product_name stringlengths 43 43 | product_smiles stringlengths 23 83 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
"3D38F2863B5592FB_8D4F1D74ECC8AB40_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CCN2CCN(CC2)C3CCC3" | 21 | "9E768903BCCBB37F" |
"23E4B651EBC6F01D_4E93DAB8117797D0_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2OC3=C(NC2)C=C(C=C3)Br" | 21 | "9E768903BCCBB37F" |
"7D78DFE8F0DF6BAD_557A4321648581DB_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC=CC2=CC3=C(C=C2)OCO3" | 21 | "9E768903BCCBB37F" |
"49C51752439EDA97_1582F61E12EF9D53_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=C(N=CC(=C2)COC)OC" | 21 | "9E768903BCCBB37F" |
"F638364EBAB2A810_85C555C027F3B39A_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC(COC)(N)C2=CC=CC=C2" | 21 | "9E768903BCCBB37F" |
"2BC2551E17EA61B6_0670A6A01A78ABCD_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=CC=C(C=C2)OCC(F)F" | 21 | "9E768903BCCBB37F" |
"409BC51B2E96F522_D54B1067A687C983_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=CC(=C(OC)C=C2)B(O)O" | 21 | "9E768903BCCBB37F" |
"F7E8CE5434D0BEAC_1C580B54336BEE91_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=CC=C(C=C2)C3=CSC=C3" | 21 | "9E768903BCCBB37F" |
"4D54DA0FDBA6A1F1_608CAF8EC14FA1E1_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CCC2=CC=C([S](C)(=O)=O)C=C2" | 21 | "9E768903BCCBB37F" |
"90A6FE5A1883F25B_52F5DC0B9E126612_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CCN2C=C(C#N)C(=O)NC2=O" | 21 | "9E768903BCCBB37F" |
"D781EA0BDF25B6E8_B5416DB35DCEEC84_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=CC=C(C=C2)C#CC(F)F" | 21 | "9E768903BCCBB37F" |
"CB7330C7BE4EAEEB_CC753148791E114C_6031_DP" | "O(C(=O)C1=C(C=N[NH]1)Br)CC(CC2=C(C)C=CC=C2)CN" | 21 | "9E768903BCCBB37F" |
"32B1AEDB1B0B606C_C73C62335F10E87F_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CCN(C)CCC2CCCCN2" | 21 | "9E768903BCCBB37F" |
"F915BB9E993384AB_36995552C68C62C8_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2CCC(O2)C3=CC=CC=C3" | 21 | "9E768903BCCBB37F" |
"F91B253492523635_A1B230FFDB3FD140_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CCCC2=C(N(C)C)C=CC=C2" | 21 | "9E768903BCCBB37F" |
"DFF4F6BADE4A244C_5BFC6524A36D9A18_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=C(OC)C=C(C=C2OC)C" | 21 | "9E768903BCCBB37F" |
"5D1D9A0BCAD8FAF5_F9826DE26130BCB8_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC(C)(C)C2=C(C=C(C=C2)F)F" | 21 | "9E768903BCCBB37F" |
"86A438DB6CFACDD3_60571D732AC7C664_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC3(CC2=CC(=CC=C2)Br)CC3" | 21 | "9E768903BCCBB37F" |
"59290BC1D8DC1F9B_BAA539D36F07BA3E_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC(N)C2=CC(=CC=C2)[N](=O)=O" | 21 | "9E768903BCCBB37F" |
"BBC7E31AA120C628_23E2337125B1EEBA_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CCCCCC2=CC(=CC=C2)Br" | 21 | "9E768903BCCBB37F" |
"EC338DDC4C03B1B8_4B091192E7CCA811_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CCCC2=CC3=C(C=C2)OCO3" | 21 | "9E768903BCCBB37F" |
"63C2A3659FD97A39_FCD8EF64FBAA92D0_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC3(C)CNC2=C(C=CC=C2)C3" | 21 | "9E768903BCCBB37F" |
"9DF0F758234DBEDC_05A46D2A12540D01_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)C[C@@H](C)C2=CC3=C(C=C2)OCO3" | 21 | "9E768903BCCBB37F" |
"EEA436E9E8E60370_72B3EBB9875B97A2_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC[N]2N=CC3=C(N)N=CN=C23" | 21 | "9E768903BCCBB37F" |
