smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(CCN(C(C)=O)CC3)C)=O | 7CECDA07805DF948_DF281506147BD4C3_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC4=C(C=C3)CNCC4)=O | ABAD816CCF79AAB7_4024EA9E7F5F1B47_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)SC3=CC=C(C=C3)F)=O | 0A601658BC7F1418_12FF2F310D17C255_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(CN=[N]#N)O3 | 9C4BD1D2C398BBCB_F2A2A7BCAA44EF23_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(N(C)C=C3Br)=O)=O | DA25085644A5CCFB_69648B905FAD68F7_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@]34C[C@H]3CCCN4C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | CAEF0EB7C2417D24_D28C060828AE5755_6038_UN | 40 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(CCNC3)C=C4F)=O | 4D6DF67D44615AF3_D52EAE92C4B30DFF_6038_DP | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C#CC3=C(C=CC=C3F)F | D6AD28721DDF6AA5_331A8318111FD347_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C3C=CC=C[N]3N=C4C)=O | B8FA121711BD4DF7_2FD3E52195C1B94A_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=NC=C(C3=CC=CC(=C3)OC)C=N4)=O | 06422293218B3510_38A74C92AD4A5DD0_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=C[NH]C4=C3C=CC(=C4)OCC5=CC=CC=C5 | FD7F0F53DD02BB22_F2CCDBA4059808DE_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(C=C3)C(=O)CC4 | C272FB344F278A94_D39D96165B9E841B_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCN(C(C3)C4CCCO4)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | 8109EDFC5408BBEA_C3C73B73A9ED4FC0_6038_UN | 44 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3CCC4=C3C=CC=C4 | 1D7E614E6841FA71_8FF5263430AE0822_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCNO3)=O | ED561B4C5A1FA5AC_A681BAAF4E4A6646_6038_DP | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CC3)C4CCCCO4 | E39FB0B76EEBA7BF_8B51CB74AFC5FDC0_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC6CCN(C(=O)OCC4C3=C(C=CC=C3)C5=C4C=CC=C5)C7=C6C=CC=C7 | E721A0FAF9751879_EDFE4797D0F87816_6038_UN | 44 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=NC4=C3C=CC(=C4)OC)=O | CA3B410A242D6B33_7E12A2AAA4D833DA_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC[N]3C=C([S](N)(=O)=O)C=N3)=O | 80A86ED15AD50156_17784927EE75A60D_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC=C | 38F2A04BCA40F016_EC74797D9EF0A647_6038_UN | 20 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=C(C)[N]3C4=CC=CC=C4)=O | 91CC96E9E5BFEC9F_9D47A382C4963464_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(OC)N=C3C=CC=CC3=C4)=O | 623BAF955DDBAC87_5A0E00E34B2EDF26_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NC4=C3C=C(C)C=C4)C5=CC=CS5)=O | 218E53F6B1C0700A_933EAEC91C28A67D_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(OCCNC3)C(=O)O)=O | 4A338F7BDD75C227_C3E9255C58742514_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CCCC3)[N]4C=CC=C4 | C65D7453CC5CE7DE_1AF82DA901B2BBC0_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(C)C=CC=C3O4)=O | 9E3CD9427860EA22_A5B9B263A007DE0D_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CC=CC4=NSN=C34 | 7A66830E25BCA8D2_7F1E64CFCC29D628_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(SN=C3OC)OC)=O | 9F3F3F4A0EE87C3C_A846499470810AB8_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(C3(C)CC3)C=CC=C4)=O | F3692E6E6DBD8C4C_655B3442B735DB39_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]4[C@H](C3=CC=C(C)C=C3)CN(C4)CC5=CC=CC=C5)=O | 1089B84E58051BB4_4DDBFB4191751FA3_6038_UN | 35 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3CCCN3C(C4=CC=CC(=C4)C)=O)=O | E2618F156670C65D_52F2001AA7257A35_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)[N](C(=C3)C)C4=C[N](N=C4)C)=O | 8EC9DEB7DAFC36BB_1031EB8C6B80302D_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C4=C([NH]3)C=CC(=C4)F)=O | A1A8F2ADDAEECC57_69A261F9DC73D22C_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3=NC=C(C=N3)F | B2DD611EA689A609_A0666B6B2B4522C7_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C4=C([NH]3)C(=CC=C4)C)=O | 210A1BE885B8009C_8B9628A696931A34_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C(=C(C=C3F)F)F)F | 2C5FE04BDF6F68FE_3DB4572242C8C386_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CC=C)CC3 | 69652DD44FA39D85_929AE39C93C18DAB_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCN3C4CC[S](=O)(=O)C4 | EF503506C44E3524_FABD16C985B43C9A_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3[C@H](N(C)C(CO3)=O)C4=CC=N[N]4C)=O | 8C87E5729FEAB57C_1966169E20B91084_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC=C(N=C3)N4CCCCC4 | EB1EE119531F8C85_5F11C728CE94B110_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3)[S](CC#CC)(=O)=O)=O | 0284F61BCE8DC0CD_B9F35200724EA8E8_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CCCNC3)=O | 46CA0834C9E517A3_5A1E7FAD2702B378_6038_DP | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=N[N]3C=CC=C(C)C3=C4)=O | 2A21D8FA7B8B7866_EBF9A37A46FE3470_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3=NC=C4C(=C3)C5=C([NH]4)C=CC=C5 | A4042834ED9615F3_7E01B3E10B57B1C3_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=C(Br)S3)Br | 358CA7ABE8C64D48_B078304ED7D231B4_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3(C)CC3)=O | 13EAA1C5B3F5C49D_10BE3C7DEBDB7A82_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3=C(C)N[S](N=C3C)(=O)=O)=O | 8F02549EDD6D35F1_214A4C1E0A57FC64_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3=C(C)N=C(O3)C(C)(C)C)=O | 682895600EA9DA4C_6BE70C9FECB9435E_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C(C3=CC=N[N]3C)C=C4)=O | 5BC3F0BA607DA953_0150EB310147CB56_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C(C)N[S](N=C3C)(=O)=O)=O | 01BF279F628C2285_704980913C90E58C_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NN(CC)C(C3)=O)=O | 24FBD0E2C9205731_2AD4F44905F6F090_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCN(CCOC)C(=O)OCC4C3=C(C=CC=C3)C5=C4C=CC=C5)=O | D47D70FB1C41C8BC_94911BEBB373BAC6_6038_UN | 40 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=C[S](C)(=O)=O)=O | 8EDBCD466198BA80_D4DD21E542776D55_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=C[NH]3)C4=CC=CO4 | A89B211EAC73839F_5F8E90A5A54317F5_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=COCC)=O | B338BF72B50ECAEC_94681829B0CC7E4B_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3CCCC3=CN=C4 | D5ADBC6A0FB66B82_535386AFD2BC305A_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC3C4=CC(=CC=C4)[N](=O)=O | 68BAFE905EA3FA4E_EB1CEFF474D661E3_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(OCC)C=CC(=C3)[S](=O)(=O)F)=O | 73C74FAD6181231B_D042DA3CE4CB969D_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C#CC3CC(=O)C3 | 6F30F123D3821579_CA6FEDCF6079B072_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC3=CC(=CC=C3)F | F0EA99078AF79925_3E50329E6EA0DEDF_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCCN(CC(O)=O)C3=O)=O | 95FEA0883EC4780B_310FC6B8D9A31812_6038_DP | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=N[N]3CCCCC(C3=C4)=O | D6176A91C5065CD2_E7A1234C819E7E82_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3C)C(OC)=O)=O | 7519642C4D08BAE1_2B68CA411A4D13EE_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C([NH]N=N3)C4CCCN4C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | F763765FFC8ED507_3EBCCA632411CD39_6038_UN | 43 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(C3=C[N](C)N=C3)C=CC=C4)=O | B6E2054F6ECFFC07_87A2D2743DF7FBA4_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3CN(CC3=CC=C4)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | AD0438764FA8D34A_16910ACB8ABD14DC_6038_UN | 42 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C[N](N=N3)C4CN(C4)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | 9ADBA977D64380A2_B7BB8FD74E9A4A84_6038_UN | 42 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=NO3)C4CCN(CC4)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | 0FB9DBBFC6762199_5106A795D09F1F41_6038_UN | 44 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=N[N]3CCN(C)[S](C3=C4)(=O)=O)=O | 5C4834F800F92CBC_EFAA5D4B5CD7E26E_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)N=CN=C3C)=O | 9A93674CEC6B7065_98EACB8516B312B9_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC3=NC=N[N]3C=C4 | 036C6C143101D5F1_CE97F8190CE1E3F1_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CCC)C=CC=C3)=O | B41664AEFB67E881_F04C4CBB1CCCB40C_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=C(N=C3)F)F | 1BBA5560885574CB_51121014C4E6491D_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C(C3(C)CC3)C=C4)=O | 2E34FE6163C8AAF2_349BC36A298ED384_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CSN=C3C4=CC=CC=C4 | 2BCD5A80F88109E7_1BBB9CDE282F08BE_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[NH]C(=N3)C4CCN(C)CC4)=O | 728EDF152256D5CB_FC0E3C1F390D6070_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC3=C(CCCC3=O)O4 | 0CB69C0AF41B6C3C_FB5F71C0F7C66635_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=NC4=CC(=N[N]34)C)=O | 54F91F68A2284984_69FB17E971BBCB0A_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4[N]3N=NC=C3CCC4 | 1618D24699D800CA_408F9F6CBC973EE9_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C(C=C(OC)C=C3)C)=O | D612FE5022181D97_EF927B6A56B61F86_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(OC)C=C(C=C3)C#N)=O | 474228F078B38570_BE5F10B4AB8635ED_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=CC(=N3)C)=O | 534D32D1C037C25F_5E0153E57F9D99B3_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=C(CC(C)(C)C)S3)=O | A118A31C1AD590FA_E65570130CC722E2_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC4CCC(C3)O4 | 879F8D76AE74CBDB_687FBD3868C68897_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)COC3CCCCCC3 | FAACDD415545766B_0E8935AE629CA7F4_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(C=C3)SC=N4 | 49AAE70DACE00580_51E217999015089B_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4C3=C[NH]N=C3CN4)=O | FD643A5047A24A00_B0242E39341FB230_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CC3CC3CC4C)=O | 598874E3A23D1F20_B5A3BA8935B9B32F_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CCC3=NC(=N[N]3C4)C)=O | 93558CC381B7CE93_5DA194B3921D1630_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C#CC3CCCCC3 | 1179A506B7F4DEC1_36939574C8FB46A0_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C#CC3CCCO3 | E0589AF94E826F4B_57E8F2F6554879E6_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C#CC3=NC=C(C=C3)F | ADE62EEE307962C0_9520CFA91CB7F5B4_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C#CC3CCCCO3 | 71DDC68B4780F1BF_08CFD365B73773E8_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(COC)[NH]N=N3)=O | 677E92C40B02059E_D584FC3B6DA4FEDD_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC(CC)C3CC3)=O | 0EFEFBF9BF72441B_16734E929E90F497_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3COC4=C3C=C(C=C4)F | A184C9CDECB89B23_C31DFA230DD5B2E0_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3=CC(=N[NH]3)C)=O | CFDAD4C97BFD28B1_ADCABFC3BA7A9464_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(=CC3=CC=CO3)C#N | 6341B75A69D20BC6_544C079D7518EA17_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(N(C)C)C=CC=C3S4)=O | 7A26D44E1EA5DCC2_9C26F0C9DEA62E76_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=N[N](C)N=C3)=O | A2E8A5DE51EE21E5_CA780AA5F6ADDD96_6038_UN | 23 |
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