product_name stringlengths 43 43 | product_smiles stringlengths 23 83 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
"E9E2C6C1F5282230_E6ED745981528DCE_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3=C(C=CC(=C3)N)Br" | 21 | "8F3229890AEE7886" |
"E74B0237B3E58255_C4C00D9DEADA8EB2_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC(C)N3CCOCC3" | 21 | "8F3229890AEE7886" |
"13056144C822AA3E_A6F3862D29DDEAF2_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC(N)C3=CC=CC=C3" | 21 | "8F3229890AEE7886" |
"77ECBA7C11FA4F46_D52EA64961AF1ED1_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3CNCC3OCC" | 21 | "8F3229890AEE7886" |
"6E071AC2F5F31203_99673E9473291AF5_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCCC3=[N+](C)C=CC=C3" | 21 | "8F3229890AEE7886" |
"3428D80C6122E0F7_3650AFDA3EB4BDE9_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCCC3(N)CCOCC3" | 21 | "8F3229890AEE7886" |
"19D29DCA4C6B5BF9_B6CE0FC2E6D8DEA1_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3=CC=C(C=C3)CF" | 21 | "8F3229890AEE7886" |
"D6AE41112611B7DA_4B8E499FEC9567CD_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCCOCCOCC=C" | 21 | "8F3229890AEE7886" |
"F7142BECC90BAD68_37A047F45D526970_6031_DP" | "NC1(C2CCC(C1)CC2)C(=O)OCC3(CN)COCCN3" | 21 | "8F3229890AEE7886" |
"C589A047A61BCDE9_082107D7BACD1AD0_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3=C(C(=NS3)OC)Br" | 21 | "8F3229890AEE7886" |
"45C59162E6FA780F_BC8D423FDF2899BC_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3CCN3C(C)(C)C" | 21 | "8F3229890AEE7886" |
"41C56B219678A41C_A75092E8C209E9B1_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC(OC)C3CCCC3" | 21 | "8F3229890AEE7886" |
"1AE9DC45B7123A9F_21333682CA924FC7_6031_DP" | "NC1(C2CCC(C1)CC2)C(=O)OCC3CCC4(CN3)CC4" | 21 | "8F3229890AEE7886" |
"DF2218BC4F06F895_B74FE1DC54B934AD_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC(C(CC)(F)F)(C)C" | 21 | "8F3229890AEE7886" |
"B47AA52E65BCC6D1_64A37C25B354E66B_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC(C3=CN=C[N]3C)N" | 21 | "8F3229890AEE7886" |
"A619B73F641C950A_76CBFD180ADA0A8E_6031_DP" | "NC1(C2CCC(C1)CC2)C(=O)OC[C@@H](N)C3=CC=CC=C3" | 21 | "8F3229890AEE7886" |
"7CC0D8A703402EFC_675743874DE854A4_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3=CC(=NN=C3C)C" | 21 | "8F3229890AEE7886" |
"5B1507C71CBBB78B_1FA1FEFFF30BB35E_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3=CC(=NC=C3)OC" | 21 | "8F3229890AEE7886" |
"3715F38AADDDB016_D3667973AC48032C_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3=C(CC)N=CC=C3" | 21 | "8F3229890AEE7886" |
"1E18C967874DDC67_AC07AA16C6512A25_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3(C(OCC)=O)CC3" | 21 | "8F3229890AEE7886" |
"E4F8C40735D0EC41_A3C95DF3706B4339_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3=CC(=CS3)COC" | 21 | "8F3229890AEE7886" |
"EAC30C06ED9109F5_DA7F988FF9C8A603_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3C4CCC(C3)CN4" | 21 | "8F3229890AEE7886" |
"BF5E6477359A48FF_91D33D475F39FBC7_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCCSCC3=NC=CS3" | 21 | "8F3229890AEE7886" |
"F872DF7A18F6D7F6_4582CC7789CD0DDD_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3CCCCC3(C)C" | 21 | "8F3229890AEE7886" |
"EA50BFA781B1CFB6_E4162DE1EB3E5701_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3CCC(C)(C)CN3" | 21 | "8F3229890AEE7886" |
