smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(CC)CCCN4C | E102FF6E10F442A0_C1E20C56573F19AF_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC=CC(=C4)N(C)C | 49F258922E34429F_1BF410EE629516D2_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(CC)NCC4=C(C=C(C=C4)Cl)Cl | 5C35BC294651A429_408B225EF1D93A27_6031_UN | 33 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(CC4=CC=C(C=C4)F)C#N | BA8D08CD1357D265_C0E1BE5A73A54F0C_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCN4CCN(CCCCN)CC4 | 1D02C441BB19F565_2C13946E93AEA31A_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5(N)CCCN(CC4=CC=CC=C4)C5 | FCE5A3D887A8C0DF_F8866E8C04373F8C_6031_UN | 34 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCN | 7627179EE3D3390A_632A83F93A3153F4_6031_DP | 23 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CN=C(C=C4)Cl | 922766C6393E62E5_774B92BD97908140_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5CCCN(CC4=C(C=CC(=C4)F)F)C5 | 4942526DE0C9E63B_DCA41259021BC192_6031_UN | 35 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(C=C(CN)C=C4)F | 7A6BE12604CF212D_668CC5E169C1E38F_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=N[N](C=C4)C5=C(C=CC=C5F)F | A098CC0C99375F31_0DE76D49936ACC81_6031_UN | 33 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCCCCCCCCCCCCCC | D71FCC343C0767D6_3D69257D90780D9A_6031_UN | 35 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC[N]4N=C(C(C)(C)C)C=C4N | 270B8D95AB8B9671_3D692E2DD54F98FE_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C)(C)C4=CC=CC=C4 | 6957DC2076EB91EE_64F499CA92818169_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(NC)CCSCC4 | 986D7CE3F8E17F68_33442392838F6151_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C[N](C)N=C4 | 7924F72DE3B204B1_6A2EB477D9F62D70_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC[N]4N=C(C=C4N)C5=CC(=CC=C5)Cl | 19C7DD99E37F9E5B_50801FB139970508_6031_UN | 34 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC[N]5N=C(C4=C(C)OC=C4)C=C5N | B35D53A9F7A280F8_AFCEEC8116550013_6031_UN | 33 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5=C4C=C[NH]C4=CC=C5 | 3D929B64FADBD22D_B4BB1ED6E7B4E009_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CCN(CC(F)(F)F)CC4 | DDD3F8EE59177F4D_FBD5BE54E1FC7880_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCNC4=CC=C(C=C4)C#N | 8CB8E42C5B100902_4B8378A381763A7F_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@H](C(C)C)N | CD9F5EC8873C55F2_D3BD1B0DC0177F29_6031_UN | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCN(CC(F)(F)F)C(=O)C4CCCNC4 | D1B2F5078022A026_5758E234B9FDD8E0_6031_UN | 35 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4NCCC5=C4C=CC=C5 | CA2215B4E292BCDD_6ADD7CEB7F9EEC29_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCC4=C(C(=CC=C4)F)F | 5CD5790C190510A7_C02072520E692C8B_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCC(=C)Cl | F911E099F3372BA0_58AF2FE5F08BA66F_6031_UN | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5=NC4=C(C=CC=C4)[N]5CC=C | B2BDB9EE1535C6D9_3DA6F55E7B6E5C06_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(CC)CCOCC4 | 5BDFB3C0CFE3CE66_D8CD837409534FD9_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC(=C(C=C4)Cl)C | 63BA614BBF256A09_A7A22CFD39257CCE_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(N)C4=CC=C(C=C4)C(F)(F)F | 7D96267F243F30E4_B405DF23BE28298F_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC5=C(C=C4)N=CC=C5 | FA4A100A29221485_F7B61C117A0FC1BB_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC=C(C=C4)OCC5=CC=CS5 | 54501124B06E5500_93E5CCFDBC296A14_6031_UN | 33 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[CH]=[C]4C[CH2]C4 | BF1819E170D124DC_10BBA30269BBD48B_6031_UN | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCOC4=CC=C(C=C4)F | 83F1847DABEB26F7_AB11D4F4004B0371_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC(=NO4)C(OC)=O | C1B362917E257E1E_2F658810A19404F6_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCOC4=CC(=NC=C4)Cl | 306061BCEF9F6C37_452DA500CB6D4725_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CN=CS4 | 5F79480358C59BC8_7C3A5C048313A774_6031_UN | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(N)CCOCC4 | 9C403D423A46BC67_8D3B612ABAC43E6E_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CN=C(O4)C5=CC=CS5 | 22CB4D45A2EE793F_F7B14678E91FC6FA_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCNCC(O)=O | F2070B3D08007BEF_3140AC8132F5CCDF_6031_DP | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCN4CCNCC4 | 98A6E900F424F964_884F97CB3391EA45_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(C(OC)=O)CCNCC4 | E3D21BD792ACA70F_00D35A8E90BC3B3D_6031_DP | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(CN)CC4=CC=C(C=C4)C(F)(F)F | C4ACD375CDED54AD_7A6333800682AD5C_6031_UN | 34 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(N)C(=O)OCC4=CC=CC=C4 | 275A9ACBF1871F92_9199F44CA253C9D3_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@H]5SC[C@@H](N4C(N=C(N)C(=C4)F)=O)O5 | 0FFF86ECE3E8E611_C9852E204D55B5B1_6031_UN | 34 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4=NC=C(CC)C=C4 | C8E63493DD9BB35E_43A1A03433FF197F_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC=C(C=C4)OCC=C | 848DE5E5A90A7844_D1302F39EFD83A0C_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4[C@@H]5CNC[C@H]45 | B2F89427F5258530_C2B8FE97634E6D87_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC[N]4N=C(C)C(=C4N)I | 