"BB817504C0D416F8_D1D494E041B00C98_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=C(C=C(C=C2)C(F)(F)F)Br" | 21 | "9E768903BCCBB37F" |
"CA5EA29166D9F99D_4CB1803F68833732_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CCNCCCN2C(OCC2)=O" | 21 | "9E768903BCCBB37F" |
"1B0928475E4047CE_29E0690235D0BDAB_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CCC(N)C2CCC(F)(F)CC2" | 21 | "9E768903BCCBB37F" |
"46487B519954BB37_C7F96C482DEBD4C8_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)C[C@H](C)N(C)C2=C(C=CC=N2)F" | 21 | "9E768903BCCBB37F" |
"CDC451E1701543FF_2BA967E796B5340D_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CCCC2=C(C=C(C=C2F)Br)F" | 21 | "9E768903BCCBB37F" |
"AD185D8CCC9CFBB6_BF0C70160244B1BC_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC(C2=CC(=C(C)C=C2)C)(C)N" | 21 | "9E768903BCCBB37F" |
"47233DBD684A208C_A92E164FC7BA8CFE_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CCC2=C(C=C(C=C2)[N](=O)=O)Br" | 21 | "9E768903BCCBB37F" |
"81A48E3D783B8581_77CA4459A0AC0D46_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC23CC(C(OCC)=O)(C2)CO3" | 21 | "9E768903BCCBB37F" |
"0C7233D9D572CA09_5C8D022777A277AD_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=CC(=CC(=C2)F)C(F)(F)F" | 21 | "9E768903BCCBB37F" |
"0E32F04BF340DEA5_2BD13E384E314504_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=C([S](C)(=O)=O)C=CC=C2Cl" | 21 | "9E768903BCCBB37F" |
"8E4175672CCCE798_040D76FE3F89641E_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC(C(C)(F)F)C2=CC=CC=C2" | 21 | "9E768903BCCBB37F" |
"3414BDE780F05B14_E1F62AE462F81E42_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC(N)C2C3=C(CC2)C=CC=C3" | 21 | "9E768903BCCBB37F" |
"0F16D2AED86B62DF_6F61DDFC32B6D4B2_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=NN=C([N]2C)C3=CC=CS3" | 21 | "9E768903BCCBB37F" |
"9A39DBE8013FAABE_444A9A990FD3F122_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=CC(=C(OC)C=C2)CC=C" | 21 | "9E768903BCCBB37F" |
"6B0DF5ADDDF16F36_9884ABA12909F796_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC=CC2=CC=C(N(C)C)C=C2" | 21 | "9E768903BCCBB37F" |
"E11D01E2FA0BAC9B_61840C280CD6082E_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC3=C2N=CC=CC2=CC(=C3)Br" | 21 | "9E768903BCCBB37F" |
"23B857F45F925349_A940B3F779FD0A87_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)C[C@@H]2[C@@H](CN(C(OCC)=O)C2)N" | 21 | "9E768903BCCBB37F" |
"A8A3AA0B13FFC471_B34971C4526B79A4_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC(C)(N)COC2=CC=CC=C2" | 21 | "9E768903BCCBB37F" |
"0495DD23767C809E_28BA301EE2E2306C_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CCC3CC2=C(C=CC=C2)CN3" | 21 | "9E768903BCCBB37F" |
"F18988DA50E419FC_9087E3357A41E3C5_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC(C)(C)NCC2=CC=CC=C2" | 21 | "9E768903BCCBB37F" |
"68000E6C20B50A20_56F8B3730A8006EC_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CCC(N)C2=C(C=C(C=C2)F)F" | 21 | "9E768903BCCBB37F" |
"A545E7632D1D800C_116106E3A8F7F995_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC3=C(C)N=C2C=CC=CC2=C3" | 21 | "9E768903BCCBB37F" |
"3E2A355DF52B3B56_1EE0DE01DAB8DAA7_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC(CC(F)F)C2=CC=CC=C2" | 21 | "9E768903BCCBB37F" |
"1BA9DCD3DC97ED24_38E6A71950035BBC_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC[C@@H]3CC2=C(C=CC=C2)CN3" | 21 | "9E768903BCCBB37F" |
"581BA411F1C4F714_E16DE72792EBA859_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2(C)CCCC3=C2C=CC=C3" | 21 | "9E768903BCCBB37F" |
"A2DAB91741586BB3_FD9940F07514800F_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=CC=CC(=C2C(F)(F)F)C" | 21 | "9E768903BCCBB37F" |
