product_name stringlengths 43 43 | product_smiles stringlengths 23 76 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
"40AF94DF3970DD54_D203870FC44AFD5C_6003_UN" | "O(C1=CC2=C(C=C1)C(=O)NCCC2)C3=CC=CC(=C3)[N+]#[C-]" | 21 | "401FC3D3261D20D1" |
"E6C736CB14F0F122_8C2E3F55DC30F73B_6003_UN" | "O(C1=CC=C(C=C1)N2CCOC2=O)C3=CC=C(C=C3)C#N" | 21 | "40FE53753F615437" |
"725CD408A45CC80B_B30EC55D9DA84A1A_6003_UN" | "O(C1=CC=C(C=C1)N2CCOC2=O)C3=CC=CC=C3[N+]#[C-]" | 21 | "40FE53753F615437" |
"03A0822BF891873B_B459302FFCE577B8_6003_UN" | "O(C1=CC=C(C=C1)N2CCOC2=O)C3=CC=CC=C3C#N" | 21 | "40FE53753F615437" |
"BEEF85AE61F396C0_5CD9924B621B5EC4_6003_UN" | "O(C1=CC=C(C=C1)N2CCOC2=O)C3=CC=C(C=C3)[N+]#[C-]" | 21 | "40FE53753F615437" |
"886EBDA9EE985FD0_D2E217A9DD3689BA_6003_UN" | "O(C1=CC=C(C=C1)N2CCOC2=O)C3=CC=CC(=C3)[N+]#[C-]" | 21 | "40FE53753F615437" |
"742D7B6DA270E3FC_0F09923472F77AA5_6006_UN" | "FC(F)(F)C1=C(C=CC=C1)C2=NSC(=N2)C3=CC=N[N]3C" | 21 | "41D726B684C36953" |
"B8E9B2697AFB1AB4_FD1E2C28C4FAC6BC_6006_UN" | "FC(F)(F)C1=C(C=CC=C1)C2=NSC(=N2)C3=C[N](C)N=C3" | 21 | "41D726B684C36953" |
"6A70A3FB5533B2DB_3BC8166CE217E0F3_6006_UN" | "FC(F)(F)C1=C(C=CC=C1)C2=NSC(=N2)C3=CN=CN=C3" | 21 | "41D726B684C36953" |
"4C2B2B65C01DF747_441BB25DE91A8F36_6006_UN" | "FC(F)(F)C1=C(C=CC=C1)C2=NSC(=N2)C3=CC=CC=C3" | 21 | "41D726B684C36953" |
"76F16BCACAA6B3B6_0A36B168ED66D842_6006_UN" | "FC(F)(F)C1=C(C=CC=C1)C2=NSC(=N2)C3=CC=NC=C3" | 21 | "41D726B684C36953" |
"091DDA40F3311318_8D3B9FEBBA1173B9_6003_UN" | "COC(=O)CC1=CC(=C(C=C1)OC2=CC=C(C=C2)C#N)F" | 21 | "41EBF3CB5940D0B5" |
"A701F19D3B758594_B21B65E3FB89CE98_6003_UN" | "COC(=O)CC1=CC(=C(C=C1)OC2=CC=CC=C2[N+]#[C-])F" | 21 | "41EBF3CB5940D0B5" |
"1C3E745B8058C524_B54C90919AC4F33A_6003_UN" | "COC(=O)CC1=CC(=C(C=C1)OC2=CC=CC=C2C#N)F" | 21 | "41EBF3CB5940D0B5" |
"A0B2E16969DFF04C_5DCC32F5043ADA46_6003_UN" | "COC(=O)CC1=CC(=C(C=C1)OC2=CC=C(C=C2)[N+]#[C-])F" | 21 | "41EBF3CB5940D0B5" |
"0CD225D0097F619E_D3F7B717BB170D38_6003_UN" | "COC(=O)CC1=CC(=C(C=C1)OC2=CC=CC(=C2)[N+]#[C-])F" | 21 | "41EBF3CB5940D0B5" |
