smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(SC)C=CC=N3)=O | 448CEB3E7EFE8345_2BD6D7131FC58428_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C(C)C)[N]3C=NN=C3)=O | E7ADECFE6BB5EEB6_A41C060E75F452AC_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=COC4=C3COC4 | 92C1789116391173_19E3E5EE3761776B_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3C=NOC3=CC=C4 | 12071D7808B2FC2E_A9264CF9CE014125_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[N](C)C(=C3Cl)Cl)=O | 8162E4E8EF9FFA53_395EEB368A5848BC_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C#CC45CC3CC(CC(C3)C4)C5 | B25F0D766C230392_46CB648C388009AB_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CC3=C(C)C=CC=C3)C4=NC=CC=C4)=O | CE65F3E9FA31DE6D_07987F0C4DB2D6E4_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3=NC(=C(O3)C)C)=O | A6A99210DC338153_2F4C0CCEB77704DB_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]4C[C@@H]3CCCC[C@@H]3N4C(=O)C=CC5=CC=CC=C5 | 6D08777469D9B2E2_2E33141DDEDFBF64_6038_UN | 35 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN(C)C(=N)N)=O | 5840DEB4B2D4EEA3_3029A06E90FA986B_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[N](C(=C3)C)C4=C(C(=CC=C4F)Br)F)=O | EF66078D81AF101A_65CB033F83A2AC98_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)=C[N]3N=NC=C3)=O | E96F01BF98F7C9CB_E82DB487F9AEE2C8_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C3CCCNCC3)F)=O | 82BD588677A75BA6_D2FFDE637E51FDC5_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CCNC3)=O | BC9AC74900D7E08D_F8456E322EE07737_6038_DP | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC4=C3N=C(OC3=CC=C4)C5=CC=CC=C5 | F86F4D1D130878FE_7BE7DB2114A3F7CC_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C[N]3N=C(C)C=C3)=O | B8E0784667080ED8_51FA9F2AE3BA7EEF_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC(=NO3)C4=NC=CN=C4 | 7A734B0A29C446A5_0D242027059E5F20_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3CC(=O)NC3=O | 4ACB6B7C2A99FE2D_D5C6A025B92AF657_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3CC(=O)OC(=O)C3 | AD06F3BA20CCD14F_00D2CB337C4253BC_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3OC4=C(OC3C)C=CC=C4)=O | ACA4DD4A84FA8796_8794256FB1D9D47E_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NOC4=C3C=C(C=C4)[N](=O)=O | 3F1336780FDD3184_2D7C9837F678E38C_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CCCO3)C4CCCO4 | 2536F9F1988B9116_49232333D7B93036_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4C[N]3N=CN=C3CC4 | 64571B7B54F3A0B9_19DF0E65D02372ED_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3CC(CN3)(C)C)=O | 820D1347491E7480_0F3780FDFE3F50C4_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C3=CC=C(OC)C=C3)C4CCCCCC4)=O | 1B3823CD167743FE_C54CF96D69884379_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3C[C@H]3C4=N[N](C)C=C4)=O | 22BEEC02BB8B9874_7F05CF861D615A4B_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(CCCCCCCC)C=C3)=O | 611B428FA70E7264_0EF9960DF9D5AC9F_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3[C@H](N(CCC)C(CC3)=O)C4=CN=C[N]4C)=O | B4F77DB6AE0AD332_4A61D7124562E7E1_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC4=NN=C(C3CC3)[N]4C5=CC=CC=C5 | A3667AC5FCB3F413_273B028FAEBAAD77_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(C)C(=CC=C3[NH]4)F)=O | C4CB6C0CE20BA9EE_AFCB16F3AD4A6C67_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3C=C(C=CC3=CN=C4)F | A29042A25F521F62_676F12C4E7D89E0E_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=CC(=C3)N[S](C)=O)F)=O | 571752217D0D33E5_1B965DE141394EBF_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NOC(=C3)CC4CCCCN4)=O | 6BCD1ABD7864F3D8_378DF7CEFF262673_6038_DP | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]4C[C@@H]3CCCC[C@@H]3N4C(=O)C5=CC6=C(C=C5)C=CC=C6 | 843630F2B20013DF_7F4EFECF426D9985_6038_UN | 37 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C#CC3CCC(=O)CC3 | 21914F927BB70F1A_291CEA418B8BE78C_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCN(CC3OC)C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6)=O | D6B7337180515AE9_4B8DC8D573C681C6_6038_UN | 41 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C(OCC3=C(ON=C3C)C)C=C4)=O | D630D996B1455F11_2C8CC37DFAAA3EAC_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CNCC)C)=O | F808F346EAAE5C56_2E6011E365B2EEF2_6038_DP | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C5=CC3=C(C=CC=C3)CN([S](C4=CC=C(C)C=C4)(=O)=O)C5)=O | 6AAE28A4574F6D31_8186B5D1D9E4E853_6038_UN | 37 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC4=C(C=C3)CCCC4 | AEC6D9D9895E9F79_3A906E47010DF4E6_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C3=C(C)C=CC=N3)CC4=CC=C(C=C4)F)=O | B085AB18DF5DA351_6CD98CCC9326E3B3_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C[NH]C4=C3C=CC(=C4)OC)=O | 3FD1B287CAFEBF6A_45E51D31FE337F6A_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(C)C=C3N=CC=NC3=C4)=O | 2D20D5C34B50E5A7_AFAF75E05C05C802_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3C4CCOCC34 | 204074F2A6BAE1CC_91D0E14C590FAD01_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)=C3CC3)=O | 1203E15EBF8324E1_B9C4F474A56B249D_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3NCCC3C)=O | B2C4B15C9CAADD12_750BBA0893050710_6038_DP | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC[N](=O)=O | 8DAE007779FC1C23_22B8273F91815441_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3CSCN3C(C(CC)C)=O)=O | F156B704F1AB3EDC_13B8FA2F378EDE40_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=COC4=C3CCCC4 | BB2B7E05D67BA21B_7F233DACECF0A66F_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CSC(=N3)N=[S](C)(=O)C)=O | 1AE1FD22E9395FC9_94A4512604197A32_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CC34CCOCC4)C#N | 0A6016E4E49F6880_D2C4EFA3224F3CE8_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C(C)=O)SC4=C3C=CC=C4)=O | 08F093ACC093FBED_5D0B38A3BDF22D02_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CSC(=N3)COCC)=O | 56F1C691B37D2872_F05E2D2072A2CE7C_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN(C(N)=N)CC3=CC=CC=C3)=O | 3C36E517BBFC2FA5_E9665DA3E167164B_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C3=CC=C(OC)C=C3)C4CCCCC4)=O | F632060D5BB2F44F_26A81C990F68A507_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@H]4N([C@H]3CCCC[C@H]3C4)C5=NC=CC=N5 | 665CB7B710BC61AB_DD519AFCF5B8B548_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NN=C(N)O3)=O | 181828FD62B7455C_626C2F2F7EA8D1BF_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@H]3CSCN3C(=O)C4=CC=CC=C4 | 6959B25390BC40BD_A2E1A341162DD805_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]4C[C@@H]3CCCC[C@@H]3N4C(=O)C5=C(C=C(C=C5)F)F | 481E2D5441874EA9_241CEA4E47E7B0AA_6038_UN | 35 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(C=C3)CCOC4 | A1CDE9A492ADBC4D_83C8A536D8888F73_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(F)CC3CC3 | EB3311326F96D7BC_86BC25616CF42319_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C5=CC=C(COC3=CC4=C(C=C3)CCC4)O5 | 235DBECCD18F73A6_238DD2F3BC737D31_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NC4=C3C(=NO4)C)C)=O | 5A32174F70AFEAA5_C06DB209F58EC001_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CSC3=NN=C[N]3C4CC4 | D8641B95CAADEAFA_BA83FD579B13C140_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCC(OC)C3)=O | 36FF00669945BA4F_E918A5E39A56C986_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=N[NH]C4=C3C=C(C=C4)F | EA8750C27ED625F5_36E817075A0D5A4C_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(CCCN3)C4=CC=CC=C4)=O | 56B243D8AC5FAD32_E478CD0DFB5A965F_6038_DP | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(CCNCC3)COCC=C)=O | DF83F6C32E634A4F_A2E75426CF9473EA_6038_DP | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)[N]3N=CC(=C3)C)=O | 3D0D94C427ECAF6C_511AB39E33E7DF8B_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=N[NH]3)C(OCC)=O)=O | A7B161DA13375955_7BBE63648FF2789B_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)N=C([NH]3)C4=CN=CC=C4)=O | 15783DDA527E490F_9C33E6AD9EBE3027_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3[C@H]4C[C@@]3(CC4)C5=CC=CC=C5 | 521DE5768A74D553_48A0C7EF61BC2B5F_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(C=C3)OC(=O)C(=C4)[S](=O)(=O)C5=CC=CC=C5 | 85B5A9B4B7278082_2F2686D0EAB37E54_6038_UN | 36 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CSC(=C3Br)Br | 0147FEFD0118BD21_E3DA40CC51BB5511_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)SC(=C3)[S](=O)(=O)N)=O | C04DAB59C819012C_39C7E299DA6A3049_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(OC)C=C3)C)=O | 95FF0C2519BC3D91_85DB3937838236E5_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C=C3)F)CC=C(C)C)=O | 75CA74396FCB0A59_8A656264B28CA8FD_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NC=CC(=C3)[S](N)(=O)=O)=O | 98966CA29017C981_736F3972688DB586_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3CCN(CC3)CCF | AF2BE7C6CD1D7B77_63D0BDBE62E1D93D_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NOC=C3C(OCC)=O)=O | 1520E8CB44FDDA1C_2A3629D83B2DE377_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3C4CC3(CC4)C5=CN=CO5 | F91B417D88C21F3E_A44B1C6FA8CB27B0_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C(C)C)[N]4C(=N3)CCCC4)=O | E88EE570CCA0BDFB_40D36EC8DAFB2AA0_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)[N](N=N3)C4CCOC4)=O | 9BBEE6D02CF73109_4A80606DFFCBA8D8_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3C4(CCNC3)CCOC4)=O | F19C07876D7EC721_F9A2A94DF7B6A59E_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H](OC)C)=O | 9AB508A688A119AC_549B709DB293A1E3_6038_UN | 20 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(N=C3)F)C)=O | 3D2DEB266B750489_4D98A3BBBE52CA58_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CC(OC)=O)[N](C=C3C)C)=O | BE3CDE15AB3A94A2_BDCB7616CD627A88_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3C=C[NH]C3=NC=N4 | D19CA74315C9A68E_748F8885A0512B98_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3)C(C)C)=O | 9A29AD51CE4760BE_AFADDCAA9469981C_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(C=C3)OC=C4 | A4E77675F2F25850_C65F3426A9CF7F71_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=N[N]3C)C4CCC4)=O | 116F685317BFD20C_F0EC167A9934CCF5_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC34CC(C3)C4 | E005AA4045DDFEB6_AD7B30F3512A6B1C_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(C(C)(C)C)CCC3)=O | 621A5F91222A18E5_641B76ECFE083712_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3=CC=N[NH]3 | DA566DD42A1684C0_584E3572288CBFAD_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3C4(CC3CC4)C5=CN=CC=C5 | 7B4C6859A9573F6F_D268C85109DBF19B_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3(COC)CCCC3)=O | 26141C1230BDBF1B_BA8AF36F10B7E220_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=C(OC)C=C3F)F)=O | 9D75E12DCA08FA35_B1E9CFF5BF73F7A7_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C([N]3C)C4CCCCN4)=O | 57CF6CF3E274B155_4AF8FD711B9E7587_6038_DP | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C5=CC4=C(N3CCNCC3)C=CC=C4S5)=O | F7D64606B6F90D7C_C579FBA7D693FF63_6038_DP | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(C(=C(C)O3)C)[NH]4)=O | 890591C0953A874C_EDEE628A9AFBBF85_6038_UN | 26 |
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