product_name stringlengths 43 43 | product_smiles stringlengths 23 83 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
"B041A4DF49BE2247_4002AA7C5A843726_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CCN[S](=O)(=O)N2CCNCC2" | 21 | "9E768903BCCBB37F" |
"070AF6399B41D643_82805E5A1583BBF4_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=CN=C(S2)C3=CC=CC=C3" | 21 | "9E768903BCCBB37F" |
"60F9C2CF4ADC5951_B2A010416FDC6877_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CCCN(C)CC2=CC=CC=C2" | 21 | "9E768903BCCBB37F" |
"17CF1942FD0F4BAD_866E488215A2D305_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=CC(=CC=C2)[N]3C=CC=N3" | 21 | "9E768903BCCBB37F" |
"D3A122C8A3EA0ECC_08F50A06D488C9AE_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC(C)(C)C2OCC(C)(C)CO2" | 21 | "9E768903BCCBB37F" |
"4D09A8DA93F43F92_F7CB8995063DC25D_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CCC2=CC3=C(C=C2)OCCO3" | 21 | "9E768903BCCBB37F" |
"93B42C28213292C9_E0E98ED4F7436315_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CCCC2=C[NH]C3=C2C=CC=C3" | 21 | "9E768903BCCBB37F" |
"52F1E01939774B6D_ACACC55F030220DF_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=N[NH]C(=C2)C3=CC=CC=C3" | 21 | "9E768903BCCBB37F" |
"9D3CA76C2833BC9A_373235669B792D5E_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CCCNCC2=CC(=CC=C2)Cl" | 21 | "9E768903BCCBB37F" |
"E83E08EEFC20AF9A_4324BEA8F99483EB_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=C(OCCOC)N=CC=C2" | 21 | "9E768903BCCBB37F" |
"73FCD0C885D76724_672C7E1D0388A31C_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC[N]3C2=C(C=C(N)C=C2)C=C3" | 21 | "9E768903BCCBB37F" |
"76E995B52B9F00BA_FE35EF1876485958_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CCN[S](=O)(=O)N2CCOCC2" | 21 | "9E768903BCCBB37F" |
"25298ECB9D599097_9B16ADF6CE63C7E7_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC(CN)CC2=CC=C(C=C2)F" | 21 | "9E768903BCCBB37F" |
"5215D759B17228D4_93B9CACDF4A33E87_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC[N]2C3=C(N=C2C)C=CC=C3" | 21 | "9E768903BCCBB37F" |
"7C6ABD230B33CA1C_6AE14016F4FE92FE_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=CN=C([NH]2)C3=CC=CC=C3" | 21 | "9E768903BCCBB37F" |
"F885651177B1B9A6_CD23DEFC33B45C1E_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=C(C=CC=C2)OCC3CC3" | 21 | "9E768903BCCBB37F" |
"EA18129F40DED4D1_7641ADC8AB5BC7DA_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CCN(C)C2(CN)CCCCC2" | 21 | "9E768903BCCBB37F" |
"BC7223A0B29296D5_DBD46CFD681FA3BC_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=NOC(=C2)C3=CC=CC=C3" | 21 | "9E768903BCCBB37F" |
"2098D91E955F8058_3AB43244C077003E_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CCC2=CC=C(C=C2)C(F)(F)F" | 21 | "9E768903BCCBB37F" |
"4C9B8931E0C78AB8_BA471EDF75F46058_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC3=CC2=C(C=CC(=C2)C)N=C3" | 21 | "9E768903BCCBB37F" |
"5BA41A4CD0A76360_0A18EF9A6C8EB39A_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CCNC(=O)OC2=CC=CC=C2" | 21 | "9E768903BCCBB37F" |
"98E59AC76A64C680_E289311B1E1DC44C_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CCNCC2=CC(=C(C=C2)Cl)Cl" | 21 | "9E768903BCCBB37F" |
"A0CB434CBA0CA4ED_8033A928CE1591C6_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=CC=C(C=C2)C3(CC3)C#N" | 21 | "9E768903BCCBB37F" |
"6B9BD4F6E1794913_404598FE091F686F_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=CC=C(C(CC)(C)C)C=C2" | 21 | "9E768903BCCBB37F" |
