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(C3=C(ON=C3C)C4=CC=CC=C4)=O | 976C5AB8BA5F92CF_F3C6994AFEF67AAD_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)OC(=C3C#N)[N]4C=CC=C4)=O | D30950CC857D9F4A_21E226949AF031AA_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CCC(C3=C[N](C)N=C3)=O)=O | C935962D4BF2E412_63F54D902B5CA6C0_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(C)SCC4=C[N]3C(=CC(=NC3=N4)C)C)=O | CBBBB7256D85D9FD_FCA2A0676CEC14F7_6038_UN | 33 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=NC=C3 | 50BF9688464E4934_161117371EB08383_6038_UN | 24 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4=C([N](C(C)C3=CC=CC=C3)C(=C4)C)C)=O | 83CA762C8C26B018_EFACC104990A9757_6038_UN | 33 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCCN3C4=NC=CC=N4 | 3BD939D77CF76047_93193E03DF203DAF_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CC)[N](N=C3)C4=CC=C(C=C4)F)=O | 545B37014DFDC3DF_8882F99362D4C10F_6038_UN | 32 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CN(C(=O)C3)C4=CC5=C(C=C4)OCO5 | 3E070168DA450863_65FE57EC653712E2_6038_UN | 33 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CCC(CCC(C3=CC=C(C)S3)=O)=O)=O | CCC8F07849D00954_11AA9B726DB80ADD_6038_UN | 32 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CC3CC(C)CC(C3)(C)C)=O | 698FAD067A6AEF2B_32A13D1E814B6983_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(N3CCN(C)CC3)C4=CC=CC=C4)=O | F499DAD9F9D1691C_6DE8EBA6C6E00CA2_6038_UN | 32 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(COC3=N[N](C4=C3C(=CC(=N4)C)C)C)=O | 13CF585DC2BCF38A_116472E0DE058D88_6038_UN | 32 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CC(C(C)C)C)=O | 02460AE98D7AB3E0_EB147297E88B2841_6038_UN | 24 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)OC4CCC4 | AF2DACAD76E0D562_28FE4F350D76C10B_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCC3=NC=CS3 | B8DA21DF4B3ACE89_03066577EC83304B_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CCCCCN3C(C=C(C)C3=O)=O)=O | 3AC2586460C79958_D8229A3408F2DD0C_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=N[N]3C)C(OCC)=O)=O | 559DA78B30C07B61_A87D93DED8818DE2_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(COC3CCN(C)CC3)=O | 37A009A1C0614AE3_FBA908E97BEE3E62_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CCC3=C(C=C(OC)C=C3)F)=O | A840955E2F5FD133_BE00AF17849E1714_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4=NOC3(CCNC3)C4)=O | C8E186976CCA4BF7_63A7FACDCFC84CAD_6038_DP | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(C(CC)(C)C)=O)=O | F9411D79BF6A2D10_312285E29D152C83_6038_UN | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3[C@H](N(CCOC)C(C3)=O)C4=C([N](N=C4)C)C)=O | 00EC28538358C59D_72042D1A348C90E8_6038_UN | 35 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=C(C=C3)SC4=CC=CC=C4)[N](=O)=O | 7E918F35FF639DD1_64BF649D5E2A47EF_6038_UN | 34 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC=C(COC3=CC=CC=C3)O4 | 232D9B5CC01D1A7A_8D757313E6990354_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3(C)CCN(CC3)CC4=CC=CC=C4)=O | 371B94FE84CFD5C6_56333C6E467FCBC0_6038_UN | 32 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CC3=CSC(=N3)C4=CC=C(C)C=C4)=O | F338BF0D57E6A75A_4A04955235C39D37_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(N(C)C)C=CN=C3)=O | FDAEF2D0971C13CF_05CEF1C84E36061A_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C4=C(S3)C=CC=C4F)=O | A0A27E47567623FE_BAE320A314E0B8D3_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3ON=C(C(O)=O)C3)=O | 115837A539E59392_D77A6079BD336BFF_6038_DP | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CC(=C(C=C3)F)Cl | 174D8B768B1E2EBB_A680169563ED7EEF_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CCN3C(C5=C(N4C(CCC34C)=O)C=CC=C5)=O)=O | 96C97F8930D1C7FF_9256822256D5A511_6038_UN | 36 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)N=C(S3)C4=NN=C[NH]4)=O | D2DD98D585B236BB_E71B416E189C027B_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CC3=C([N](CC)N=C3C)C)=O | 00669D926A621130_1F2BFE23B6B4E181_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(C)C=C(C=C3[NH]4)F)=O | 6CB593A2ECDF5F17_5D53507DEFD6C683_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCN3C=CC=CC3=O | 8033EDF7673682C4_1787C1BF30DAEB1C_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CC(CCCC)CC)=O | 7390301A84B7B267_151C71757D195928_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CCC3=C[NH]C4=C3C=C(C)C=C4)=O | 9E3636B6D26DDE84_665D7A176E2B3E50_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4NC3CCCCC3CC4)=O | 87BB31714A2D709C_4C296454CFD53786_6038_DP | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3)C4=N[NH]C(=N4)C)=O | 1331D12535302B9E_E2DA3ADC69E52F8F_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(CC(OC)=O)C=C3)=O | 88CDA1095D9DB7D9_11AF896D6AAED2C5_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CCCC3=NC(=CS3)C)=O | 082500B16E6D3EFD_BD6F4CCFC45D954C_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CN=C3)[N]4C=CC=C4 | 839CA915C5FA904E_A8AAE3DD0F9A7A56_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(C=C(OC)C=C3)[N]4C)=O | 2017A75C7F77E51D_2BED2CF0DCC87C2B_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(OC)C(=C(S3)Br)Br)=O | 80AB38049C59EFCF_B3291A29EC1B559B_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)N4CC5CCC(C4)O5 | 734E13AA1203D8B3_65B62C35067BBF99_6038_UN | 32 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(C)CCC3=CC=C(C=C3)F)=O | 9B5FF10160A9520F_AADCBB6E7BA29ACB_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)N[S](=O)(=O)C4=CC5=C(C=C4)OCCCO5 | 98177D50846B27E3_8EA69456CCBD2D2C_6038_UN | 39 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)N=CC=N3)=O | 74C68E0919A87F65_F2775AD7369FA29B_6038_UN | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CSCC3=CC=CO3 | 275807EADE795298_4E1010F5722CBE86_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CC3=CN=C([N]3CC4)C5=CC=CC=C5 | D1C10CF78EA3331C_FB977A26ABFBE42C_6038_UN | 33 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CC3=CSC(=N3)C4=CC=CC(=C4)C)=O | B1D72EBA65BDF5BF_F0E4EDD07FA05AC7_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C[C@H]3C[C@@H](C(C)=O)C3(C)C)=O | B31BE0A5AB1D227F_0E718348C8E880B2_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=[S](C)(C=C3)=O)=O | 98656AA4D086FA7C_109B3EF2B3523B66_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NO3)C)=O | 3D818221D87C5233_C3A5B10A8CBE7D68_6038_UN | 24 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(N(C)C)C3=CN=C[N]3C)=O | E8B968471EDA2F56_ACFD9F3BF4B20416_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4C(C3=C[N](C)N=C3)N(C(C4)=O)C(C)(C)C)=O | 927B6A6CDA580C0B_63A655D4F162309F_6038_UN | 34 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=N[NH]C4=C3CCCC4 | DF825433A0833505_433BF47D50835B7D_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)CSC3=NC=N[NH]3 | 07E1408321B4A177_DE3AE994AA90E291_6038_UN | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3CN(CCCN(C)C)C(C3)=O)=O | B0827C1E83E7B521_75551EC6D70264B5_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3ON=C(C3)C4=C(C=CC=C4F)F | D75C0684753DAA8A_C3E460B2D9BEC339_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CC3)C4=C(C=CC=C4)F | F12328EE1EC0675D_105EF1D15EA41109_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC=C3)OC4=NC=CS4 | 08D13C2376F4D55E_E67DD38E4DDE8B64_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4COC3=C(C=CC(=C3)F)C4 | 757F81AA9B2EF5F0_ABE65067AAE37D07_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC3F | E056528A3AE1F855_50B3C5880BDB907E_6038_UN | 22 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C[NH]C(=N3)CC(C)C)=O | 0804DDB0F47B04BE_30B0DB3B4B3DA7C1_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CCC3)C=C | BEA0F45857D1BB4E_51E61FBFBAE5E31F_6038_UN | 24 