smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
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CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NC=CN=C4 | 9FD71AB8B5A4218F_F21088733F0E73C5_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC(N)C4=CC=CS4 | C5F6B6587DC38AEC_7021626E0C694A7C_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCN4CCCNCC4 | 5D2C2F37CFE1E641_0E008198C4ADEA81_6031_DP | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NC(=NC(=N4)N)N | 0CA9BBFDF0EAFF80_FA2A652111A8927D_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4=CC(=CC=C4)Cl | F09963C9993F410F_8A7D560152C2B82F_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C(C)C)NCC4=CC=CC=C4 | 61B1AF2D50DEAEA5_8841088CA912A273_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NOC(=C4)C5=CC=CC=C5 | 9873A746259CB0C6_AA4D28DAC4FFFD41_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC[N]4C5=C(N=C4CNC)C=CC=C5 | F58008656F844A42_71132D972C0E5CDC_6031_UN | 33 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NC=C[N]4C | F00D2952E33F77AF_148B2EE3CF0B1BD0_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC[N]4C=C(C)C(=N4)N | 675670DEDEBEBC9F_9A49D9F539430987_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCNC(OCC)=O | E2A60F5475538257_67D8308B1B8B7B03_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4COC(C)(C)O4 | 6CBA63648122DF72_1A918E09F93A0EF1_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NN=C([N]4C)C5=CC=CC=C5 | 8F3C54483B6DDAC2_C1AF16F93B004799_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(CCC)N4CCNCC4 | E83FFDBBD290FFAF_ADABA82E09DC2B45_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4=CC=C(C=C4)C(F)(F)F | 6A94AA9ABE2113E4_4B2D76636C975EC3_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCN=C(N)N | 7E4133F3283A080A_6BDADC9A12C59551_6031_UN | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5CCC4=NN=C(C(F)F)[N]4C5 | E20F05E6843D61E5_4654B8B4A3319189_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC=N[N]4C | 48CBC80BD496DFAB_18723AF3757BC121_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(C)CCCNC4 | 99DB8E76AA726921_1B9D6F49DB76DC85_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(CN)C=CC=C4 | F97B55DA140C9628_275673B6FD39203A_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC[N]4C(=NC5=C4C=C(C=C5)Cl)CSC6=NN=C(O6)C7=CC8=C(C=C7)OCO8 | 68C7947C611B0B70_C570714E44DFCC13_6031_UN | 47 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C)N | ED95EF8B9EBFB6D7_A1FB616FCE18DF2C_6031_DP | 23 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCC4=CC=C(CC(C)C)C=C4 | AD301BDF17B1A84E_277E191CDD0B53FD_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5=NC4=C(C=CC(=C4)[N](=O)=O)[NH]5 | FCB7F7ECE64021D7_BE821B09493AB151_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCN4CCCC5=C4C=CC=C5 | 41945E2B31EE5405_43E79504F8D71A28_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC(C)S | 5683CC8FBBA556A6_DD30B920229E471F_6031_UN | 24 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC[N]4N=C(C)C5=C4N=CC(=C5)Br | 15EB8165A0509B26_D2B9755BEC61A39B_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCOC4=CC=C(C=C4)Br | 39691D124C76C84E_76B7E1E79CD30857_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCNC4CCCC5=C4C=CC=C5 | E9B47CC04AEED30D_C8612D164A16E83C_6031_UN | 33 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCOC4=C(C=CC=C4)C(F)(F)F | 41E6EBF5414C748A_EC742B31168ADD7D_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5=CC4=C(C=CC=C4Cl)[NH]5 | 6CE10849F78D8A80_760494C0754F3748_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C[NH]C(=N4)C5=CC=C(C=C5)Cl | 33EDC2ED59F67754_5AEC4CC30B4C93EF_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CCCN4C(C(O)=O)=O | 8E4B6B969E0570F0_E54909F5585638CB_6031_DP | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCC5=C([N]4C(=C(C(OCC)=O)C=N4)N=C5)C(=O)OCC | 6812D92312B3CE5E_5E765FB45795303C_6031_UN | 41 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC=C(C=C4)C5CCCCC5 | AF1A60F3A73AF7C7_C3956936AFC35ED2_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5=CC4=C(C=CC(=C4)C)N=C5 | B9429123EC684271_CBDE5AF8D9143EA5_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC(CC(C)C)CN | EFDA8CE7BD651648_073C0E5BA5740309_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NOC(=N4)C5=CC(=CC=C5)Cl | FC647DF47A841F9C_B8A06B7A1EB86EE2_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC[N]4N=C(C=C4C5=CC=CC=C5)C6=CC=CC=C6 | 1CFA3D394942C299_DFFC5910FB6FBABB_6031_UN | 38 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CN=C(C=C4)OC5=CC=C(C=C5)Cl | 05A764D1BCEF904F_3966BF8DDEC3D5F3_6031_UN | 34 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5CN(CCC4=CC=CC=C4)C(=O)C5 | A9F9998E4986F714_CE15F8761D1450BA_6031_UN | 34 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC(COC)(C)N | AFCE1F8D3F4B5FCE_D31E59BE24B6A7B9_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(CBr)COC4 | 4759E36085AF73C9_A02255DE1E246762_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCN4C(=O)OC5=C4C=CC=C5 | C28E69A829FA2690_D115F9B095C00406_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCNC4=NC5=C([N]4CC)C=CC=C5 | FEF1288FE2F609C7_94E6FC51D2AC0E0E_6031_UN | 33 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CSCC(N4)C5=CC=CC=C5 | 962391CE74670A5F_83EBA8270AFE44B5_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCNC(=O)OC4=CC=CC=C4 | 1865115685BD6AB7_7B81ABBDC06EED67_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCN(C)[S](=O)(=O)N4CCNCC4 | 72E477472A05D5B2_181CEDE3D1368944_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NC5=C([N]4C)C=CC(=C5)C(F)(F)F | 8FEE201EE824439E_FFAE257EA47FD8CD_6031_UN | 34 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCOC4=CC(=CC=C4)Br | 0F04E433804B8EBA_008EA368F51BC169_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC(CC)N | 0C6FA71A5A801E63_F0AA9D8F7625E943_6031_UN | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4OC5=C(NC4)C=CC=C5 | D8D87F21BA9F6217_D1C55FF7FC69549A_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C[N](CC(O)=O)N=N4 | DBFE9088429B8DF8_54DA1A7284ED0064_6031_DP | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4C(N)C5CCC4C5 | 847A204FB164D510_0DA2860C9E409132_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@H]4N[C@@H]5CC[C@H]4C5 | 2CBDE29AC1FE1FC4_D28F12B71520B3C3_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CCN(CC4N)CC5=CC=CC=C5 | 7DEB3656800D1AB4_53BADE8F5A481621_6031_UN | 34 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NC(=C(S4)C)C | 5518B7F2F2BC56EB_B31ADD8F3B87D180_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCNC4=C(C=C(C=N4)C(F)(F)F)Cl | 59E9E088D23B9C71_467A8F1336BA0B99_6031_UN | 33 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC(NC(C)C)C4CCCCC4 | 4F5ACD62E0F094D0_D7ECEB99FD8195AA_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CN(CC)C(C4)=O | A3FAC3316C74F5FF_0055E173622782D4_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C(CC)C)N | B0510DA42254E9EE_6F8D73CF5B553EBD_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CCCN(C)C4C5=CC=C(C=C5)C(F)(F)F | F61A3E7D4BD415A2_EBBD3B17CF30C892_6031_UN | 37 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCOC4=C(CN)C=CC=C4 | 47B1EFD595793674_E3F5A15AA9C6F3A2_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C4=CC=C(OC)C=C4)C | 48A8B10C4A2BD6FF_905F18CD327F7884_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCNCC4=CC(=C(C=C4)Cl)Cl | C6F0A957C4AC8F72_9310753CB2FD9AB1_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(C(C)C)N=C5SC(=N[N]45)C | A015E2A4DDB5E917_93C23300777A2AEB_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4CNC4 | 91D36BE51A8270A4_CE046A9D186180D3_6031_UN | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(Cl)(Cl)Cl | 64B7745396F0B8A3_A9918BF1C230272B_6031_UN | 24 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CCCN4CCC | AE49854949D67B7C_5B4497E51CB529D6_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(CN)CC=C | 4C1B64566B894D29_7CCC611E57F9EB67_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(C)CCOC4 | E736B1E4CBFC1CD0_9233CCFF33548F14_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC(F)(F)F | 2EDE7962EF47EBB3_A9FADB3136E72F72_6031_UN | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(C)SC(=N4)C | D84207E64E91E7CD_EC3065DFAB3FAE2A_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NN=C([N]4CCC)C | 2F0C32252A3FA3D7_FDC26F5C4AC15FDB_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(SN=N4)Cl | 5E551EA8119BFBA6_BA5D29EC572B6A5D_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCN4CCN(C)CC4 | B7BB6EDA4052D10E_9522F32BD9E80103_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C)(C)[S](=O)(=O)C | B90CD7C72D71F33B_47A5E773541EEF7B_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CCCC(C)C4 | B2640AFCCFD1DB18_49F25F136CC59AA8_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(CC)CCNCC4 | 2A61A6B167CC5D94_80F4CCA491FB6CF1_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CSCCN4 | 957C5D2ADE802CE8_389CFE2846DEC05B_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NC(=CC(=C4)OC)C | 60A0B49D30308D2C_EFD2D77E1A7E5D09_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(C(=CC=C4)F)Cl | 9BB34486258EF3CB_AC080FA520754010_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCNCCCC | 1425411AAF9078FC_BFB52313271D4BE0_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(CC#C)CCC4 | 72737351B156BC97_42D2863DB63DB7D5_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC=CC4=CC(=CC=C4)C(F)(F)F | 79FABE9FB413E8B7_CF0CC209EE64953B_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(C=CC=C4)SCC5=CC=CC=C5 | 4CE9CC01EC55557B_52FE64745D44D548_6031_UN | 34 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC=C(C(CC)C)C=C4 | A5D6DE696C6ACFEA_86A6F330E00D9164_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC=C(C=C4)C5(CC5)C#N | E78D29618AF0B00A_F1AAED0F62F5CF3B_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C)N5CC4=C(C(=CC=C4)N)C5 | E9837076848ECD17_29B5BD63A60767FB_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C)CBr | D0B650B1E70EDE17_DF8CAD1E51F4769A_6031_UN | 24 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC(CNC)(C)C | F8BD2240329E16AE_F70B6E754E300C13_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@H]5O[C@@H](N4C=C(C)C(NC4=O)=O)C=C5 | B40739D2AE6C550C_2CAC75907AAFB0AF_6031_UN | 34 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC=C(C=C4)OCC#N | 118325B62AB3BB22_E169B4DAE702E0BB_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CC[S](=O)(=O)C4 | 0460804D83406C84_2E8BCD785FC37D84_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NC=N[N]4CC(C)C | 84A3937EE840F358_AC2EE09DD835838F_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(CCNCC4)NCC(F)(F)F | 3FA37C15CB4ABD95_6EA4A2C20BA593E6_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC=C(C=C4)CC#N | AEFF80EC0C4D38FA_44C77840EBE47DCE_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCSC(C)(C)C | 7E6AD87A1357743E_1B7432753380835A_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(SC)(C)C | D2D9529F0C8E3650_1F510D7469106827_6031_UN | 25 |
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