"5E0F305F0E962AAD_0DF293FED94BECE9_6006_UN" | "C1(=CC(=NC2=CC=N[N]12)C3=CC=CC=C3)C4=CC=N[N]4C" | 21 | "432C277C2F7FFF1F" |
"769D0C369F9B8CA3_FFE52DE26F4650F0_6006_UN" | "C1(=CC(=NC2=CC=N[N]12)C3=CC=CC=C3)C4=C[N](C)N=C4" | 21 | "432C277C2F7FFF1F" |
"E2B33FEC299ADF51_393317A649AB76BF_6006_UN" | "C1(=CC(=NC2=CC=N[N]12)C3=CC=CC=C3)C4=CN=CN=C4" | 21 | "432C277C2F7FFF1F" |
"ACDD5EE5FE86A894_46E0B39742A6197A_6006_UN" | "C1(=CC(=NC2=CC=N[N]12)C3=CC=CC=C3)C4=CC=CC=C4" | 21 | "432C277C2F7FFF1F" |
"9D63DB68C9BE123B_08CDB0A246DA4E0E_6006_UN" | "C1(=CC(=NC2=CC=N[N]12)C3=CC=CC=C3)C4=CC=NC=C4" | 21 | "432C277C2F7FFF1F" |
"415A19BE1EBC8DB9_0DABBC2024840690_6006_UN" | "CCOC(=O)C2=NC(=C1C=CC=CC1=C2)C3=CC=N[N]3C" | 21 | "437508A2D2B01566" |
"318F918D36A87DAD_FFBC023C9289BA89_6006_UN" | "CCOC(=O)C2=NC(=C1C=CC=CC1=C2)C3=C[N](C)N=C3" | 21 | "437508A2D2B01566" |
"1DFD99D99E403E36_396A3878B4649CC6_6006_UN" | "CCOC(=O)C2=NC(=C1C=CC=CC1=C2)C3=CN=CN=C3" | 21 | "437508A2D2B01566" |
"70C78E39138EB895_46B99C49BF69F303_6006_UN" | "CCOC(=O)C2=NC(=C1C=CC=CC1=C2)C3=CC=CC=C3" | 21 | "437508A2D2B01566" |
"83DAA12EB2FA4783_08949F7CBB15A477_6006_UN" | "CCOC(=O)C2=NC(=C1C=CC=CC1=C2)C3=CC=NC=C3" | 21 | "437508A2D2B01566" |
"80D8CE9EA8E8B0B3_0D171E8000F7D1F4_6006_UN" | "FC(F)(F)C1=C(C=CC=C1)C2=CSC(=N2)C3=CC=N[N]3C" | 21 | "43C9AA02F6C3C202" |
"FFB34494D4E378F0_FF00A09CB6FA6DED_6006_UN" | "FC(F)(F)C1=C(C=CC=C1)C2=CSC(=N2)C3=C[N](C)N=C3" | 21 | "43C9AA02F6C3C202" |
"599557C7DAEF0059_39D69AD890174BA2_6006_UN" | "FC(F)(F)C1=C(C=CC=C1)C2=CSC(=N2)C3=CN=CN=C3" | 21 | "43C9AA02F6C3C202" |
"2E488397B9EC3BE1_46053EE99B1A2467_6006_UN" | "FC(F)(F)C1=C(C=CC=C1)C2=CSC(=N2)C3=CC=CC=C3" | 21 | "43C9AA02F6C3C202" |
"EB34D82405CAD1C7_08283DDC9F667313_6006_UN" | "FC(F)(F)C1=C(C=CC=C1)C2=CSC(=N2)C3=CC=NC=C3" | 21 | "43C9AA02F6C3C202" |
"AEBFF6A884B2AEF1_0D06BD7E448E7CDB_6006_DP" | "CN(CC1CCNCC1)C2=NC(=NC=N2)C3=CC=N[N]3C" | 21 | "43D809FCB2BA6F2D" |
"552D76812BE5679C_FF110362F283C0C2_6006_DP" | "CN(CC1CCNCC1)C2=NC(=NC=N2)C3=C[N](C)N=C3" | 21 | "43D809FCB2BA6F2D" |
