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)C34N(CCC3)CCCC4 | C7D342D5517EB8A1_917C40ED0581D7BD_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CSC(=N3)C4COCC4 | 1A51DF1E3C7A27FB_5FE0A1FD157CD8E3_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C=CC4=CC=C([S](NC3=CC=CC(=C3)[S](N)(=O)=O)(=O)=O)C=C4)=O | FE2AFD24605602A1_B99374020A1E7B77_6038_UN | 40 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3CC4(CN3)CCOCC4)=O | D9E24D7464DC6A74_985C23039E92A5EA_6038_DP | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC(=O)CS3 | 40674F15BDB593B3_BADC3DA145F44CD8_6038_UN | 24 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@H]3NCC[C@@H](CC)C3)=O | 0F3AED5829CB0821_BBB90AA5C5C4FBEC_6038_DP | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3(CCNCC3)CC#C)=O | 5677DB124F8F4393_8787856F1662676B_6038_DP | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=CC(=N3)C)C)=O | 797A02472B90D5DB_3EF9AF92E931E11D_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C6CCN(C(=O)OCC4C3=C(C=CC=C3)C5=C4C=CC=C5)C7=C6C=CC=C7 | 3BB208BA6F44A014_6B0F924F10063920_6038_UN | 45 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3C[C@H](C3)[N]4N=NC=C4 | 904DC756BF8A9976_29ED9A7A369E0C87_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CC3CCNC4(C3)CC4)=O | EF2E5782E5640D25_69928FB319C2391F_6038_DP | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3CC[S](CN3)(=O)=O)=O | 8742A12CCC907F46_81F7135BA49024F0_6038_DP | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4C3(CNC3)[S](CC4)(=O)=O)=O | A0A1381DA2DFA702_A2CB2341A6ECA0AC_6038_DP | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CSC(=N3)CCCC)=O | 63637D97AC5C4BE8_652642812B0E9D5B_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=CN=C(N)C=C3)=O | 6F46580C037890A1_83932A2B92EF11B6_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(C(OC)=O)C=CC=C3S4)=O | ECE004F06A4B256C_ADC40AAC37567EFB_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4=NC3=C(CC)C=CC=C3C=C4)=O | 98CDF20BF8750AC4_B1871435FADE9543_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CC(C)(C)CC=C)=O | D001BA90677B820E_0768029ED2EA02F2_6038_UN | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3C[C@H](O)C3)=O | 905922AD8BB021D5_513454256BFCF41F_6038_DP | 23 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CCC(O)=O)C=CC=N3)=O | 57B457F753A79FA8_E4BAFA3ACFA4A5BF_6038_DP | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(C(=CS3)C(OC)=O)S4)=O | 1423CD4E24CBAE1E_A1C8C38EC1B132C7_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4=C[N](CC3OCCNC3)N=N4)=O | 4CDEC7FF859F5363_D5AF2A9BC6FEA26A_6038_DP | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C(F)[N]3C=CC=N3 | 90BFBCF2641A427B_467B2C5B063AC1B1_6038_UN | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CSC4=NN=C(C3=CC=C(C)C=C3)[NH]4)=O | D991B73033C8BB13_925658D4EE656CBC_6038_UN | 32 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CC3)C4=CC=C(C=C4)[N](=O)=O | 90F937B0CF6423CF_0DE72B34D32F41DE_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCCN3C(=O)CCC3=O | E6D376E987D5F747_CB9C3DAF0D482216_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(C)=CC3=CC=CS3)=O | B045ECC08A4C8134_BB6F65CAFBAF6265_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C[C@H](C)C3=CC4=C(C=C3)OCO4)=O | DFD6E4CDF6592374_2F6BAD14F758A04B_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C[N](C=N3)C4=NC(=NS4)C5CC5 | 96E726FC4942C78B_1356C6ADF6FB355F_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CC(CC)OC)=O | 2B316A6A9C4EBFC2_9D53538D38CBDFF1_6038_UN | 24 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(C)CC3=C(C=C(C=C3)F)F)=O | 0F5505F92C8A0C85_40B9EC15C793DB36_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=CC(=C3)C(C)C)OCC4=CC=CC=C4)=O | 55427CC9BE21D789_C161631A644F23EA_6038_UN | 35 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C(=CC=C3F)Br)Cl | 557EC7AA31EEB405_CD477992BA2EDFE3_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3C[C@H]3C(C)C)=O | F2B3AC150C488FB3_FDEB75B807F6002E_6038_UN | 24 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NO3)C4=CC=CC(=C4)C)=O | 539D741C1F28AAE9_22998D2D673A06F0_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C[N]3N=C(C)N=C3)=O | 3C37B4CC104A5D04_3F2A14A14AF9EDD7_6038_UN | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CC4=NC3=C(N=C(N(C)C)C=C3)[NH]4)=O | E418CD2F382CC14F_636BBB26F907FBA9_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@@H](C)C3=CC4=C(C=C3)OCO4)=O | BE1653F3995DB0EE_5E3FFAC8945AF7C1_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C4=C([NH]3)C=C(C=C4C)C)=O | 37832E9D0206C01E_6DBCAD24719EF346_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4(CC3=C(C)C=C(C=C3)F)CC4)=O | 502AEC43955712ED_539D9BF7AF92E981_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(ON)CC3=CC=CC=C3)=O | B0C5DC4139DC4AB5_05AFC121BB323DD4_6038_DP | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C(=O)CC3=CSC=C3 | 1D5EE7EF1E12B3EF_DAC1BE4234E61541_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3[C@H](N(CCOC)C(C3)=O)C4=NC=C[N]4C)=O | 3573AE85101415DA_DD712A8D21603E2B_6038_UN | 34 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NO[C@@H]4CN(C[C@H]34)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | 2FD0D7481ED7CD0F_CC916C39D4AF64A1_6038_UN | 43 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4=C(C3=C(C=CC(=C3)CC)[NH]4)C)=O | EC7755EF8FC728AB_60DE7A90B8061466_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C=CC4=C(OCC)N=C3C=CC=CC3=C4)=O | EC80306174A2A3A8_15A306EB32277298_6038_UN | 33 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CON=C3C4CC4C)=O | 559824D28411ECA6_DA274624FE745D1B_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C=CC4=C(OCCC)N=C3C=CC=CC3=C4)=O | 241E53F7779600CF_EBDE501252CD56E0_6038_UN | 34 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(ON)CC3=CC=CC=C3)=O | B0C5DC4139DC4AB5_D0E4B89622160A2A_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(F)CCCOC3 | 4BAA9E59FB15BC67_03DE0EA4EC0EDE31_6038_UN | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(C3=CSC(=N3)C)=O)=O | 8EDE28949989F289_121E30ADE314E3DE_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3CC(C)N3)=O | 4DC70D5C80B3F988_D1ED604CB7C07C13_6038_DP | 23 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(CC3=CC(=CC(=C3)C)C)=O)=O | B002A9E9CB7D56E0_AC2920BF7DCC5600_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4CCC3=NC(=C[N]3C4)C)=O | 1A86FE8BA37D7213_08CB65D9F1759DB9_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3)[N]4C=C(C)C=N4)=O | 827B266ABE126356_5C876BA74D501A2C_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(CCCCC)N(CC)C(=O)OCC4C3=C(C=CC=C3)C5=C4C=CC=C5)=O | F2DD46BFD451023C_1CE0F39D3AF333DC_6038_UN | 44 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3CCC[C@@H]3C4=CC=C(C=C4)F | E69490AF4DEE16FE_22DEE8A2C27A4731_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C34CC(C3)CO4 | CCB103EA85724ED5_373205C047D2C349_6038_UN | 24 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCC4=CC=N[N]34 | B78FEA256C6DA3AA_E95CC6952D2A4EA3_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(N(C(C)C)C=C3)=O)=O | 9ABD2FB92E587692_869E1543435F6E5D_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C34CC3CCNCC4)=O | 88A773543611F101_C354BEBDBF2CD495_6038_DP | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CCC3=C(C(OC)=O)N=CC=C3)=O | 19E33E75DAE7B72F_8BF9A1579D859DCA_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC3=NNC(N3C=C4)=O | 15DC33423A9D770E_7F8D6D71E2A6353C_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)C4=NNC(=O)O4 | C5D98C89FFC963D8_17E403508FCC0D11_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4(CC3=CC=C(C=C3)F)CCCC4 | 409910B1B55A990B_AB73F68DA0815C3A_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NOC(=C3)CN4CC(CCC4)N=[N]#N | 0C2A6B0121F8533A_BF0DA052C1DD57E9_6038_UN | 33 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4[C@@H]3CCCC[C@@H]3CN4C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | BD5E3386EF6890E9_8C5A60DE6856B345_6038_UN | 44 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3CCC4(CN3)CCC4)=O | A9E45122944ECE20_337F7E5563F2299B_6038_DP | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C34N(C)CC(C3)C4)=O | D001CD7C96C698A2_C173BC72D58D7A54_6038_UN | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C[C@@H]3C[C@@H](F)CN3C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6 | EE5A30B5722FD07C_87A38C27F57E6ED7_6038_UN | 42 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CN(C)C3=C(C=C(C=C3)C#N)F)=O | 973C44E1B275B33D_EA446861929CBFFE_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CC3NC4=C(CC3)C=CC=C4)=O | 5696071396231980_596D7952FFDC0C8C_6038_DP | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4=C(C3=C(C=CC(=C3)OCC)[NH]4)C)=O | DF5DA15AF0009C6C_160DB507688E9B42_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=NC=C(OC)C=C3)=O | 3418881AF3C64216_234A2E398D6B4827_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C[N]3C=NC=C3C(OC)=O)=O | 50BE28D90A4185C6_EC15F60A742F504D_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)COCC#C | 942B8BDA6643A3EC_CDEE43DB2776FDF6_6038_UN | 23 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CC=C)CC=CC3 | 876E9FEC86C5F853_E228708293A0CFC2_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=N[N](C)C4=C3C=C(C=C4)F)=O | B9C7C67DB23C6D19_2A90858FBDD8A6B9_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3(CCCN(C(C)(C)C)[S]3(=O)=O)C)=O | 3B753E5C0A9177D6_43BAA76A33B13673_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3[C@H](N(CC)C(C3)=O)C4=NC=C[N]4CC)=O | 2B14075C79C2E774_A5895E601547953A_6038_UN | 33 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=C(C)N=CC=C3)=O | A268D30C94D0CF56_0CB5B9D9216BACC4_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(C(C3=C(C=C(C)C=C3)C)Br)Br)=O | 1661E72B09D649E6_0A7488B43218DA70_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C34CCCC3CC(=O)CC4 | B4E82A937902BC82_EAC28FDCCC350FF4_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C=CC4=C(OC)N=C3C=CC=CC3=C4)=O | 6A8C90C78503C605_3FB1F0D3FD6E014F_6038_UN | 32 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C5CCC4=NN=C(C3=CC=C(C=C3)F)[N]4C5 | B51C13CB1813850E_C25DEE52E0E8BDE0_6038_UN | 34 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)COC3=CC(=CC=C3)[N]4C=NN=C4 | 5D2427A3CDAC348B_41F48D9F92DF38F7_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC4(C3)CCCO4 | BB8F0A833807C843_B0E286E56706D964_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(C)(C)CC3=CC(=C(C=C3)Br)F)=O | 60B636AE83E13595_C4897B31479C5F4F_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=N[NH]C(=C3)C4CCCN4)=O | 798EB5F6D0F5B900_CB6A91679FA66725_6038_DP | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=N[N]3C)C4CCCN4)=O | 8093752CB8B9AF43_D677D1905E5716A9_6038_DP | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(CC)O3)[S](=O)(=O)Cl)=O | 682710719AF4A969_8A5543F76F781A6C_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CC)C=C(C=C3OC)OC)=O | AC9C1823EBA620F1_5504FCE7838F34CF_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(OC)C(C=CO3)=O)=O | 0260279B135A4F7C_7B392D53320658BD_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3(N(C)CCC3)C)=O | C9DCDF06D7FB0AC0_4A3582A5E3391144_6038_UN | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CCC3=C(C)NN(C3=O)C4=CC=C(C=C4)F)=O | 77DAC16FA930B6FA_6BD84E1E59F32D47_6038_UN | 34 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC4=C(N=C3)SC(=N4)C)=O | 03D5CDE61C164636_CAB5C5344AC1751F_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CSC(=N3)CC[P](C)(=O)C)=O | 0C7768C070DC1405_70847BC635AC4B1C_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C(C)=O)C=C3)F)=O | 4C2F47CB0588F632_5685AF75AEDC9045_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3C=CC(=CC3=CC=C4)F | 71C389198FFD590B_087FC5B7E62C3BF1_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(N=C(OC)N=C3)C)=O | 03DF5B66A08EE504_07EAC4F6697193A7_6038_UN | 27 |
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