"AF59C665F0E78E1A_1949D79C10D967BB_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=NC=C[N]2CC3CCOC3" | 21 | "9E768903BCCBB37F" |
"E64AF4500E150F41_B5253BC3BBA84F9A_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC3CCC2=C(C=CC(=C2)F)O3" | 21 | "9E768903BCCBB37F" |
"B4B0CD8E4AA3F445_9D2817E34FF744F4_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=CC(=NO2)C3CCNCC3" | 21 | "9E768903BCCBB37F" |
"4401E70842A2F96D_545A4F2B9F27E044_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=CC=CC(=C2)SCCCC" | 21 | "9E768903BCCBB37F" |
"3F85719D686C6A92_F13963CA75B7FA1D_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2CC2=CC3=C(C=CC=C3)Cl" | 21 | "9E768903BCCBB37F" |
"B75C4DF4B4118354_17C1D3B92726E30E_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=C(OC)C=CC(=C2)C(C)C" | 21 | "9E768903BCCBB37F" |
"527E6CECF1DEF2D0_4556CBC5F88211D7_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=CC=CC3=C2OC(C)(C)C3" | 21 | "9E768903BCCBB37F" |
"55A97E05422AF6A2_589B71033C4221C0_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=CC=C(SCC(C)C)C=C2" | 21 | "9E768903BCCBB37F" |
"2C1FB63453DFFC52_89BF8336AED5A458_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=CC(=CC=C2)OCC3CC3" | 21 | "9E768903BCCBB37F" |
"E4AAE034CC6F5A8D_1353A974763CFF60_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC(F)(F)OC2=CC=C(C=C2)Br" | 21 | "9E768903BCCBB37F" |
"A39CFC123913F420_C3D8E2F39C8DF869_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=CC=C(C=C2)C3(F)COC3" | 21 | "9E768903BCCBB37F" |
"CF5D53079AB97481_7EEB18F0ABD2950F_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=CC(=C(OC)C=C2)C(C)C" | 21 | "9E768903BCCBB37F" |
"E7D72F745A4A61AD_43441267DFED04BA_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC23CCC(CC2)(C(F)(F)F)C3" | 21 | "9E768903BCCBB37F" |
"6F0FBB35355C0054_11D29C676A4A4467_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC3=CC2=C(C=N[N]2C=C3)C#N" | 21 | "9E768903BCCBB37F" |
"4F75F08D6EA6A5D3_23AD16CC18504E30_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC(N2CCN(C)CC2)CCN" | 21 | "9E768903BCCBB37F" |
"EB68D41397FC5286_7AEBFC7603AC1609_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2NCCC3=C2C=C(C=C3)Br" | 21 | "9E768903BCCBB37F" |
"19E92FDCBE143BCB_0D631A4485C9742F_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)C[C]2(CN)C[C]3(C2)C[C](C3)(F)F" | 21 | "9E768903BCCBB37F" |
"D4099E102E134B76_F2404167F3A480EB_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=C(N=C(N=C2Cl)C3CC3)Cl" | 21 | "9E768903BCCBB37F" |
"FB0F6CE81AF9CCF3_636C1BA37A8682F6_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=C(C)N=C(S2)N3CCCC3" | 21 | "9E768903BCCBB37F" |
"D82A2A27DF89B9EC_EEDFCFD9C6B07A28_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CCC2=C(OCC)C=CC(=C2)C" | 21 | "9E768903BCCBB37F" |
"B87B988EF959837A_0FEFBC29326D0EE2_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC(N)COCC2=CC=CC=C2" | 21 | "9E768903BCCBB37F" |
"2F0CD9B0BD04E9B1_4D0647BC70210C8B_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CCNC(=O)N2CCCCCC2" | 21 | "9E768903BCCBB37F" |
"9D8CAD49CF4FD29A_F83948AEC5E398AF_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC3CCC2=C(C=CC=C2)CC3" | 21 | "9E768903BCCBB37F" |
"3A39C541A1C67036_3EA95F78007D8B52_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=NC(=C(C(OC)=O)C=N2)C" | 21 | "9E768903BCCBB37F" |
"625AF022D5F2910A_18242D2013E14195_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=CN=C(C(OC)=O)C=C2C" | 21 | "9E768903BCCBB37F" |
