product_name stringlengths 43 43 | product_smiles stringlengths 23 83 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
"5530DA101CE364F1_D4EF18199387A492_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1CNCCC1(F)F" | 21 | "B25AAEEBC18AA91F" |
"D12BE25DFFBBE93C_BEF026CD9F97E7D7_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=C(N=CC(=C1)Br)Cl" | 21 | "B25AAEEBC18AA91F" |
"40CB3D93FE503061_18D2858FD0F3AAC0_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=CC(=NC(=C1)Br)C" | 21 | "B25AAEEBC18AA91F" |
"6C97651E4B381775_043335873F4EFCFD_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=CN=C(COC)S1" | 21 | "B25AAEEBC18AA91F" |
"27A95467F3C91A4F_90D6E9F0E91CE5AF_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=NN=C(C(C)C)[NH]1" | 21 | "B25AAEEBC18AA91F" |
"3AF9EE259A1E35AB_55657D8E6AD1AADB_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=CC(=NO1)C(C)=O" | 21 | "B25AAEEBC18AA91F" |
"015A31FD2D472098_B51F31C7EB041D19_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCC1=CC(=CC=C1)F" | 21 | "B25AAEEBC18AA91F" |
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"F485ECD991B77AE3_823D25DB3BAA66B4_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=NC=C(OC)C=C1" | 21 | "B25AAEEBC18AA91F" |
"80ECE6700FD0639B_26A881CB395809EB_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1CCCCC1(F)F" | 21 | "B25AAEEBC18AA91F" |
"BC9B32B2538A0B8F_2EAFA849983EEBEF_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=N[N](C=C1)C(F)F" | 21 | "B25AAEEBC18AA91F" |
"D47FC5FD5625F7CA_EDF5B0A174FC86DF_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCN1CC(C)OCC1" | 21 | "B25AAEEBC18AA91F" |
"47E4CFF1FC5700ED_B1EB763CFF3481A5_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=CC(=N[NH]1)C(C)C" | 21 | "B25AAEEBC18AA91F" |
"F372E4622EFE6927_AF57D9B21BD3C95D_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=N[N](CCC)C=C1" | 21 | "B25AAEEBC18AA91F" |
"5244ECA78FE0BAE0_5B7F2BEE9DF24873_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=CC=N[N]1CCF" | 21 | "B25AAEEBC18AA91F" |
"8382B2A825AF152E_D3A4EBC2C038E67A_6031_DP" | "CCCCC[S](=O)(=O)CC(=O)OCCOCCNCCN" | 21 | "B25AAEEBC18AA91F" |
"404226D7962D1FA5_ED39656FA3BDFFF0_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCN1C=NC=CC1=O" | 21 | "B25AAEEBC18AA91F" |
"0C7A4F7F6126BDEE_E12558811567AE6A_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC#CC1=NC=CC=C1" | 21 | "B25AAEEBC18AA91F" |
"6783D0050FA0312F_7C8FAB5ECB8628FD_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCN1CCCC(N)C1" | 21 | "B25AAEEBC18AA91F" |
"9338DF3E616D9A76_A3D03EBCF9FB5E4E_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=C([N](N=C1C)C)C" | 21 | "B25AAEEBC18AA91F" |
"9156A21985D7FCC6_023611DDED0A8CF0_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1(CC1)C2=CC=CS2" | 21 | "B25AAEEBC18AA91F" |
"1348A5CE7BEEFE91_E51C2063309763DF_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCC1=CC(=NC=C1)N" | 21 | "B25AAEEBC18AA91F" |
"1DA4B3463FA361CF_E515958FD6135840_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=CC(=NO1)C2CC2" | 21 | "B25AAEEBC18AA91F" |
"C9892D44528B07ED_9C1CFF67178FA705_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=N[NH]C(=C1)C2CC2" | 21 | "B25AAEEBC18AA91F" |
"3923C8F9257FB557_2D7F2E9703D6A8C9_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=N[N](C(C)C)C=C1" | 21 | "B25AAEEBC18AA91F" |
