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(=C(C=C3)Cl)I | FC589DC38FD21CDF_4F9021DBE399FC2E_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCN(CC3)C(=O)N4CCCC4 | C0008842453B85A9_D7096AB486513D77_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CN(C(=O)C3)C4=CC=C(C=C4)C#N | 12238A00DDD27884_27B76D09CBF177BB_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN4C(C3=CC(=C(OC)C=C3N=C4)OC)=O)=O | 02ED22C13A18B4FF_E422619AD35BFDFB_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(OC(CC)CC)C=C3)=O | C13D9E4E9032860C_74E137D6B1D3291F_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NN=C(CC)S3)=O | 0006CC5CBF9CB190_8CA6B60486616074_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC4=N[N]3C=CC=NC3=N4 | E2A938764AE59CD7_462B4E808E7B435A_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CSCC(C)C)=O | 83D4C7E13C0B6E40_AFB6386570C9E545_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CSCC3=NOC(=N3)C)=O | 6362D7AFC4A3F19F_2345424379701B73_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(COC5=C3C=CSC3=C4N=C(C)SC4=C5)=O | 5E21CEE9FD730E73_584707756CC60BC7_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CN=C3C=C(C)C=CN3C4=O)=O | BF8966E1AA46ACDE_4A87A5A54FD83EC5_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3=C(C(=C(OC)C=C3)OC)OC)=O | B85281231BE7E1FF_1CCA5437A4072301_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CN3CC4=C(CC3)SC=C4 | 0EE4D3FB0AB101DD_327AF59E000CC468_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)(C)OC3=CC=CC=C3)=O | BF32C21D71EA9ADD_F48F507E36868B8C_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C([N](C(C)C)N=C3)N=C4C)=O | 2F3EE5F31B21E206_F7592A5C17AC1F84_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(C(N(CC)[S]3(=O)=O)=O)C=C4)=O | 735FEB1F4360E96B_0520DF405E3492BA_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CN(CC)CCC3)=O | E836512ED213C95A_282E6ACA67803B9D_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3C=CC=CC3=CN=C4 | 948E59F6B1CA463A_B861115AF6F41DA1_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3)OCC)=O | 7865B2A2F1A6C143_7A24EA539AEFE0DF_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C([N]3C(=CC=C3C)C)[N](N=C4)C)=O | 682F571E31AD21F1_16A938058F2665FE_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3=CC=C([NH]3)C4=CC=CC=C4 | F16107F29CD55B23_67E622577189327F_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCCN3C(CCC)=O)=O | EA17EF7B584AA19E_8538F60C23D60F4C_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=NC(=CS3)C)=O | 924BAA7563853D36_E3F6BEE1419335D7_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CC(C)C)C(=O)N)=O | A5600129AF3CBC0B_2E15BE5A10DD843B_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CN(C3)C(=O)C4CCCCC4 | 61CE3D4BFBCB74B3_C2C2B93E40B0C3BB_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3C[C@H]3C4=C[N](C)N=C4)=O | DF1D0C5D8A7CC09E_5A047DF079506F27_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3C[C@H]3C4=CC=CO4 | 1D2DA3D63684ADB9_46B498497F9FDB79_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3C[C@H]3C4=CC(=C(C=C4)Cl)Cl | 4B8A8834C2E3DC9D_4E971A4C3FA500E0_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3C[C@H]3C4=CC=C(C)S4)=O | 129AA3F9F7D6A4F2_975CB8B74B6BB6A1_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CSC(=N3)NC(=O)C4=C(C=CC=C4)F | BEDBF8354D414495_E97BA11D446C8ED3_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCN(CC3)C4=C(C=C(C=C4)[N](=O)=O)C#N | B6C3EE73A2127ECD_A49B9E9DA5A45E13_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCN(C3)C5=NC4=C(C=CC=C4)S5 | FC573A8E9F0C83F6_D8A06B9ADB905D19_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN(C)C(=O)C3=CSC=C3)=O | 54AB1785EF2411E5_A8E408EF3094382D_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C(C)C)[N]3N=NC(=N3)C4=CC=CC=C4)=O | 