smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=COC4=C3C[S](C4)(=O)=O | A000115CC6535C99_43FB7EE3644E766B_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4C[C@H]3CC(OC)[C@H]3C4)=O | CE7964F830C06F11_85460BAA54951130_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CC)N=C([N]3C)C)=O | 424880352C42977C_061FB6D2FF94B1E6_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C35CC(OC34CCNCC4)(C)C5)=O | 77811C7FB8DCE77E_BF7E62D03D603E81_6038_DP | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=C4C(=C3OC)C=CC=C4)=O | 25849312D261AE7A_A1AB824A34C420DA_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C[N]3N=C(C(C)(C)C)N=N3)=O | EE1E8A72B4913493_EB945AEB93199240_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CO[C@@H]3CCNC3)=O | B0F9DA70AE248629_AFE2556F92F88062_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C(C)C)OC=C3C)=O | 850223B2FDD70CD9_0B77D7636685763C_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CC)OC=C3C)=O | 03496F1B3515B747_7A0D2A4048B751E4_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3=NC(=C[NH]3)C)=O | E1263BDEBA709258_8707A6F766F8AF45_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C[N](CCCF)N=N3 | C106B7E8DE67B950_6592A27C7B7B348D_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC4CC=CC(C3)C4 | 42C35F4765E3CB76_292636252DE769E3_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CON=C3C4CCCO4 | A14E935696E05287_25A9891E0EB44F13_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3)C4(OC)COC4)=O | F9CC636DEA9E7795_E6D384FC45FAB8C3_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C[N]3N=CC(=C3N=C4)C#N | 45CA222B084A99D5_79D094F963F95C80_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C3=CCNCC3)(C)C)=O | A2AB443A29F0AB49_9CA266DD4174813B_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3CC4(CN3)CCC4)=O | F2EA0BBF45F82D15_7E4FE817D0C8ED0B_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=NC3=C(COCC3)S4 | 7B1C1F8B96BFE315_A40C08C3878D8A16_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CC4(CN3)CCCCC4)=O | E9FACF965D88AC71_D9972D2488557703_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CN(CCN3CCOCC3)C(=O)OCC4C6=C(C5=C4C=CC=C5)C=CC=C6 | 593012773E63B745_6B81FFEBE6F76AA6_6038_UN | 43 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CSC3=NN(C)C(N(C3=O)C)=O)=O | 3029C5C8925CD7D1_7D88F0963D7B9450_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CCN3C(=NNC3=O)C4 | 203F7331FB6A7E50_48DE58796B72069B_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[NH]C4=C3COC4(C)C)=O | 8291C2AF6D4AD823_D5AF9BD52369305C_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC(C3=CC(=C(OC)C=C3)OC)=O)=O | CA2B199D83A129BB_DA8000F5BDCA3989_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H](N(C)C(=O)OCC4C3=C(C=CC=C3)C5=C4C=CC=C5)CC6=CC=CC=C6)=O | 41E293A18E660ECD_6D6FD36134955496_6038_UN | 43 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=NC(=C([NH]3)C)C)=O | 5C426EF73CEBD0A7_9162B693C8A7658A_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4(C(N(C)CC3=CC=CC=C3)=O)CC4)=O | 01A9FF7F7434FE44_491A6752D3DDDC38_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CC4(CN3)CCC4)=O | EF843852548A0D3C_E41137EEC4502157_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(N=[S](C)(=O)C)=O)=O | 4FF39FC9D3DDF03A_FBC87E50F53440FB_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4(C(N(C)CC3=CC=C(C=C3)F)=O)CC4)=O | D8E550DB99C5935C_02259556FA5CA117_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CC4=C(N3C)C=CC=C4)=O | 6926F82E7D7B94AF_77B4F333F80673AB_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3=CC(=NC(=C3)C)C)=O | 6C4AFEDF15FA2360_FFD2AB7B91DF989D_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C[N]3C=CC4=C3C=CC(=C4)F | F722B15ADE9CA342_00136CD4F03B4BCB_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCNCC3OC)=O | CF25CD7F09253938_D2CD128AB4EE169B_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CC=N[N]3C)=O | B3936BE9B37E8550_CA4165F3948F16E2_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CSC3=CC=CC(=C3)C)=O | B4098B05900E1E8F_468A5F0B2C362D30_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NC(=N3)C)C)=O | E79214B215EADDAE_554EE39FE2856084_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC4=C(C=C3)OC(=N4)C5=CC(=C(C)C=C5)C)=O | B9524CE573CC5595_B9BCEF10D714EFEA_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(C=C(C)C=C3)N=C4)=O | D5D7B932F6ABF590_3FEAE65B749CB0DB_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4[C@H]3CCCC[C@H]3CN4)=O | 1BEE55EF67BA1707_2BB0B3D00B159768_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C(OC)=O)C4=C(S3)C=CC=C4)=O | 678C1FE30398F0F2_8A183CC721172DA0_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(N=C3)OC=C4 | 93DD0BC40EF0D500_778060F7A80B4C8F_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C34CC5CC(C3)CC(C4)(C5)[N]6C=NC=N6 | 57BE0DF66586A726_795D3AE94176D47A_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3OCCC[C@@H]3C4=CC=CC=C4 | 269437617B57863C_5AA0FF985C472718_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3C[C@H](CN3C(C[P](O[C@H](OC(CC)=O)C(C)C)(=O)CCCCC4=CC=CC=C4)=O)C5CCCCC5)=O | F0832B89D9B2043B_0FC4C8DE65AA9DEA_6038_UN | 52 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NC=CC(=C3F)OC)=O | 2AE9715490A5332A_3740EF0A6B245886_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=C(OC)C=C3C)=O | 9F5D7839BA89163F_E17964C48073ED4C_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC4=NC3=C(CCCC3)[NH]4 | 8DAEA47F6FE70257_0CBC510A4BBF3F81_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(N=C3)CCC4 | 336A70C9A8BFC80E_900B04445E1FE358_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NC(=N[N]3C)C)=O | D4ADDA745B4B3FC0_405C266A796F4E03_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C[C@@H]3C[C@H](F)CN3C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6 | 21887D4C0CA64E78_A344069BEEB54BEA_6038_UN | 40 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3COCCO3 | F31DEFAC89385D90_3B3969B189C8E08E_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NOC(=C3)CC4CCNCC4)=O | E28373029DA69CC7_DE2183525902055E_6038_DP | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NC=C3C)C)=O | 7724FE9D550CF420_4FE741E384B52CF3_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3C4(CCN3)CC4)=O | EE7C14873839BE9A_86BC225E9C53A153_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=NN(C3=C(C=CC(=C3)C)C)C(CC4)=O)=O | A0F1418C4EB7DB30_16787749BB987807_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(OCC)C=C3)OC)=O | CE61693FEE150957_23918F1692C99DD8_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(C=C3)C=NS4 | 12331F439A7D96A5_DF825BB88287751E_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C(C3(OC)COC3)C=C4)=O | B486316DEE9C973A_0DBD6444399BEAA2_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(OC)C=C[N]4C=CN=C34)=O | 378FCD09AC1FE308_87C9091A283AE72A_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NN=C(O3)C4=CC=C(C=C4)F | D3411C463311C9B1_587B9B80DBCFCF4C_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3CC[C@@H](C)CN3)=O | 1874CBCD694FC77C_B93C8436E51E06EA_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)N=C(N=C3)N)=O | B33A14588EF17648_05D4B1B9E9BC0C10_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4(C3)CCOCC4 | 62C2B2BB96BD1C73_DCC0DEBE23A2EAED_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)N=C(N=C3C)C4CC4)=O | A065B57035EFAE22_6C92ECAD8BDADA92_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3OCCC3(C)C)=O | 3EB4DDE7861E29DA_3A3A1C4AF674460C_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)C(C)C3=CC=C(C=C3)F)=O | 0ADB3213AAE73EB0_BC8D3CDF46238E11_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@H]3C[C@@H]4CC[C@H](C3)O4 | 648E35AF657D0F35_F7C4D079E090B219_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C(N(C)CC3=CC=CC=C3)=O)(C)C)=O | 86528ED50A58C7EE_035C0008DCB1ED7C_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C(CC)C=CC=C3CC)=O | BDD763D9F441BA2F_86ABB25458344151_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CCC3(CCNC3)CC4)=O | 303D1A1835C09F01_B91B9542F87BFEB1_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C([N](CC)N=N3)C)=O | 039F303992A3148C_AA7335629E6F2E07_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC34CCSCC4 | 38B633605DF4C9CB_3938C4D12726EE14_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C(=CC=C3F)F)Br | 8FE4587BEDC97B71_22A873071560D085_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]4CC3(CC3)CN4C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | 00D3B9DC7AB42FA1_2129DED037C023C7_6038_UN | 40 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3CC[C@@H](C)CN3C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6)=O | F933C03885AB41C0_7469C0115B0D9C04_6038_UN | 40 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C34CC(C3)CN4C5CC5 | 128C2708CA6B0AEE_1617DC69FA8EE5A9_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3CC[C@@H](C)NC3)=O | 444C9CA5D5C6EEFC_0D5FB8BA567A69B9_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC[N]3C=CC4=C3N=CC=C4 | 544DA1AF9E98C143_C6EB684A8A976D9B_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCN3CCCC4=C3C=CC=C4 | 23CFDB5805959682_D219CB5176C7132C_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(C)C[S](=O)(=O)C3)=O | 342AC1BF763C811D_CCE588C977B07E19_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3[C@@H]5C[C@@]3(C4=CC=N[N]4C)CC5)=O | DCF021807DCCA643_77D4D58A258B9D5A_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C34CC(C)(C3)OC45CCC5)=O | 80CD7B1C2C180365_C7F37CB9B1641DE1_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3CC[C@H](OC)C3)=O | A5F30DB295D58AD1_BDC4D6432BF27E76_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCC(=O)CC3 | F436B9B15C852CDC_BEFA7B0F103E9082_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(OC)C=C3F)OC)=O | F2074FA1C2CAF8E7_248443C15786E65B_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C([S](N3CCCC(C)C3)(=O)=O)C=C4)=O | FAB29B4DF2D68127_B78BDE7A2CE1B80E_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=COC4=C3CSC4 | 547D55184D66897E_99855C4984E984C9_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(N)N=N[N]3C4=CC=CC=C4)=O | 5472526B5A4DDBB6_8F08FFABA05D184B_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NC=C[N]3C)=O | FCB73F8B6455F18E_1BE62A8D416089FD_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(=O)C3=C(C=C(C(=C3)F)F)F | AAAD93CB9A6E4D91_7C3D772D4D021A5C_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3C4(CCNC3)CCOCC4)=O | EEAB0117CE10EA25_9B25F8B38E0C6D50_6038_DP | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(N[S](CC)(=O)=O)C=C3)=O | DB5C5F862965C604_0D7CAB95C35C0377_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC=C3)C4=CN=CO4 | 1F8E0543EAFFD804_BA2C9D10C57B62AF_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=N[N]4C(=C3)[S](NCC4)(=O)=O | 7485B6644E4628CE_AFB2155AFD649A08_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3(CC(OC)=O)CC3)=O | DD6D4A69E8C6386D_E2E4213E88BD2845_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC4CCCC3(CCC3)O4 | 514D8DB221E044B8_3E453170DF68F0D8_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(C)CC(F)C3)=O | 3C44D5633CCAA0F6_49353BC5564A564A_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CC3)C(=O)N5CC4=C(C=CC=C4)C5 | E56A903C07783519_DA81B62472E5B641_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC(CC)CN(C)C)=O | 2EE1E4647FC8B09F_3253A3D1C10E2BA7_6038_UN | 24 |
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