"F95D5B82998E6D1C_B057A00550CF967B_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC3=CC2=C(N(C)CCC2)C=C3" | 21 | "9E768903BCCBB37F" |
"29D6E7FD6E7660D7_8F17ADFACC4CB266_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC3(CC2=CC=C(C=C2)F)CC3" | 21 | "9E768903BCCBB37F" |
"726BA22C48FB2CC8_8E3F483DFD47015E_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=CC=C(NC(OC)=O)C=C2" | 21 | "9E768903BCCBB37F" |
"6990B7F5064F95DC_0FEE8D3226F21BEE_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=N[N](C=N2)C3=CC=CC=C3" | 21 | "9E768903BCCBB37F" |
"E03F9897A64A1200_933CDA8AFFEF8F61_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=CC=C(OCOCC)C=C2" | 21 | "9E768903BCCBB37F" |
"B0C1179E97BC2BDA_2478DEBD02771E26_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CCN3CC2=C(N)C=CC=C2C3" | 21 | "9E768903BCCBB37F" |
"5C8E6D79E8FB2473_E0B8DC78F9C8CCE0_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2CCCN2CC3=CC=CO3" | 21 | "9E768903BCCBB37F" |
"44D61316046C818B_21698AD80C39EEAA_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2(C[S](C)(=O)=O)CCOCC2" | 21 | "9E768903BCCBB37F" |
"E00ED287C3C54EA9_D02305A65282E4EE_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CCC2=CC=C(C=C2)OC(F)F" | 21 | "9E768903BCCBB37F" |
"2C0612EB532D7C7F_2A3FDE9F9A49BC13_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC(N)C2=CC(=C(C(=C2)F)F)F" | 21 | "9E768903BCCBB37F" |
"AD0D4DE78D70EEA6_8BB45EFA2B2D5A71_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CCCN(C(C)C)CC(F)(F)F" | 21 | "9E768903BCCBB37F" |
"A20F7A8717FB7BFA_CE74A6274546277A_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2CCC3=C(OC)C=CC=C23" | 21 | "9E768903BCCBB37F" |
"BC3E40E6EF8A9F2D_F2C564096FB1A8E7_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=CC(=CC(=C2[N](=O)=O)N)F" | 21 | "9E768903BCCBB37F" |
"1F335091499C6222_02F66613F0D546F6_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC(CC2=CC=C(C=C2)Br)C#N" | 21 | "9E768903BCCBB37F" |
"530D4EEF9AE77D01_AF36CC43016146AD_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC(C)(C)C2=CC(=C(C=C2)Cl)Cl" | 21 | "9E768903BCCBB37F" |
"A5847EB8155C0419_7CAFC169086CE49E_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=CN=C3C(=CC(=C[N]23)Br)C" | 21 | "9E768903BCCBB37F" |
"06C3F6170B03ECE1_73BAC40329BAE6A9_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=CC(=N[NH]2)C3=CC=NC=C3" | 21 | "9E768903BCCBB37F" |
"223698CC0B0BA703_CE646D18D8C48721_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2CCCC(C(OCC)=O)C2" | 21 | "9E768903BCCBB37F" |
"17CBC0001A26EB74_AF2809F052457E18_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC3=C2N=CC=CC2=CC=C3Cl" | 21 | "9E768903BCCBB37F" |
"128958A3C635FF94_613D1B0D70185FCE_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=C(CCN(C)C)C=CC=C2" | 21 | "9E768903BCCBB37F" |
"5F2D8B52A0B34CD9_1DAA8CE885C6B0DA_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CCSC2=CC=C(C=C2)[N](=O)=O" | 21 | "9E768903BCCBB37F" |
"66ACDCBD56DEC776_00FCF5BC3E48B2C9_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC3=CC2=C(OCCN2C)C=C3" | 21 | "9E768903BCCBB37F" |
"9CAD61962ED043AB_C83720949D90AC87_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=C(OCCC)C=CC(=C2)Br" | 21 | "9E768903BCCBB37F" |
"B6D17A4342541BCA_1B0FC057FA625C2A_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC[S](C2=CC=C(N)C=C2)(=O)=O" | 21 | "9E768903BCCBB37F" |
"B729809D4E48B9AD_2962DC3820B6BD16_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CCCCC2=CC(=C(C)C=C2)C" | 21 | "9E768903BCCBB37F" |
"A484899B2ED68E47_0E99E01E4737748D_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=C([N](C)N=C2C(F)(F)F)Cl" | 21 | "9E768903BCCBB37F" |
