smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC(C)C1=C(SN=N1)C(=O)OCC3=NC2=C(CCCC2)[NH]3 | 2165367C2AD2DB84_9D33DD36ACA906AF_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H](C(C)C)N3CC2=C(C=CC=N2)C3=O | DF4363800ACD26F9_FBC37D154040C398_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCCC2CCCC3CC23 | 1CFB839D722566BE_6DD54CFA511DE44C_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2(COCCN2CC3=CC=CC=C3)C#N | C39F87924D6669BC_DF6A0707B6880F93_6031_UN | 27 |
CC(C)C1=C(SN=N1)C(=O)OCC3=NN=C(C2CC2)[N]3C4=CC=CC=C4 | 271961115CB09DAF_1439127C981A2373_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCCC2CCNC3=C2C=CC=C3 | A3C73F165B83A9BE_CDB37107B324B97D_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C[N](N=N2)C3CCOC3 | 131A760BC4D35A97_538991CE23390704_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC3(C(N)C2=CC=CS2)CCC3 | 43257ECD8054CAD4_66AE1A86B7DE3016_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC(C(C)C)ON | 33ADE658E943BB42_3C57391019C25316_6031_DP | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC(CN)CC2=CC(=C(C=C2)F)Br | 6CEECDF18BB743C7_C1F18A0C97D74B70_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CC(C)(CC2)C)N | 63F9F93CFF659B5E_5FEEBD6B1F0C6E18_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCC3C2CC4CC(C2)CC3C4 | C6EB7F0C186A4853_860F7396F33B296B_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCCNC2(C(OC)=O)CCC2 | EBEB68F38AFB3062_0D86A37864CDBCF0_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NN=C(S)[N]2C3=CC=C(C=C3)F | B648A561D16C78A7_DBE4536C48D8B922_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H]2CNC[C@H]2C3=CN=C[N]3C | D24A3F29F2D24ED7_CA55A553ADDB2ED1_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CNC2)N | 06FD7F9CB13919D6_8D4EDF60296D52A9_6031_DP | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC2(N)CCSCC2 | 2F69B8A6D4B59B2A_DA2CAFE6BF15C088_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC(CC)(F)F | 2C162E16BB6DA99E_698328B7AC70F2E6_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC2(C(C)CNC2)C | 69471A0756C9877A_2505682397C815ED_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC3C2=C(C=CC=C2)C4=C3C=CC=C4 | 43A95008C1B3CC7A_A0E6BCA2FABD47EE_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC3=NC2=C(CCCC2)S3 | 328067A96E46A71A_E7743EDEE820A194_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCC(C)(C)C(F)(F)F | 0893BC64A7D7C1C7_2A16B3C27F5B3A5F_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2CC(OC)CN2C3=NC=NC(=C3)F | CC14675AADAF7E4E_5B265EFD18D53863_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=NC(=N2)CCOC | 5C609454DD479974_DA705A536D5909C7_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCSC2(C)C | EB1925819237A612_B31F1E0E866CD07C_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC3=C(C=C2)C(=O)CCN3 | 78D99B15455F9110_61555558D4094573_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC(N)CC2=CC(=CC=C2)F | 2EA743629DA7E07E_0216794E7DE23FAB_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCCN2C3=NN=C(C)C=C3 | 06E58A907B56209A_7DC60808222DA979_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=CC=NC=C2 | 5F065EE27082BA73_9E87BD9887B951EB_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCCC2=C(C)N=CS2 | E8687654B6A45739_962CE5CF0344864B_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)(C)C(F)(F)F | EB7E5C424F361C7B_C72E3FC4333C9D0B_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCC[N]2C=CN=C2 | 6074E6544C940E43_D021C7F8A5E8527B_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2(OC)CC2 | BDEEA424265C8249_78460F14D3CBA993_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCCN(CC)CC | 0C6845A4BC9C949B_415E600579DA6324_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2(OC)CNCC2 | 2E042CDCC1448264_C4AE1A6803520B38_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CN)C3(C2)CCC3 | AF1C5EB6D4A9D0F3_0AB5DE50D627B7EE_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCNCC(C)C | 8C84CE25D0BFA069_D05F8E09F0A5CEC2_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCN(C(OC)=O)C2 | 50D104B7AB817F5B_236E1A0DF2A6D90C_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=NN=C3CCCC[N]23 | 34824B5B429F28C7_914ADC2072DDC3F2_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=NC(=N2)N | 1D151079DC638343_F581D19EA3EA0C32_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=CN=C(C=C2)Cl | C6AAD365F80A322D_0EEC1169421DAC7E_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CNCC2)C3CCOCC3 | DC47EAAE6BC099DB_0BE564BFF00F0707_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC3=C[N](CC2OCCNC2)N=N3 | 84CA4F0C8D137E8E_170FF480BAC6CF07_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC(CN)C2=CC(=CC=C2)F | 4470A8FD61AB4091_DA59B2DA74E32161_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCCC=C2 | 4B044ED1652AFA54_9AD2D0C3E41DC5FD_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H]2C[C@H]2CCC | F143E928128BAFFD_EF3EC9A3734BDAE3_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C)N=C(C=C2)Cl | DA98049E65822FAA_A3AF92F8C8012D77_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=N[NH]C3=C2C=CC=C3 | E6BF0B6789BBE3AB_C0E5A4753F96C440_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC(NC)(C2=CC=CC=C2)C(F)(F)F | EE5A83D12AA0734A_7C33387A360FE478_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC(N)CC2CCOC2 | 88BF912F94512B73_B1A57C06D437608A_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)(C)C2=CN=C(C=C2)Cl | BC87C93F23B1F392_F2EFB9B2C8026100_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H](N)C(=O)OCC2=CC=CC=C2 | 9FF74389A938EF10_E7032137A467FE30_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC[N]2N=C(C)C(=C2N)Br | 4A956152C9A9FAD6_81A3B87BBD30B6CC_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2(F)CNCC23COC3 | 71E1B399288CE9B3_C744716FF2F865D2_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H]2CCCC[C@H]2N(C)C | BE2E9A64E28DE85B_66BA99C327CFEEE6_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H]3N[C@H]2CCC[C@H]2C3 | BB9C4142DC0624D3_A6F8EA039FC423F7_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(CC)S2 | B8C56A95A07DD597_03D12780AF9968E6_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCCC(CC)CC | A7F87E382D2B203B_0A0C6BBE73985CB0_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC3C2CCC(C2)N3CC4=CC=CC=C4 | 6AD43FD8DEA8A72E_5B0CDC61E3D5D8F2_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H]3[C@@H]2CNC[C@@H]2C3 | A4848098DED55694_0C6825722BBBE5E8_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC(C2=CC=C([S](C)(=O)=O)C=C2)N | A1B0A2FD9506516D_36D72E686DC9472E_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CC=C)CC=CC2 | 80D1CF4AF36964A7_671C8891DED41F06_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2CC3(CCN2)CC3 | CA85C0FBA4832D30_64552B3BEED541CF_6031_DP | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCN2CC(CC)C2 | 11844875173562C9_60488B3AA328D81A_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OC[C@]2(COC[C@@H](C)N2CC3=CC=CC=C3)CN | D07F9B99DEB2D091_E78D845506FD179B_6031_UN | 28 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C[NH]N=C2C(OCC)=O | 90E3D4631CF00B75_8663A7C21AB28242_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CC2)C3=CN=C(C=C3)Cl | 8E98FE49C71508A4_E48E7853C35D641B_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NOC(=C2I)C | 26F84492BECEE978_8FCACD7E371E892D_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=CC(=N2)N | B71989CA3DAC56D1_6AFC91AE2C28075C_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCN(C)C2=CC=NC=C2 | BD25F320ED3A207C_0BB35A77C35A7EEB_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCC=CO2 | 41C6DF7E13FDAE78_031FC9B4A134515A_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=CC2(F)F | 0BE1FC18A4CFB569_F76B871DB151ABD8_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2(F)CNCC23CCC3 | 86A7CF65A02CFCDE_2EA4EDC6909C9928_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H]3[C@H]2CNC[C@H]2C3 | 29F7A84B4266F0A2_5264DC679124902A_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCN2CCN(CC2)C3CCC3 | B2ADA6222CD05275_1AD7E727071E0F61_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC[N]2N=CC(=C2N)Br | 692321D2579814DE_FE848C56AEFA29B5_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2(N)C3CCC(C2)CC3 | 52EB06D55F9C1A60_A305DEBC3531272D_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OC[CH]2CC[C](=[CH2])CC2 | BE233FB4CB352069_CBA30965C2C28C4F_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC[N]2C=C(C#N)C=N2 | CC1BF8C859F41AE6_E6E9D4E1BA355FC9_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2CNCC23COC3 | 672F8BB5D9CD0452_51BF7F8294C92D7F_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2OC3=C(NC2)C=C(C=C3)Br | 935B9AD2DADE89B2_D90B20EBFAA133F1_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2(COC)CC=CC2 | 0C834C95CCF402E0_EB147210D3297644_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC23CC(C(OC)=O)(C2)OC3 | A291E67D7AE61934_F7D59A0E6E3A7F97_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC(C(C)C)CN | 8F2467F770CAD5EC_14CBC31071D81E50_6031_DP | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC(F)CBr | 7D35BC96EF2C08D2_14DC793A2D077DD3_6031_UN | 16 |
CC(C)C1=C(SN=N1)C(=O)OCC2COCCCO2 | 42843C909E085F48_70CA2F64A3B46E3A_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2(C(C)(F)F)CC2 | C60E5A77D5B0AFCF_A3584609A3A60AEE_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC[S](C)(=N)=O | E25715CD0BC4F3FB_624C42B30A9323CF_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=CC(=C2)OCCOCCOCCOC | 202C06959F1D8882_880890821A84226B_6031_UN | 29 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(S2)C(F)(F)F | 0F7F4F691223C70F_EFCC5F4886CAEED9_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(SC(=N2)N)C3=CC=CC=C3 | 037580F516B6BCD3_F0FE4753ADFE84C4_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC3=CC2=C(CN(C)C2)C=C3 | BF2B909A30CF55A9_9535B0818C14E791_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCCCCO2 | 3103D61C2ED3474B_63F98FD03450BAFE_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC23CCC(CC2)CN3 | 2272C3E2E3253CB4_693BC7D6F7606015_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(OC=N2)C(F)(F)F | DA5ED0B7168082CA_19D8C2783BBCE66A_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C)SC=N2 | 25BFF5986D43FAF1_92D87C57308FB376_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2ON=C(C(C)(C)C)C2 | E2A067CA07D98BF8_D3F311EB76DBEA95_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OC[C@]2(COC[C@@H](C)N2)CN | 2097FDFA63833C32_35A1E3958FEB9496_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OC2=CC(NN=C2)=O | BE9CCB2E3CCCD51E_5188C2CC479B1393_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H]2OCCNC2 | AEAF9AD7C8A09E2C_D2D21E84499B4E02_6031_UN | 18 |
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