"8B9CC4AD32A701E5_A51F27B85A919E0E_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=CC=C(C=C2)OC(=O)C=C" | 21 | "9E768903BCCBB37F" |
"6E20A503AAA39805_AEFE2A8E975E14EE_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)C[C@H]2[C@@H](CNC2)C3=CC=CC=C3" | 21 | "9E768903BCCBB37F" |
"719BE5D8BC6D1747_8762DCFE9F213430_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC3CCC2(CCCCCC2)O3" | 21 | "9E768903BCCBB37F" |
"1A00613A1C81261B_0954C10A4CC44F8A_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=CC=CC(=C2N)C(F)(F)F" | 21 | "9E768903BCCBB37F" |
"489E678EEC21F30A_553CAC67E97145EE_6031_DP" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2CCC3(CN2)CCSCC3" | 21 | "9E768903BCCBB37F" |
"06D74E63822D17E5_479AC0A46028E2FA_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CCC2=C(OC(C)C)C=CC=C2" | 21 | "9E768903BCCBB37F" |
"E391C4894AD39C16_F4C3352511D8F385_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2(C)CCCN(CCC#C)C2" | 21 | "9E768903BCCBB37F" |
"827E49CD361BB337_218207E0514E1FED_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=CC(=C(CC)C=C2)C(=O)C" | 21 | "9E768903BCCBB37F" |
"0811BA8E50664DFB_3CADF91C6866881E_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2(CC(F)C2)C3=CC=CC=C3" | 21 | "9E768903BCCBB37F" |
"45FC6C1CAD24AA5F_529457F9F70224F8_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2(OCCO2)C3=CC=CC=C3" | 21 | "9E768903BCCBB37F" |
"CC6C369AC168864F_98AC1F7132B00B6B_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC(C)(C)CNC2CCNCC2" | 21 | "9E768903BCCBB37F" |
"466102CB998140BB_E61695F75A662AD9_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=CC3=C(C=C2)C(=O)NN=C3" | 21 | "9E768903BCCBB37F" |
"F57199D620166CAB_FAEE0807D121BA89_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CCOCCOCCOCC#C" | 21 | "9E768903BCCBB37F" |
"787B91465D4203FA_AA84804BBD1CDFAB_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=CC=NC(=N2)C[S](C)(=O)=O" | 21 | "9E768903BCCBB37F" |
"A43CE323770D546A_EB7718ACF6F4535B_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)C2=COC(=CC2=O)COC(C)=O" | 21 | "9E768903BCCBB37F" |
"56164D2820012B50_5AD957299C844536_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC23CCC(C(OC)=O)(C2)CO3" | 21 | "9E768903BCCBB37F" |
"E912B3D8D9FF9F36_0105CF31A4E89F9E_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CCCCSC(N(CC)CC)=S" | 21 | "9E768903BCCBB37F" |
"0BBE71C6FB127809_9DC1F34F33646196_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC(C)(C)C(N)C2=CN=CC=C2" | 21 | "9E768903BCCBB37F" |
"1AB602267169E553_EDB1F17E9676D5F8_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=C(C)C=CC(=C2C)[N](=O)=O" | 21 | "9E768903BCCBB37F" |
"015B943634A5FD94_95C1558E0A93BF3B_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=C(CC)N=C(C=C2)C(C)C" | 21 | "9E768903BCCBB37F" |
"91F1D6699DEBBA91_46EC5173879F022C_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CCC2=CC3=C(C=C2)C=CC=C3" | 21 | "9E768903BCCBB37F" |
"B182FED0A9E4290E_E3A9AD6E91ED5D67_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=NC(=CS2)C3=NC=CC=C3" | 21 | "9E768903BCCBB37F" |
"5CD8BD583C4078E8_FB071D4B009F079C_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=C(C=C(OCCC)C=C2)C" | 21 | "9E768903BCCBB37F" |
"F4F5257D15CBF3B5_2D6AC003CAD7BC0B_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CCNC(CC)C2=CC=CC=C2" | 21 | "9E768903BCCBB37F" |
"86F3ED10BF0FDD73_F2491AB5F150852B_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC(C)(C)COC2=CC=CC=C2" | 21 | "9E768903BCCBB37F" |
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