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(=O)C4CN(CC3=NC=C[N]3C4)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | 6089DBF034606D02_C4B8C11698C83926_6038_UN | 45 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3CCN(CC3=C(C=C4)F)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | 1512E3FC93D14F09_3E2717EF45CB1A24_6038_UN | 46 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C(CC#N)C3=NC=CC=C3 | 48F2268E325E5D48_68779BEBAB3DEEBF_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CC4=C(C=C3)OC=N4 | 51C7AE3E81EB23A1_DA06A08D1055A073_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC4CCCCCCC34 | 1D4ED52EDDAA5F49_73678BDE48A29C1C_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C[C@@H](C3=CC(=C(C=C3)C)OC)C)=O | 74F14139EA3F47D1_AEBE6BDC92FDF4E5_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@@H](C)OCCN(C)C)=O | C9A2413D0FE93141_157AAD27F8BB8076_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)[C]4(F)C[C]3(C[CH2]C3)C4 | 196FF027D6DE09C3_2DAB018C92470C8D_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CC3CNC4(C3)CCOCC4)=O | 225CEF19A9B0EB6D_4B1CCFA9F1B08887_6038_DP | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C3C=CC=CC3=C4SC(N(C)C)=O)=O | EEB0CB4341789052_86C9AFB7E42266BC_6038_UN | 34 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CC3N(C)CC=CC3)=O | 9BA1654C38968DE4_B858AA549E647884_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(C3=CCNC3)(C)C)=O | BF01E12E73C7CCCA_B8195B60002E344E_6038_DP | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC4(C3)CCN(C4)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | 3C445EEB61BFBEEC_DD8DC7373D1667DA_6038_UN | 43 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@]34CCCN[C@@H]3CCCC4)=O | C78DD750EF15909F_3067A34C79C902B7_6038_DP | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CCCCCCCCCCCCC(OC)=O)=O | 26501C1BD7AACBDD_807AEE005088E277_6038_UN | 34 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CSC(=N3)N=[S](N(C)C)(=O)C)=O | B3CC5BA816724A97_5C2C24B9EB30C0E2_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3C=CC=CC3=NS4 | 0FBA5FFE91CBBA75_A4B83BC4E442C0DD_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4CC3=NC(=C[N]3CC4)CC)=O | C02C26BCA2A8F446_8AFD4AE88D7CDB4B_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C([NH]N=N3)C4CC4 | AC4787FE744DEE9F_11E917BD86CE3D06_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC(C3)[N]4C=NC=C4 | FFED45BC616ACB9D_6FFFF72EAC1F5842_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=N[NH]C4=C3C=C(C(OC)=O)C=C4)=O | A9D83897A5525CE6_2EE2512ED74D15C8_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC=C3)C(=O)C4=CC=CC=C4 | B937A6B0605651D1_37073F63EA3D5344_6038_UN | 32 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CC3(OC)CNC3)=O | C532818C902D37FC_32CF8F3685608F54_6038_DP | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3CN(C[C@H]3C)C4=NC=C[N]5C=NN=C45)=O | A21460A3F2CB881C_87D23620A395BB5E_6038_UN | 33 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(F)CCC(=O)CC3 | A2DB0B1F27A80C57_8F02F97D82144C85_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(N)SC4=C3N=CC=C4)=O | 7399A2E65C086512_57B3CBEB1CBE79B3_6038_DP | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC(=CO3)C4CC4 | A7A4D869B8A6BBFE_795555DE47F36A89_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CC3CCN(C(C)C)CC3)=O | 045BED730A38C10E_2B578551E26E3332_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(C)C3=NC=CS3)=O | 5821F6441623C3F2_9D6B4D07A954BC97_6038_UN | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3N=CC4=C(C3)C5=C([NH]4)C=CC=C5 | 87B88DCE17628321_B557B34193448C1F_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4=NN(C3=C(C=C(C)C=C3)C)C(C4)=O)=O | B7980872B6ACDFFF_EEF244123F31AE84_6038_UN | 32 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(C3=CC=C(C)C=C3)C4CC4)=O | A7B18624A1A58074_3916AF53AECB5D40_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4CN(C(C)C3CC3)C(C4)=O)=O | 67C107E2AFACCB9D_B3AF805EA7F9C3EB_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C=NS3)=O | EC34C13115433DA9_3F3B5419CD2A743D_6038_UN | 24 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3CCCC(C)CC3)=O | 213059D3E22CBBF0_4F3546A7195D2961_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(C)(C)CCC#N)=O | BCB1ABF538C6E3E7_36627822040FD6AF_6038_UN | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C34CC(CC)(C3)C4)=O | 77F61922C3A6F5DE_DB6CC9C7BA286582_6038_UN | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(N=CC=C3)SCC4=CC=C(C=C4)F | 5B064D2BB6EC7287_29687371636CB922_6038_UN | 33 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=NC=C3)SCC4=CC=CC=C4 | BD459C8617D349F7_03546D2351BAE82E_6038_UN | 32 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3CC[C@H](C(C)C)CC3)=O | 41FF28C3F5390B3A_7E67D42EE60ADE2C_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=NOC(=C3)CC(C)C)=O | A60FA14E3EBE7CCD_38CA0A24E514DC4D_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@H]3CCO[C@H]3C)=O | 58B89CB1CC760E28_745D42A5E8191376_6038_UN | 24 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3CCCO[C@H]3C(C)=C)=O | 9E058D3EA47013D2_7D65AB6B275B4299_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3C[C@@H](CN3C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6)OC7=CC=CC=C7 | 8AF0F85E4507A574_A7F7E513F1258FAB_6038_UN | 47 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C[N]3C=C(C(N)=O)C4=C3C=CC=C4)=O | 018895761983C8C6_266D30E72B8126C9_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4=CC(N(C3=CC=C(C)C=C3)N4)=O)=O | C3FEEDE67971E28B_B75742A0F69D0113_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C[N](CC)N=C3C(C)(C)C)=O | 3250A96596C0789E_2DAEDFB56A97DAF5_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3[C@H](CN(C(C)(C)C)CC3)C4=C(C=C(C=C4)F)F)=O | B99B88FAEE51B8A2_A02BE71B542E3D08_6038_UN | 36 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(COCCOC3=CC=C(CCCCCCCC)C=C3)=O | 1AB77127B56DD49D_16B1BF259269A877_6038_UN | 37 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(SC(=C3)C)[S](=O)(=O)N)=O | F21295839E7AC364_579AE0A5D559BFBE_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3(CC4=C(N3)C=CC=C4)C)=O | 95870207F40E6FBB_F0DBC44002FED558_6038_DP | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(CC(OC)=O)C3=CC=CC=C3)=O | 58B6A80C50666A8F_8CFEB87FD19E940B_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3CC(C)NC3)=O | 4ABCD23F8A99C62D_988E0AA456D22FC0_6038_DP | 24 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(N(C)C(=O)C=C)C=C3)=O | 902EC03B0E577F88_038DA98BC6D0B098_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(C)OC3COC3)=O | 607483497808996F_CD2C6CC54603AF2E_6038_UN | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3=CC4=C(C=C3)OC=N4 | DF34AC5AE598C40C_B0B11BFC1B2D3227_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3CCCN[N]3N=C4 | 6EC8BC5000B450A3_D6E71AA7BD0A0984_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3CNC[C@@H](C)O3)=O | 29C73F5B9BDF2B72_35ADBBA594342AF9_6038_DP | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(F)C4CCCCC34 | F27CEDEEADC53820_AEE6C917851AB564_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC3=C(CCCC3=O)[NH]4 | 54FE183A3582B10F_8E0964A81F7035FB_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=NOC(=C3C)CC)=O | 08FE8A6FABC89D8E_2DC1EBF4101F1F25_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3CCNC34CC4)=O | 30199A637924A188_226AC0DC8B4F1DCB_6038_DP | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C(=C(C=C3)C#N)F)Br | C50A325A774CB228_2AA6AB00BB5A4031_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4C[C@H]3CN(C[C@H]3C4)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | C9D3A685DD7F7BB2_3CA49CBC14E2C25B_6038_UN | 43 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3CC4CNCC3C4)=O | E296F0C1497BD3BA_AA9B822499D07261_6038_DP | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(OCCCC)=O)=O | 264957FABC6C6678_93B67B3005566BFA_6038_UN | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3COC4(C3)CCN(CC4)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | C50B1A68A405E94A_7EBC24650E4DC843_6038_UN | 45 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CCN(C3)C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6)C7CCC7 | F42C8ED24F9C59B6_D854E1C97D95DB10_6038_UN | 44 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CC)C=C(C=C3)[N](=O)=O)=O | A755DADD77A2123C_E10FC73D55CC7955_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3C[C@]34CCCC5=C4C=CC=C5 | 1081DA104B1BFB8E_B4AC3651D357F3F7_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)N4CCCN[S]4(=O)=O | 304C8A73CFA49BB9_94EF9C9753AFD6C2_6038_UN | 32 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC3=C(C=CC(=C3Br)Cl)S4 | 145A7A1E082B28D6_75FC418E8CED98B3_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C34CC(C3)OC4 | 4491210CF63FFF7E_2658E3DBBC68F38D_6038_UN | 24 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3C=CN=CC3=CC(=C4)F | 4A42893D3F542563_BCA8139F10922CCC_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3C=CCNC3)=O | EAC24EB0F183A86D_A623F58AE65215A1_6038_DP | 24 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3C[C@@H]3C#C | 8F1DD354E67B4CD0_72683C5DF6BB068A_6038_UN | 23 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NSC(=C3)C4=CC=CC=C4 | 85C385938B6DE100_D9BBC6E500FBCC72_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4=C(C3NCCCC3)OC=N4)=O | 8A5828E73AC8097E_B4B2591C7554B5FA_6038_DP | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CC3(OCCC4=C3[NH]C5=C(CC)C=CC=C45)CC)=O | 511B2EDF140BFFCB_5010749D907363E9_6038_UN | 36 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=NOC(C)(C)C3)=O | E5193F4EC9A8DA71_3FF0D640C07F672B_6038_UN | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3[NH]C=CC3=CC(=C4)F | 45BD69252D691566_1B7611AA394FDE10_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=C(CC)C=C3)F)=O | DF46F93812717E92_725C8FA457C6CBBF_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(CC(OC)=O)N3CCCCC3)=O | 86C3FD40B6CFBE0B_276E5EB77FD878D0_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC34CCC(CC3)C4 | 9C8C5A3ACC89105F_5BC305134005079A_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4CC3=C(C=N[N]3C)NC4)=O | 3A57E529D270E78B_054006FBBE9AB8CA_6038_DP | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4CN(C(C)C3=CC=C(C=C3)F)C(C4)=O)=O | A5852DDFFC2FF7DD_3C701506C58358A0_6038_UN | 33 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3(C)CCCC=C3)=O | 657BED9A5BEEB089_DC3E2A77BB278DEA_6038_UN | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CC)N=C4C=CC=C[N]34)=O | A2E9239B7E5C0B1A_0DA85A339F283526_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4CC3(CCNC3)C4)=O | 8A50AEFBAEB54110_F422D496610E7095_6038_DP | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CCOC3(CCCCC3)C4 | F3BF342E922E446C_F199BEDE3E428B08_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC(=NO3)C4CCOCC4 | DF41065E1FDB9404_6801757514842988_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=C[NH]C4=C3C=CC=C4OCC5=CC=CC=C5 | 836D04C809A61EB6_6EE2148BCB74BE51_6038_UN | 36 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CCC3CC4=C(CN3)C=CC=C4)=O | 8E0F0514288E147F_479B6AEDD9E12C07_6038_DP | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC3=CN=N[N]3C=C4 | 98938E5836B45F2D_04285752D66036D3_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C=C(S3)F)=O | 55A3F28218071D24_91B221818F6937E4_6038_UN | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CC3SC(=NC)N(C3=O)C)=O | 1B4FF47132CB9190_AD4E2E65A06D7C32_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(COC3=CC=CC(=C3)CNC)=O | 997C8A1604BBB795_D95859765458A645_6038_DP | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C(=CC=C3F)[S](=O)(=O)O)F | 18B99A70FC7653BB_0C65220675858B69_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C[C@@H]3NC4=C(C3)C=CC=C4)=O | C19B47369312AF85_23273ACC26DA92C6_6038_DP | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3C[C@@H](N(C)C)C3)=O | 5FAD8F366078801C_4A35F93AC74E0614_6038_UN | 25 |
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