"2BCC70B068A66B15_39C73926D46EE68D_6006_DP" | "CN(CC1CCNCC1)C2=NC(=NC=N2)C3=CN=CN=C3" | 21 | "43D809FCB2BA6F2D" |
"51DDB0D88D445C19_46149D17DF638948_6006_DP" | "CN(CC1CCNCC1)C2=NC(=NC=N2)C3=CC=CC=C3" | 21 | "43D809FCB2BA6F2D" |
"8D2CBD61C2428F52_08399E22DB1FDE3C_6006_DP" | "CN(CC1CCNCC1)C2=NC(=NC=N2)C3=CC=NC=C3" | 21 | "43D809FCB2BA6F2D" |
"CC6236551422A379_0A3FF5ACBE127AD2_6006_UN" | "CC3(CC1=C(C=CC(=C1)C2=CC=N[N]2C)C(=O)O3)C(=O)O" | 21 | "44E1412E48266924" |
"6F90DFF373CEDC3C_F8284BB0081FC6CB_6006_UN" | "CC3(CC1=C(C=CC(=C1)C2=C[N](C)N=C2)C(=O)O3)C(=O)O" | 21 | "44E1412E48266924" |
"329AF3AEAED2DD21_3EFE71F42EF2E084_6006_UN" | "CC3(CC1=C(C=CC(=C1)C2=CN=CN=C2)C(=O)O3)C(=O)O" | 21 | "44E1412E48266924" |
"4F6BC1838DF9DD11_412DD5C525FF8F41_6006_UN" | "CC3(CC1=C(C=CC(=C1)C2=CC=CC=C2)C(=O)O3)C(=O)O" | 21 | "44E1412E48266924" |
"1DB29AB78E2AF050_0F00D6F02183D835_6006_UN" | "CC3(CC1=C(C=CC(=C1)C2=CC=NC=C2)C(=O)O3)C(=O)O" | 21 | "44E1412E48266924" |
"06396BA025386E0B_0B2D87F1E55D8EAF_6006_UN" | "CCC(=O)C1=CC(=C(C=C1)C2=CC=N[N]2C)[S](=O)(=O)NC" | 21 | "45F3337313699D59" |
"D70E3693E948AD53_F93A39ED535032B6_6006_UN" | "CCC(=O)C1=CC(=C(C=C1)C2=C[N](C)N=C2)[S](=O)(=O)NC" | 21 | "45F3337313699D59" |
"F82EB76E07241759_3FEC03A975BD14F9_6006_UN" | "CCC(=O)C1=CC(=C(C=C1)C2=CN=CN=C2)[S](=O)(=O)NC" | 21 | "45F3337313699D59" |
"1D26BFFCF247349E_403FA7987EB07B3C_6006_UN" | "CCC(=O)C1=CC(=C(C=C1)C2=CC=CC=C2)[S](=O)(=O)NC" | 21 | "45F3337313699D59" |
"C4C24ABD8B8C3E55_0E12A4AD7ACC2C48_6006_UN" | "CCC(=O)C1=CC(=C(C=C1)C2=CC=NC=C2)[S](=O)(=O)NC" | 21 | "45F3337313699D59" |
"16419BBF4788A497_08B5E777D92EA39D_6006_UN" | "CCN(C(C)C)C(=O)C1=C(C=CC(=C1)N)C2=CC=N[N]2C" | 21 | "466B53F52F1AB06B" |
"35F217CC120C31EC_FAA2596B6F231F84_6006_UN" | "CCN(C(C)C)C(=O)C1=C(C=CC(=C1)N)C2=C[N](C)N=C2" | 21 | "466B53F52F1AB06B" |
"69B3750D7F1CC9A9_3C74632F49CE39CB_6006_UN" | "CCN(C(C)C)C(=O)C1=C(C=CC(=C1)N)C2=CN=CN=C2" | 21 | "466B53F52F1AB06B" |
"602D1F7920067419_43A7C71E42C3560E_6006_UN" | "CCN(C(C)C)C(=O)C1=C(C=CC(=C1)N)C2=CC=CC=C2" | 21 | "466B53F52F1AB06B" |