"C585D17043948447_4B0F5B307A4CE44B_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CCCC2=CC3=C(N=C2)C=CS3" | 21 | "9E768903BCCBB37F" |
"1D61E0799572188D_08E19DC765494C16_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC3=NN=C(C2CC2)[N]3C4CC4" | 21 | "9E768903BCCBB37F" |
"66C92B3D92AFF5BB_B007D641FB318BAC_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)C[C@H](CC)NCC2=CC=CC=C2" | 21 | "9E768903BCCBB37F" |
"9313C3141040190D_5C5AD5AF48583D03_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CCOC2=CC=C(C=C2)CC#N" | 21 | "9E768903BCCBB37F" |
"29C1A8CDE3E57033_B1B1D196C7EE9DC4_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CCC2CCCC3=C2C=CC=C3" | 21 | "9E768903BCCBB37F" |
"D0C87123053265FF_7D6CA289AFC3F70C_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CCCC(N)CC2=CC=CC=C2" | 21 | "9E768903BCCBB37F" |
"719A2A4553AB5058_61350A5900940C94_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CCCCC2=CC(=C(C=C2)Cl)Cl" | 21 | "9E768903BCCBB37F" |
"45E6300347F0B321_D28B977E62A9FABD_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CCCC2=CC3=C(C=C2)OCC3" | 21 | "9E768903BCCBB37F" |
"CAFB506FD14D4E14_FB46A14AF0A4FBEC_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=CC(=C(OC(C)C)C=C2)Cl" | 21 | "9E768903BCCBB37F" |
"58AE84C1175484C6_CA75CFE4C08B52A6_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=CC3=C(N=C2)C(=CC=C3)F" | 21 | "9E768903BCCBB37F" |
"E8CBE2B63BC9538F_026E9ED4E3E4FBDA_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CCSCCCC2=CC=CC=C2" | 21 | "9E768903BCCBB37F" |
"8C64E5F1F8DDD1A2_6F2D3220110715E4_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CCCC2=CN=CC(=C2)OCC" | 21 | "9E768903BCCBB37F" |
"A56964898F51E334_13340E29FC026BC3_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CCCC2=C(C=C(OC)C=C2)C" | 21 | "9E768903BCCBB37F" |
"B205FC9E7A9BF3E3_A8B3CB42947E5BD4_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2CNCC(OCCOC)C2" | 21 | "9E768903BCCBB37F" |
"55AD5482FCE8D3C3_3CDD1F3B42C96A2F_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=CC(=C(OC(C)C)N=C2)Cl" | 21 | "9E768903BCCBB37F" |
"13E95EF0D75E7551_1170AAC0D908E14A_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC(C)NCC2=CC(=CC=C2)Br" | 21 | "9E768903BCCBB37F" |
"65647E2D34EF49F3_F7500A79729FA87C_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CCC2CCC3(CC2)OCCO3" | 21 | "9E768903BCCBB37F" |
"587F21084C86E446_E337B8881ED03870_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=CC=C(OCC#CC)C=C2" | 21 | "9E768903BCCBB37F" |
"F4BC576C12256488_FCE6BFBF432D42A5_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC3COC2=C(C=C(N)C=C2)N3" | 21 | "9E768903BCCBB37F" |
"240AC8C0E024F572_FE5EEF065F32185E_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2(CCCC2)C3=CC=CC=C3" | 21 | "9E768903BCCBB37F" |
"F044F17ECD15CC49_B42CDFD066BB38C5_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CCNCC2=CC=C(OC)C=C2" | 21 | "9E768903BCCBB37F" |
"B1AF85C9CE8D9FEC_9F0147E96708A035_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CCNCC2=CC(=C(C=C2)F)Br" | 21 | "9E768903BCCBB37F" |
"123FA113EA30A9A8_4BB6CCFEE4B167A1_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=C(C(=C(C)C=N2)[N](=O)=O)C" | 21 | "9E768903BCCBB37F" |
"306B970E203B790B_9C76E4FBE2D7C219_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC(C)(CN)CC2=CC=CC=C2" | 21 | "9E768903BCCBB37F" |
"71584E91D6EB7C76_2A4F98964CDD3200_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=NC(=CS2)C3CCCCC3" | 21 | "9E768903BCCBB37F" |
