smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=CS2)COC | D48BC0600BE64A74_4E92BA487B3D6AA3_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2C3CCC(C2)CN3 | 2B2AEE6ACAC9BE2D_37247F34F29E8F99_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C=C(SCC)C=C2)Br | 7D97D1C18717797F_6E3032DABC8DB8C1_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NC=CC(=C2)Br | 5E40121B6E2A3CA7_A02BA66D9F577180_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C(=CC=C2)F)OC(F)F | BC4F64DFADB4436B_F9382D039AB81A10_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2(COC)CCOCC2 | 52D96396F288EA61_F3253D0C124A3705_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC#CC2=C(C(=CC=C2)F)F | 565ED7B66842BCDF_C311721720BE0107_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC#CC2=C(C=CC=C2)Cl | 7302F52EDB68FEA6_769F3C420D4E5032_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OC2=CCCC3=C2C(=NO3)C | 0DB02BE81E07036D_529E34D2F12D8703_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC3(C(N)C2=CC=NC=C2)CCC3 | A07E70AC1FB7642E_157D78AA4BC65197_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC2(CC)COC(CI)C2 | BF002962F3AB0452_63A7E34116D2D71E_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC(OCC)C2CC2 | 1721D0326B9E66A9_F60DEACD705F0B1F_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCSCC2=NC=CS2 | 17B11D1269ED5303_7C88DAFC546FD25D_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCCCC2(C)C | BD79AF363C317051_A8D92BCC829B2447_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2CC2C(C)(C)C | A64DDD8FCE69E746_CA4CE1EECC45D864_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=C(C=C2)C(F)(C(F)(F)F)C(F)(F)F | BB7DAC0EBB464416_0A3256614E5523CF_6031_UN | 30 |
COC(=O)N1CCCC(C1)C(=O)OCC(C2=CC=CC=C2)C(F)(F)F | D32842C1A8F3F312_34C42FBE49B03655_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2C3CCCCC23 | 2A49CB3E19AC0F45_3835C2E6BFAFAFAD_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCN2CC3=CC=CC=C3 | 6CD03D728FC85546_95B2A63EBA8C8B4B_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCCCCC2=CC(=CC=C2)Cl | D4066FB069857037_BED797291FB43BCB_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2CC(C)C2 | 1BA9F2FB25EAEA6D_F5241B7FAAE8A313_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC2OC2(C)C | 99041BE018ECE7EA_2D829DF77AA331DB_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC2(OCC)CCOCC2 | EFEE105531555CBD_C5DECC768309BFA6_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2(OCC)CCC2 | 5CBBB6353F76A985_89702B10DB138C0B_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCCCN(C)C2=O | ECA96867BA40A5FB_4A094330CA31FF98_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OC[C@H](N)C=C | 13CDC62C3DB21475_F2A0DC16C310A91C_6031_UN | 18 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCC(C)(C)CN2 | B89E1D37B122C5C4_094DCA5AE0687E9B_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC(CCC(C)C)N | 2EE8F09620D5FE4E_261543A8D7D959C6_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OC[C@@H]3CC2=C(C=CC=C2)CO3 | 6363B7C6EE4E1205_D0B80F3C3D0D53F8_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=C(C)SC(=C2)C | 23C7ADC4FF7003E4_0A9D0FF355437E13_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2(C)CCCOC2 | 4CEC6D392FEB2CD2_C87592DD001657F3_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCN2CCN(CC[S](=O)(=O)O)CC2 | 499DC3574519AFEA_A48161BDA92D4677_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NN=C(C(C)C)S2 | 80316E91D54A1F18_EB094F554C332987_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(N=C(CCCC)[N]2CC3=CC=C(C=C3)C4=C(C=CC=C4)C5=NN=N[NH]5)Cl | 9D52889040327B51_4E6DBD5A49726475_6031_UN | 42 |
