smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
COC(=O)N1CCCC(C1)C(=O)OCC2(CNC)CC2 | 9A1DE17DC9AE4B3F_0E7F44B3CFC499ED_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OC[C@@H]2CCCCN2 | 2622419EE46BDCDE_50AE80972CD6C9EC_6031_DP | 20 |
COC(=O)N1CCCC(C1)C(=O)OCCCC(C)NCC2=C(C=CC=C2)F | 56B6231B11A4DC9B_449F699056E1CA23_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=C[N](CC)N=C2 | 08E29EE681A5F626_38842619CDD11ADF_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=C(C=C2)Br)Cl | 8C4C13B6E78F239B_2FC38E7BC1463F94_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2NCC[S](C2)(=O)=O | 8457B69BEDE101EF_51F4215A09C50256_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CN=C[N]2CC3=CC=CC=C3 | AC01DF346ED66811_BEB960185C495CD3_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OC[C@@H](C)N3C(=O)C2=C(C=CC=C2)C3=O | CCCBE60AF58998C1_2E8D2CC02AB40211_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=NC=C2)NC | 3CD76AE266A56BF7_E58F962E6EC5CDF7_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2CNCC(C)O2 | CB5B2CE847772F7D_2322BC6B696FFDEE_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC(C)N2CCCNCC2 | 9779DD9FDFDC5A14_7BCA7424909517FC_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC(CC2=CC=C(C)C=C2)N | BEE52D08777A01AD_EB150D3DF07AD8F7_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2(C)CCCCN2 | 901371CE79CC6A0E_9CA3F67FAF2D6185_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=C(OCC#CC)C=C2 | 9C54D7FB31831C2A_1F28FFB9A3A3DA13_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2NCCC2C | 2213E1998B09C39B_09E1E2CBC2A93D08_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C=CC=C2)C3CCNCC3 | 4C00147EB778DD80_D9F85454D2E3DD2A_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC(C)(C)F | D634C997AE92A7B3_0E1DF52AB3BCCB1B_6031_UN | 18 |
COC(=O)N1CCCC(C1)C(=O)OCCOCCNC2CCC2 | 9E2872D38429221D_3EC42303AE7FA308_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCNC2CCN(C(OCC)=O)CC2 | 8B853A78626FBA5D_19BBF33B7C45DA74_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCCCNCC2=NC=CC=C2 | C7494826D98080F9_48A577990BF61735_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCOCCNCCC2=CC=CC=C2 | 0B6E43B4327DD18F_E0DFABAEA5847E14_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C=C(C=C2F)C(F)(F)F)F | CDF9F1B2E4637043_1A008E19E4049A65_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCCNC2CCCCCCC2 | CB342428FE63F44E_8692FFCDCF1FA528_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C=C(C=C2)OC(F)(F)F)F | ACEB2C27DF67F9F2_1557AAEE7CE52E6C_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCCNCC2=CC=C(C=C2)Cl | 29992D3FC86227E9_2A0FDC91C12A2108_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC3COC2=C(C=C(N)C=C2)N3 | 6DB511005BBB5FC7_00F9F88EFE5EA0C6_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C=C(C=C2)Br)N3CCOCC3 | 658ACDB47F5D4BFC_E7DE4BE4329B44E0_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC3=NC2=C(N=C(C=C2)Cl)[NH]3 | C456A4C50516CCAB_84EBF543059C285F_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC3(CC2=CC=CC=C2)CCCN3 | C931614D995A2F04_CD5A7F2A2EBE7216_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC2(CCCC2)C3=CC=CC=C3 | 9BF4951DFA7DD500_0241A837E241FA3D_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCCNCC2=CC=C(OC)C=C2 | F2355CC814DC86B7_483398E1DBC8DAA6_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCCNCC2=CC(=C(OC)C=C2)OC | BD2B03A77E80A7B4_D1E7B94827BB58E8_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCCNCC2=CC(=C(C=C2)F)Br | DED57C1D670AB51B_631E00D8DA7B4256_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C(=C(C)C=N2)[N](=O)=O)C | 342DF677509E1312_B7A98BCF59C285C2_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=C(C=C2)I)Cl | E62C1D2953F41DEC_0196C77827D2710A_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCN(C2=NC=NC3=C2C=N[N]3C)C4CCCC4 | EA363F088D816AB2_4FEEDEE499D23417_6031_UN | 31 |