"861EA6A5F3A311BC_02C54891F21A4C7A_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=NOC(=C1)C2CC2" | 21 | "B25AAEEBC18AA91F" |
"D0BA77163FB8A597_6109B5BA1EE4982F_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=N[N](CC)C=C1Br" | 21 | "B25AAEEBC18AA91F" |
"C699F9536B2121DB_B6B0CD3E475B5AFA_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=N[N](C=C1)CCF" | 21 | "B25AAEEBC18AA91F" |
"02AE278AEDEB0C29_E6035E97555B127D_6031_DP" | "CCCCC[S](=O)(=O)CC(=O)OCC1CCNCC1(F)F" | 21 | "B25AAEEBC18AA91F" |
"B426F44CA6168A80_8C806355A92D0C4F_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCNC1=NC=CC=N1" | 21 | "B25AAEEBC18AA91F" |
"956419EF4FB113EC_1629AB201EA0BE7E_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=C(N=N[N]1CC)C" | 21 | "B25AAEEBC18AA91F" |
"B4AFBE60191AC574_43CEDC0F8B7E55F1_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=CC=C(C=C1)C#N" | 21 | "B25AAEEBC18AA91F" |
"3C77C882B1DD958E_788B888AA98E419F_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCC1=C(C)C=CC=N1" | 21 | "B25AAEEBC18AA91F" |
"D91E6C46356D747B_D21569F7F5551DC0_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=N[N](CC)N=C1C" | 21 | "B25AAEEBC18AA91F" |
"6B8F08FA443C80FE_A74F39D3EC4CA30C_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=C(C=C(C=C1)F)Br" | 21 | "B25AAEEBC18AA91F" |
"B4E9292CE70A8754_1343993955A5CA47_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=C(OC)N=CC=C1" | 21 | "B25AAEEBC18AA91F" |
"72A9912E5E4681C5_42F271A5B6B2F298_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCC(N)C1=CC=CO1" | 21 | "B25AAEEBC18AA91F" |
"EA2BBE682619F597_43273B226BCB3617_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=CN=CC(=C1)OC" | 21 | "B25AAEEBC18AA91F" |
"FA1A64954B8E3FB6_D99D2CC4E2ED4383_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCC1(N)CCCCC1" | 21 | "B25AAEEBC18AA91F" |
"E266ED930FBB9A8E_85B6B9778EE3E17A_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC(NC)CC(C)(C)C" | 21 | "B25AAEEBC18AA91F" |
"F70784E53F13414F_7DFBCF653BFECC95_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1CC(C)(C)OCC1" | 21 | "B25AAEEBC18AA91F" |
"ECCAEF15BCAFC45F_CDD486BDADDFF44B_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=C[N](C(C)C)N=N1" | 21 | "B25AAEEBC18AA91F" |
"2D77E9BD72BB2506_9A358D4D73E2EEF4_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC#CC1CCCCC1" | 21 | "B25AAEEBC18AA91F" |
"D1B429377F450B6F_84A54528ED9022CA_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCN(CC)C1CCC1" | 21 | "B25AAEEBC18AA91F" |
"2968DCE816A9063B_62B21A8BFF4926C4_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC(N)C1=NC=CC=C1" | 21 | "B25AAEEBC18AA91F" |
"4A98FB096879A968_54FC67637049B1D4_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=COC(=N1)C(C)C" | 21 | "B25AAEEBC18AA91F" |
"238ABED2BF0110CE_15909DF1536223B2_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=C(C=NC(=C1)F)F" | 21 | "B25AAEEBC18AA91F" |
"DA0B72EF9BB5852E_59967BA74A4EE899_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1CCCN(C)C1=O" | 21 | "B25AAEEBC18AA91F" |
"73AC2C9E13F7DA73_92BE8193C692F781_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=CC=CC(=N1)CN" | 21 | "B25AAEEBC18AA91F" |
"04D54A0604822DDB_30B740C570BED330_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1CCC(C)(C)CC1" | 21 | "B25AAEEBC18AA91F" |
