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(C3C(C)C4=C(C3)C=CC=C4)=O | 96E854491943C4A7_80DF8A593E7B0F0E_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C5=N[N]4CC3(CCNCC3)OCC4=C5)=O | 76C757C815A2B25A_67B1995325BEA5D0_6038_DP | 32 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C34COC(C3)CCC4 | EABCBF9BE1A22737_C9F92E164EC085D3_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(CCCNC3)S4)=O | F31329BA114E8CDD_A23C2732F60D8490_6038_DP | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@H]3CNC[C@@H]3C4=CC=C(C=C4)F)=O | 0DA404B00EAA6DD5_7B370C13898467A4_6038_DP | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CC3(NC)CC3)=O | 2CD5914B1AA15491_4A0584C1DE478461_6038_DP | 24 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3CCC(C(OC)=O)CN3C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6)=O | 3B65E45E6B4224A7_263DE1B701C299C2_6038_UN | 45 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=N[N]3CC(CC3=C4)F | D5CD2B8EEF89576C_6E4DBA8F62F62533_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CN(C)C(C(=C3)C)=O)=O | A0393569D6875D60_13429055AA024A47_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC3=C(CCCC3=O)OC4=O | A800E64A85EBB244_1CD72CA5AB9A0411_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(C)CC3=CC(=C(C=C3)Cl)Cl)=O | 57E57A1E194A6A38_941F279E467546D0_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC3=C(C(=CC=C3)F)F | DDA13337641DC1DE_2F6FC28E04B89CA0_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=CC=C(OCCCC)C=C3)=O | BD324CAF6FD1DC32_0575D31AD2448ED0_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=N[N](C)N=N3)=O | ABC1488E40556EB6_5ADD22723CBDB996_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4CC3=C(N=C(N)N=C3)CC4)=O | 2477356D18F38085_A1D793D09175F209_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3CCC4(CN3)CCOCC4)=O | CE5C77E098F22495_E4A90ADE5360794C_6038_DP | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CCC3)C4=C(C=CC=N4)F | C54DA3072112E3A5_C2280AA8E93DEE8D_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3(CC3)C4CC4 | 59604596B2C590BD_C3891DE688C36CC6_6038_UN | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CC3(CC3F)C4 | 823307137B3E25D7_615DC4924E780148_6038_UN | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)OCC3)=O | BA083BDE43027A68_B8BEB20DF23C3AFD_6038_UN | 24 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@H]3CCCC[C@H]3C(C)(C)C)=O | 61B53B64103F5468_08A6AF0063880583_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C34CCC(C3)OC4 | B915384D92CC23EC_295580D853781B8F_6038_UN | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3N4CCN(C3)CC4 | 8859A03842498AD4_4213246119BBFDCA_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CCC(C)C(=O)C)=O | CE23175F16792D9F_199823190C063142_6038_UN | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCCC34CCC4 | 5FAD78AB0756F75B_D1A82BEC2A96C7C7_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C[N](N=C3)C4CC[S](=O)(=O)C4 | BF86EA5CB2277846_1D5D2C447DA25F48_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4=C[N]([C@@H]3CNC[C@H]3C)N=N4)=O | 87ABDCBC9AB67ABF_F49A61BF6B32286C_6038_DP | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3CCCC4=C3N=C(N)S4)=O | B201D57564761AE6_683BB242BB677E5B_6038_DP | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)CC34CCC(CC3)C4 | 26FD5AF0FD3F2956_49170B0C62080727_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3SC(=C(C3=CC=C4)Br)Br | 9EB1F015A6F34247_41CB43D6516184B8_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3(CCNCC3)C#N)=O | F1FA66B65BB0430D_FFC022267B1E8361_6038_DP | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3COC(=O)O3 | A0952AF0B44BB1A3_9AB321EFC9EF4B72_6038_UN | 24 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3CCCC[C@H]3C4=CC=CC=C4 | C76F459C491B6E1A_5D33F0CA12FF50F9_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CCNCC)=O | 029E989D529C5FF9_6B22CC53AA923243_6038_DP | 23 