product_name stringlengths 43 43 | product_smiles stringlengths 23 83 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
"E5043DC8616D800D_60358E38E7C63011_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC[N]3C=C(C#N)C=N3" | 21 | "8F3229890AEE7886" |
"B5257F78B2390722_D763255BC93A42A7_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3CNCC34COC4" | 21 | "8F3229890AEE7886" |
"BCEC6E34D2205591_6DC828C98EDA199C_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3(COC)CC=CC3" | 21 | "8F3229890AEE7886" |
"3126563D21F98A27_EFE79D0FAA930FCD_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC34CCC(CC3)CN4" | 21 | "8F3229890AEE7886" |
"5F42D4DB44309E57_A4CCC14A94DD8A07_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OC[C@H]3[C@@H](CNC3)C4CC4" | 21 | "8F3229890AEE7886" |
"8B431C14FED371EC_51AB931615A2C4C0_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3=C[N](C(C)C)N=C3" | 21 | "8F3229890AEE7886" |
"A897B8F76E112310_688EAA2DE97D6EF7_6031_DP" | "NC1(C2CCC(C1)CC2)C(=O)OCCCN3CCNCC3" | 21 | "8F3229890AEE7886" |
"0B3D06275AD19C21_8C16EA860B6AEFC8_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OC3=C(C)N(C=CC3=O)C" | 21 | "8F3229890AEE7886" |
"C5E77BFCF3A1B388_2F3C4D558588A5CC_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC(N)C3CCC=CC3" | 21 | "8F3229890AEE7886" |
"EE8BAEA5086F399F_CD759BCF6415EE2C_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3(CC(F)F)CCC3" | 21 | "8F3229890AEE7886" |
"B8096A4049E2CD8D_41D61920AEDB4770_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC(N)CC3=CC=CS3" | 21 | "8F3229890AEE7886" |
"308713AD16A461F7_1F72F0C8C931CC3E_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3=CN=C4SC=C[N]34" | 21 | "8F3229890AEE7886" |
"43DE4AE54F89526E_AA83151348363BBA_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3=C(N)C=C(C=C3)F" | 21 | "8F3229890AEE7886" |
"98F10DAC669D7EE1_3812E11ECD87A151_6031_DP" | "NC1(C2CCC(C1)CC2)C(=O)OCC3C(CCNCC3)N" | 21 | "8F3229890AEE7886" |
"E903EA1437794DE1_43B6884360559FCF_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC[C@H]3CCCC[C@H]3N" | 21 | "8F3229890AEE7886" |
"25D37269329A9F60_F43377C3FE9BAE89_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC(C)C3CCCCO3" | 21 | "8F3229890AEE7886" |
"F0595EC0C71B23FD_4591042ED78AC634_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OC[C@@H]3CCC4=NC=N[N]34" | 21 | "8F3229890AEE7886" |
"F7142BECC90BAD68_1C5A08EDEAC92E26_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3(CN)COCCN3" | 21 | "8F3229890AEE7886" |
"26D8DAB4AF34D994_CB3F8BDCD5CA1F26_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3(NC)CCOCC3" | 21 | "8F3229890AEE7886" |
"E5E723F07B058A72_A11234463EFA5937_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3=C(C=CC=C3F)Cl" | 21 | "8F3229890AEE7886" |
"10F930456A782D7F_AB874FBD9D9F8689_6031_DP" | "NC1(C2CCC(C1)CC2)C(=O)OCC3C(CCNC3)(F)F" | 21 | "8F3229890AEE7886" |
"5E17891C1998D743_FCFA255EDE5AB624_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3=C(N)N=CC(=C3)Br" | 21 | "8F3229890AEE7886" |
"00243E3C948DFD91_5E5FF92A0CF90764_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCCNC3CCCC3C" | 21 | "8F3229890AEE7886" |
"E8EC1ED2FDD7719F_0CB239B768063A30_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3=COC(=N3)OCC" | 21 | "8F3229890AEE7886" |
"6E4DC5143B730346_202CA3A84AE6F262_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC(N)CC3=COC=C3" | 21 | "8F3229890AEE7886" |
