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(CC3NCCNC3)=O | DDBF1E43EF029499_8E8F15AEEAEA6457_6038_DP | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)C4=CC=C(C=C4)F | 779B3F0B6B70ECAA_CF9C17D33CDB8EC8_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NO[C@H]4[C@@H]3CCC4 | 4FFC82A3B643428E_0CFE0E19BFE1ABC6_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=COC(=N3)CCOCC)=O | DBBA95FA0A28F0A2_AB6C645CF94DB64C_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3C[C@@H]([S](C)(=N)=O)C3)=O | ECE90639F1840FBC_AA3A328C7F8CA63A_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CCCCCN3CCSC(C)(C3)C)=O | 5B20039A39989F68_4A2E3C701DDA9FEC_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@H]3[C@@H](C(OC)=O)[C@@H]4CC[C@H]3N4)=O | D90F999835F83EC4_D105C71BD5CF62B2_6038_DP | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=N[N](C)C4=C3CCNC4)=O | 8C31B48BF0B61374_C247D0B0BBCA0179_6038_DP | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3(CCCN3C(C)=O)C)=O | B2838F66F45CDCF2_48C8EB796AA722C9_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CC3=C[N](CC)N=N3)=O | C36A4067316160F6_19DAE2DB0168AC65_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3C[C@H]3C4=C(C=C(C=C4)F)F | D0A6C131CB1DC399_19DF31FBCB7C023F_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C[N]4C3=NC=C4C)=O | 0792611E7AE763E4_2BA91A1B0742EAE5_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@H]4[C@@H]3CC[C@@H](N3)C4)=O | 82466A3CC0AC3A8B_B3FF2295BE32184D_6038_DP | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(N=CC(=C3)C)C)=O | F74380ADC5FC7AA2_85F830F095689774_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(C(C)(C)C)C3=CC=CC=C3)=O | E7445B592D20F343_ACA78AD04902CF37_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=C(C=C3)[N](=O)=O)C#N | 657F08E6E77C8AD3_B183D8A2D18366BD_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=N[NH]3)C4=CC=NC=C4 | 25F665CA3159ED6F_BAFEBD7CD8EAE227_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CC3=CCNCC3)=O | 09F4A07839A6AF0F_9DAF29A8C7946083_6038_DP | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=NC=C3)[N]4N=CC=C4 | 5F65B1CAB96BFD9D_178FF6BBD48FC625_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3CC(C3)[N]4C=NN=C4 | B460D54254827F1D_37F8B4D32BF9C367_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3CC[Si](C)(C)C3)=O | 7B20972B72058020_D59FE60095FFCBE1_6038_UN | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(COC)OC3=CC(=CC(=C3)F)F)=O | 4B7BEDDC642E1F43_A063A8FF61C323F3_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C([NH]C=C3)C4=CC=CC=C4 | 46E347DACF33FA6C_D8A2EF084D26EE30_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CN(C(C=C3)=O)C4=CC=CC=C4 | B4F20362421B7F17_B1A4DB3928DD5504_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C#CC3=C[N](C)N=C3)=O | F10CAEA63B7E5660_497B5FBDE8551BE4_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C4[N]3CCNC45COC5)=O | 05B035D44309E310_C5BA6B60FC2CB9EB_6038_DP | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CC3OCC(C)(C)OC3)=O | F792918F755131C4_FCE12178805BA72D_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=NC(=C(C(=N3)C)C)N4C[C@H](N(C)C)CC4)=O | B011C9C66F410C07_6756F4412440C18F_6038_UN | 34 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3=NN=C(O3)C4=CC=NC=C4 | DBFB35042BA21D20_FF81F215E5766867_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C(=N[N]3C)C4=CC=CC=C4)C#N)=O | 8CAD716CA5EA47FB_1CBC4409601B3043_6038_UN | 32 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(C)(C)C3=CC(=C(C=C3)C#N)F)=O | E92660D6EDC916DB_77DB797C865FE28F_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC4=C(C=C3)CNCCC4)=O | 102F4C240F9862EF_E406FCD471991D15_6038_DP | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3C[C@@H]4CC[C@H](C3)C4=O | B9D74D9E4E384231_E7FEDCA04F40887D_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC=C(O3)C4CC4 | B9612D664AC68B3A_8C1ED3BD95B4D3DF_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C[N]3CCSCC3=C4 | 4C9A0E2FDF117DE8_17EBECE3B2B7253A_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC=C3)CC(=O)C4CC4 | 36F57285660F5AB3_2A9CC036407127F1_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(C(=CS3)C)[NH]4)=O | 3148F583D9EDC302_D40F786431927068_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CC3(OC)CCCC3)=O | 74A5E2F1308B260D_5C30998D0CDC4746_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3N(C(C)(COC3)C)CC4=CC=CC=C4)=O | 4DEF73FBADC1EAA5_6CFBCFDC23C5921C_6038_UN | 33 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3CCOC3=O | B80687326F60BA7A_44521F41A25F9B7A_6038_UN | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(C)CC3CC3)=O | 3AF53AC7F7DAF679_8128A502F09E6A15_6038_UN | 24 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C(=O)C3=C[NH]C4=C3C=CC=C4 | 77E9F8CD3AB94188_0FF923B971EE2A6D_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3CCCCN3C(C=C4)=O | FD5BB9D02E3A691A_942BCE0FFF98E903_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CN=C4C(=CC=C[N]34)F | 7952138BFCC4399D_C418274515752CB4_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3CN(CC3C(O)=O)CC4=CC=CC=C4)=O | F53A6FAF2EC1EC0B_56C6DE92F47A528C_6038_DP | 33 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C[C@@H]4[C@H]3CC[C@H](C3)N4C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | AEC2DB22D6AE690A_1A0454CD17B56693_6038_UN | 43 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC=C3)C4CCN(CC4)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | 81344E2CAE612507_D8ACEC525FD34CF5_6038_UN | 47 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3C[C@@H]4C[C@H](C3)N(C4)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | 2E34E5938F96696B_3685F7B2CD193ABF_6038_UN | 43 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3CCNC34CCCC4)=O | D6839C257B8D3F46_DECCC648C728A7CA_6038_DP | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(OC)C3=C(C=CC=C3)F)=O | 4E4F60BE597B1C42_793599E8879A80A9_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCC[S](=O)(=O)N3 | E9938CE3584575D3_C86C2054FE62293F_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3CCCC[C@@H]3C(=O)N4CCCC4 | 0BDC03E81D575256_53223CBC06BC113B_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(CN3CCN(C)CC3)(C)C)=O | 7BC23A800B1BFEF1_6A7FDFC7BC13A498_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(C(OCC)=O)(C)F)=O | 3E6B4FB97848FC89_FCC367AD1261405C_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C(C)C)C=CC=C3C)=O | 8AE1449380804532_EE41604BC02295CB_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4CN(C3CCN(C)CC3)C4)=O | 32093A90FAD683F1_554F02A2E1EBAB0B_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)CN3C=C[S](=O)(=O)C=C3 | 8C7245EAC4BDCB08_43053901E16088AD_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C(=N[N]3C)C4=CC=CC=C4)=O | 9F9A5E016C98B5F6_3B4E52E0BB091671_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CCC3)C4=N[NH]C=N4 | E9380C98A21FD9D6_C25CE9EB4B0FD471_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@H]3C[C@@H](CN3)[S](=O)(=O)C)=O | 3CF4164AC6364036_4B420093FF475B15_6038_DP | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CCN(CC(C(C)C)C)C)=O | 9B83E0C418096593_DD49A3A4460AC363_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4CC3(CCNCC3)CN4)=O | 46D085EDD429449C_77ED7FD7036F26E3_6038_DP | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC=C3)OC4=CC=C(C=C4)F | 7B36934C82D072E8_D564A62296C99E9C_6038_UN | 32 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=NC(=CS3)C(C)(C)C)=O | 9970575550D9F24C_02601A9B4BE56043_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(N=CC(=C3)C)N)=O | 87F9BA4397366050_D596D1199E5401BB_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)OC(=C3)C4=CC=C(OC)C=C4)=O | D64EDDDAA6E406A9_867F0FCF230BE9EF_6038_UN | 32 