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)C3=N[N](C=C3)C4=C(C=C(C=C4)F)F | CEB92590F17EE08F_0314A3667338647A_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3C(NC(C3=CC=C4)=O)=O | 74FAE2A2BDC6AF8E_93C99A5144C9FAEE_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[NH]N=C3C4=C[N](CC)N=C4)=O | 25E6E2B95483F5B8_4609DF75FD6736B7_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)N=C(S3)C4=C(C=CC=C4)C)=O | 52FA62D85B48E83B_B2D51D0BDE7A4CDB_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3=NC(=NO3)N(C)C)=O | 241C3EB156342F22_89896E30D033D8AC_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCC(C3=CC(=C(OC)C=C3)OC)=O)=O | C1A658122CF6CE92_BCEFA7FD6A777177_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NC(=N3)SCC)N)=O | C24821F77A100B5D_202380823BB35FE3_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(N(C)C3=NC=N[N]3C4)C)=O | 9A8E3F867EA5C5DD_AA79E018BD9D8FFA_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(N=C(C)N=C3C)C)=O | 7E4E59B204B65544_5EF8C70B5A140F36_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NOC(=C3)COC4=C(C=CC=C4)F | 6CADC29ADB8AAE74_0DD8A638054151F6_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C4C(=NC=C3)C=CN=C4 | 56913155BB39E532_DC850BB49F241E1F_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4(C3CCC(C)CC3)CC4)=O | EE7B51CA778334B2_E3893507D7FC781C_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCN(C)C3CCCCC3)=O | 98B6CE0AB171D720_BC46B99C608A8976_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(N3CCCC(C)C3)=O)=O | CB75D422F3CE76F1_77D467CADF220A8F_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=COC(=N3)C4CCOCC4 | 64754073ED827FE3_1FF37ABF74DF5762_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCC(=O)C3=CC4=C(C=C3)OCCO4 | BE2958DB62E1569D_04A9F0CB1BAF306A_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NC(=C(C)N=C3C)C)=O | E4F00FEC062FF972_33832050C694026E_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC=C3F)SC4CCCC4 | 2287F713AC75EFA3_45BFA6D6C9620E3E_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C#CCCN(C)C)=O | 5BF6CD5E2EA51DB8_77399B0F0150A1DE_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3=NC=C(C(C)(C)C)O3)=O | 6B8666E7FD90AF73_3A0568B42B6307DD_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)ON)=O | 0B835FD21E13BE22_F14B53CD3ADE6EED_6038_UN | 20 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(COC)[N](N=C3)C4=CC=CC=C4)=O | BA08E752DC7958F6_A5BC02A0AA403863_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=C(C(OC)=O)C=C3)F)=O | 98B756F242A4EA51_1FFB89DAFA72505C_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCN3CC4=C(CC3)C=CC=C4 | 144A6B613082CF9D_96EF97ADA7AEE755_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(N3C(CCCC3C)C)=O)=O | D73F071C06BDE746_62660E246466362D_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(C)CCCCC3)=O | C76D15CE5144C473_6543F440B01E5A4F_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3CN(C(C)=O)C4=C3C=CC=C4)=O | 807D8A3E6C4AC9E4_EF01D0916CE6919D_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(C(OC)=O)CC3)=O | 21BAA3384B58B281_DACD785DE4DF4C12_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(N3CCC(C)CC3)=O)=O | 597C45AEA600AA98_D1F75329A0F4A699_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(C[S](CC3=C(C)C=CC=C3)=O)C=CO4)=O | 885C15E3BD78D37C_00FE0C8CE333D2DA_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(N3CCCC3CC)=O)=O | 2CAE71EDEFA69586_E6AD05053F2692BD_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CSC4=NN=C(C3=CN=CC=C3)[N]4CC5=CC=CO5 | D570C3E314013477_2DE1EBC19C0B249B_6038_UN | 35 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCN(C3=C(C)C=CC=C3)C(=O)C4=C[N](N=C4)C)=O | E379548E6B31E60F_C915C5D8DB057B56_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)[N](N=C3)CC4CCOCC4)=O | ABD35A6EFA7B98C4_033B629FCB753601_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3NCCC(C)C3)=O | E1C01D6F73568FF4_83ED7DD818F672AD_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCC(OC)CC3)=O | E4900FE44028066A_8A990F01D93749BE_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=NC=C3N=CNC(C3=C4)=O | 03C19B1C66CC1CC3_7E5A03D09BA75C6F_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3C[C@H]3C)=O | 4CC909B5EC6ECD7C_3C15D031DC74475B_6038_UN | 20 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC(C3=CC(=NC=C3)OC)=O)=O | 3F9F76D44D298E31_719CCD5C23D63A16_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCN3C4=C(C=CC(=C4)F)[N](=O)=O | 89D21AEB4730361C_D81370C2F0C60A98_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=CC(=C3)C)[N]4C=NN=C4)=O | A28DDB799BACF9B2_3F1316FCFAE94CA9_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC=CCC3C(=O)N4CCOCC4 | 0CDE8C61FC9FDDFE_B8B447EEB6CE533A_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C([N](N=C3C)C)[N]4C=NC=N4)=O | 368C810972F5523B_305E7322971187B6_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(OC=C3C)C4=CC=CC=C4)=O | 863AD2A4B6A2C78F_03D925A8476C14F5_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C(C)C)F)=O | A6AB3CB656964A3F_000FDDABFC925E69_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C(=NC=C3)F)F | 84E6973A581B08E6_0ABC01DA15A54657_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4(CC3=CC=C(C=C3)F)CC4 | EAA0DEFA88E25CAE_0425A45D8E699DCF_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3COCCN3)=O | 0D29691F05E825F9_323AE28109D25E82_6038_DP | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C4=C(O3)C(=CC(=C4)F)F)=O | 5BE4EE0224C8F702_BBFB325D0C1AA1C6_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CC34CCNC4)=O | AA7CD3D89E8A9F95_E0BF992D0CBD6B84_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CC3)C4=CC=C(C=C4)C#N | 97A383DD479530B7_17EC65B798B8126B_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(N[S](NCC)(=O)=O)C=C3)=O | 3315C0C29834BB4A_8B74DFE8DD2D6312_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C(C(C3=CC=CC(=C3)OC)=O)C=C4)=O | 2DD60C92C71A37EA_B0FDEE0425EF20DB_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3C=N[N](C3=NC(=C4)C5=CC=CO5)CC6=CN=CC=C6 | EB36BD83661BA09B_6CB4812FF3B0CA22_6038_UN | 37 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C[NH]C4=CC=CC(=C34)OCC)=O | 4FC8066469A5EBE2_BB915243E369FD0B_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(CCC=C)C3=CC=CC=C3 | C4B3D30D10734BCE_635779D37FB2F91E_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C([NH]N=N3)C4=CC=CC=C4 | 2AA18E1EDE2360EF_D910D9DB4167ECA9_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[N](CCOC)C=C3)=O | 089E0AF3F30D3A73_0EA151DA48C902C7_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(C3=C[N](C)N=C3)ON=C4)=O | A66D07A57F8B8849_1D80173F28A8E7EC_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CC=CC(=C3)COC)=O | 380F33549638755A_18B5127E249C3E97_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C[NH]N=C3C5=CC4=C(C=CC=C4)O5 | 1171287EDECEF10C_0E6FA9AC90580FCD_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(OC(C)=O)(C)C)=O | 4D6534FCA6D5CEED_3B350493443DB20E_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C([N]3C=C(C)C=N3)[N](N=C4C)C)=O | FFE9FB60079D2594_4E24D5C1FFCD4127_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(N(C)CC3)C=C4)=O | 9499CA8A7B94E9E0_A7C4454AB8095DDC_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCC(C(C)C3(C)C)=O)=O | 65575811B5E94086_B3018B0D0557012F_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C[C@@H]3CCNC3)=O | 47C4F1A2DEE22C2E_188345686A474743_6038_DP | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C[NH]N=C3C4=CSC=C4 | B0597FCE0C11D1EE_7F96B6F73FD26DEA_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C([N](C)N=C3)[N]4C=NN=C4)=O | C3E2F663375FBD61_6CB2DC5BA7F13D6D_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=NN=C3)C4=CC=CC=C4 | 5F988C20D9FBAC12_7FF27E61E817E1A6_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(OC)C=C(C=C3)C)=O | EDA8F146A67373E2_AC11088B70E2E20B_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(CNC3)C)=O | BCA5973E5341019C_8397082CD972502D_6038_DP | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCSC3=CC=C(OC)C=C3)=O | 698EC9DFB728EB94_96D3ED55F060C0D7_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3OCCNC3)=O | 3020BA38EC02D7F1_10E0F1B3EC3D6C6F_6038_DP | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(ON=C3)C4=C[N](N=C4)C5=CC=CC=C5 | 115D54F630518454_FAD597114E3BFFCD_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3CCN3)=O | 2096A3F9935880F0_AA4DE3181A36E844_6038_DP | 20 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C([N]3N=C(C)C=C3)[N](N=C4C)C)=O | 29820BE09F69E16D_D4479811B711F00C_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4(CC3=C(C=CC=C3)F)CC4 | DA3BF3AB699FB527_9283D11DD0DBA4EE_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CC(C)OC3)=O | 94DCAD4CE0C8757E_C715066CF62FD09A_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCCCC3OC)=O | 72EF6C05AC2112D2_5AF9E013832B3705_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CCOC)(C)C=C)=O | 947DB11B84238A1B_7F29D810571A6CC3_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(SC=N3)C4=CC=CC=C4 | 5E4645B1F9968CDD_72698310E088C876_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CC3)C(=O)C4=CC=CC=C4 | A9C3FB36AB2781EF_DE664759305FC26B_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(C3=CC=C(C)O3)ON=C4)=O | 311676D9E429CAD7_98734CC180DF8743_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C(COC)C=CC=C3)=O | C2AD6F8FA29BA194_FEF45D9CA1189020_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C([N](N=C3C)C)[N]4C=CC=N4)=O | A151EDED294DBBAB_3A20B99557C77D77_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3CCNC3)=O | 187F737B22CE9EBE_6AE0E64429E9D137_6038_DP | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3=C[NH]C=N3 | DA992E75F6088649_A69A3EE0C7973795_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3C[C@@H](CN3)F)=O | 5E9DEEF608F2BA8B_DE8F0C80B95C5810_6038_DP | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC(C)N3CCCCC3=O)=O | C92FFEA531F243E3_9A1D54D76EF844F6_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3CCNC3)=O | 372900F4F565CDFC_98345D03DCB65D17_6038_DP | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(C3=CC=C(OC)C=C3)OC(=C4)C)=O | 14E0405EF3EA076D_7497E25ECE1D45BA_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CC=C(OC(C)C)C=C3)=O | 86C4846297F0CCE7_63F6CD3E1258E864_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3CCCNCC3)=O | A71E2B8A0ACFA90A_DD9327007858B59E_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCCC(=O)C3=CC=C(C=C3)F | 05879FD681691551_61FE07781131B526_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=C(OCC)C=N3)=O | 380051BBAEDC48E2_A041F68CA2795770_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(COC3(CNC3)C)=O | B22017F79B959C48_7658472AC6369018_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC=C(C=C3)OCC4=CC=CC=C4 | FB236C6F9F08B3FA_72C6A4E5F02D4B70_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C(C)C)C=C3)[N](=O)=O)=O | DE45B24B926C7F24_2F59C104BAAAD0AD_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=COC(=C3)C)=O | 1A7F2AF053AFE89A_FBC2A5F8375A731F_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(CCNC3)C=C4)=O | 51E0D0FB28786765_2891E89A06E2170E_6038_DP | 26 |
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