COC(=O)N1CCCC(C1)C(=O)OCCN2CCN(CC2)C(=O)C3=CC=CC=C3 | 5BD8E7D385FA5177_F85FAA6C3DF359DA_6031_UN | 29 |
COC(=O)N1CCCC(C1)C(=O)OCCN2CCN(CC2)C3=NN=C(C=C3)Cl | 5A88D0CD014EA0C7_2D2C146CF1D82BB6_6031_UN | 28 |
COC(=O)N1CCCC(C1)C(=O)OCC(CC)NC2CCC(CC2)C(C)(C)C | F31D66E66FA4B5F4_2489D3B50A556D25_6031_UN | 28 |
COC(=O)N1CCCC(C1)C(=O)OCC#CC2=CC=C(C=C2)[N](=O)=O | 4ED0DC18059FB953_8F2F6E190A2CB4B3_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC3CCC2(CCOCC2)O3 | 7193B9BE1F14783D_58C928BC4879255C_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=NC=C2)F | 4D3CE9720932976D_808A6FCDD9F84353_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC(OC)C2=CC=C(C=C2)F | 8CF649A8264FE81A_A5E232681777024B_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=C(C=C2)F)CBr | 9C56C885F7A2B713_23B8DC7712F779C3_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCN2C3CCCCC3 | 093DFED51D87A242_8CD29E424ED02BB4_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=CC(=C2)[N]3C=C(CN)N=N3 | F72C6014D7E682CF_02F5E9C8222171FB_6031_DP | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=C(C=C2)F)Cl | 12A06A848D2AFBD0_8987CA363EB45649_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2(N)CC3=C(OC2)C=CC=C3 | C95F85202FDF6FA4_6E4AF906C706C5D7_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=NC=C2Br)OC | F0B8FC4A1A639416_691DD1D19E0F606C_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC(C)(N)CC2=CC=C(C=C2)Br | E3703D2B45FE4E5B_7338B2EF287309EB_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC(C)(N)CC2=CC=C(C=C2)F | 9DF53028E024D09F_928E82E73F55E49F_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC3CCC2(CCOCC2)CN3 | 1180B3F967D6FD3B_6D53CD3CC4016C75_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2(CN)CCCC2 | F9786BA5792685E6_1AE28167A4E235BE_6031_DP | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C=CC=N2)Cl | 11376FF8A12F553F_CEF518324D8578B3_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C)N=CC(=C2)F | 84BA135F0263667F_CC7E16E70475FDDB_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OC[C@@H]2CCCN2C(N)=O | FAC68AEB61331D23_52F6684B0C07E4F1_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCC(CN2)(C)C | B89E1D37B122C5C4_35EA19F44C9E3A5F_6031_DP | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC(N)C2=C(C(=CC=C2)Cl)Cl | 85C1E70F4A5AD944_36314DE3B1A79F51_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC3=N[N]2C=C(C=NC2=N3)Br | 4D41A96F26F3AB81_99030CC259E7075F_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OC[C@H](CC)N | CDDC0BDA96700C54_DAA6DB8630213175_6031_DP | 18 |
COC(=O)N1CCCC(C1)C(=O)OCC(CCN)(C)C | 0458BCCE7833AB35_AE96E15FDE526075_6031_DP | 20 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=CC3=C(C=C2)CCC3 | 61EF7BE657070DDB_2CB151098BA1E001_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(N)C=CC=C2I | 0FC619DC56794E65_7659E93717F0C485_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2[C@@H]3COC[C@H]23 | 4FECC544A30C5231_0B1084630F7E5209_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=CC(=C2C)OC | 021C7BCCA95F37C7_6EFA13A70488A022_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CN=C3C=CC(=C[N]23)F | 8C0F0B69BD291CEF_54A2E6B3A0311C62_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OC[C@@H]2[C@H](C)CCCN2 | F3AC770CCCECD2BC_904A73FC3DD0BC48_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NC(=NO2)C(F)F | 00F7FB3569CBAC82_3AEA78CFE7559411_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NN=C(S2)C(F)(F)F | 7924A1E284716B0F_7E5E5545D1E2A74C_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC23CC(C2)CO3 | B39CA0DD87A016B1_D500F1FBBB9CBF98_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCCCC2=CC3=C(C=C2)OCCO3 | A3533324D4D0A83B_28BCABAC13243E75_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C=CN=C2)Cl | 863B8026FBB0E620_ED93C13393064EE7_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OC[C@H]2C[C@@H](C)NCC2 | 8D77798DBF98196D_785D00D2255EE794_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC#CC2=CC=CC=C2 | 15C7AF0FDC505D0A_14A8CD2CA2157B9A_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CN=C(O2)C3CC3 | F4DC7FBAB8578960_C1D503716822D3E4_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2COC2 | 6413D6C0345DC3FB_375C8B2C628C3E36_6031_UN | 18 |
COC(=O)N1CCCC(C1)C(=O)OCCOCC2=CC=C(OC)C=C2 | 7D8437A1BB7A9EE1_D3BAA3D884A11997_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C=CC=N2)Br | 6B20497136C0FD8E_0BF7DF74A8C524D9_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCC(N)C2=CC(=C(C=C2)Cl)F | 05F373AFA583E1B4_B9265FDA5B92F0E3_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC(C)C(C)(C)C | 70E235D6A95E91D1_30B9A8610863E8AA_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC3=C2C=CC=CC2=CC=C3OC(F)F | EA95CBBAC5699AFE_9F5E284479D2C521_6031_UN | 28 |
COC(=O)N1CCCC(C1)C(=O)OCC3CN(C2CCCCC2)C(=O)C3 | 2C67451DEB5C2DBA_2B173EEF2FCFB9F6_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OC[C@@H]2CN2C(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5 | 9491E00C14967001_14128B1C26BD5187_6031_UN | 36 |
COC(=O)N1CCCC(C1)C(=O)OCCC(CCC)N | 3EDD5A611340D2F4_9F468FFFEAA0A22D_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2(C(O)=O)CCOCC2 | 0C1DC73E72B65792_40370D15836673D2_6031_DP | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=CC(=CC(=C2)OC)Cl | 54F9A43F29600F75_78DE7FC81FBD207F_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCC[N]2C=NC3=C(N)N=CN=C23 | C6D7C48B5FADCCC0_985159C7E1D41BC1_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=CC=C2)C3=CN=CC=C3 | 09F84EF835EE9C53_3C8D7FADDCF9CDD4_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC2[C](=[C]=[C](C)C)C2(C)C | 89AAA468209382E9_CC341407203E2DE5_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC3CCC2(CCOC2)O3 | 9C6D8E5190FFA780_50E47B4093440045_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC#CC2=CC=CC(=C2)C(OC)=O | 76E42307DCC3426F_09378503FB0A6019_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCCN2C=C(C(N)=NO)C(NC2=O)=O | 2666E6F4579A9215_C494A538CB5E81D4_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OC[C@]23CCC[C@H]2CNC3 | DCBF33591089302E_A61B144CEBDC466C_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC3CCC2(CCCCC2)O3 | B857655A6798FBCD_47A38C7E0D11EDD8_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OC[C@@H](N)CC2=C[NH]C=N2 | B4A11AC5468A43A6_8956B6BD6B78C11C_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2(CC=C)CCCC2 | 99F5CB354232EDE7_FEE1D29E201B7813_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCOCCOCCC#N | A7FBE2795F05B23A_0A0BC1189CB83E15_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=N[N](C(=C2Br)C)C | BB57AD6235181632_56DF2AF0196BACB7_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC3=C[N]2CCCCC2=N3 | D33C7758BCFA9E77_1B1791068A5BE66C_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCC(CCC)C | 205B84214909E4FC_0FF6B2076EEBBA25_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2(CCN(C)C2=O)C | B53EAAF7A798C34E_618E60A47315D6FA_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC[N+](CC)(CC)CC | 29E2658EEC8DE192_7959083D3BFC63E7_6031_UN | 22 |
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