smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
COC(=O)N1CCCC(C1)C(=O)OCCNC(C)C(C)(C)C | 433DC28B3C2FF97E_4092671F378E2D63_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CSC(=N2)C(C)(C)C | E70367A02C5E3E25_4397A5722D0C67C1_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=C(C=C2)[S](=O)(=O)CC#C | FF296C1668A4456F_0653D19AED03F107_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC2(COC(C)(C)OC2)N | D0EAEAC3E2A251CE_439F94F8272E8CD5_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NC=C(C=C2)C#N | B1426E41F378E8FF_A2848CC2606329A4_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCOCC(C)C | 61CB852ECE9DD45D_17BED5687A9D5471_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC(CN)CC2CCOCC2 | 8F4D0AAFC2774824_2EAA73F87441A475_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCC2CCCCC23OCCO3 | 5C728F7A173DA604_461D84AFE33CBA3B_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC(CN)CC2=C(C=CC=C2)Br | 82E1DCC30F1C4770_5BB1B6C3DCF15775_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCCSCCCCCCCC | AC2936DC097C1EFA_3AEA58070F1550CE_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NC(=NO2)C(C)(C)C | C812BD7C52DCB02E_49F63C382BFFA162_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OC[C@H](C)N2CCOCC2 | 39AEE36499AB417A_9214A4899A95AABE_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=C(C(C)=C)C=C2 | EC441C68AFA5B17D_9D550E28DF917BC7_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCSC2=CC=C(C=C2)Br | 672FA8E288B115DD_0E22FDD00FC0518D_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCC(CC2)OCC#C | 4C04C7C5C1EA2EE3_D42ECB42CFF6A1B7_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C(=C(C(=C2F)F)C(F)(F)F)F)F | DE1C97A50CD7EF6F_C6E06F39C61B4114_6031_UN | 28 |
COC(=O)N1CCCC(C1)C(=O)OC[C@H]2NCCOC2 | 6ACFDDAC192B2FFC_DF30E0C6410BECD4_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2=N[N](C=C2)C3=C(C=C(C=C3)F)F | F546C3FD92C811AE_B31B913E2109324D_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC3=C(C=C(B2OC(C)(C)C(O2)(C)C)C=C3)N | C524501A252593F2_197A923F5E903DB5_6031_UN | 30 |
COC(=O)N1CCCC(C1)C(=O)OCCC2(C)CC2 | C07FD17E8AF556A8_BF98794AACFFB22F_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C(=C(C(=C2F)F)Br)F)F | 870F4D9D338F925F_A43E721BEEED3DD1_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=C(C=C2)C#C | F9091BFB005DE71F_CD301AA245E0CBA5_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC(F)(F)C2=NC=CS2 | DD6A9D2E0824729C_BF1DF9013D9AA201_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2(OC)CCCCC2 | B51043CF9102D79D_43C91804F21BF70C_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2CC2OCC | 2CE33DC98F844D1D_C215CE75C8198960_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=C(C(=C2)Cl)Br)Cl | 51B40A39B4A7ABB2_025E75B818643622_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C)C=C(C=C2)[N]3C=CN=C3 | 042C3C56F9E1673B_E29B53CF220E13EC_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OC2=C(C)OCC2=O | 6DBE565524223173_E5694477AE4D02EA_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC(N)CC2=CC=C(C=C2)F | 2D0B6D482628EDC4_72A482F31F5BA2C5_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=C(C=C2)I)C(F)(F)F | 3D06F1F936B5B2B2_8B50B1B27837F15C_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NN=C[N]2C3=CC=CC=C3 | 448396A2CE5DFCEF_0857C17EE14243E1_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NC=C[N]2C3=CC=CC=C3 | A2B0794247953F96_BE12E3138A20E64B_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCCN(C)CC2=CC=CC=C2 | 09A9530CC51EE388_9A71E46E3C174572_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=C(C(=C2)Br)Cl)Br | 35AFCD7D47849753_B6817A35AEFD3D9F_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC(CN)CC2CCCCC2 | E9F75DF0E3217D35_5BEFCC1F5285F96D_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCCN(CCC)CCC | FAFD7DE994719180_A0FD72EFD74CCD83_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC(CC2=CC(=CC=C2)Br)C#N | 8F5497C83B794578_63D78E99CADC69D5_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC(CN)CC2=CN=CC=C2 | A69F0F65EEBC23AA_40B1420CAC5E6E5B_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=C(C=C2)OCC3CC3 | 9A262F99B4022D42_8B6E255CA7B11522_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=CN=C(N)C=C2 | D895094399CA1339_19B2DC94A1A357BA_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=C(C#CC)C=C2 | EA71A712B57A2460_5F07E103F7AD8E77_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C=CC(=C2)B3OC(C)(C)C(O3)(C)C)N | 835534E2B6B07D28_89FC54D57F4DEF9D_6031_UN | 30 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCC(CC2)C#N | 85F8FCDA9260F690_5528DAC3D82B36E5_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCNCC2=CC(=CC=C2)Br | CDA7D134BC573486_F08634AE1B884BC0_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=C(C=C2)N3CCCCC3)F | 026CCA269A24F27F_2EB39074ED269C4A_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=C(SC)S2 | B74DD6E4ACD08CE3_2C6B2C4984F14DDC_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C=CC(=C2)F)[N]3C=NC=N3 | 1E314AFF8E041099_B6C52BEF6F1E4179_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=C(C=C2)C#CC(F)(F)F | CA4E44E0C98B4B0B_48AC8A9BD6E6BAAE_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC3=C[N](C2=CC(=C(C=C2)F)C)N=N3 | FC33653BE7BB8E32_71F30673C26AF54A_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C=C(C)C=C2)Cl | BE6D0FC3995DD9C8_37795CA7BE27172A_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC3CC2=C(C=CC=C2)C3 | 24A3F51BEA5036C6_B0E95A8725A08690_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NC=N[N]2CC(F)F | 0251ABC08544DA37_921490E73E7758BF_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC(C)C(N)C2=CC=C(C=C2)Br | 855FF59DC9AF95EE_821F475228AF5C9F_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC3CCC2=C(C=CC=C2)C3 | CDB9DBDD89EA0F0F_6DC8EF9DC260872A_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC(N)CC2CCCC2 | D71C4439E11951A3_35D6740D7B98058D_6031_DP | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC23CCCN2CCC3 | BF1FF94B53E77FBB_A1099C1667C9A780_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NN=C3CCCC[N]23 | 90722C1488F77FDE_DBA0E0476A95073B_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2(CCOCC2)C3=CC=CC=C3 | 2361E0D7F46035BB_5FC199DA40C322B0_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC3OCCN(C2=CC=CC(=C2)N)C3 | 04FC7B27B78A5C35_CA163631B3FEC7B2_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NOC(=C2)C(F)(F)F | 32FDC0E4917F3FB2_D1551C37DD2BAFBC_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C=C(C=C2)Cl)I | 644E4538A0FE88B8_67C79D5CB622D779_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CN=C(C(C)(C)C)S2 | 4FED4D05FE790B2B_7AB81CB1650EA60E_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2(N)CCNCC2 | 98CD69EE5A8BAA50_0507CDFC9E5295F3_6031_DP | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NC=C(C(C)(C)C)C=C2 | 003D9683C4626453_4EDF0ADC6F19CF6E_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C=CS2)Cl | 8657F2CD8BE5E78D_A4F1B574AD54BE31_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=C[N](N=N2)C3=CC=C(C=C3)F | E61384177368BFE4_1D61CA3CC5FECA59_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCCSC2=CC(=C(C=C2)N)C | 0A79CB779396AAE0_6FC84684E515C055_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=C(C=C2)N3CCOCC3 | 5BB188568BAA7774_D0C903F74B4E1A42_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(N=CC=C2)Br | AE0D1A8665600367_A2FC81AFB4D9B779_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC(COC)N | A9466FD5D75E6550_6D3EA57DD284A713_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCCCCCNC | 4B31F81B3BAA4FAB_56CCB2704E5BBCE6_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCCN2CCC[C@@H]2C(O)=O | 86253158566ADA40_87286DC423CCA1E6_6031_DP | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCC2(N)CCOC2 | 0F0800E2BCF38365_D8935AD55CC52EA9_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC[N]2C=CN=C2 | 373A482979A1AFC4_C375B6B755B9DD63_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2(CC2)C(F)F | CB7B3D3340CB9378_E88F30AC449500C9_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCCN2CCCCCC2 | 6011E3A65DFC4501_74BBFFB5B7E5E869_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC(C)(C)C(N)C2=CC=CC=C2 | 7FFC999352268D24_C2DC538A0E66E9BC_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC3=NC2=C(C=C(C=C2)Br)S3 | A3031F1B6C90AC9E_71FAD734622E5712_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCC(C)C2=C[NH]C3=C2C=CC=C3 | 237591C2A69F4EB4_646914F501FF500F_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC2CN(CCO2)C3=NC=CC=N3 | 5D0332BEA2AD647E_77AF990244546B1E_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCCOC2=CC(=CC(=C2)C)N | 782FCE6FAD89648C_48CA30725292A099_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NSC(=C2)C | E8F729F3EBA5B694_0A364924DD3EE2BD_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=CC(=C2)Br)C#N | 7864E953BA3348CD_2073592DE0B6751D_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCN(C)C2CC2 | 0863D09F8C901E6E_ECDE289DFB0F25A6_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC(CN)CC2=CC=NC=C2 | 0647E6947A82B44B_E8351E6B562D5F06_6031_DP | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCNC2CSCCC2 | 91065DF94EA667BC_DFA5BD39FF376F6E_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=CC=C2)N3CCCC3=O | 5DC3AE7776F05200_B185A126BDEC7F89_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C=C(C=C2)OC(F)(F)F)Cl | CC5A43ED25287343_12CD9FDE4A6F4D44_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C=C(C)C=C2C)F | DF7F10E51112ACF8_2F7EB5BDEDBBEF91_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C=CC=C2)N=[N]#N | 17DBA188262C6456_2C0F1F0834FA178C_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCC2CSC2 | 02A3CB3A8897B3FC_A7319CB3C7DC970B_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC[N]2N=C(C=C2N)C3=CN=CC=C3 | F76058EEEA9C2F83_8D02A0CB7115A0EB_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NC(=CC(=N2)C)Cl | B58C8A7925E895D5_831E3826E419CF8F_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC[S](C2=CC(=C(C=C2)N)C)(=O)=O | D7FDDA507FA1D8ED_03517E695C49490F_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCCSCCS | A791FB0651ECE2DB_1AFE4FF9C9871D8B_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C[NH]C(=N2)C | 584C93CFD4EA78AD_63CC12F892325B95_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C([N](C)N=C2)C(F)F | 2C96D0A8FAB40AE4_68042BA7A22443D5_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC3=CC2=C(N=C(C)S2)C=C3 | 7019F5CB73067AC2_9535A4C1CD2EA20C_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2(CN)CC(C2)C3=CC=CC=C3 | 04419009A4788387_51B84FCB67C54058_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NC=C(C=C2)C#C | 6F061E8450D0D3EC_14ABA65680229A0E_6031_UN | 22 |
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