"92E9522416A43828_E7C6E8485E155789_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCCC3=C(C)SC(=C3)C" | 21 | "8F3229890AEE7886" |
"9B494096C8C6512B_0652A8EE4765001D_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3=NN=C(C(C)C)S3" | 21 | "8F3229890AEE7886" |
"7FC772105C5B8C14_64DC2D8D35E27FD3_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3=CC(=C(C=C3)F)Cl" | 21 | "8F3229890AEE7886" |
"B85F3D7E3C311FBB_2125F15C0F23D441_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3=C(C)N=CC(=C3)F" | 21 | "8F3229890AEE7886" |
"09F6FC3A638A308D_BFAD8FF00751CD6B_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OC[C@@H]3CCCN3C(N)=O" | 21 | "8F3229890AEE7886" |
"EA50BFA781B1CFB6_D8B1FE4F47C813C5_6031_DP" | "NC1(C2CCC(C1)CC2)C(=O)OCC3CCC(CN3)(C)C" | 21 | "8F3229890AEE7886" |
"3F3BB2A3C69F5602_9B020E8C1CA6ED1F_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3=C(N)C=CC=C3I" | 21 | "8F3229890AEE7886" |
"CBFE228F9839FBB7_D7B19F74EC03BD8B_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3=NC(=NO3)C(F)F" | 21 | "8F3229890AEE7886" |
"D4DDA17644EF8782_F9F32A97A9435200_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC#CC3=CC=CC=C3" | 21 | "8F3229890AEE7886" |
"95872A0B29A86C3D_2C8EE4CA6374FA7E_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3=CN=C(O3)C4CC4" | 21 | "8F3229890AEE7886" |
"7CD270604EECC2FD_4B40F3F7E08A6FF6_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OC[C@]34CCC[C@H]3CNC4" | 21 | "8F3229890AEE7886" |
"389E4F03CA51A394_640D5106602EE886_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OC[C@@H](N)CC3=C[NH]C=N3" | 21 | "8F3229890AEE7886" |
"EDEAEE89C247ED95_13BA35252B4D5189_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3(CC=C)CCCC3" | 21 | "8F3229890AEE7886" |
"7EFA3996E00E9823_BB84CD4B123D852D_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3=N[N](C(=C3Br)C)C" | 21 | "8F3229890AEE7886" |
"A32F528D7170D1BA_8CD5871F7843FF60_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3(CCN(C)C3=O)C" | 21 | "8F3229890AEE7886" |
"787E139BBF1DDF1D_9402EF8630AA4A7D_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC[N+](CC)(CC)CC" | 21 | "8F3229890AEE7886" |
"81D275DC43F2789A_65940A5F42C4F039_6031_DP" | "NC1(C2CCC(C1)CC2)C(=O)OCCCC3CCCNC3" | 21 | "8F3229890AEE7886" |
"7F37137ADA87B846_0138DC5BA1C66FD7_6031_DP" | "NC1(C2CCC(C1)CC2)C(=O)OCCNC3CCCNC3" | 21 | "8F3229890AEE7886" |
"C13C94BB617D027B_1A6CFC79AFC33D8E_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3=C(C=C(C=N3)Br)F" | 21 | "8F3229890AEE7886" |
"3C17CFBA1D3DFAD5_FD473A46A0BCC48E_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3=COC(=N3)C4CC4" | 21 | "8F3229890AEE7886" |
"42433335BA251D96_BD95AD76EDD3C46C_6031_DP" | "NC1(C2CCC(C1)CC2)C(=O)OCCC3(N)CCCCC3" | 21 | "8F3229890AEE7886" |
"9D700B742FB43C13_388C32365C00AFEC_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC34CCCC3OCC4" | 21 | "8F3229890AEE7886" |
"A2C6BBF12001775D_D88DE8A5732DDD82_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3(NCC(OC)C3)C" | 21 | "8F3229890AEE7886" |
"A2C6BBF12001775D_AAD929167A52E419_6031_DP" | "NC1(C2CCC(C1)CC2)C(=O)OCC3(NCC(OC)C3)C" | 21 | "8F3229890AEE7886" |
"1C52D57E95C9F8A2_CC28921FECD07FA6_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3=N[N](C(=C3)OC)C" | 21 | "8F3229890AEE7886" |