"2E700B78A176DCAF_0D8AC42B46BF017A_6006_UN" | "CCN(C(C)C)C(=O)C1=C(C=CC(=C1)N)C2=CC=NC=C2" | 21 | "466B53F52F1AB06B" |
"F4AEDFD0243EC6C4_0841CB2B4D238399_6006_UN" | "COCCOC1=CC(=C(C=C1)C(=O)OC)C2=CC=N[N]2C" | 21 | "469F7FA9BB17906F" |
"425B68A25BAFEEC5_FA567537FB2E3F80_6006_UN" | "COCCOC1=CC(=C(C=C1)C(=O)OC)C2=C[N](C)N=C2" | 21 | "469F7FA9BB17906F" |
"5642AABAA1DE5509_3C804F73DDC319CF_6006_UN" | "COCCOC1=CC(=C(C=C1)C(=O)OC)C2=CN=CN=C2" | 21 | "469F7FA9BB17906F" |
"D1E330AD3665B54D_4353EB42D6CE760A_6006_UN" | "COCCOC1=CC(=C(C=C1)C(=O)OC)C2=CC=CC=C2" | 21 | "469F7FA9BB17906F" |
"59669289DAB48F76_0D7EE877D2B2217E_6006_UN" | "COCCOC1=CC(=C(C=C1)C(=O)OC)C2=CC=NC=C2" | 21 | "469F7FA9BB17906F" |
"4C8097D644E12F7E_09E3E6E07A70E575_6006_UN" | "OC(=O)C1(CC1)C2=CC(=C(C=C2)C3=CC=N[N]3C)[N](=O)=O" | 21 | "473D52628C44F683" |
"EC4F6ADD3A2E4EB1_FBF458FCCC7D596C_6006_UN" | "OC(=O)C1(CC1)C2=CC(=C(C=C2)C3=C[N](C)N=C3)[N](=O)=O" | 21 | "473D52628C44F683" |
"D5986F6073A149CF_3D2262B8EA907F23_6006_UN" | "OC(=O)C1(CC1)C2=CC(=C(C=C2)C3=CN=CN=C3)[N](=O)=O" | 21 | "473D52628C44F683" |
"1D2ECAE57D83F5AA_42F1C689E19D10E6_6006_UN" | "OC(=O)C1(CC1)C2=CC(=C(C=C2)C3=CC=CC=C3)[N](=O)=O" | 21 | "473D52628C44F683" |
"EF70BD0ADF960D5E_0CDCC5BCE5E14792_6006_UN" | "OC(=O)C1(CC1)C2=CC(=C(C=C2)C3=CC=NC=C3)[N](=O)=O" | 21 | "473D52628C44F683" |
"74162B8DBBAAFE61_094A9B39BBEA8A95_6006_UN" | "CCOC(=O)C1=C(C=NC(=C1)NC2CC2)C3=CC=N[N]3C" | 21 | "47942FBB4DDE9963" |
"41A0E6D049E939E4_FB5D25250DE7368C_6006_UN" | "CCOC(=O)C1=C(C=NC(=C1)NC2CC2)C3=C[N](C)N=C3" | 21 | "47942FBB4DDE9963" |
"EF68A9F67EF7C5DC_3D8B1F612B0A10C3_6006_UN" | "CCOC(=O)C1=C(C=NC(=C1)NC2CC2)C3=CN=CN=C3" | 21 | "47942FBB4DDE9963" |
"88A8FA52110282C1_4258BB5020077F06_6006_UN" | "CCOC(=O)C1=C(C=NC(=C1)NC2CC2)C3=CC=CC=C3" | 21 | "47942FBB4DDE9963" |
"4EA8DB9BD472FAE6_0C75B865247B2872_6006_UN" | "CCOC(=O)C1=C(C=NC(=C1)NC2CC2)C3=CC=NC=C3" | 21 | "47942FBB4DDE9963" |
"4231B7AAA8D9A3A6_06F7ABA8CEC87CC3_6006_UN" | "FC1=C(C=CC(=C1)C2=CC=N[N]2C)C(=O)CC3=NC=C[NH]3" | 21 | "48291F2A38FC6F35" |