"C96D191AF752D2C9_BD7E79D3AAC96924_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCCC3=C(N=CC=C3)F" | 21 | "8F3229890AEE7886" |
"7E85B9A8B60E66B4_889E553CCFD2AE87_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC(C)(C)C3CCCN3" | 21 | "8F3229890AEE7886" |
"E9F228551A79CB31_DC42EC35CDF462D9_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3=C(C(=CC=C3)Br)F" | 21 | "8F3229890AEE7886" |
"B36A18BD85B3B116_693CA6A75536B64E_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OC[C@H]3C[C@@]3(C(OC)=O)Cl" | 21 | "8F3229890AEE7886" |
"FFB7A1B8033799DF_6EE1BB0B3675BC34_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC34OC(C)(C)C(C3)C4" | 21 | "8F3229890AEE7886" |
"DDC1A818F145D5DA_F8BDF34CAD544FA2_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OC[C@H]3NCC[C@@H](CC)C3" | 21 | "8F3229890AEE7886" |
"C67FB4BD049FED0F_024B9498002C3435_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCCC3=CN=C(C=C3)F" | 21 | "8F3229890AEE7886" |
"D9D6B24950D3E7DA_5ADBBF24FE5CF3B6_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3=C(N=CN=C3Cl)Cl" | 21 | "8F3229890AEE7886" |
"DB94B18CD99A6A21_450E8F3AB506BB40_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3C4(CNC3)CCC4" | 21 | "8F3229890AEE7886" |
"9B4EE46303A36D9B_202BC155A3738A0B_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3=C(N=CC(=C3)Br)F" | 21 | "8F3229890AEE7886" |
"2190A825D03CD755_C222906B24867519_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3CC(C(C)(C)C)C3" | 21 | "8F3229890AEE7886" |
"F8B6C9299E21BD35_D3049768CF336EC4_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3C(N(C)CCN3)=O" | 21 | "8F3229890AEE7886" |
"F163F43887E8B7E6_4842EB9D9111E094_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCCC3=C(C=NC=C3)Br" | 21 | "8F3229890AEE7886" |
"900DF9F571E88F39_A1A06FF4A1685319_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OC[C@@]34[C@@H](CNC3)CCO4" | 21 | "8F3229890AEE7886" |
"7A848803493C9533_CC1B8DDC7210CE09_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3=NC=C(CC)C=C3" | 21 | "8F3229890AEE7886" |
"0CF4F3BCB1440316_AE9710D986C9300F_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3=C(C(=NC=C3)F)F" | 21 | "8F3229890AEE7886" |
"D09648A8B1561EA8_8C20ABC1766F1DBC_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3=CC(=NC(=N3)Cl)C" | 21 | "8F3229890AEE7886" |
"A70AAB3D8F631188_F0E0C8ADCBB7E651_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCCC3=C(C=CC=N3)Br" | 21 | "8F3229890AEE7886" |
"BDDC07613AA5A4F3_E7C9A4362FB6F1FF_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3=CC(=CC=C3)C#C" | 21 | "8F3229890AEE7886" |
"168A19A72CDA0535_79860EB68E0C2993_6031_DP" | "NC1(C2CCC(C1)CC2)C(=O)OCC3=C(N)C=CC(=C3)F" | 21 | "8F3229890AEE7886" |
"12158DC4F78E21BE_314C704D3DE30991_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC(C)(N)CC(F)(F)F" | 21 | "8F3229890AEE7886" |
"76EE49CD562C7C49_0C550AA99DCF070B_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3=C(C=C(C=N3)Cl)Cl" | 21 | "8F3229890AEE7886" |
"8F18A2682DA8AB15_3F97E2A5371BB632_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OC[C@H]3CC[C@@H](CC3)C#C" | 21 | "8F3229890AEE7886" |
"A9C220B65E5506BA_101DEC2C28434E6E_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3(CCCO3)C4CC4" | 21 | "8F3229890AEE7886" |
"94B5DCE0280BC2C2_0FC39E1CFF4B81E4_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3(COC)CCC=C3" | 21 | "8F3229890AEE7886" |