"7EC0A4734FB5BA0C_A9DF724B2CF3B6C3_6031_DP" | "NC1(C2CCC(C1)CC2)C(=O)OCCNC3CCNCC3" | 21 | "8F3229890AEE7886" |
"46243B67B5F4AD24_21ED0D90194D1C1D_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC4CC3(CCC3)CO4" | 21 | "8F3229890AEE7886" |
"42B4E407F83F0B47_68332FF36878B973_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCCC3=CN=C(N=C3)S" | 21 | "8F3229890AEE7886" |
"B2589A3CE8A7A264_41FC620DD2D25CE1_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3=CC=N[N]3C(F)F" | 21 | "8F3229890AEE7886" |
"9B6ED6FFEA89FF1E_186DBC8CB49297E7_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC(=C)C3=CC=CC=C3" | 21 | "8F3229890AEE7886" |
"C6B376FD3439920B_C408D183162D6138_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3=C(C=CC(=C3)C)Br" | 21 | "8F3229890AEE7886" |
"EBB5E82D1D8A6465_D3CA0D1D29ED4F9D_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC(N)CC3=CN=CS3" | 21 | "8F3229890AEE7886" |
"4FC9E8CE4BC1F8F4_22F46017A222CA6F_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3=C(N=N[N]3CC)Br" | 21 | "8F3229890AEE7886" |
"130FDDF743818828_003F4C2B78F77FE8_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3=C(N=C(OC)S3)Cl" | 21 | "8F3229890AEE7886" |
"2F41049CB810AA17_7E12D72F85A50A81_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC(CCCCCC)C" | 21 | "8F3229890AEE7886" |
"80A9D862EDD46E0E_C1013A661F9D2ED7_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3=C(N=C(C=C3)F)Br" | 21 | "8F3229890AEE7886" |
"0E16B4B8B2C86848_5A0C1D5B20F64DED_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC34CCC(CC3)CC4" | 21 | "8F3229890AEE7886" |
"E20A16763EDB9689_9C063F35B1ACCBBE_6031_DP" | "NC1(C2CCC(C1)CC2)C(=O)OCCC3(N)CCSCC3" | 21 | "8F3229890AEE7886" |
"89C0B5CF480F1EA0_440CEA4576FC7684_6031_DP" | "NC1(C2CCC(C1)CC2)C(=O)OCCNC3=CC=CC=C3" | 21 | "8F3229890AEE7886" |
"720172FD10DBFC1E_5BD3DA853D0C6F5F_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OC[C@]34CCC[C@H]3NCC4" | 21 | "8F3229890AEE7886" |
"4CE6DA8D02A1EA63_7A492238BE4C5311_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OC[C@@H]3C[C@H](CN)CCC3" | 21 | "8F3229890AEE7886" |
"D608B50FB7821426_60FC7267CA327023_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC(ON)C3CCCC3" | 21 | "8F3229890AEE7886" |
"2EAFEB7E9E4C4BB7_D818980993F29348_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3N(C)C(CCC3)=O" | 21 | "8F3229890AEE7886" |
"5038B155E9CF68A8_CF107EA13A7AD695_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCCCCCC(F)(F)F" | 21 | "8F3229890AEE7886" |
"4F183111BC056B3C_8655C88EE098E5A9_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC(N)CC3OCCO3" | 21 | "8F3229890AEE7886" |
"A281DA5FD34D48D4_3FD5DF0678666159_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3=C(C=CC(=C3)Br)Cl" | 21 | "8F3229890AEE7886" |
"C687EC12B64335DA_5E1796F04E943107_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCCOC3=NC=CC=C3" | 21 | "8F3229890AEE7886" |
"A0A4D80073740254_5E7763AA4B0129EF_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC(N)CC3CCCO3" | 21 | "8F3229890AEE7886" |
"DD809A489CD6F57F_ECB62E81DA5B4D14_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3=NC(=CC(=C3)C)C" | 21 | "8F3229890AEE7886" |
"5E93DF43AC334674_238B248FE7A845D2_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCCOC3=CC=CC=C3" | 21 | "8F3229890AEE7886" |