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@]34CCC[C@@]3(F)CN(C4)C(=O)OCC5=CC=CC=C5 | 48B500C4E3B2EE3F_E5B6B62749856A27_6038_UN | 37 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C(=NC=C3)Br)Cl | 408B8000C9CB1976_B35EF8953204A8FC_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC(=O)C34CCC4 | 86785A37FB71A092_95D7A854E904777F_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=C[N](N=C3)CC4=CC=CC=C4 | 4A47927EB448ACFD_7B5965D6B292F2DE_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCC3=CC=NC=C3 | 282370D9F6FEE3DE_0BAF9BC397725F8B_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=CC=CC(=C3OC4=O)OCC)=O | 9CE9437250852450_B9F8E1E9F50C289B_6038_UN | 32 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=C(OC)C=C3OC)=O | CC6DFCCD71498D5A_C44D62A524D8D712_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C([NH]C(=C3CC)C(OCC)=O)C)=O | 83CACC5124F2A05A_E5CD5FEE076C6BC1_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC(F)(C3)C4=CC=C(C=C4)F | A85429CC05037DCA_9A67F6F77F28AC4C_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CCC(CC)=O)=O | 1F23CB2C9A55B6FB_223E5CFB3D1C5280_6038_UN | 24 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4CCC3=C[N](C)N=C3C4)=O | 694A02FF25CBC492_1C5B544280303462_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3(OC)CCCC(C)(C)CC3)=O | A49F535289083953_D51ACB2F83699611_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=O)N(C(=C3)C)C)=O | DDC08F6BB96A241A_12B74D0908796514_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(C(C)C)N[S](=O)(=O)C3=CC(=CC=C3)F)=O | 45782241B1A47643_BA02B7B3CEAC4BAE_6038_UN | 33 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(C)N3CCNCC3)=O | 64AE38802909192A_7448E68FC69C2C79_6038_DP | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(N=C3)NC(=O)CC4 | B630B007789B282C_73E099629D34543B_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CCSCCC)=O | AB6F77C773BF5911_FD369DA51B796F59_6038_UN | 24 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4CCN(C3CCN(C)CC3)CC4)=O | C2C3BB0E42A697C2_699A08B21E7310C5_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CSC3=NC=C[N]3C)=O | C0F094238B0CD4E9_9437CD1653DCB04B_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4(C3=CC=C(OC)C=C3)CC4)=O | B2B4375620684565_AAB4EC36A071B406_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=N[NH]C=C3C4=CC=CC=C4 | 7F8336DBD474E3A8_78D56FBE55B35C8F_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=N[N]3C(C)C)C4=CC=CC=C4)=O | CF26E9700AC03857_AC9475917D5A540D_6038_UN | 32 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3C=CCN3)=O | 378FF2957949D014_1CB3970B09691D81_6038_DP | 23 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CCC3(CCCC3)CC4 | 6C6DAF24EDE9BBBF_C8490AB17E305EDE_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4=NC3=C(C(=NO3)C)C=C4)=O | 9E1F29B080D36E21_7C7BA7558264699C_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3CC(C)OC3=O)=O | F718649BDF825B14_FAB698603F45E340_6038_UN | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCCCCC3=CC=CC=C3 | 760B7F4083F048B4_2ADC4DD22FE88AD7_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CC3=C[NH]C=C3[S]4(=O)=O | 519F395CB19D786D_EA7255CEC0E47694_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(C)[CH]=[C]=[CH2])=O | 6C08A097F6A11414_B59B73167CC69348_6038_UN | 23 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(C)(C)C3=CCSCC3)=O | 7BF9897688318ED7_AA2879D348C46420_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(C)(C)C3=CC[S](=O)(=O)CC3)=O | 1B4E7AD838C5947C_8C30C7E52CC13514_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=NC3=C(C=CC=C3)O4 | 54FA22F27D5214E4_A29B48F8D79B6A0A_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CSC(=N3)CC)=O | E62BF0AEC5F173E2_B501DE49582D568F_6038_UN | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=CC4=CC=C[N]34 | CECDE77964A32CC4_BBBF6F1430B07F81_6038_UN | 27 |
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