"F40E0120F9C70312_F4E015B478C5C0DA_6006_UN" | "FC1=C(C=CC(=C1)C2=C[N](C)N=C2)C(=O)CC3=NC=C[NH]3" | 21 | "48291F2A38FC6F35" |
"0AA15BACF326EC38_32362FF05E28E695_6006_UN" | "FC1=C(C=CC(=C1)C2=CN=CN=C2)C(=O)CC3=NC=C[NH]3" | 21 | "48291F2A38FC6F35" |
"83F8BFAC92F965FF_4DE58BC155258950_6006_UN" | "FC1=C(C=CC(=C1)C2=CC=CC=C2)C(=O)CC3=NC=C[NH]3" | 21 | "48291F2A38FC6F35" |
"10E2277D5C0DA2B9_03C888F45159DE24_6006_UN" | "FC1=C(C=CC(=C1)C2=CC=NC=C2)C(=O)CC3=NC=C[NH]3" | 21 | "48291F2A38FC6F35" |
"B5185C1A2FECE846_844DC67FF456D352_6003_UN" | "O(C1=CC=C(C=C1)OC2=NC=CS2)C3=CC=C(C=C3)C#N" | 21 | "489DAA5F1707705E" |
"FA9C7D8E72C048F8_BB6D3C77B5CE6E73_6003_UN" | "O(C1=CC=C(C=C1)OC2=NC=CS2)C3=CC=CC=C3[N+]#[C-]" | 21 | "489DAA5F1707705E" |
"9863714C82AC1BF7_BC3AC905D48353D1_6003_UN" | "O(C1=CC=C(C=C1)OC2=NC=CS2)C3=CC=CC=C3C#N" | 21 | "489DAA5F1707705E" |
"53233C8264068480_54BA6B614A7D7AAD_6003_UN" | "O(C1=CC=C(C=C1)OC2=NC=CS2)C3=CC=C(C=C3)[N+]#[C-]" | 21 | "489DAA5F1707705E" |
"61952D596B1BCB9D_DA81EE83F550ADD3_6003_UN" | "O(C1=CC=C(C=C1)OC2=NC=CS2)C3=CC=CC(=C3)[N+]#[C-]" | 21 | "489DAA5F1707705E" |
"0B598C2377F4F133_841EACC490745B66_6003_UN" | "CC(OC1=CC=C(C=C1)C#N)(CC2=CC=CC=C2)C(=O)O" | 21 | "48CEC0E47325F86A" |
"BB11596EAF514ACE_BB3E56CCD1ECE647_6003_UN" | "CC(OC1=CC=CC=C1[N+]#[C-])(CC2=CC=CC=C2)C(=O)O" | 21 | "48CEC0E47325F86A" |
"E84E30AA4830C98F_BC69A3BEB0A1DBE5_6003_UN" | "CC(OC1=CC=CC=C1C#N)(CC2=CC=CC=C2)C(=O)O" | 21 | "48CEC0E47325F86A" |
"D4CE6E828C174DA4_54E901DA2E5FF299_6003_UN" | "CC(OC1=CC=C(C=C1)[N+]#[C-])(CC2=CC=CC=C2)C(=O)O" | 21 | "48CEC0E47325F86A" |
"FD43C4F5D72E9335_DAD28438917225E7_6003_UN" | "CC(OC1=CC=CC(=C1)[N+]#[C-])(CC2=CC=CC=C2)C(=O)O" | 21 | "48CEC0E47325F86A" |
"6CF5556024FEB4B3_07F04621EAC5E941_6006_UN" | "COC(=O)C1=C(C=CC(=C1)C2=CC=N[N]2C)[N]3N=CN=C3" | 21 | "492EF2A31CF1FAB7" |
"FCB1AFFB626B28A2_F5E7F83D5CC85558_6006_UN" | "COC(=O)C1=C(C=CC(=C1)C2=C[N](C)N=C2)[N]3N=CN=C3" | 21 | "492EF2A31CF1FAB7" |