"DCC6B516C510BA7B_0301BD4A12E347E2_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCCN3CC(C(C)C)C3" | 21 | "8F3229890AEE7886" |
"7F76F50D9274800C_0C4FAA9F803B2E43_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3(CN(C)C)COC3" | 21 | "8F3229890AEE7886" |
"B182A40F00812EC2_269A330D702DF837_6031_DP" | "NC1(C2CCC(C1)CC2)C(=O)OCCOC3CCNCC3" | 21 | "8F3229890AEE7886" |
"15A0336A17190D14_2DE3634291A4DEC4_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3(CN(C)C)CCC3" | 21 | "8F3229890AEE7886" |
"3DC27B529367E86D_3CC65ECA66061D3D_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC34CC(CC)(C3)CO4" | 21 | "8F3229890AEE7886" |
"BD2A76401D83FDBA_394AF2D4DCCA4AD2_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3(N)CCCCCC3" | 21 | "8F3229890AEE7886" |
"AD317D8FFCA4FD51_770740A77E63703E_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCCN3CCCOCC3" | 21 | "8F3229890AEE7886" |
"E20A16763EDB9689_2164381C5638D32E_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCCC3(N)CCSCC3" | 21 | "8F3229890AEE7886" |
"29572C8C1D894EDA_E05BA487854F64CE_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OC[C@@H]3CC[C@@H](CN)CC3" | 21 | "8F3229890AEE7886" |
"0EA456C3A012D297_2756CA6DEB2FD986_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3=C(N)C=C(N=C3)Cl" | 21 | "8F3229890AEE7886" |
"9832883A81372F29_8F38BC04D624CDA0_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC(C)N3CCNC3=O" | 21 | "8F3229890AEE7886" |
"CE7FC62A393B9411_E004E88A1E75CD64_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC#CC3=NC=CN=C3" | 21 | "8F3229890AEE7886" |
"BCE926327A468837_32E0526C38C771B2_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3=C(C=CC(=C3)N)F" | 21 | "8F3229890AEE7886" |
"534834A95ACE0AF8_7D35A2E363B671F4_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC#CC3=NC=CC=N3" | 21 | "8F3229890AEE7886" |
"AEAAC7F4708AC6A6_2E290050F23899AA_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCCOCCNCCN" | 21 | "8F3229890AEE7886" |
"BF138D593C4DB209_7651EFC3B17E9A1A_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3=NN=C4CCC[N]34" | 21 | "8F3229890AEE7886" |
"B3A381F8537146F6_CE7A6442A61171F0_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCCCC3=C(N)[NH]N=C3" | 21 | "8F3229890AEE7886" |
"E7179EC24886B734_428358F3D3367FFE_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3CC(C3)C(F)(F)F" | 21 | "8F3229890AEE7886" |
"65F19063D32D5994_FC9C18D1D14FAC8E_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCCC3=C(N)C=CC=C3" | 21 | "8F3229890AEE7886" |
"8B15DE4881B5396A_AAB396F94C85D778_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCCC3(N)C[S](C3)(=O)=O" | 21 | "8F3229890AEE7886" |
"BFC3E7AED4F134C6_58075607A1CCB6BE_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCCN3CCC(F)(F)C3" | 21 | "8F3229890AEE7886" |
"A47144EA405B313B_9AE2A712CF3E636E_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3CCC(OC)CC3" | 21 | "8F3229890AEE7886" |
"C1C51BACE337904C_40142C174A8553D9_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCCC3(N)CCCSC3" | 21 | "8F3229890AEE7886" |
"F01F7C3851A50F43_CA5D56EF5CF842D4_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3CC34CCCCC4" | 21 | "8F3229890AEE7886" |
"A9E209B812BB74C3_BA96B12DB6483271_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC(CC(C)(C)C)CN" | 21 | "8F3229890AEE7886" |
