smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4=C(C3=CN=C[N]3C)C=C(C=C4)F)=O | C538BDF1ACC2634B_992F399046306B41_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CN3C(C(C(C)C3=O)C)=O)=O | 1ABA323FCD9CE0BE_C76656CC02D4F77C_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3(C)CC(=NO3)C4CC4)=O | 6F6D26A6691C8B0F_EE012130781B5DA2_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(C3=CC=C(CC)S3)=O)=O | 2EAE5129C15C23EF_FCC7D3512B8FBC60_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3CCCN3C(C4=CC(=CC(=C4)C)F)=O)=O | B9281DA379C23E72_89006C15CDC0177B_6038_UN | 33 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3CC[C@@H]4C[C@H]34 | A76FF0569CC8B62F_DD520D13D750C920_6038_UN | 24 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(COC3=C(OC)C=C(C=C3)C=CC)=O | 7B3089641A6F4910_C4A5CC2B9D4D52BF_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(C=C3)N=CNC4=O | 9FD6184B3E511A8C_E04E344A58D37133_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(OC)C=CC(=C3F)Cl)=O | C4544FF4DD83D99A_C25457CA53A22AEC_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CC3)CCN4CCCCC4 | 352264C46A61E2E8_6CD8B4CAEB9BC008_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CCC3=CN=N[N]3C4 | D15C1D9805A69EDF_BB2E6919F4EBFFF7_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCC34CCC4 | A85D5FFC230DCF21_D83AA32D71C5005C_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@]5([C@@H]4CC=C3C=C(C(C)C)CC[C@@H]3[C@]4(CCC5)C)C)=O | 5E0BDA0AA37070DB_F1FC77FFEF798BB5_6038_UN | 37 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CC4CCC3(CCNCC3)CC4)=O | CE4A6ABD7776D1FF_AA1BA8E2D9BF8F49_6038_DP | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=NSC(=C3)C(OC)=O)=O | E113AF57CB9A8998_6AEA68866840495E_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4=C(N=C(C3CN(C)CCC3)S4)C)=O | 83B4FA5DFBBB8847_C46ED2CC2239C415_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=CC(O3)=O)OCC)=O | B35763C36D315366_ECF18F13E3A0C847_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3(CCN(C)C)CCCC3)=O | A14A88A9A29775D6_E9555A0196D1A6B0_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CC3)C4=CC=C(C=C4)[S](=O)(=O)Cl | 6EB9A2DA7D29DF84_A5D1ECCDE9B75D49_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C(CC3=NN=C(C)O3)C=C4)=O | 8666120BFD437BCA_4D05CE971E94ED84_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(N=C3)CCOC4 | E29EDA89D5AF7A1C_145301E13FB6EEF1_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4C[N]3C(=NN=C3C)C4)=O | FEE235AAAE709D43_3E089552689C829C_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CCCC[N+](C)(C)C)=O | 41E7C7422CC09FA5_ACB867D618300535_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CCNOC)=O | BFD9865A90B2911F_089C9EA2D680C2CF_6038_DP | 23 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3N(O)CCCC3)=O | B14CE86740AB66B1_710C1110D7F9BA96_6038_UN | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CN=NS3 | C87BFC6F1C4DBF84_B7366A6C26CE299E_6038_UN | 24 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4C[C@H]3CNC[C@H]3C4)=O | E04BF77140FBC0EE_95A2EF08EB965D5B_6038_DP | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CSC(=N3)CC4CCNC4)=O | F9E66D2D354323FD_FE7B7C2046D6B2B3_6038_DP | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4C3=C([N](C)C=N3)CCC4)=O | DF7CF48C4E08C97E_5F6083D680EB93D8_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCCF | B9AACE0B230C5218_BED8DF3F2E5B4BDE_6038_UN | 23 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC(=NO3)C4CC4 | C26EF78445421D53_645357AB340913AB_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@]34CCN[C@H]3CCOC4)=O | 9A83CF8B95C60565_9B791AC822A062ED_6038_DP | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C(O3)=O)Br)OCC)=O | C38F13D5717407F1_E45220838962493B_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C([NH]C=C3C)N=C4)=O | 387373E325B22820_26923941367DE825_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=NC=NC4=C3C=C(C)C=C4)=O | 