COC(=O)N1CCCC(C1)C(=O)OCC(C)(CN)CC2=CC=CC=C2 | FEF51D6F1977C868_6069A3CA5FA4207A_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OC2=C(OC(C)C2=O)C | 48DE71C87EB53C86_67C9AC918EF509CC_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=C(OC(CC)C#C)C=C2 | A10066D40718FF9C_B96C956201C8B3E4_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCC(C)(C)O2 | 80911C32BCA3620A_0C7EDA02EC74B0C1_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCCNCC2=CC=C(OC)C=C2 | E46F227DEE844C68_F30A7D22D17AD0F3_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC2(CC)CCCN2 | 85B3563855B6F6E4_649FF10BEB1A798D_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCN(CC2)C(=O)OCC4C3=C(C=CC=C3)C5=C4C=CC=C5 | 24621DE38182FE49_DAFCC1D2C1596D7E_6031_UN | 37 |
COC(=O)N1CCCC(C1)C(=O)OCC(CC)NCC2=C(C=CC=C2)Br | A84D75CADB38F08C_3A635BC3A1DF80F9_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C[N](C)C(=C2)C#N | B8C85563D2D89B16_B7D8FD36FC726B6D_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC(CC2=C(C)C=CC=C2)N | 20E3F75786D9FE1F_0052D7B63E8167E0_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCOCC(F)(F)C(F)(F)F | C2E732DADECEA256_7BDFBC29C46D9AE8_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCCCNC | 440AF2FDF1CEE40D_F3DDE85F8186BD29_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NC(=CO2)C(C)(C)C | B8E000432E04C010_C4C107712D105B65_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2(CN)C(C2)C3=CC=C(C=C3)F | 7A283A4E40125913_1833FEA804744020_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=C(C(=C2)F)Br)F | 4F141B543996A2A0_5F58E270E7A2A1E6_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCCN(C2)C(=O)OCC4C3=C(C=CC=C3)C5=C4C=CC=C5 | E148D3F38645186F_D6CC8E26DE0935DF_6031_UN | 37 |
COC(=O)N1CCCC(C1)C(=O)OCC(C)NC(=O)OCC3C2=C(C=CC=C2)C4=C3C=CC=C4 | E99FB19C6A81279B_CD51FBF9B9E295E5_6031_UN | 34 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C=CC=C2)NC(=O)OCC4C3=C(C=CC=C3)C5=C4C=CC=C5 | AABCD4010D568084_E89003D30D4ECFA2_6031_UN | 38 |
COC(=O)N1CCCC(C1)C(=O)OCC(CCC)C | 7BEF5C9D33C1D0B3_D232C06D650772EF_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC(COC(C)=O)N | 6D921F5DC5F39D80_4F1C9CA8DCE6EAC4_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2(CCC)CCCN2C | 7C5FBD27135E5CCF_016E6225C311ED39_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCCOCCOC | BBD753C5AD0BA8FF_0F1D221B004472EE_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2C(C2)C3=C[NH]C=N3 | EC587F7A1C49CE75_6775EB2B59FD063A_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCC(OC)(C)C | EF126E60F27405D0_0823C4E6B5C9F5C6_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCNC2C | 4469A50015ADCD29_6D7EEBD0CD5BF2AA_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC3=NC2=C(N=CN=C2)[NH]3 | 2D959E0EC2CD114B_0912E603588B75DC_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=C(C=C2)CCC#C | 1B39AEBB692A6C15_F32DE17B0C625241_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC(C)C2=CC=C(C=C2)Br | 7FE861E10BFF2270_2E995321FE2F7E50_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=C(C=C2)CC#C | DB2F37DDF35E9798_F71DB3B9321B805A_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC3=CC2=C(C=CS2)[NH]3 | F9E460191DDC40CB_7438CBF985AFA238_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=C(C=C2)OCC#CC3=CC=CC=C3 | 1F49A46F013848D0_B7F2031A0E5CAE67_6031_UN | 30 |