"9F5AA7590BDB52B7_292BF2EA73F8D631_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OC[C@H]3CCC[C@H]3N(C)C" | 21 | "8F3229890AEE7886" |
"E3BD9CECAD469E9D_C0FAAF3C15CA1BC9_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCCN3C[C@H](N)CCC3" | 21 | "8F3229890AEE7886" |
"E81E0E4BE0984409_B969AA38159C0CDE_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OC[C@@H]3CCCN3C(C)=O" | 21 | "8F3229890AEE7886" |
"9FA138C5E57EF8D5_8EF5A29429B58189_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC46C3C7C5C3C4C5C67" | 21 | "8F3229890AEE7886" |
"F1A0E1B1A5CB7738_FAC8BD01BA9A79F6_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3(C)NCC(C3)(F)F" | 21 | "8F3229890AEE7886" |
"9124E5C5A3B8B1BD_52E3929ED18423D0_6031_DP" | "NC1(C2CCC(C1)CC2)C(=O)OCC(C3CCNCC3)F" | 21 | "8F3229890AEE7886" |
"04FE9D86FF7B9427_07F57413FA4D5503_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCCCC[N]3C=CN=C3" | 21 | "8F3229890AEE7886" |
"0C3089237C5534F8_2451A2B909F8A64B_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCCN3CC(C)C(C3)C" | 21 | "8F3229890AEE7886" |
"9BB51DACE05847E4_BC33F0489C950ED1_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCCC3=C(C)N=CC=C3" | 21 | "8F3229890AEE7886" |
"5F39B9EA798281EA_C0859E58680340D5_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OC[C@H]3[C@H](N(C)C)CCC3" | 21 | "8F3229890AEE7886" |
"BB3A591032DE39F1_BD0D3EEC1F836CD6_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OC[CH]4C[C]3(C[CH](N)C3)C4" | 21 | "8F3229890AEE7886" |
"F6934954A8C04517_035CEF0DD43011A2_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3CC(=NO3)C4CC4" | 21 | "8F3229890AEE7886" |
"7A7B49ACE4A88640_0190C04C1D492591_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OC[C@H]4[C@H]3CCC[C@H]3[C@@H]4N" | 21 | "8F3229890AEE7886" |
"F1C58F4D60F27B15_D574DE45E9D31056_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3=C[N](C(C)C)C=N3" | 21 | "8F3229890AEE7886" |
"183C38CCE5E6DB69_122F292FD3E7ED74_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3(CC(C)(C)C3)CN" | 21 | "8F3229890AEE7886" |
"5DEC410E59DFBC59_91DCFBD8F5095F42_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OC[C@H]4[C@@H]3C[C@@H]([C@H](N)C3)C4" | 21 | "8F3229890AEE7886" |
"7CD270604EECC2FD_85A15F3F375A4B97_6031_DP" | "NC1(C2CCC(C1)CC2)C(=O)OC[C@]34CCC[C@H]3CNC4" | 21 | "8F3229890AEE7886" |
"65F5B9ED255057D3_C8F9AADF1779BA10_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3(CCOC)CCC3" | 21 | "8F3229890AEE7886" |
"CBC054647983A1BF_4BBE24412D93B8B4_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3=CC(=C(N=C3)C)C" | 21 | "8F3229890AEE7886" |
"C1DCB26B174531E9_CF4A2D44596DCD15_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3=N[N](C)C(=C3Br)Cl" | 21 | "8F3229890AEE7886" |
"8D093B000614F68E_E9FB9EF34CA74FF9_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OC[C]3(N)C[C]4(C3)C[CH2]C4" | 21 | "8F3229890AEE7886" |
"08B2E0ADD6D7B8B1_BD5BEF2DB6990150_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3C(C)(NCCO3)C" | 21 | "8F3229890AEE7886" |
"402B3540631A7746_0432D36B2F089CAC_6031_DP" | "NC1(C2CCC(C1)CC2)C(=O)OCC3C(CCN3)C4CC4" | 21 | "8F3229890AEE7886" |
"B1D2BD9E8A35D549_0C554A06D1C51DB9_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OC[C@]34[C@H](N)C[C@H](CC3)C4" | 21 | "8F3229890AEE7886" |
"EED615EB2671B773_D861E6D125C99C40_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3CC(OC)(C3)OC" | 21 | "8F3229890AEE7886" |
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