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4=C3N=CC=C(C(C)(C)C)[N]3N=C4)=O | D7AC7F2ED03E0495_C5B3F7EC4713907D_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CON=C3C4CCNCC4)=O | CC8FE934E2242CF0_C7A9A8EEA8C66EFB_6038_DP | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CC3=CC=C(OCCCC)C=C3)=O | 13A05D8FD1FE4A8A_8701C50C1E1C07BC_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(N(C=C3)O)=O | 0FE9C3E3DE038E20_B94BE56DF2F99109_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@H]4C[C@H]3[C@H](C[C@@H](C)O3)N4)=O | 1287B2805570134F_3E09FF05817EF459_6038_DP | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C[C@@H]4CCCC[C@H]34 | AE9726F5E71279A8_5B7680261D55ACEE_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4CC3(CCCNC3)C4)=O | 0B0F8FF8A80B2D84_B8D8F80A4FC29775_6038_DP | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3OC(C3)C4=CC=CC=C4 | EBEB87379A8DCDF9_81E674DD84687C64_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC4=C3N=N[N]4C)=O | 19957C8F3D6C5A03_D9CB3946EB32FC2E_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C=C3)[N](=O)=O)SC)=O | 5FD5B16800414F2A_C5B6F3881EED9ABF_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3[S](=N)(CCC3)=O)=O | CC6AC30E73350942_5AFA1D577D7ECFD9_6038_DP | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C5CC3(NCCN4CCCC34)C5)=O | CA495BD3A12BA2A9_3E4AF9438E6608F9_6038_DP | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C[C@H]3CCCN(C3)C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6 | E29778C4E8D72D33_ED58908459BFF3CF_6038_UN | 42 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C([N](C)N=N3)N)=O | C77DE6611C50F68A_7F3E7961D21BA5AE_6038_UN | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3CCNC3C4=CC=CC=C4)=O | 7C64667FFB15EB94_DEA8CE97B1003330_6038_DP | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(N=C3)OCCC4 | F445A5A3389288C3_C14C4F73162B647D_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@H](C)ONC(=O)OCC4C3=C(C=CC=C3)C5=C4C=CC=C5)=O | A1B7570B2FD60541_44739E1917159D0A_6038_UN | 39 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@@H](C)ONC(=O)OCC4C3=C(C=CC=C3)C5=C4C=CC=C5)=O | 0A3336EDBA49E118_2DD6424B324C977B_6038_UN | 39 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CCCON)=O | 5B10CFE90246756A_F6255805C4A94128_6038_DP | 23 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CC3(CCNC3)C)=O | A6BBC3A9D3E70CA3_470B28AF2832F710_6038_DP | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C34CCC(F)(CC3)C4 | E379906AB406E8F7_8A694D4398B03CB5_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CCOCCN(C)C)=O | 9D74CB94E9AB8573_DD84A02D2F433318_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CC3=CSC=C3C(OC)=O)=O | 1CCC31C1A3052F2B_2B439B7A0D5C8E8C_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C[C@@H]4CN[C@@H]3COC[C@H]3O4)=O | 93FA8BC39CFC949E_10636ED042473C0B_6038_DP | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C([N]3N=NN=C3C)C4=CC=CC=C4)=O | 46FB102E412C2F77_9CA0B48BB52BB474_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@@]34C[C@@H](OC)[C@@H]3C4)=O | E9B749836649A357_34318B87CB55DC25_6038_UN | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=N[NH]3)C4CCCC4 | 45BE5E4885AE6290_C65B06A7EBC5F568_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C([N]3C(=CC=C3C)C)CC4=CC=CC=C4)=O | 9FE7432CD72EB9AB_297F59402CF92142_6038_UN | 33 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@H](C)ON)=O | E095CE4C5F39758E_9FC5990D449E35BC_6038_UN | 22 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC4(C3)CC(=C)C4 | 760E4EE27B13177B_20855C5E69B9F738_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@H]3[C@@H](C(OC)=O)[C@@H]4CC[C@H]3O4)=O | AC9F6E2758A32E00_B0E9B5F7906200B5_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C[C@H]3[C@@H](C)C4=C(O3)C=CC=C4)=O | 21C11A11372F7C60_B120647829A3AAB4_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=C(CNC)C=C3)=O | 541930F06A3B66EE_44B31D989E0B8A0F_6038_DP | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CC3CC(OC)C3(C)C)=O | E14BD487D7415656_20DD4D56F9DCC452_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(CCC)CCC3=CC=CC=C3)=O | DAF4A44A2EC73049_58FD9D3870FF3E1C_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3CCC(C(CC)(C)C)CC3)=O | 4614227F33FD3DF8_0C206BDC2269BA4E_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3NC(CC3)(C)C)=O | D94C8AA858B600A0_7C21936F0B38C532_6038_DP | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C34CCC(N(C)C)(CC3)CC4)=O | 79E9D6D07410A852_CED5D89D07752B66_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CSC(=N3)CC4CCNCC4)=O | E2E01E6CDEB7F37F_97A11611339EB0DD_6038_DP | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)N=C(S3)CC4CCNCC4)=O | AA3FF5B62DB93F2C_783ABCD0B2BD5093_6038_DP | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3)N[S](C4=CC=CC(=C4)C5=CSC(=N5)C)(=O)=O)=O | 4B484DD3ACB9CAC1_FA28CAA59EB44C9C_6038_UN | 40 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CC3(C)CCN(C3)C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6)=O | 3EB20A35479D85B9_5311B12855848405_6038_UN | 42 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3(C(OCC)=O)OCC3)=O | D98C9A9F266D15D2_412070B68BB05598_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CCC(N(C(C)C)C)=O)=O | EB31159AB7DFD11F_78FEA94981029CF1_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC=CO3 | 694B0586936EC1EA_D7B60FAA52B81778_6038_UN | 23 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC3=CC4=C(C=C3)CCOC4 | 3A2D09A2CE3396D3_72324831FA84C67C_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@]34C[C@@H](C)[C@H]3C4)=O | CBB62756D86E3FF6_A22E81A654A642E6_6038_UN | 24 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(OC)C=CC(=C3[NH]4)C)=O | 0D09E32D9144F5AE_A8A63EC442BF8FAA_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C#CCOC3=CC=CC=C3 | F51137F2F0BC884E_9A4F5CA871FA76C4_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCCC[S]3(=O)=O | C49CBC532BC3D63C_B487F1F241354F9F_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=C(C(=CC=C3F)F)Br | 7ADE2FED800EBAB9_D42FB0200EC2060B_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C[N]3CC4=C(C=CC=C4)F | FEE4C5B1C58925B7_73169228DDBD98B6_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NN=C(S3)C4=CC=CC=C4 | A4082AF7D5E34F2B_FF09FCC7868F9CFC_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(N)N=C(C(=N3)Cl)Cl)=O | 4112E3FD1A101561_6013F8CC0BFFA55C_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4CC3(CCNCC3)C4)=O | AAFC809195EB9E54_616905AFB893E5ED_6038_DP | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C[N]4N=NC=C34 | C63CF4B7D3B94C74_F73CB87C7E2D012A_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4CNCC3=CC=N[N]3C4)=O | D1EA89AA2E57A65D_CB249702AC58FE70_6038_DP | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C45CC3CC(CC(C3)O4)C5 | EAD168AAFEF727CD_14798A164F929C09_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)CC4CCC3CN(CCC3C4)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | B01A40BBB8752D76_033AE9730791A1EA_6038_UN | 46 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C[N](N=C3C(C)(C)C)C(C)(C)C)=O | FFFA9127261D6772_BCB38A43BDC735F2_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3CCCO[C@H]3C4=C[N](C)N=N4)=O | B32EC6B7473E0850_F5DF7F1D069CF215_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@]3(C[C@H]3C(OC)=O)C(C)C)=O | 8CAC0217E857BC2B_D2F398CF8778D158_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC3CCC3 | D0D862039A70E72B_8F6813E131706F92_6038_UN | 24 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CN(C3)C(C4=CC=CC=C4)C5=CC=CC=C5 | 06D35B2D8CBC022A_7810DE376362E8A1_6038_UN | 35 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C([N](CCN(C)C)N=C3)C)=O | 2CF056A54D179710_56DC8BC3F07CCE0A_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3(CCN(C)C)CC3)=O | D0908FB5080509A3_8D3AC342166DBB63_6038_UN | 26 |
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