6E9A73FC39429423_AB78ABB1F469C627_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3(COC)CCCN[S]3(=O)=O)=O | D35B88921701E932_2FCA46D3DBC5D2D0_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@]34CCC[C@H]3N(CCC4)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | 5BF85FC366632F7C_1DB32FDE92A075F5_6038_UN | 44 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C(=CC=C3F)[N](=O)=O)=O | CD4A00443B9DB6C8_BDED57D227E81ABF_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NO3)N)=O | C33AD783FE761EAB_73B58F6EE23AECA4_6038_DP | 24 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3CCC[N]3N=C4CN=[N]#N | 98B3F93A2E3193B7_6912FF2DA1A0A3CC_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCC(CC3)OC4=CC=CC=C4 | 8CCBCB8AB71DC59A_EA10684CAE8C7FED_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)N=C(S3)CC4CCN(C4)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7)=O | EBBE265BF35FC602_E0590ED003F52F10_6038_UN | 47 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4=CN=C(C3(OC)CCOCC3)C=C4)=O | 3DE6DC45AB3BD84B_EA784CFB2A8FFCB4_6038_UN | 32 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C([N](C(C(C)C)C)N=C3)C)=O | 751E99D9DB56CE5F_0BAF00C2E8C9299D_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CCCC3)CC4=C[NH]N=N4 | D535CD7104003855_21DB05C5638B45C0_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(C)(C)[N]3C=CC(=N3)C4CC4)=O | E79FCDF1E4DF7D7D_1761FCFE291707D0_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3=CC4=C(C=C3)CCOC4 | 17C70CAEDE2C6449_0DE9650C26330807_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3)SCCCC)=O | 0EFB01B66CDB6BA7_0A054841CE8C6EF6_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(C4=C3CCNC4)F)=O | EB9DAD5E0D364BAC_0FCE258687DEC1ED_6038_DP | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=N[N]3C4CCCCC4 | D69514994ABE3166_F3BC873094B2CF1E_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NOC(=C3)COC4=CC=C(C=C4)F | AC7D181A2F082A91_0017CAA3A8F1AD62_6038_UN | 32 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3)SCCC)=O | B965D0EBC6F0667A_F918AE04FBF12F16_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)CC(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5 | 5406816A25A442FC_B6C275EB0798E8E2_6038_UN | 38 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC=CC(=C3)C#N | BEAC096428FAB9CD_A0D56653D4FA4334_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CCN3C(C)CCCC3C)=O | 0D65CBE369E13A66_EC898D4ABF1F2B4E_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@H]3[C@@H](CN(C3)C4CCOCC4)C5=C(C=C(C=C5)F)F | 1EB3C119DF16EC82_EF8ED582AC68ABF1_6038_UN | 37 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4CC3=C(C=C(OC)C=C3N4)OC)=O | FB251642D9F37032_286D5C3C2F6ADCAB_6038_DP | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=COC(=N3)N4CCN(CC4)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | 82919820020A021D_2073865CD44CE996_6038_UN | 46 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(C)C(C)[N]3C=CC=N3)=O | AED6207B09BB3E67_9F6F9865B9AE0C63_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(N=C(OC)C=C3)C=C4)=O | 7217E5D7CE0A7ED1_419B99812C36A999_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([CH]4CC[C]3(C[CH](OC)C3)CC4)=O | 8D760F65327BEE8B_87AEFEC8283F0AB7_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4[N]3C(=NN=C3C)CC4)=O | DE968B0D85244A93_94E1AAEF06B9A4D1_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(CNC)C(=C3)C)C)=O | 3B9DBA54F09EF484_2CD2C6F49E30F9D6_6038_DP | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)C#CC4CC4 | 811B02F88D938435_4631444B9CB6ADF8_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CCC3(CC(=O)C3)CC4 | 21C41D2793445760_1AF3AAA05474A887_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=N3)C[S](C(C)(C)C)(=O)=O)=O | D48911F3F5EEC30B_09D737B6D8A7B313_6038_UN | 32 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CC3)C4CCC4 | 040CA108B5CF20F7_5F1A2BD8DE19A942_6038_UN | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C=C[P](OCC)(=O)CC)=O | 39184AB6AAF3255C_F3B8F22A43F5E64E_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CN=C4N=C(C#N)C=C[N]34 | 4D3EE7E4200B57D7_3C4F04BE0C36F210_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C34CC3COC4(C)C)=O | E920FF8DC7071E20_71A9968D4CF64B4D_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCSS3 | E3B3F329FC2FE67D_279D74D5AF0C463E_6038_UN | 24 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CC3=NC=C(CC)[NH]3)=O | 28138519FDD95DF9_4B716C99648C414C_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4(C3=CC(=NO3)C)CCOCC4)=O | 23869A118C44F71A_83EC9FD6FDCE6DDF_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@H]3CC[C@@H](C(N)=O)O3)=O | CB8535781464B777_EF4F91E9205C633C_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(OC)C=CC4=C3N=CC=C4)=O | 9CE5ECE64337A526_0396D73B8046874E_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC3=C(C=CC(=C3Cl)F)[NH]4 | 3EF802F8F356D339_1E0931F50CDDE100_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC3CC3 | E8987507B04A11D6_84E926E3C8000A7C_6038_UN | 23 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3CCC([S](C)(=O)=O)CC3)=O | 9DB172BECE15AD55_CABC80FAEDD87B87_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)COCC3CCOCC3 | 13FEF09EDE63E4F4_1848126CC967193A_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CC3=CC(=CS3)C(OC)=O)=O | 261A540C47ED2859_B5113FF0B3CB75B0_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C(OC)=O)C=C3)F)=O | 444956DAE4D265F9_A47D560960BA5B35_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC3=C(CCC3)[NH]4 | 53A46A6FB65CF648_5B726D839F991C6D_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CCCC3CCC(C)C3(C)C)=O | 456CB052E75A4928_AABD1FDC3FD1C3A2_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4=C3C=CC=C[N]3N=C4N)=O | 9E2790C26F2723E9_F295277EE5E406D3_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(C)(C)C3CCCN3C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6)=O | CC467768CFCCD2B6_E9491B1728149FF8_6038_UN | 43 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C([S](N(CCC)CCC)(=O)=O)C=CC=C3)=O | C4ED5359D9B7914C_1FABB6699375E99E_6038_UN | 34 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4CN([C@H](C)C3=CC=C(C=C3)F)C(C4)=O)=O | 6016635C84AEBE16_B7FF51A10499135B_6038_UN | 33 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C[N](N=C3C(C)C)C4=CC=C(C=C4)F)=O | F8721D2816B44DF6_3E2D632EBCDBDF52_6038_UN | 33 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3CNC4(CO3)CCC4)=O | 55FE2EC621CB52B8_C2D0CDC8A9266678_6038_DP | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3(ON=C(C)C3)C4=CC=CC=C4)=O | 168A8AE004D6FFE9_88B56457A9BC4405_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)[CH]5C[C]3(C[CH](C3)OCC4=CC=CC=C4)C5 | 66F4E4404EC9E61A_F9ACDF1729AC4D40_6038_UN | 33 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(C(C)(C)F)(C)F)=O | 1AB5FD59619047CC_CA633730BAEBF1A7_6038_UN | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3C4=C(CCC3)N=CC=C4 | BB2B3FFC82C0D046_AF1113FD96D1C1A8_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=COC(=N3)C4CCN(CC4)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | 1907A2F6C81867B4_D582404BA1824662_6038_UN | 46 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=NOC(=C3C)C4CC4)=O | 727EB25E729756A6_D480211F2C0A997D_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CC3CC(C)OC3C)=O | 3BE1D390C76F624B_40A1332A1229EDCF_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4CC3(CCNCC3)OC4)=O | 0719DB712ED95F3D_5E845B7E15D41DAD_6038_DP | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CC3CCNCC3(C)C)=O | AD2DAA278D9F7553_7F1218F6DB7D956B_6038_DP | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3[C@@H]([C@@H]3C)C)=O | F9C3190208012089_69EE3BE9155C2931_6038_UN | 23 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CS3)OC4=CC=C(C=C4)F | F420E3CF585BF9C2_DF1B21DF823976FF_6038_UN | 31 |
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