"B1EA6A94E9C965A9_84C3CC6F4E994179_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCN1CC(C)NCC1" | 21 | "B25AAEEBC18AA91F" |
"F33E0E1DD5270195_38E4834086B139FA_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1(NC)CCC(C)C1" | 21 | "B25AAEEBC18AA91F" |
"1A6E8FA88CE7E7C8_35E5865FD90E2D1C_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=CC=CC(=C1Cl)N" | 21 | "B25AAEEBC18AA91F" |
"0E24C93DA17EC61F_35183A2DF8A7B7B6_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1(CCN(C)CC1)C" | 21 | "B25AAEEBC18AA91F" |
"7589120E25BCF4C1_8BC21A8C924EABAE_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC(C)NC1CCCC1" | 21 | "B25AAEEBC18AA91F" |
"71AB409F98602313_A68E4835FD93E5A3_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC(NC)COC(C)C" | 21 | "B25AAEEBC18AA91F" |
"AEE33784F82B9430_0D7DD91FE010D36A_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCC1=C([NH]N=C1C)C" | 21 | "B25AAEEBC18AA91F" |
"1636DF6B4252E2AC_2A2C0F132DB70FE4_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=NC(=NS1)C(C)C" | 21 | "B25AAEEBC18AA91F" |
"B267924AE119E637_F242E8F6C19D3D5F_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCC1(CN)CCOC1" | 21 | "B25AAEEBC18AA91F" |
"DACF4C6F8BD07DC3_D430B3534849A97F_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=CC(=NC(=N1)C)C" | 21 | "B25AAEEBC18AA91F" |
"25478AE1B342C030_7E96CA31BAEEC93B_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC(C1=CC=C(C)S1)N" | 21 | "B25AAEEBC18AA91F" |
"BA36A9C9CEBF7217_152C183079A6820D_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCC[N]1N=C(N)C=C1" | 21 | "B25AAEEBC18AA91F" |
"BE28EDC8257DA03F_A696805E8908A034_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=NC=CC(=C1)OC" | 21 | "B25AAEEBC18AA91F" |
"25F4FB0E96797779_70B5274E4C67FE96_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCOCC1CCCC1" | 21 | "B25AAEEBC18AA91F" |
"2AAEBFAA8453CEAC_3AE3BE9C6EED7879_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCCC1=CN=C[N]1C" | 21 | "B25AAEEBC18AA91F" |
"95699C397A0EA369_58058F0C27199790_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCCC1=N[N](C)N=C1" | 21 | "B25AAEEBC18AA91F" |
"023DAB5BCE1344CB_23C3BF2693893B0B_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCCN1CCCCC1" | 21 | "B25AAEEBC18AA91F" |
"5B8DAF7CF2EEFD7C_E29FBCFFB9535FBB_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCC1=CC=C(C=C1)Cl" | 21 | "B25AAEEBC18AA91F" |
"FEE79C351BEA1E07_8CFDB10287F6D857_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=C(C)C(=CC=N1)N" | 21 | "B25AAEEBC18AA91F" |
"35E4A0B46591A5DC_D6D0EBA1E0C6F096_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCC(C)C1=CSC=C1" | 21 | "B25AAEEBC18AA91F" |
"028FEFB34A4A3F81_F5677394BC15D4E9_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1(COC)CCNC1" | 21 | "B25AAEEBC18AA91F" |
"3A4C22C725657D75_54EC62188FAF6350_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC(C)(C)C1=CC=CS1" | 21 | "B25AAEEBC18AA91F" |
"A83C90D75DBE0D7D_4859AAF43247A712_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC(C1=CC=N[N]1C)N" | 21 | "B25AAEEBC18AA91F" |
"8A40AA41F5FA9AE8_CC1DF063358993C0_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=NC(=NO1)C(C)C" | 21 | "B25AAEEBC18AA91F" |
"19327E132A1EB54D_FD486569742CA476_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1CCC(F)(F)CC1" | 21 | "B25AAEEBC18AA91F" |