"AA2FC20A3B406FF3_3331C2797A257317_6006_UN" | "COC(=O)C1=C(C=CC(=C1)C2=CN=CN=C2)[N]3N=CN=C3" | 21 | "492EF2A31CF1FAB7" |
"67C68F29F8C19EAB_4CE2664871281CD2_6006_UN" | "COC(=O)C1=C(C=CC(=C1)C2=CC=CC=C2)[N]3N=CN=C3" | 21 | "492EF2A31CF1FAB7" |
"4215765C7F36DA40_02CF657D75544BA6_6006_UN" | "COC(=O)C1=C(C=CC(=C1)C2=CC=NC=C2)[N]3N=CN=C3" | 21 | "492EF2A31CF1FAB7" |
"A3DDFE5DA364F4C2_0786FAFC20C16823_6006_DP" | "N4CCC1(CN(C1)C2=NC(=NC=C2)C3=CC=N[N]3C)CC4" | 21 | "49584E7ED6F57BD5" |
"101A57E7BFC84C09_F59144E096CCD43A_6006_DP" | "N4CCC1(CN(C1)C2=NC(=NC=C2)C3=C[N](C)N=C3)CC4" | 21 | "49584E7ED6F57BD5" |
"06538A0205A6652C_33477EA4B021F275_6006_DP" | "N4CCC1(CN(C1)C2=NC(=NC=C2)C3=CN=CN=C3)CC4" | 21 | "49584E7ED6F57BD5" |
"DF0798ED788A2327_4C94DA95BB2C9DB0_6006_DP" | "N4CCC1(CN(C1)C2=NC(=NC=C2)C3=CC=CC=C3)CC4" | 21 | "49584E7ED6F57BD5" |
"4AD4CF93E1F3666A_02B9D9A0BF50CAC4_6006_DP" | "N4CCC1(CN(C1)C2=NC(=NC=C2)C3=CC=NC=C3)CC4" | 21 | "49584E7ED6F57BD5" |
"678CA0E25D989955_07A2653881C79118_6006_DP" | "N1CC[C@@H]2CN(CC[C@H]12)C3=NC(=NC=C3)C4=CC=N[N]4C" | 21 | "497CD1BA77F382EE" |
"39C1C5F58BE86523_F5B5DB2437CA2D01_6006_DP" | "N1CC[C@@H]2CN(CC[C@H]12)C3=NC(=NC=C3)C4=C[N](C)N=C4" | 21 | "497CD1BA77F382EE" |
"0D9BEFCC645D36E1_3363E16011270B4E_6006_DP" | "N1CC[C@@H]2CN(CC[C@H]12)C3=NC(=NC=C3)C4=CN=CN=C4" | 21 | "497CD1BA77F382EE" |
"59D1D7AEF1145FA7_4CB045511A2A648B_6006_DP" | "N1CC[C@@H]2CN(CC[C@H]12)C3=NC(=NC=C3)C4=CC=CC=C4" | 21 | "497CD1BA77F382EE" |
"46B18E9903EA713D_029D46641E5633FF_6006_DP" | "N1CC[C@@H]2CN(CC[C@H]12)C3=NC(=NC=C3)C4=CC=NC=C4" | 21 | "497CD1BA77F382EE" |
"9E55C1CEFBB7F9E8_268CC3D87B2119DF_1171_DP" | "NC3CCN(CC2=NC(=C(C1=CC=C(C=C1)F)S2)C)CC3" | 21 | "49ACFD6D89117EA5" |
"3E9AF31C4E7A16A3_00D9A56611C0A106_1171_DP" | "NC3CCN(CC2=NC(=C(CC1=CC=CC=C1)S2)C)CC3" | 21 | "49ACFD6D89117EA5" |
"C4D704EE97915E10_276687EAA10630DA_1171_DP" | "NC2CCN(CC1=NC(=C(C)S1)CCCC(OC)=O)CC2" | 21 | "49ACFD6D89117EA5" |
"E6F28E35A6A9F100_94AC25B4C4E079A9_1171_DP" | "NC3CCN(CC2=NC(=C(C1=CC=C(C=C1)C)S2)C)CC3" | 21 | "49ACFD6D89117EA5" |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.