smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC4=C(C3=C([N](N=C3OC)C)N=C4C)C)=O | 60CBB1C49BF43B7D_2A0C26CF2A4686FE_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3CCCO3 | E855C1653140F14E_5CD027453C972444_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(CC)[N]3N=CN=C3N=C4)=O | 5FF96DB84D06242A_95F22235996FDA4D_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(NCC3)C=C4)=O | 847AB37F3B9FD1F9_3B2C6B839EC26065_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C(C)C)[N](N=N3)C4=CC=C(C=C4)C)=O | 3ECF4000F858C7FD_DC001490FDE38679_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCC(C(OC)=O)CC3)=O | DF4274FA4B26105B_77E608BD4153BC1A_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C(N3N=C(C)CC3)C=C4)=O | 3A139CCD8C29F9AE_D508FE3744F44297_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(O3)[S](=O)(=O)N4CCOCC4 | 88338A730D1D5951_3FB45742FD576AFA_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C4=C(N=C3)C=CC=C4)N5CCCC5 | B49D27F82621603E_F974F5FE15B8BCAB_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C([S](N)(=O)=O)O3)=O | B801440038B4D98A_C7FCAD79D93FBDFC_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC(=NO3)C4=CC(=CC=C4)F | 288EFEF7DF052C08_33D376700278E5FA_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC(=NO3)C4=CC=CC=C4 | BA1CBF09EA15E1F0_09D5E73C3B66A18F_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(C(=C(OC)C=C3OC)OC)[NH]4)=O | 70F5E2275D3C4108_6E6EB96FAD09162F_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CC)[N]3N=C(N=N3)C4=CSC=C4)=O | E27A99EC3A64F86B_FC46699D1424C406_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCCCN3CC(C)C)=O | C45D7314052ACDA8_5B418EED277CC722_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C34CC(CNC3)C4)=O | A6EEF69C1CEABF02_3C8DB05D8F5A76B0_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C(NC(=O)C3=CN=CC=C3)SC5=C4CCCC5 | FAEB0376AC022457_BAD6EB091E248BEF_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(C=CC(=C3OC)OC)[NH]4)=O | BB9249F01482BD64_4A238EA8751CC7A1_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3COCCO3 | 4A60A57D83E0EFDE_81E880E4E8C73741_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3=NC(=NO3)C4=NC=CC=C4 | 715A52A589E4F237_DB5872EADCE7C230_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCC3=NC(=NO3)C)=O | 7A6D7D5C1E6566F0_F719B2002371CCDF_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCC3=NC(=NO3)CC)=O | F38473DCE7F3FD5C_077E64A9DB31A718_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C([N](C3=CC=CC(=C3)OC)N=N4)C)=O | E7220005E85B6C5A_8DD74D73435009C1_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=N[N](C=C3)C4=C(C=CC=C4)F | 42BEA20AFED1AA29_B665D08906B0F2F4_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=N[N](C=C3)C4=CC=C(C=C4)F | BDAA0647985717E0_5B75C2006B897CE7_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=N[N](C=C3)C4=CC=CC=C4 | F6DE0F68040F9895_FE314900F75EE2DE_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCN3CCCC3 | ED84BC8398FA1D16_D51E78B6DB87CA19_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=C(C)C3CC3)=O | 55CBB11965449EAD_CB6666FEE8E4F9B2_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCCCN3C(C(C)C)=O)=O | 8F7D407101CDDE72_76E7B604EED746C8_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C5CCC4=NN=C(C3CC3)[N]4C5 | 039A6AB73483E74E_1C12448CF544F876_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(OCC(OC)=O)C=C3)=O | 26322547276F9C21_2D69B4467A3DD428_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3)OCC(OCC)=O)=O | A1EEA1ADF0BFA74A_294561686852E2A9_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CC)C=CS3)=O | 82010F4682F43021_220DC4AC54C9EADE_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CN4CC3=C(C=CC=C3)C4 | 01124430AA96D271_A2E545A6372CDAAD_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C=C3CCCC3 | 4A40D426877DE625_B557C26BD1C565DC_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=CC(=C3)C(OC)=O)=O | 51E7EDEFCD9B2871_A346E50C2F2D9B47_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(CCNCC3)OC4=CC=CC=C4)=O | 8F7FA53AF49510E4_E3026A61B7F3AD5D_6038_DP | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC[S](N(C)C)(=O)=O)=O | BA31D515C1508744_BE2AECD4766C790D_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3)CN(C)C)=O | 245866D857550BC3_CED488AB21E0574E_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCNC(C)C)=O | 125DFF46FB3BEE71_E760287B06854A4C_6038_DP | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CNC3CC3)=O | 171099CE5149C0DD_FADF9B03B7348E7B_6038_DP | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C([N]3C(=CC=C3C)C)C=CS4)=O | 9CEE0BFB5F52FB24_AF09709E70D8986E_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN(C)C3CC3)=O | 5C091D612756AA1A_739A553FE17C9DB8_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)N3CCN(CC3)C)=O | E3F564C1D84E1177_2D0A23FF17F5E122_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CSCC3=CC=NC=C3 | 0C7DAAE702FAD0F3_7EC3B231385EF189_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CSCC3=NC=CC=C3 | FB88B448FC575BC8_34571A6507C13C2A_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC(=C3CCCC3=C4)[S](=O)(=O)Cl | 7ACE786EF26E26F3_783BE324C017F681_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC4=C([N]3N=CC=C3N=C4C)C)=O | 629180CD5819E2F8_043A5485C33F98D0_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC(C3=CC=C(CCCC)C=C3)=O)=O | 3C5D2AB62A51EACD_A03B7E139D5117DB_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C(=C3)C)F)C)=O | 57FDC3AF1B441492_355FA061EF6ECF85_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CN(CCC3)C4=NC=CC=C4 | 5CE202D3402787D7_2771B454CBAF7A53_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCN3CCCCC3 | 4DF07C2D96E9FD9E_0224B347DCF8D6DF_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=CC(=C3)[S](C)(=O)=O)F)=O | B35B21C64A934833_318A8906B6EA1207_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC(C)C3=CC=C(C=C3)F)=O | D965C895C8825380_AAFB43562178D037_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C[N](N=C3C4=CC=NC=C4)C5=CC=CC=C5 | CFDBA698C9FFE314_1DF4DA7E83ECF4C1_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3N(CCC3)CC4=CC=CC=C4 | 310B5BE493621B21_8BA450139FC43935_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CCC3=NN=C[N]3C4 | 94ABAEEB16DB312E_95D566C761C0E2FC_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCOC3=C(C=C(C=C3)F)F | 7E490855F58BA159_797F0CF872557266_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN3C(CCC3C)C)=O | 81A7FB2ED683A365_260A764EF34CD48C_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NOC(C3)C4=CC=CC=C4 | 231E527EE70CC622_8DEE40B43CF681BA_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCCN(C(CCC)=O)C3)=O | C579008D75792D07_226BDFA9A27A391C_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C[N]3N=C(C)C(=C3C)C=NO)=O | 68ED987EFEB3B0D7_840DB092FA0FDBA9_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3=CC4=C(C=C3)C=CC=C4 | A7C2DDAA591DE519_BBB1BD449CB370BC_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN(CC)C3=CC=CC=C3)=O | 88FC09A2657E0B22_7E42C34F87CC2182_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)[N](N=N3)C4=CC(=CC=C4)C)=O | 753246A46C3AD339_BCDE6E65BC85EF45_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(N=C(N(C)C)S3)S4)=O | EF413CBAD533C6D9_4A4383CECAB74975_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCOC3=C(C=CC=C3)F | CC5799F8956EB964_74EABA1182C68C17_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CCC3=NN=C(C)[N]3C4)=O | EA0FC42E5A9259D6_87E780A7489F4DAA_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(N=CC=C3)SC4CCCC4 | 57332A5F600F9723_161DF2D52929BB02_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CSC4=NC=C[N]34 | E39658F8D093E723_E4FD60CCF569F366_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)COC3=CC=CC=C3)=O | E140644F9CC81C49_428F12E1CDAA836E_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[NH]C(=C3)C(N)=O)=O | F91303B5D12750AA_38D9D153E2BB4CFC_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CC3OCC)=O | 035D9518A7CBD9C2_0A5CBEE25DF68ADA_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(OCCN(C)C)C=CC=C3)=O | 62803736ABB6D139_A01A6C193BEE14B1_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC[N]3N=C(C)N=C3C)=O | 5350D7C6582D80E4_9164C86D986E92F0_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CN3CCCC3 | 545A14AB0C71B229_C95D9757FBA6F765_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=N[N](C=C3)C4=C(C=CC=C4)[N](=O)=O | B432CA0DD857E4EA_8472754E5FC16D17_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC(C)[N]3N=C(C)C=C3C)=O | BF93328BFD74D0AB_989D19D1B8AA471C_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)CN3CCCCC3)=O | C1AD15F865D124D9_79656DECF4678803_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CC)[N](N=C3)C)=O | E9401A30EE6A2BB9_7401D4C2869BC553_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=N[NH]3)C4=C([N](CCCC)N=C4C)C)=O | 8E623E0258D92CBB_00E6D483755D88C3_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C([N]3C=CN=C3SC)C=C4)=O | 135FDCBEBA1DAA5C_828241CE56DE84BC_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CC)[N](N=C3)C(C)(C)C)=O | EB12F77A4FC71137_FAE0AC25FCDDDA10_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(N=C3)NC(=O)NC4=O | 5EC457752F206337_B91A467949E63349_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C[N]3C=CN=C3CC)=O | E93B8B391E247B54_585A45FEEB64C464_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=N[NH]3)C4=C([N](N=C4C)C)C)=O | 798D86FB33E5EA72_3A4E9B872E71B10E_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC[N]3N=C(C)C(=C3C)C)=O | 13A494A0AF53CDD2_28FC8C55A8B77A8B_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC4=C(C)N=C3N(N=C(C)N3)C4=O)=O | 27686855D73FC5D6_8687D3655AAC6F8D_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)C[N]3C=NC4=C3C=CC=C4)=O | F5D77D83316C1238_03732B1E59B54DFD_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=N[NH]3)C4=CC=C(C)O4)=O | 282596AAD2F5E21D_5F55DEFAE75C94C6_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NSN=C3 | 5C98BF875C815416_F6C081B68CA24863_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C)O3)[S](=O)(=O)N4CCCC4)=O | 03682670EFDE6B69_4C8653AD7E8DCEBF_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=N[NH]3)C4=C([N](CC)N=C4C)C)=O | BB398A9A4B70E1A3_580FC0078F2A91C7_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=C(Br)[NH]3)Cl | CF74E7C1CE5A28B0_2A311DA7CCF61DF4_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=C(Cl)[NH]3)Br | BE963A6130583BCF_D91D8D22E19D92F0_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=N[N](C=C3)C4=CC=C(C=C4)[N](=O)=O | 8FD581F8F6D49618_066C59517CE52283_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=N3)C(OC)=O)=O | BEBC6AA5AA15EC31_829DD7E56AB8FC3A_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CN=NS3 | FF3196EB3E28416C_8DE7335F052D8EB6_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NC(=N3)SC)C4CC4)=O | 46884827F04968A3_0981CA8ED59D2B9F_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(COC3=CC=CC(=C3)[S](C)(=O)=O)=O | D7C42ADD3BAF15A5_C288740BF63E0E12_6038_UN | 28 |
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