6D88EB84B7EFD0AE_370ED5B9ACC922CC_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NC4=C3C=N[N]4C(C)C)C5=CC=CO5)=O | 856B536976592D4A_42DA8A68C0DA3594_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=CC(=C3)[N](=O)=O)OC)=O | 0D22F5C6711E5DAC_FCDCD621CDDD1E1F_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C4=C(S3)N=C(C=C4C)C)=O | 00183BA9BCDB2D1A_B1825BD21E25472B_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CN=C(C=C3)N4CCOCC4 | 4A90E1B3DC256BF7_0F6DD70128B2C9D6_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=NC3=C(C=C(OC)C=C3)C=C4)=O | 989B4A7EBF90D1AF_C3C593047B3A7FED_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C([N](N=C3C)C4=C(C=C(C=C4)F)F)C)=O | BFB25C87E6D301A0_A01D1EC9424E19E1_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=N[NH]C4=C3CCCCC4 | 48327C1BA235C3DB_9B5EF556ED100690_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=N[NH]3)CC(C)C)=O | E0BD2F0CD4D934B5_6F228C79F690432F_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CSC(=N3)[N]4C(=CC=C4C)C)=O | 0C472426FDEC98D2_B680830691F0AC37_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCOC3=C(OC)C=C(C=C3)C(=O)C)=O | 4AE402BC9BC5075A_CE0DC2ED01F98C41_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3=NN=N[N]3C4=CC=CC=C4 | 736D0D8119EB3BB4_57921E18C9534FBA_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(CCC)C=C3)=O | 71CEB38529D84531_C589CB8053102E84_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(ON=C3CCC)N=C4)=O | 44FBB7D7297FD627_27DED3ECCDFA37F6_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=C(CCC)C)=O | 6FBE1DD4A3401634_F55738F412C07307_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=NC(=CS3)C4=CC=C(C=C4)F | B0C58B111D8CE71B_754E998502ECB4F1_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NC4=C3C(=NO4)C)C5=C(C=C(C=C5)C)C)=O | 8F74AAF05A94AB64_E0E3137F8DE10DD5_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3C(=NOC3=NC(=C4)C5=CC=C(C=C5)F)C6CC6 | EB08092FA64C7CBE_7637596FC52A5F82_6038_UN | 35 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCSC3=CC=C(OC)C=C3)=O | D37AAD50753FC5F1_C0B3DB15D5888EEF_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(OC(C)C)CCOC3)=O | 3154430E59DC5913_7CC495DEA8D6C0C1_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C(=CC=C3F)SCC4CC4)F | DEBC0B587F02B7F0_7B5ABB7BE32A9DDA_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CC(OCC)=O)N=CC=C3)=O | DDD4287BB5151469_71865980138E6CE8_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=N[N](C4=C3CCC4)C5=CC=C(C=C5)F | 78FA11775145598B_DE4D2A1544A39EEB_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CO3)COC4=CC=CC=C4 | B8823AAF47A1D040_FE5727442FB80466_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(C=C(OC)C=C3)OC4)=O | 6E800C7580CE81E8_52E2D27C47DE8FDB_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)C[N]4C=CC=N4 | 81546CADDE75E3E7_EC6D554FC76008F4_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC5=C(N=C3)N(CC4=CC=CC=C4)C(=O)NC5=O | 906C9E539BBB98EE_E53E0F8F7AD4680D_6038_UN | 35 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(N(CCCC)C(=O)NC3=O)N=C4)=O | C5BD1C158C640302_91669A846B28B37C_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C[S](=O)(=O)C3CCCC3 | 592A32B921CC7067_65BFAA5B0C63DB08_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[N](C(C)(C)C)N=C3)=O | 38CE80BF05AFAEA0_FF4EF3FD40801AB4_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NC4=C3C=N[N]4C(C)C5CC5)C6CC6)=O | BB0422F10B33F166_D4D929DED3920F88_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[N](N=C3C5=CC4=C(C=CC(=C4)OC)C=C5)C6=CC=CC=C6)=O | 1D55BDFEBB731DA6_57499CF5253EC624_6038_UN | 39 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NC4=C3C(=NO4)CC(C)(C)C)C)=O | 0E80A266D709243E_29FAC8B5827B24F4_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NC4=C3C(=NO4)C5=CC=CO5)C)=O | 7C040533D7297280_1E6988F55B9E6A46_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CSC(=N3)COC)=O | BB46F21D4221D353_12A9D0F787674F2C_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(C3=CC=CC=C3)[N]4C=CC=N4 | E2C526BFBC2C7FF1_3DF8884D438A67B9_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CCCN(C3=NC(=CS3)C)C4)=O | E80883385EFCB8D0_BDC68EACC1FDA331_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C[N](CCC#N)N=C3C5=C4C=CC=CC4=CC=C5 | 7658C71E2C56DCCC_436AFC3B80E31F44_6038_UN | 35 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3CCOCC3OC)=O | E40B606E52992128_864A988C14A4F4F1_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C([S](N)(=O)=O)C=CS3)=O | D7CCB884D3BF47BD_BB9E8B93367D175E_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C](C)=[C]3C[CH2]C3)=O | B939D3ACD1E61AFB_08E38335DC1CDFDD_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC(C)(C)N3CCOCC3)=O | 35C2FDAA92006079_96DD73D8238D32E2_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)COC3=CC=C(C=C3)OC4=CC=CC=C4 | C8E1A623C692673C_C3CB6FCA4A8A1317_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC[N]3C(=C(C=C3C)C4=CSC(=N4)C)C)=O | D68304B7446AD9A4_3B2D54DB2B3EB239_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=N[N](C=C3OCC=C)C4=CC=CC=C4 | 82C27CAA8E9355EC_46F6FC9E8317435B_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(=O)CC3=CC(=C(C=C3)Cl)Cl | FB7369BA3200F9E7_0868A75FC1BB3B46_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCOC3=C(C=CC=C3)[N](=O)=O | 21E4930CB826DED8_7445D3535FD1778C_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC=C3)N[S](=O)(=O)C4=CC=CS4 | 1A61409DBC0D1427_49088EE885CCB60E_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4(C3=CC=CC(=C3)C)CCCCC4)=O | 31918D54F0F0B6AF_C0A80FE858691981_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN(C)C(=O)C3=NC=CC=C3)=O | 5FF5ECCA62E06A58_7265725B50B60FAB_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)OC3=CC(=CC=C3)C#N)=O | B4C2E8117E9698D1_E2F685866D8762A7_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC4C3=C(C=C(OC)C=C3)CCC4)=O | 20C97056DC92F63A_CA43DB93E3FDA9C1_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C[N](CC=C)C4=C3C=CC=C4 | 9B968F21BC9411E4_E8A5D72F2DE71E22_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=C4[N]3N=C(OC)C=C4)=O | 870386C9B15A7B97_CEBB33140B403253_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C(C)OC(=N3)C4=CC=CS4)=O | A9E47B5BB95AFAE4_91F81399BF38AAD9_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C(SCC3=NC(=NO3)C)C=C4)=O | 3A950EF0A08475DD_C8460B6FA4C4D788_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCCN([S](C)(=O)=O)C3)=O | 76CAD00F585F4B5C_3BB231CEF30F86FF_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC(C(=C3N(C)C4=C(N3C)C=CC=C4)C#N)=O)=O | 6858A581013B2013_AFA1EC4E273BE2DD_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC(=O)C3 | 16C37E16A347FB8F_5764772BA1610EE8_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)[N](N=C3)C4=C(C=CC=C4)F)=O | 5CBD29EE3139F366_96F882FBDE853CE7_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CSC4=C3C=CC=C4 | 0466C18A99FC4F44_6F494759D464BBCD_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)[N](C(=C3)C)C4=CC(=CC=C4)F)=O | 8CDDD58AB381B0AC_B4EE306C9F290287_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(=O)CC3=CC4=C(C=C3)C=CC=C4 | 9E2B3340D0C780DB_A175AAA62679BB6D_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=NN(CC3=CC=C(C=C3)F)C(=O)CC4 | 1D865EE8EBAC582E_2C6D5647EE0933BF_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC3=C(C=CC=C3)[N]4CC5=C(C=CC=C5)F | 4EF2FCC78C285BB6_EC5F38776D7C3240_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CC(OCC)=O)(C)C)=O | 7E14ADD1779F3EA8_84048EA0D448A5CB_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CSC(=C3)C(C)=O)=O | 984ED2C719B79C60_F0196641A4F9BE91_6038_UN | 24 |
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