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=CC(=NO3)C4CC4 | 2B093B1D133EC5C6_2D1B689AE7B24C81_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(OC3=CC=CC(=C3)C)C=CC=C4)=O | 7479FAA047E5830E_84280848520860BC_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=CO3)C)=O | E5A0FCA85CB63C07_9499008B1344FC8C_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(OC(OCC)=O)C=C3)=O | E05B163571D55AFD_2880264E72DE845F_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(N=C(S3)N4CCOCC4)C5=CC=CC=C5 | 59645A8DF1F8B457_36E1A8D8C1639D07_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4C[N]3C=NC=C3CC4 | F6D58EB0CE8791E5_38A0897937FDB597_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(OC3=C[N](C)N=C3)C=CC=C4)=O | 12A988F1C2980179_0A67096E0EB56CAB_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C46C3C7CC5C3C4C(=O)C5C67 | 504ED6F28F13E355_6EE543DB2FC5C931_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(CC(C)C)CC3)=O | 75FB3F2FB91FE0F6_CF5FF27BF2C0FC4F_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN(C(=CC3=O)C)C)=O | 884DC9B92F78E9ED_E9FE9541E9178174_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN(C(=CC3=O)C)C4CC4)=O | 9148BBC348B3DEE3_5AA01E83AFE0EFBF_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(COCC)CC3)=O | 76FE78D13B233D73_A0E3822C1F12B992_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CSC(=N3)N4CCOCC4 | 005F4B7E29BB8B7E_24F1960CEE793A75_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NC4=C3C(=NO4)CCC)CC)=O | 4441095FFC2519B9_87F83EF3DC86A783_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NC4=C3C(=NO4)CC(C)(C)C)CC)=O | D2744DC75DB4102C_809A5302C94907D5_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)[N](N=N3)CCOC4=CC=C(C=C4)F)=O | B72801C4CD3C5D84_519FE59DFE402541_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=C(C=C3)[S](=O)(=O)Cl)[N](=O)=O | D6D12BE4585FC568_F1CC8348A5C06714_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(F)CCC3 | 390E86858DE96BF1_C045628C169CFF5B_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CC3=C(C=CC=C3)CN4C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | 359F5273027528AB_71E3C14E339D84C5_6038_UN | 43 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=COC4=C3C=C(OC)C=C4)=O | 10417B0233B28487_850F48A911DFE2ED_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCN3C(C)CCCC3)=O | A6A2382DAC4E22E4_5B98CB7B7463E09B_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=COC4=C3C=C(CC)C=C4)=O | 3CD6D4017F2D7986_B48A7FE1B6ED5BD0_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(C=C3)C5=C(O4)C=CC=C5 | 3E9498A69454D2A0_D56BD0807FE2268F_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=NC=C3CCCCC3=C4 | 9A952793C4D3ACCD_D3CEB72D7D730FC9_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(SC)C=CC=C3F)=O | C1AF0D9B158EC97F_1E8A082947506F8E_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CO[Si](C(C)(C)C)(C)C)=O | 42F4659FA5F90FC0_71861A1CE25438D6_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C)C=C3)C#N)=O | 136E7D18272854BA_A5850379185917FB_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CC3=C(C=N[N]3C)CC4)=O | 82EA244DB268830F_43EE7350058A6C9B_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)[N]3C=NC(=N3)C#N)=O | BFB7134233877730_0BDAF23E9C8DB791_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CC)ON=C3)=O | 7218BC6D180CB567_25BCF077F18A9780_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)CC(=O)N)=O | FE88F84313C618A9_CBCD3E6ACE797004_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CSC(=C3)CC4=CC=CC=C4 | DB29218F5579069D_383B104C5B022BF6_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CC3CC3C4 | 8760CAFD31BAFB9B_37379CA323665292_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(OCC)CCCC3)=O | 4D0999837B483D53_23010AEBC8BA6283_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(N=C(C3=C(C=C(OC)C=C3)F)S4)C)=O | 7607AA3F8BC5FFDF_27D3BF61BFEC1739_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(SC(=N3)COC)C4=CC=CC=C4)=O | 2AF8425076B32F0B_9B202E1BD87A7F99_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)(C)[S](=O)(=O)C3CC3)=O | 0CCF7C2CB46CAF78_C5BC46D5B2598FC0_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NN(C(=CC3=O)OC)C4=CC=C(C=C4)F)=O | 4F2133233E6FF472_3C3F64D5A3571768_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC=N3)[N]4N=CC5=C4C=CC=C5 | 35F6FE9828A14520_E258A5370E82BC15_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C(C3=CSC(=N3)C)C=C4)=O | D8E9949778B2FB3C_C94F6AF0B8E5BF7C_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3C(CC(C)O3)C)=O | BBAF20BD82A46D42_43701BE58BF5AAB2_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC=C(C=C3)[N]4C=NC=N4 | DA7349CEE6D46300_376A3D638EBE999B_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=N[N]3CCCOC3=C4[S](=O)(=O)Cl | 8539E34DC0C7201B_E28912F9FEB7A77D_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC(C)(C)CC(=O)C3=CC=CC=C3)=O | A115BEF186B5C7FF_4BD4F39B2A53CF31_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC=C(C=C3)F | 8A7E81512AAFB368_01F1927DB27085ED_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC4=C3N=C(C)[NH]4)=O | DF5F22AF63BEC815_38678A2BC0F99939_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C([S](N)(=O)=O)C=C3)[N](=O)=O)=O | 1BA86561EE6270C1_4B5693D3ECCFD47B_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN[S](NC)(=O)=O)=O | E73C413F33FD9467_82F16DFCF055C7F2_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)COC3=CSC=C3 | 8C18EB307060DF45_1ECC0664F36BABAD_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=C(CN(C)C)C=C3)=O | BF83B56DC08D913A_F118B42EEFE30F08_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CCCC)C)=O | A2024F86D7790C57_5642CA2C65F467A3_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCC3CCOCC3 | 6EC983BC432EB87F_3C47304CB0C04E90_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCN(C(C(CSC)C)=O)CC3)=O | 8A1F84337D7C4D4F_D700DBAE1F347003_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3C=CC=CC=C3 | 71BB35AA11EC7048_72BEB80DF5E4C301_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C(=CC=C3)C#N)=O | B693F79C1AECD517_69D3D3C2FB3B6710_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CCC3=C(N=N[NH]3)C4 | 8CAC4D04F0BCE162_F5BC0125B85D274D_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3N=CC(=CC3=NC=C4)F | 5A128ECEE8BFAB92_A1211693B3731C32_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=C(C(=CC=C3F)Br)F | 58736046C79B1C1F_304E0931C910A3B8_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(OC)C3=C[N](N=C3)C)=O | 56E26E73C8952A43_B5F0A65649B145B9_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[N](C(C)C)C=N3)=O | 1FAF3097EA426C22_F0AFB8E1BAD8EABD_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3CC(C3)C4=CC=CC=C4 | 0D4BE8D48F96C3B1_049BD9D6A076F5D9_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CC(OC)=O)C=CC=C3)=O | B7876739370F875C_0A9783C2DD5080CA_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC=C3)C4CCC4 | 63181F0C93D97CB9_EC3DCA5581289F30_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)(C)C3=CSC(=N3)C4=CC=CS4)=O | E4A4185E64E12EB3_EBA8310D5BEE4C39_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=NC=C3)OC4=CC=CC=C4 | BC7BB6E70E5BDD2A_C6BC189AAA16EA07_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H](C)N3CCOCC3)=O | 23082DAC077A9ADB_C14F606EF4463353_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN([S](N(C)C)(=O)=O)C)=O | 88F42D0AF6948FA2_78342C1AAA425093_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(=O)CC4=CC3=C(C=CC=C3)O4 | 92474E007A508134_6E6B57E9B8B0E13D_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3OC(CC3=CC=C4)=O | 199FD3255E5A5C9C_0C545A247531A8C6_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(CCNCC3)[S](=O)(=O)C)=O | F5E76B69B89232FC_5D562653C849DCD0_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)OC(=N3)CC)=O | F44170ED200F6A6B_78F0232622A1F664_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)C5=C4N=CC=CC4=CC=C5 | 501BCA82CC69D4D0_CECA4A12D9A86307_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=NC=C3)NC(=O)C4CC4 | BF027709C3274B5A_32326159C87FA9CE_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN3C(C4=C(N=C3C)C=CC=C4)=O)=O | B990AC6FFDF6EAD4_BA8BD1213D92D0DE_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C[N]3C=C(C)C=C3C=C4)=O | 65B7F0BF01E946AF_16EEF2B36F4B70CD_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(COC)N=CS3)=O | 6B849A4CB06E8211_4E87C65CAA91A749_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)N=C(O3)CO)=O | CD3D71A306EDE8E8_F4AD447EB643086D_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CN(CCC3)CCC4=CC=CC=C4 | 3A737EDF071570FE_718053BAC8FEB5A6_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC=C3)[S](=O)(=O)CC4=CC(=CC=C4)C#N | C217F86713083872_92B6DAB8C4254CC5_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)OC(=N3)C4CC4)=O | CA2D86718F524CCE_B5FC49DAC02CC3C4_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=NC=CN=C3 | 393519126050207B_C5D4D140E2673E91_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C(=C3)Cl)Br)C)=O | 270DE789A4020FC4_A4B20F555CDA9876_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C4C(=C[NH]3)[S](CC4)(=O)=O | 455ECB89529832D1_42F1C97673D94730_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CN3CCCC3=N | 411E681E4C54C094_D43C3DA0EE01A795_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)(C)CC4=NC3=C(C=CC=C3)[NH]4)=O | 116BC343DFA9447A_0D58B8E86E4E6B24_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC(NC3=NC(=CS3)CC(OCC)=O)=O)=O | BAB0022F16BA1672_E749DD3C9B74DFEB_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=N[NH]3)CC4=CC=CC=C4 | 0A75FABC72BCE4F5_FA3317B350470D5B_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CSC3=NC=C[N]3CC4=CC=CC=C4 | 889876B2F1907B8A_A6BFBF8BCC76705D_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C[N]3C(C)CCCC3=N4)=O | B0BB78328887DA98_1A2C9542B5B7A350_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCCC[S](N)(=O)=O)=O | E451EA89ECE27939_6805BDB218941254_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)C[N]3C=CC4=C3C=CC=C4)=O | D3FD179C38B96972_CD543FEF2AC1BC3E_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C3=CC(=C[N]3C)[S](=O)(=O)N)=O)=O | F8AD66769EFFB1ED_FE963A61587266EA_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3[NH]C5=C(C3=CC=N4)C=CC=C5 | 4D608B5E6CA45626_F3207950510BFEA5_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC=C3)C5=C4C=CC=CC4=CC=C5 | C6002BBAE8DA8277_F995510E205D0450_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C]5(C3=CC=C(OC)C=C3)C[C]4(C[CH2]C4)C5)=O | 88CC7F0412346203_EC12B28552C3F38B_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CC=C([S](CCOC)(=O)=O)C=C3)=O | 06C23F68FDC77CE5_5B5DEFCA2064F040_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)(C)C3=NC=CC=C3)=O | 2714D636878FC44B_177E95E1B7BF673D_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[NH]N=C3C4CCCNC4)=O | B10B9BFAA776F9CD_0DB1E3546D19225F_6038_DP | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC[S](=O)(=O)C4=C3C=CC=C4 | 6AD4F3C55438B544_97E07F28BE432967_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)C3=NC(=CS3)C)=O | 12CE46DA2216BFB8_36F2268C11CA25D1_6038_UN | 24 |
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