0DEBDD6141BD3692_12600A9539EDECA3_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC[N]4N=C(C=C4N)C5=CC=C(C=C5)Br | 04F536B04E02A66C_16828AA5659A3C5F_6031_UN | 34 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=N[NH]C(=N4)C | 5497E82CDA80F501_7CA9361678DCFCF4_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CC(F)C4 | B32B2B707C383B31_F44B8A89CC9580C0_6031_UN | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCNN | DBE1D3FF67B16855_59DA83F8B9805085_6031_DP | 23 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C4=C(C=C(C)C=C4C)C)N | D2EA9DE1B693C15E_22EACC1FF3185393_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NC(=NC=C4)C5CC[S](=O)(=O)C5 | 9C1712F6003334BC_8184D5BA6E87D5E4_6031_UN | 33 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C)C(C)(F)F | 3A279E3EF2BAF38C_D824B517EE413160_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCN | 7627179EE3D3390A_FCEBC6CF3D8C8078_6031_DP | 23 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC[N]4C=NC5=C4N=C(N)N=C5N | 4D315904D0C6E777_D14CBB81EDF3FAA8_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4CCCNCC4 | 2507EC6010E5598C_4215E9B42FDA6DF5_6031_DP | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCCC4CCCO4 | 51BC05E430CEBC58_B2F0DB691B774CE2_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4=C(OC)C=CC(=C4)Cl | 2BD26150589A0603_4050F9DC612C20CC_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4=CN=C(OC)C=C4 | F70DB6495B436339_3E96579F794AC1B4_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4CCC(C)CC4 | 7109EFEF23DD21BC_84E97B57779BCC75_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(CC)C(C)(F)F | 393A8202A56704F6_43B4475FDF1E942D_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4NCC4(C)C | D7D3AE116B8ADE8F_68743C38488AAC99_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4=CC(=N[N]4C)Br | 745637B422506FF4_9E33AB064CAAB41C_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCOCCC | 61E7673A6501AC93_811CAEFB60CE9DA0_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@H]4C[C@H]4CN | ED5E5A0BC93EF2F8_AB1FE535A3AC0F11_6031_UN | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CCC(F)C4 | 25CBEEC65C9F7484_37BD33C3C5F4F4DF_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5=NC4=C(CC(C)(CC4)C)S5 | 40B651F4334F167A_4C57ECCBC2C976C7_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(OC(=C4C)C)C | EF1183EBCBB97982_96EF5D0BF0AFE800_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4OC4C5=CC=CC=C5 | 0D19416B6668F763_49230F67FA3FB59F_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NC=C([NH]4)C(F)(F)F | 03A9F624A1BAB97B_7E39BBDA150B1713_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC=C(C=C4)C5CCNCC5 | E62DE66112933E36_39599B10BB1D1687_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCOCCON | 633A71D42A54FC58_F017F90C3D9135D4_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@H]5N[C@H]4CCO[C@H]4C5 | 01523209182DC1BB_CB157546A2D1F0B7_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC(=C(C(OC)=O)C=C4)C | 8921F8C87C2F9B3F_99E7D345319E9F76_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4=CC5=C(C=C4)C=CC=N5 | 8BA9E91417F914B2_5AB3F5EB9E1690C8_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CC6(C4)CC5(CCC5)C6 | 5F7AA7E94053BDE0_EBC4C120F2E6118D_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@@H]4CCC[C@H]4C | 1084DCB42EEFEB2F_EF65B93216EF0579_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C)(C)C4=N[NH]C=C4 | 9135254DBA78AF3E_4A962B792A53EBC9_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4=CC=C(OCC)C=C4 | FD92451DD2D1FDE1_C77A264EE8746582_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4=C(C(=CC=C4)Br)F | 42B2B56FF2F3C1C8_6EB140D9C7B649A4_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4=C[N](C)C=N4 | 2E238A9446C0AF78_C956745D40B7244D_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(C=CC=N4)F | B3784937771578BE_863A48222DB62385_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(=C)F | BF302C5C130D08CC_A6A91D7F22D77F8E_6031_UN | 23 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4=CC=C(Br)S4 | D8279B2159B84393_6B5BC716F9D38C70_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NOC5=C4COCC5 | 85688B518CC4FF01_942740DC199A0495_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5C4=C[NH]N=C4CN5 | 096CE5B8C3E80ACD_07930CC24DF4684E_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@H]5C[C@@H]4NC[C@@H]4C5 | 52DB4303208D88B4_D4804374A04DEA89_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC45CNC(=O)N4CCOC5 | 2538C7E7B91A760C_A23206C2566EFB59_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(C(OC)=O)[NH]N=N4 | 8707114A9D626988_FD4330264C6F8DA7_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CCN(C)CC4 | 9DEAF75317311B46_1BFC44C9AC20694C_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(NCC4=CC=CC=C4)C5CCC5 | 5804ACFCB6B64B34_94BD3057F314F275_6031_UN | 33 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCNC4(CCC4)C#N | 907144ACD76C1375_E32BB1794C71A8A5_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C)(C)C4CCCO4 | AA22FCEAC940610E_7FFA95694DF499E4_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(OCC)(C)C | 142B1CD4BE2FC88D_4F967089493814A7_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CC4CC5=CC=CC=C5 | 3C9E40203E362640_C7E5E637A6894942_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(CN)OC=N4 | 87EFF458056913EF_7F6BED69E6F2F73B_6031_DP | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC=CC=CC | CE165765FD028879_CC145EC116B2F8FD_6031_UN | 25 |
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