"B454BFE1707C4694_8AD9E537B30DCE6F_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC3=CC2=C(N(C)C(=O)O2)C=C3" | 21 | "9E768903BCCBB37F" |
"043510EC46FC4148_33C25D711A2B2FA2_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CCC(C)OCC2=CC=CC=C2" | 21 | "9E768903BCCBB37F" |
"0A1DBE2F7E6D0807_BE0CD2AB51CB19CA_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=C(C=C(C=N2)Br)C(F)(F)F" | 21 | "9E768903BCCBB37F" |
"118A48C145F20CB2_BA02C39E5E4F5858_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CCC2CCCCC23OCCO3" | 21 | "9E768903BCCBB37F" |
"C3DBAE8092FFD0C0_A7AEF1F26182B516_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC(CN)CC2=C(C=CC=C2)Br" | 21 | "9E768903BCCBB37F" |
"784EBF724CD28252_5821352A539EDFB2_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=C(C(=C(C(=C2F)F)Br)F)F" | 21 | "9E768903BCCBB37F" |
"7D5F8939D4F358D7_774FF683C544133F_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=CC(=C(C=C2)I)C(F)(F)F" | 21 | "9E768903BCCBB37F" |
"520D8A217C71AE72_F448864F5C31A182_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=NN=C[N]2C3=CC=CC=C3" | 21 | "9E768903BCCBB37F" |
"8BB3D18DF643191E_420DA42237530428_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=NC=C[N]2C3=CC=CC=C3" | 21 | "9E768903BCCBB37F" |
"F48EFAFC2FF0AA54_9FC8C9A877AF8BB6_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC(CC2=CC(=CC=C2)Br)C#N" | 21 | "9E768903BCCBB37F" |
"DAA585BE28AFCC24_7771626D1AC2F741_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=CC=C(C=C2)OCC3CC3" | 21 | "9E768903BCCBB37F" |
"759502715F3043EA_7E00006395DCBEFC_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC(C)C(N)C2=CC=C(C=C2)Br" | 21 | "9E768903BCCBB37F" |
"BC45A88819D4AA22_3EC314BBB3150BDF_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC(C)(C)C(N)C2=CC=CC=C2" | 21 | "9E768903BCCBB37F" |
"3B8D41A888D055B4_180DB305113CC0EF_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC(CC2=C(C=CC=C2)Br)C#N" | 21 | "9E768903BCCBB37F" |
"668EFFFE39EE06DB_BDE6A18BC4D47535_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC(CN)CC2=C(C=NC=C2)Cl" | 21 | "9E768903BCCBB37F" |
"887AAF3851FD70CD_1D65FC04D81368DD_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=CC=CC(=C2)NC(OC)=O" | 21 | "9E768903BCCBB37F" |
"87B17205626E8538_14FF863613732A4A_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CCOCCOCC2CCCO2" | 21 | "9E768903BCCBB37F" |
"91251C4D03BABE0E_D026DADE4F4715CA_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC3=C[N]2C=C(Br)N=C(Br)C2=N3" | 21 | "9E768903BCCBB37F" |
"F2114CA8F3322498_0103D14D72165F42_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC3=C(N(C)C2=NC=N[N]2C3)C" | 21 | "9E768903BCCBB37F" |
"51A2DBBC00246249_96F3BC76BCACE22E_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=CC(=C([NH]2)C)C(OCC)=O" | 21 | "9E768903BCCBB37F" |
"D480FA68D66A5C84_DCBC118F8A9B3B0E_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC3=C(N(C)C2=NN=N[N]2C3)C" | 21 | "9E768903BCCBB37F" |
"C2AA58E541DBD76E_C36944D19CB75F46_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2(N)CCOC3=C2C=CC=C3" | 21 | "9E768903BCCBB37F" |
"1F72CACC46E73DD1_12925B26FDB2786A_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2(N)CCCC3=C2C=CC=C3" | 21 | "9E768903BCCBB37F" |
"3977EAF414DF4398_9818AEC99973AF29_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=NC=C(C=C2)OC(F)(F)F" | 21 | "9E768903BCCBB37F" |
"3211C21FF0084131_29716D08467E6401_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CCC(N)C2=CC(=C(C=C2)Cl)Cl" | 21 | "9E768903BCCBB37F" |
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