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=CC(=C3)OC)F)=O | 952DAEE319031056_1BB00FC06D62EBFB_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(C)C[S](=O)(=O)C)=O | 9934ED5E3022C0C9_5DF6462B139B75AF_6038_UN | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CN(C)C)C=CO3)=O | 761463EAD7F57C6A_07FA881DF3EC5465_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=O)NC(=N3)C4CC4 | 3CF6705F58E8D597_A60EC8984719ED0C_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(N=C(S3)C4CC4)C5CC5 | 736FFB7DC9DF41E3_EFA1ACAF0FBBC360_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=N[N]3C)C4=CC=CC=C4)=O | 1C9F8AA3147765E9_DEFDB92451B71B09_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CC3=CSC(=N3)N4CC(CC)CC4)=O | 76471B8D78053DCA_0AEDC20D177F13F2_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC4=C3C=CC=CC3=C(C=C4)F | 84A152440ED87C0A_4573AD7F12C88EC5_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)CCN[S](=O)(=O)C3=CC=C(C=C3)C4CCCCC4 | 34A90E7A16F8EE2A_52E9DE205800DF81_6038_UN | 36 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C5=CC3=C([N](N=C3C)C4=C(C=CC=C4)C)S5)=O | 074AAF8C8F699A15_F7ACF6AE65F68AAB_6038_UN | 34 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CSC5=C(N3CCC(C)CC3)N=C4C=CC=CC4=N5)=O | 7D1EDAC48955FAC7_6C1E03C67E83A9A2_6038_UN | 37 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC(=O)N3CCN(CC3)C4=NC=CC=C4 | F74316FB3DE28831_AC34D6C9C89DEFC5_6038_UN | 34 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C[N](CC3=CC=CC=C3)N=C4C5=CC=CS5 | 377D88FA49A4CA76_806546F305B62BB3_6038_UN | 35 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCN(C3)C(=O)C4=CC=CC=C4 | B1FB1722817C31CC_43D858FAA9B4C6F9_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(N=C3)C=CC=N4 | F2D866CFCF84BA57_A4F921E513ECDFAE_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CN3CC(N(C)CC3)=O)=O | DB93AF2F1EFC34E5_41843BFC06E9AAC2_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C([N](C(C)C)C(=C3)C)C)=O | C177D79E1B86F9CE_504FB7C8CE8096A5_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C#N)O3 | 7C9E47ABEB003ECF_2A880F29CE2534AA_6038_UN | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3)[N]4N=C(C)C=C4)=O | F646F83DC3A007B8_FFF96E08E50A922C_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CCCCOC3=CC=CC(=C3)C)=O | 01838AD721CAE768_E7D5ED99C766F39F_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CSC(=N3)C4=CC(=CC=C4)[S](=O)(=O)NC5CCCCCCC5 | 27198DC6DB6B5758_EE8AA225B6BDED54_6038_UN | 41 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCCN3CCCC3 | FB6D6A9920D385CB_8679F23866FB9122_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4CCN(C3=NC=C(C)C=C3)CC4)=O | 3421BA07D21DD01B_9E924737462EB102_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(C3=CC=C(C(C)(C)C)C=C3)=O)=O | 0E5145ED99A5375C_016F557A1378016F_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCC[S](=O)(=O)N3CCCCC3 | F8CE26008DFA0C45_156C5C33E6C454FF_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC3=C(C=C(C=C3F)F)O4 | 27E101546CCC3A38_665E4AB6EBEBDF6C_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3[C@H](CNC3)C4CCOCC4)=O | 88A6E5FB202CCC47_068A8FAA35410EC4_6038_DP | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C[N](N=C3)C4=CC(=C(C=C4)Cl)Cl | C1B0187213CFA6C2_206D5D2934C516F6_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC4=CC=CC(=C34)OC)=O | 9DF217B5B6978A01_AAFCFFDAC8D53C6F_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CN3C4=C(N(C)CC3)C=C(C=C4)F)=O | 9E5C1F5251C8B4BE_1AF6F1E6773DF265_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=NC3=C(C=CC(=C3)F)O4 | F786260ED7C9B87D_76AD9E30B3012EC6_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NN=C4C(=C3)CCCC4 | 69C28B272D07F81C_94114514424CBB20_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3=C4C(=CC=C3)C=NC=C4 | 2C33DDD30604705E_9039E901C52CF8A7_6038_UN | 30 |
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