smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CSC(=N3)C4=NC=CN=C4 | A97B4DDEE6460C34_C5386EAF0DEB4EA0_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CSCC3=CSC=N3 | 8D36EA42B76F4CE6_E9239BB79C4B8735_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C([N](N=C3C)C4=CN=CC5=NN=N[N]45)C)=O | F75C4782EE49213C_78643DFAA1D4CC32_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(C(C3=CC=C(CC)S3)=O)C=CC=C4)=O | A713F016CE04B2F0_C79209AEBF04EC6E_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)OC3=CC=C(C=C3)CCC(=O)C)=O | A8765417F4B40AA6_6FCE9A7498A27FB9_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)[S](=O)(=O)C4CCCC4 | 10CA4CBF5B4FC16B_83EFE878436BD0F3_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CSC(=N3)C4=CC(=C(C=C4)F)F | 66B7A3ACF0E0B079_DCD9F9B8235271D3_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CSC(=N3)C4=CC=C(OCCC)C=C4)=O | 3DBC0DACFDE4459B_26699B6C50A1A5E1_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C[N]3CC4=CC=NC=C4 | 193FA25F9778471B_4BC7C62642FAC2E8_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C[S](N3CCC(C)CC3)(=O)=O)=O | 149B22FF90015050_49355D1CDB632CD1_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CSCN3C(CCC)=O)=O | F9E921958EE834D6_34A6ABD15937C4DD_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=C(C)C3CCCCC3)=O | BA7CB71CE6F98A53_5AFF598C2B479D1C_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=N[N]3C)C4=CC=NO4)=O | AA3EC36F43856448_A23223FB19148F31_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CC(=N[N]3C)C)=O | A84CD8941F9639B0_ADC09B2B1CEAF116_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CC=C(C=C3)OC4=CC=NC=C4 | 2A6D8F67AA20C19D_2E8DC46B11CFAF46_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(COC(CC)C)=O | F141AD7D7100E95C_E3F9DCBDBA2B8257_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(C)CCCC4=C3C=CC=C4)=O | 3362A7F225FE8AA5_C5C9EFFEB281174C_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C3=C[N](C)N=C3)=O)=O | C9D1CFA7D6BDF277_BB683930C4F7680A_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CSC(=N3)C4=N[N](N=C4)C5=CC=CC=C5 | A3F151EC0B6234A6_074AFB69B53624FA_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC(OC)C)=O | 8C91A36251856996_FDBEC36EE18D87F5_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C[N](N=N3)C4=CC=C(C=C4)F | 8CC8B24426B091F4_4A6A7C126A79EF98_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC(=NO3)C4=C(C=CC(=C4)F)F | 065EE9BD8CDEF624_4CAB78F332C45795_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=NC(=C3C=CC=CC3=C4)OCCC)=O | 3937AEFC2DB3F5C1_64982A2921D629DD_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(CC3=CC=CC=C3)N4C(=O)C=CC4=O | B3D7CF46E00C9A1A_4F892E10F4310FC1_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC=C3)C4=NC=N[NH]4 | B2C25CB664AE6CB8_615FCB27FBE362EE_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(ON=C3)C4=CC=CS4 | 40813AE3FF3B8E87_574B07676855252A_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3CCC(C)(C)CC3)=O | 1A38C8C5B5D4F964_DD123E32FDE0D092_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(CN(CC)C(C)C)C=C3)=O | 19AF51CFCB984C06_F59BE3393D8A75B0_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CN4C(=O)C3=C(N=CC=C3)C4=O | B24EEA78BBB1EE20_8F81E4C2B084BF84_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CC(N)=O)N[S](=O)(=O)C3=CC(=CC=C3)F)=O | A6872C1C031F97E5_E61D7A029502612A_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CCN([S](C3=C[N](C(=N3)C)C)(=O)=O)CC4)=O | 78B987183E97C7AA_EAA0F9CB146ED00B_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(C(=C(OC)C=C3[NH]4)OC)OC)=O | 18A6C5F4E8CDF382_38189AFD7EAB96CD_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(N(CC(C)C)C)C=C3)=O | CF67819C71536D46_ED5C1B52C5F91BE9_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC=C3)N[S](=O)(=O)C4=CC5=C(C=C4)[NH]N=N5 | A20DDB9FED432F60_17A10018B6BBA3A3_6038_UN | 35 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C5=CC4=C([N](C(C)C3CC3)N=C4)N=C5)=O | F2498072794CEE72_96BA67BA817D24E5_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CCC)CC3CCCCC3)=O | 4A031899D027260B_6D30752505328D14_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CCC)CC3CCCC3)=O | E2D317691EC64F7C_CDFBBAB6611FD89B_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CCCS3 | 56F1532154CBC298_EB631DA2FC270325_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(OCCOC)C=C3)=O | EAA0A1AFB9A74DBB_195BDC61AE64346A_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC[N]3C=CN=C3C(C)C)=O | 8280BC44A8C4A5EB_B12EDAAB9D240E88_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3N=CC=CC3=CC(=C4)F | 436B49441C64E4C2_2BADE0EF53E84D2E_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4C(C3=CC=C(OC)C=C3)N(C(C4)=O)C5CC5)=O | 2F99A5D5235C11FD_36E1563FCE313E8D_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC(CC)C3=CC=C(C=C3)OC)=O | A4A42DA7542A5216_68EA0EBAEB0B6922_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(OC)N=CN=C3OC)=O | 44957F107190E286_8ECB541CD9470E2E_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)(C)CCCC3=CC=CC=C3)=O | FF74E76A222D351A_ACAFD9C28BE53789_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3C(C(N(CCC)CCC)=O)C4CC3C=C4)=O | 86A1266E194D554B_A6249F8BAA66418F_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(N(C)C)C4=C(OCC3)C=CC=C4)=O | D4DB0924FE91144C_ED28783160027031_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(=O)C3=CC=C(C=C3)C4=CC=CC=C4 | 5C3C3B6EE253D94F_5884171BA9202B16_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(N4CCN(C3=CC=C(OC)C=C3)CC4)C)=O | B811CC822A0370AC_8C0361C1DB606A4D_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)COC3CCOCC3 | 580054D579FD80DA_F4EEA5B7FA39DDC8_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC(=C(N3CCN(CC)CC3)C=C4)F)=O | 9245323F58ADF1C6_44DA94D706FE0C9D_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CSC4=CN=C[N]34 | 050B753BE315691C_129BDDA4EEC87656_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C[NH]3)[S](NC4=CC=CC(=C4)CC)(=O)=O)=O | BDD1A48AB91B7143_77A560F696941093_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)(C)C3=CC=C(C=C3)C4=CC=CC=C4)=O | 91C301C470F5CB50_66684584403CD42B_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(C)[N]3C=CN=C3S4)=O | B934BDF774CBD523_2CA8C7B9AEBBDBC1_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCCCN3C(C4=CC=CC(=N4)C)=O)=O | 7E8C244A10074978_34F03FC4F379D7A3_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CN(CC3=CC=C(OC)C=C3)C(C4)=O)=O | 09443F9507AE5E26_FF4307BE36063C6C_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(N3CCCCC3=O)C4=CC=CC=C4 | 64DE19022D2C2AA9_D1290FFFFECDCF3D_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C([N](CC)C4=C3C=C(C=C4)OC)C)=O | A3FA07C931CD403D_DD3CD02D2C62BA40_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3COCCN3C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6 | E644997375F82E7A_E10F450515DD517D_6038_UN | 40 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C[S](N3CCN(C)CC3)(=O)=O)=O | A00A02236DFC1D65_5BF032DB84958C40_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(SC3=C([S](CCC)(=O)=O)C=CC=C3)C)=O | C4F46CCD02949041_8A1E63EBDC04F180_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(SC3=C(C=C(C)C=C3)C)C4=CC=CC=C4)=O | 51AEE56437F0F48E_CCAE2FA2DC834F84_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(OC)C=C(S3)C4=CC=CC=C4)=O | C7E463ADEFD5C8C7_E995C5D5F1D2FAB9_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CC)N=CN=C3)=O | F053B7A10EF0629B_222C39F3A6416A92_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(OCCN(CC)CC)C=C3)=O | FE5539E094BDED6A_FEA96BD3DE70BB75_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(SC)C=C(C=C3)F)=O | A4CA1980DC41DF6F_483325F8A0A60DE1_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CN=C(C)C=C3)=O | CAB1DDA5D4188B45_3B43AE6A41E8A89C_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C(CN3CCN(C)CC3)C=C4)=O | 9EEE0468A28662EE_A19CBD98D6EBD0B3_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=N[N](N=C3)C4=CC=CC=C4 | 358381571286B7CF_6629C24D05B81A33_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NC4=C3C(=N[N]4C(C)(C)C)C)C(C)C)=O | BEB96FC4E9B9E885_8D8592C6D08F8ED5_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=NS3)C4=CC(=C(C=C4)Cl)Cl | 4415C79A20C7F21F_0EAEA15A0C88AEAE_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(C(OCC)=O)CCC3)=O | F5362BB061418266_051697DDA5A2188D_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC4CC3CCC(N3C)C4)=O | E5B592160E05FA7D_CAD77239D4F2E26B_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(C=C3)N(CCC4)C(=O)C5=CC=CC=C5 | 3633807886515B00_B6537289C9B8DF6B_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NN=C(C=C3)N4CCCC4 | F8BD4D67522EB55F_B1D1BD28090CBCE7_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(C)CCCN3C(=O)C4=CC=CC=C4)=O | 232E16DFBDFF1DBD_F0D78356B114D00B_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C[N]3CCN4CCOCC4 | 4AEB9E06990D592C_66AA839737C633AE_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3=NC(=C(O3)C4=CC=CC=C4)C)=O | EF976511DEF81BBC_4D85FA5A6951245A_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC4=C(C3=C(C=C(OC)C=C3)OC)[NH]C5=C4C=CC=C5)=O | 7BF84ECEFA7DC1B1_2A82B8D11A98E867_6038_UN | 37 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCN3C(=O)CC4=CC5=C(C=C4)C=CC=C5 | F1F439EDE632D373_8FA83C2CC32ACD0C_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCOC3=C(C(=CC=C3)Cl)Cl | 26B6A3C76925028E_72255E4EFF07042C_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC(CC)SC)=O | D6FEC1F453A207F5_AFFA8A114002308E_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CSC3=CC4=C(C=C3)C=CC=C4 | 6F27E451FACBBD58_B2E89EBEF1824640_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C[S](C)(=O)=O)C4=C(O3)C=CC=C4)=O | 65EFCB2E6B132C13_6B67BA4AA18576D4_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC(N(CCC)CCC)=O)=O | 7D8A8DE0AA5C850B_54E3AAEDFD29E411_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C[N](CC3=CC=C(OC)C=C3)N=C4)=O | F6B88A9ADD526FCA_DB8A3770AE86E23B_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCN3C(=O)CCC4=C3C=CC=C4 | 50A1624EF1C43021_4D728500B2342FDC_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCCCC3C(N4C5=C(CC4C)C=CC=C5)=O)=O | 108179522056927A_1896269241F6892D_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(SC3=C(C=CC=C3)F)C4=CC=CC=C4 | DF9C274D1FE76ECB_C7BC63AC53DE4384_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CC=C(OCC(C)C)C=C3)=O | C1F2C82BE366B216_66B93918A5CE93FD_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)OCC(=O)C4CC4 | 9709BED6D2414005_DBF41DFEF20F1D51_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C3=CC=C(OC)C=C3)C)=O | D3707C23BB000BC5_0917F985E44CA9FD_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCN(C3)[S](=O)(=O)C4=CN=CC=C4 | 321FB1353E6FBE50_70B2052CAA85A273_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCN(CC3)CC#C | 57C45A20B79F71BB_B6E1BFDDDA772646_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCOC3=C(C=C(C=C3)[S](=O)(=O)Cl)F | B6FF3D0EB1ED5930_A7EADBDF147E87F7_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C4=C(O3)C(=CC=C4C)C)=O | AFAFA4C6F23E67D4_C15F24BA12922A49_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NC4=C3C(=NO4)CCC)C5=CN=CC=C5)=O | 72CEB5F7573AB925_C73C711A0F4D8D7A_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC=C3)N[S](=O)(=O)C4=CC5=C(C=C4)C=CC=C5 | FC330A2CF8F20F3A_075A185D63F3D82C_6038_UN | 36 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[N](C)C=C3)=O | E24DF94CAB9FEFD7_33DBF04DCBB16EA0_6038_UN | 22 |
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