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=CC(=C(C=C3)OCC=C)OC)=O | D79C5405F3C52432_02767FCA1750FB13_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3=C(C)NN(C3=O)C4=CC=CC=C4)=O | 84114B91E39034A8_4B0B108B9885C047_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=N[N](C(=N3)C4=CC=CS4)C5=CC=C(C=C5)F | 6CA69CA5CC683CAF_014B61B910314062_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C34CC(CN3)C4)=O | 743B79A4569650C0_1F26E7154DE0DE71_6038_DP | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3C=N[N](C3=NC(=C4)C5=CC=CC=C5)CC6=CC=CO6 | 393705DA027BA064_A57F149077386A2F_6038_UN | 37 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC5=C(N=C3)N(C4CC4)C(=O)NC5=O | 0464956A1AEBD406_CD43C90AE7828F0F_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CSCCC3=CC=CC=C3 | 55EB8E42FA0C777A_BACD364A4B0CFE8D_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(SC(C)C)C=C3)=O | 61A88BA9566D77AB_B785149E0C43DC13_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CSC4=NN=C(C3=CN=CC=C3)[N]4C5=CC=CC=C5 | 276572C248AD454C_1D6DFF8FF4E75A50_6038_UN | 35 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C([S](NC(C)C)(=O)=O)C=C3)=O | 0D4AD306CA81D3D3_F8A61E98B3D26F4A_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CN3C=CC=CC3=O | 072C19A65C16F8CE_28795FCB8427A6B9_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3C4=C(CCN3[S](C)(=O)=O)C=CC=C4)=O | 54BE36226EA9A1CF_5B2EB267996F164D_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC=C3)N[S](=O)(=O)C4=CC5=C(C=C4)OCCCO5 | 0E95B7929E89DFD7_A43FCA0F6EF91D85_6038_UN | 37 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CN(C3=CC=CC(=C3)CC)C(C4)=O)=O | A8A7A2AD316DEC60_7FC6EF4316F5EB14_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CCN(C3=NC=CC(=N3)OC)CC4)=O | E1AB5EBC7DA365D3_22499B61E32350A5_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=N[N](C3=CC=CC(=C3)C)C(=C4)C5=CC=C(C=C5)C6=CC=CC=C6)=O | 284BA4A884AF088C_6D8A28EA8FA4B3CA_6038_UN | 40 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCN(C(C(C)(C)C)=O)CC3)=O | CA3933AE5AE43322_18942006F862F367_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCC3=CC=C(OC)C=C3)=O | 795925C0B3E4E798_AD9FBC134F1339EF_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3CCNCC3)=O | C03F602EB955628A_4F12EC84CB7F89DA_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC4=C(C3=CC=C(C)C=C3)N=C(S4)C5=CN=CC=C5)=O | 3C0A37254A0E92B8_29003BCD64A43C8A_6038_UN | 35 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC=C3)[S](=O)(=O)N4CCOCC4 | 40242BE09906A891_099A2927F49F8341_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C[NH]N=C3C4=CC=CC=C4 | 12AEA56E0E3ECF02_D57A3BC547A76F78_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C[NH]C4=C3C=C(C(=C4)Br)Br | E792C495B9BA9AE4_27A02FCB29AED231_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C[N]3C(=NC4=C3C=CC=C4)CC5=CC=CC=C5 | 7FC35738200B3EC0_B5F3CD67A590D0E5_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCOC3=CC=C(C=C3)F | 8E67BB8680CB6CB7_D2778289C72A7493_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(C=C(OC)C=C3)[NH]4)=O | 0EB1FDA62B453D76_5A5C7690A9D9BBCD_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(C3=CC=CC(=C3)C)C=CC=C4)=O | EA46523D52C7F44E_2A86BC32EA36BC49_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(=CC3=CC(=CC=C3)OCC4=CC=CC=C4)C5=CC=CS5 | 5B307EE5D36C0B72_E71D69D201369A56_6038_UN | 37 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=C(C=C3)N4CCCCC4)[S](=O)(=O)N5CCCCC5 | 69A356CDC962045B_3172A5E5A5867CA9_6038_UN | 37 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CSC4=NC(=C[N]34)C)=O | 0004455355C53334_CD4578D560075781_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC(=C3)[N](=O)=O)F | 6DB95C856C054F42_B5811983BB7ADABD_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CN[S](=O)(=O)C3=CC=CS3 | 347AE4392B806D37_EFA57B23F6A6EA6C_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C=CC(=C3)[S](=O)(=O)NCC4=CC=CC=C4)=O | 65C29FF5A82A387E_AED5CA0A4423EF26_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCN(CC3)C(=O)CSC5=C4C=CC=CC4=NC=N5 | 09DE5A181C2323DA_8B6675666C9EE6FF_6038_UN | 36 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3)[S](NC(C)C4=CC=CC=C4)(=O)=O)=O | A4DDBFF1676A2098_96CA4F9174E536C2_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CSC3=NN=C([N]3CC)C4=CC=CS4)=O | C9E3326936872D3B_78C76C8965E6AAF7_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3OCCN(C3)CC4=CC=CC=C4 | 61D8DBB05CAAFA6D_06D5DBEEA4584A55_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC=C3)[S](=O)(=O)N4CCN(CC4)C5=CC=CC=C5 | 462A7DF81DC6B0B7_BF2C6FDAAC28DFA6_6038_UN | 37 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CSC3=NC=C[N]3C4=CC=C(OC)C=C4)=O | 3145410EB5C83AEB_A28CAF91FEB4BDC4_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=COC4=CC(=C(C(C)C)C=C34)C)=O | 62F50B5FFEEF1146_D50A00D2A47C7CF6_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C3=C([N](N=C3C)C)C)=O)=O | F634004CE270F951_9C376334104C9144_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC[N]3C=NC4=C3C=C(C(=C4)F)F | 1FAA88190D870BCD_0AD8E1B5671D9791_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CSC3=NC(=C(C(C)=O)C=C3C#N)C)=O | C66E93DCCAB7237D_30D92ABFF1EED77D_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCCN3C(=O)CSC3=S | 4255368F262474B7_268EC0231A09F1FF_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CN(C)C(C3)=O)=O | 1C0128B5A8E1A42E_EFC8F3765464142E_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CN(CC3CC3)C(=O)C4 | 83030B1D71ABEE2B_1EE2E6C0FCAC9B4D_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN4C(C3=C(N=C[N]3C)N(C4=O)C)=O)=O | B466598BD010D5B6_B5864BD5CE9F659B_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCCN3C(C(C)(C)C)=O)=O | AC817ACEA244C625_833AFE1E76814279_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C(=C3)[S](=O)(=O)Cl)C)C)=O | 27AE2EA0604C4320_911C98347ACA5557_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C4=C(S3)N=C(NC4=O)CC5=CC=CC=C5)=O | 5726F955C9B051E2_6039BAFBCF9E537A_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCC(C)CC3)=O | CFAE45B07A476FF4_A9F74E0A8F516C94_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)[S](=O)(=O)NCC=C | 18B8F8C9319AF42E_F39447E9F6C3B79E_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=NN(CC3=CC=CC=C3)C(=O)C5=C4C=CC=C5 | 59D83FD00B7BB505_0BD011E00891EC6B_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=C(S3)N4CCOCC4)C5=CC=CC=C5 | 43982A259AFA92E2_79FE65CEA3BA55A0_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C[NH]C=C3 | 83DD79214891FAB4_A8CB1804B68FEF9E_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(N(C)C=C3)=O)=O | 86DD06C9DA3FBFBE_E71E600D4355039C_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CN3CCC[S]3(=O)=O | D41A93715CB50888_E54A829F7542F87B_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3C=CC=CC3=NC5=C4CCC5=CC6=CC=CS6 | B1645F7914461AFE_9C8E55C194C02ACB_6038_UN | 35 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC=C3)[S](=O)(=O)N4CCC5=C4C=CC=C5 | 789F13FB270E9B4E_D6559E68B531F40D_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C=C3)OC)[S](NC)(=O)=O)=O | 1F3774980AD6DFB9_37D84F42E74EB825_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCN(C3)C4=N[S](=O)(=O)C5=C4C=CC=C5 | AD630A0C5C7B9789_C08EB86C5AA61187_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=C[N](N=C3C4=CC=C(C=C4)[N](=O)=O)C5=CC=CC=C5 | 4456131F6208788B_4ADD5E7575321D4E_6038_UN | 37 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CN5C=NC3=C(C=C(S3)C4=CC=CC=C4)C5=O | 5E861553D22859A8_6C9E7051AFFC1DB5_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC4=NC3=C(N=CC=C3)[NH]4 | 17B5490FC492FC43_D98D69F17452FA90_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CN=C3N(C(N(C(C3=C4CC)=O)C)=O)C)=O | 2E183480346F314B_F86B8A4EF2BDB0A5_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCC4=C3C=N[NH]4 | BAEBF9B7B1DB2FF2_9ABC1A00B27A69E2_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CN3C=CC(=O)C(=C3)[N](=O)=O | 7DFD889D4AA1A19A_3D0C269B17E94A87_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CO3)C4=CC=C(C=C4)F | 0FCC40A419BAD821_A2D7F74AB2048D4A_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN=C3N=C(C)NC4=C3C=C(S4)C5=CC=CC=C5)=O | E248014BC486FF23_D83A7A15B8797A84_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C([N](CCC(C)C)N=C3)C)=O | DBF10356BBBB46AA_FB8315C2CFA67215_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(OCCC(C)C)C)=O | 57BDE57A27946096_311125FC21D5E686_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC4(C3)CC(=O)C4 | E41DFAA57866E873_3C01B6106740EF84_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C[S](C)(=O)=O)=O | 11D202D32D25C7C6_4C24C57314513D83_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CSC3=NN=C(C)[N]3C4=C(C=CC(=C4)C)C)=O | E320AB95D55248BC_EB3A1255F5AF9E8E_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C[S](=O)(=O)CCCC3=CC=CC=C3 | F1AC99C1882B2CC0_9E18C24A19D9BAE6_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=C(C(=C3)F)F)[S](=O)(=O)Cl | B6C88FDA1AABC300_4396D1B16E0F5CBE_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCCC(C)(C)C3)=O | 70DF32DC8A7E3A25_44D6BDCDC8731408_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC=C3)[S](=O)(=O)NCC4=CC=CS4 | 6785267B91151221_6481B6C74092303C_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C=C3)F)[S](N(CC)CC)(=O)=O)=O | 4A53411DA481C207_0C390CBE2FAD6F44_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCN([S](C3=CC=C(OC)C=C3)(=O)=O)C)=O | A27FAF008D5FBA3E_640F5A10D240D905_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCN4C=NC3=C(C=CS3)C4=O | AD8D9FA7E5BDB716_366385F294FA9746_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NC4=C3C(=NO4)C)C5=C(C)SC(=C5)C)=O | B9C5037EB4F1367C_018381122264A146_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC3=C(C(=CC=C3)[N](=O)=O)[NH]4 | 897B028B556325E7_C4A7EF7D33094973_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3)C(OC)=O)=O | DEA0583E186BCE71_1F27D8E1F9715388_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=C(C)S3)=O | F41C1128BAABC3C0_2833DFC6B988C562_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C3C=CC=C[N]3C(=N4)SC)=O | EA49B243CE188B5A_70CBA3C666A821BD_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCN(C3=O)C4=CC(=C(C=C4)F)F | D5D2DD9F0EAB2F61_91459CAC3E0D73F7_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C(=CC(=C3)[S](=O)(=O)Cl)Cl)Cl | AB3139F09CA86CC2_6C0C7FD469B3111D_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C4=C(OC3=O)C=CC=C4)=O | 209D026AFE8A65D3_69B53FF7C4DFCE73_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=N[NH]3)C4=CC(=C(OC)C=C4)OC)=O | 0E85698195BEB357_B6270EACF9ACB85D_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C(=NC=C3)Cl)F | 96C2125EEBABB040_28F28F43C283F099_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=C(C=C3)Cl)Br | 356510F56E6841F5_95D168F4588BD5D6_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C(C)C)C(=C([NH]3)C)C(=O)C)=O | 9DC9204DB775D0D5_12DA38B130051E43_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3COCCN3C(C)=O)=O | 3737A11BD09AE3C9_D4A0BEAA88D238D0_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C[N]3CC4=CC=CC=C4 | 86507CDC0A37A517_3C27565AEAAEB243_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCCN3C(=O)OCC4=CC=CC=C4 | FE79BD294E127371_D228E6AA08043663_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C3=C(C)C=CC=C3)(C)C)=O | FA7818743AD848E1_87A959E7A2D3F675_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C([S](N3C(CCCC3C)C)(=O)=O)C=CS4)=O | F5F459FB8195EB77_A2EC1F9605BF372C_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[N](C)N=C3C4CCCCC4)=O | BC6F3003527689BD_0DE488592F1C920C_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CNCCOC)=O | BC0AF586766947F8_2E5D75531C8243EA_6038_DP | 22 |
Subsets and Splits
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