COC(=O)N1CCCC(C1)C(=O)OCC2(OC)CCCC2 | DE4D74B7FC58CD79_D695B6CB69DB88B7_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC(N)CC2=CN=CC=C2 | DBFB9344E2A36AC9_085503E73F1ED498_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC(N)CC2=NC=CC=C2 | B939F2AD88B7C01A_37B3312482FA89DC_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCC(CC2)C#C | D8DF951A8FBDB207_4404CCF8DF773144_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OC[C@H](C)OC2=CC=C(C=C2)Cl | CDDE2E26AD310B69_4B8C76D6283805E8_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2(OC)CCOCC2 | 21738B90B818A69D_1EC5EA48AFDC5D57_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2(CCC)CCCN2 | 2110847707BFDFC6_19A9683B1DD0FF3E_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NC(=CS2)C3CCCCC3 | 518FA3398F09536A_D650DFA7F1AED063_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCCNCC2=CC(=CC=C2)F | C434392A64E27002_CA41EC50869F2836_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=C(C(=C2)F)C(F)(F)F)F | 28704FAF42D5F796_7C1C9BB8626AA3F8_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=NS2)C | DA5C0B4D6AD8FDE1_FE429244800ED4DF_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC(C2=NC=C[N]2C)(F)F | 70BA1F77D294EA83_A746A0CD6590ABF6_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCOC2CCOCC2 | 5E33D4F47862A45B_6E90B71233E54CCA_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC(=O)NNC(=S)NC2=CC=CC=C2 | C04B0605D27E7692_B830483800E79979_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCCCSC2=CC=CC=C2 | 111F5E3EF7AF28FE_E64248099C602132_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC(C(C)C)(C)C | 8192A224A7BE73DA_699325CC359D7161_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=C(C=C2)N=[N]#N | 785E582ADBE0550A_E4BD7220EDDACF17_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCNCC2=CC=C(Br)S2 | 3E67BA1D98D34C51_4A0C0310091A51F9_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCN(CCC)C(=O)OCC3C2=C(C=CC=C2)C4=C3C=CC=C4 | 0C47D202AE52CE22_4234F324810727BF_6031_UN | 36 |
COC(=O)N1CCCC(C1)C(=O)OCCNC2CCC(CC)CC2 | 3CEB23DA16EDED53_B59078B93E29169D_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC3=CC2=C(N(C)C(=O)O2)C=C3 | 160CED693DE44723_76C6A2060E7E2C0C_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NN=C(O2)C3=CC=C(C=C3)Br | 2EC71BD90ACA5F7F_ACC5C295E990546F_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCCC(C)OCC2=CC=CC=C2 | B11836428F9382D1_CFDD1A40A758CDC1_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C=C(C=N2)Br)C(F)(F)F | 07D7564E94A2D8C2_4213959AECB8FBA9_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NC3=C(C=C2)C=C[NH]3 | 669A4023507B5415_7CA692718640678C_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCCNC2CCC2 | 8252F68210D10E7D_3D67AA9454FC6905_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NOC(=C2)C(C)(C)C | CFB1EA05BA3C101E_484322D891C87742_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=CC(=C(C=C2)N)OC | 48B2EAEF13811E0D_850666A9B85FCD8D_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=C(C(=C2)Cl)C(F)(F)F)Cl | 6C74C2326D612234_8191FDC5B2870DBD_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC2C3(C2)CCNCC3 | 72699ED24452C3B3_F340B40D33E88329_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NOC(=N2)C(C)(C)C | BDDC378643615E43_CCDE504F34DB325C_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC(CN)CC2=CC(=C(C(=C2)F)F)F | 3D8B1F82D11C1E26_6AC75FF0E14F2E84_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCCNC(C)C2CCCCC2 | 056AED788CC3A597_EC3E778A458F5CC9_6031_UN | 24 |
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