"D61B563372909DDD_A0BC70A26442C275_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCC1=CC=CC(=C1)N" | 21 | "B25AAEEBC18AA91F" |
"F0D122D19FBEA801_F2DD28D68F83AED0_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=CC(=CC(=C1)Cl)Br" | 21 | "B25AAEEBC18AA91F" |
"CB83D09683441CD7_EA26B1D7D6DE0055_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCC1=CC=C(C=C1)Br" | 21 | "B25AAEEBC18AA91F" |
"835F23FC103BA280_F01797D21F2EF8EE_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OC[C@H](N)C1=CC=CC=C1" | 21 | "B25AAEEBC18AA91F" |
"90017887287B8386_72DCC4B2B53DB5BA_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCC1=C[N](N=C1C)C" | 21 | "B25AAEEBC18AA91F" |
"B2732CA984577362_00D011F118EF2A31_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=CC(=NC=C1)C#N" | 21 | "B25AAEEBC18AA91F" |
"52039B28A90744AC_7DDFCDBC6DB6A97C_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCNC1CCC(C)C1" | 21 | "B25AAEEBC18AA91F" |
"CB93D5C4B964D3F6_6BEC393EFCD8B1BB_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCCC1=NC=NC=C1" | 21 | "B25AAEEBC18AA91F" |
"A3A4F384B2DB0DBC_627F6F6F7E549A7D_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=CC(=C(C=C1)Br)N" | 21 | "B25AAEEBC18AA91F" |
"898D04B7ADA79106_DA88D9CF3794E000_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC2=N[N]1CCCC1=C2" | 21 | "B25AAEEBC18AA91F" |
"25F5B022060F7A2E_0368EFC9426DFDF3_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC(N)C1COCCC1" | 21 | "B25AAEEBC18AA91F" |
"9EA3A173A9B64190_BF0DB08F0D478A61_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCC1=C(C)C=NC=C1" | 21 | "B25AAEEBC18AA91F" |
"1B51C235235B3E99_24A6E36A09104110_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC(N)C1CCOCC1" | 21 | "B25AAEEBC18AA91F" |
"988EC40C42D58A2B_ADB7E2867345C218_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCC1=CC=C(C)C=C1" | 21 | "B25AAEEBC18AA91F" |
"5635DC8F816ACDFE_7E62C3549CF45DAB_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCNC1=NC=NC=C1" | 21 | "B25AAEEBC18AA91F" |
"D738065CA137A0DF_6A2933A84DF77B6F_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1(CCC1)NC2CC2" | 21 | "B25AAEEBC18AA91F" |
"6D28EA234AA5BDBE_CAD86E3995687EAF_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=CC(=C(C=C1)Cl)Br" | 21 | "B25AAEEBC18AA91F" |
"91AAAF59FFB93749_9E042DA1AD1191FC_6031_DP" | "CCCCC[S](=O)(=O)CC(=O)OCC(C1=CSC(=N1)C)N" | 21 | "B25AAEEBC18AA91F" |
"553EFB0B23C7C4B7_87E495ED37912F21_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC2=C1CCC[N]1N=C2" | 21 | "B25AAEEBC18AA91F" |
"31434E2D6381D395_35E472C3F9AB6D77_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1=NC=C[N]1C(C)C" | 21 | "B25AAEEBC18AA91F" |
"2E3BC3695B1AD533_D65096A8668DD8F2_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCC1CCCNCC1" | 21 | "B25AAEEBC18AA91F" |
"6121DBD353B723D7_740BAAB7D632D4F2_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1CN(C)C(CC1)=O" | 21 | "B25AAEEBC18AA91F" |
"E1161A40D5A6E140_FFAB0660EB76CC08_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1(C(OC)=O)CCC1" | 21 | "B25AAEEBC18AA91F" |
"00A4533CF03EDCCA_6E5E5BF60B282C5C_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCCC1=CC(=CC=C1)Br" | 21 | "B25AAEEBC18AA91F" |
"7A0F63F57A5C41EE_AA397E9E0E04DDC1_6031_UN" | "CCCCC[S](=O)(=O)CC(=O)OCC1CNCC(C)(C)O1" | 21 | "B25AAEEBC18AA91F" |
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