"4F3CEBC20385659C_F3DB418D91AA841F_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCCCCCCCCC" | 21 | "8F3229890AEE7886" |
"EBE67C004E4F3651_E3A054D87EC46926_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCCNC3=NN=C(N)[NH]3" | 21 | "8F3229890AEE7886" |
"2286AC7867998DFD_3625337512F20DDD_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCCCC3=CN=CC=C3" | 21 | "8F3229890AEE7886" |
"5C4E5F12B86DD889_C540D4E3BB342C3F_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3=CC=C(OC)C=C3" | 21 | "8F3229890AEE7886" |
"62A6CCB1988B5540_0349A6DDB864DAB6_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3=C(N)C=CC(=C3)Br" | 21 | "8F3229890AEE7886" |
"76E44AD10AC6A275_5287F4776E972340_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCCCC3CCCCC3" | 21 | "8F3229890AEE7886" |
"4C714ACA22981030_83349ABA91F54C1F_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3=CC=CC(=C3)OC" | 21 | "8F3229890AEE7886" |
"EF9400CDF38C3D58_E87A485CEB02BB74_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCCCC3=CC=NC=C3" | 21 | "8F3229890AEE7886" |
"05F7D0301A6B0722_D59DD194A59C2938_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCCCC3=CC=CC=C3" | 21 | "8F3229890AEE7886" |
"15DC29EA6B36F7F8_4C00A99E3131410E_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3CC3(C4(C)CC4)C" | 21 | "8F3229890AEE7886" |
"E078473A203F0F3A_79B9107734709E71_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCCC(N)C3CCCC3" | 21 | "8F3229890AEE7886" |
"953E574E19C60081_26AC9E3E76361F6C_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3C[C@H](C)O[C@@H](C3)C" | 21 | "8F3229890AEE7886" |
"D89020B41D44BDE9_18063730A237F7B2_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3=C[N](N=C3)CCF" | 21 | "8F3229890AEE7886" |
"006450495F02974B_164699E8532DA18D_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OC[C@H]3C4[C@H](N)CC(C3)C4" | 21 | "8F3229890AEE7886" |
"7A38F438EF6AB045_9C6CC9397462C7C9_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC[N]3N=CC(=C3N)I" | 21 | "8F3229890AEE7886" |
"F0CF06032D53C27F_D3B4C1E5D8EEFBC0_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3=C(CC)ON=C3C" | 21 | "8F3229890AEE7886" |
"ED2FC3E0B30FA9E4_5A41312EF10D171B_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCCC3=C(N=C(C)S3)C" | 21 | "8F3229890AEE7886" |
"5F15416D80E38201_BFF82D8C20420530_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC[C@@H]3CC[C@@H](N)CC3" | 21 | "8F3229890AEE7886" |
"D608B50FB7821426_D26CB7841E12BC5F_6031_DP" | "NC1(C2CCC(C1)CC2)C(=O)OCC(ON)C3CCCC3" | 21 | "8F3229890AEE7886" |
"29689899C9EE0890_8682ED55065A4117_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3=NC=C(C(C)C)O3" | 21 | "8F3229890AEE7886" |
"3B9161D2AECAB1A1_1ABE800C3230B2E2_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3CC4CC3C5CC45" | 21 | "8F3229890AEE7886" |
"F2E7ACBECE65CBB6_CA9C11CBCC16D660_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCCC3(CCC#C)N=N3" | 21 | "8F3229890AEE7886" |
"579AC9D678EA23EF_6F9F1D48497B4693_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCCC3CCCC3(F)F" | 21 | "8F3229890AEE7886" |
"8E8F5291F5CECD42_1766B773105B5E50_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC(C)C3CCOCC3" | 21 | "8F3229890AEE7886" |
"F4A979B84DD5CAF8_C0C986A3FF2CB2F6_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3=C(C=C(C=C3)Br)Cl" | 21 | "8F3229890AEE7886" |
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