 21 | "2E471FBA68EACE92" |
"D951DBEA10B2B8CE_361ECE8F02CEE2AB_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=CC2=C(C=C1)N=CC=C2" | 21 | "2E471FBA68EACE92" |
"6B0983DA516279AF_6AB9066A788A2061_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCCOC1=CC=C(C=C1)F" | 21 | "2E471FBA68EACE92" |
"E648D65543489EDE_361994E691DEE5EA_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=CN=C(O1)C2=CC=CS2" | 21 | "2E471FBA68EACE92" |
"3E7D7445753F3EE8_C17B8810E87D182D_6031_DP" | "O(C(=O)CNCC(F)(F)F)CC1(C(OC)=O)CCNCC1" | 21 | "2E471FBA68EACE92" |
"1D87A4786325BC3B_1098FDA79719191C_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=CC=C(C=C1)OCC=C" | 21 | "2E471FBA68EACE92" |
"96B4CB70329A2376_81F82B4219ED03DC_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCC1=C(OC)C=CC(=C1)Cl" | 21 | "2E471FBA68EACE92" |
"F27137579BA03D21_2A6C13BE8A27329D_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1CC3(C1)CC2(CCC2)C3" | 21 | "2E471FBA68EACE92" |
"E3DDE698215E95EA_06D2F4D090B54692_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCC1=CC=C(OCC)C=C1" | 21 | "2E471FBA68EACE92" |
"096E0BE5CF072576_639AD45C2EAFD849_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC12CNC(=O)N1CCOC2" | 21 | "2E471FBA68EACE92" |
"F68F21D51E36F2E1_064D34A9DE486A52_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1CC1CC2=CC=CC=C2" | 21 | "2E471FBA68EACE92" |
"962AA28A5BF7A783_B45AEE5F9FDAA389_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC[C@H]2[C@H]1C[C@H](C1(C)C)CC2" | 21 | "2E471FBA68EACE92" |
"CCC755625FB7DCC8_445AB672A85F7485_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=C(C=CC(=C1)F)[N](=O)=O" | 21 | "2E471FBA68EACE92" |
"BA8C169898A7C7CC_29CDA91DB6FBF2DF_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC(C(OCC)=O)(CC)CC" | 21 | "2E471FBA68EACE92" |
"482C75AAC232A8B5_53F99C6AAC7A4D36_6031_UN" | "O(C(=O)CNCC(F)(F)F)CCC1=CC[C@@H]2C(C)(C)[C@H]1C2" | 21 | "2E471FBA68EACE92" |
"BA74DEF9565AA048_CBD33FE96FB4C454_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=N[N](C(=C1)C(OC)=O)C" | 21 | "2E471FBA68EACE92" |
"C92CBBEAB870CB97_EC7881A3D3B7861F_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1=CC(=CC(=C1)F)[N](=O)=O" | 21 | "2E471FBA68EACE92" |
"2870C9D8AB979495_7268D19AAC62D893_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC2(CC1=CC=CC=C1)CC2" | 21 | "2E471FBA68EACE92" |
"FCB420296FFDFFFE_2494C175B8531DC8_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC2=C([N]1C=CC=CC1=N2)Br" | 21 | "2E471FBA68EACE92" |
"F8353B8B3529D273_66631EC62E285C59_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC2=NC1=C(CCCCC1)S2" | 21 | "2E471FBA68EACE92" |
"9B23FD6B169824C9_FA9F3CF3ACC3151C_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1CN(C1)C2=NC=CC=C2" | 21 | "2E471FBA68EACE92" |
"829CF84043EF8DB3_5382D4D5C6E13FBA_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1CC2(C1)NC(=O)NC2=O" | 21 | "2E471FBA68EACE92" |
"0828027C48B7D88E_DEC66E7C858B2472_6031_UN" | "O(C(=O)CNCC(F)(F)F)CC1(N)CCC(CC1)C(F)F" | 21 | "2E471FBA68EACE92" |
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