smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CN(CC3=CSC(=N3)C(C)C)C(C=C4)=O)=O | 8D7E89EDD79D79D1_367260AD3C42E435_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(OC)CCCCC3)=O | 7ED8C3077B0F0D38_B995D6F7674D614F_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H](C)OCC3=CC=CC=C3)=O | 5A5B9314BC279C65_8D295C75F7050DF0_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[N](CCCC)N=C3C)=O | 3F02D1AB1F2572C6_D522050EE978A9E1_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)(C)N4C(=O)C3=C(C=CC=C3)C4=O)=O | 495D8FBAA5ABB097_AF5BEEAF518F79C3_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC[N]3C4=C(N=C3C)C=CC=C4)=O | B3CE0B3456476F5E_C101533BA272A9AC_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)=C3CNC3)=O | 3B62890F38F65BCA_82E5836A0A9A002F_6038_DP | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC(=O)C3=NC=CC=C3 | FEF90AF73C12BFD6_52CCBDA9D5AC9A82_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC(=O)C3=CC=CC=C3 | 74A35FDCBAAC8197_290F16D2BC2821A9_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=C(C)C=C3C)C)=O | 282DF0563D5514F8_6F7457BA7873CDA4_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCCC3CCSS3 | 7AE3467AF9E201DA_AC7CCEC4FA6BACB8_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3N(CCOC3)CC4CCC4 | 20630DB5A011B1CA_5319C8187FB75E4E_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CC)[N](N=C3)C4=CC=C(C=C4)OC)=O | 67ABA792A2686CBD_3FB4A955F303E63B_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3)[S](C)=O)=O | ACE90A4C3ADC9307_0A91A47C24C76DFB_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC=C3)F | BF30C6BE6C117063_F7556979CD9C3DD5_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(N)N=CC=N3)=O | B799B491CD10C572_19C4E8C274CD7BE0_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3=CC=C([S](NC)(=O)=O)C=C3)=O | C31D40E285C9862A_7C03B0F9F370F292_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NC=CC(=C3)N(CCCC)C)=O | AFCF2A1948565810_9F6328C3122E4220_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3[N](=O)=O)SC)=O | 3A6A61D78ABF3ADC_5963623090014C27_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CSC3CCNCC3)=O | C9295AAD6F941FC4_5FF709E6A48737EF_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C5=CC3=C(N=C(S3)N4CCCC4)S5 | DB563FA3D8D9D2CA_A0FBF1D9DAF3855D_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NOC(=C3)CO)=O | 4C5E4E8305E16D44_7075534524F52589_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4(CCOCC3=CC=CC=C3)CC4 | 11717AD2945E5764_31FC9B8A9421662F_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CC)[N](N=C3)C4=C(C=CC=C4)C)=O | 39DD8E55ECCEB933_89E9E1E8F82AFB4E_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C[N]3C)=O | E89B14F700E4FCB1_54AA04D12597338B_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3=CC=C(CC)C=C3)=O | B941C79642FB43EF_6D444E68A1654075_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C=C3)[N](=O)=O)C)=O | 683AB02CCF6819A9_19808E551B42CE9F_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CN=C[N]3C)=O | 71240FA89AECD9AA_E79298989036995B_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3(N(C)C)CCCC3)=O | 69079F774D3EDF7D_B779BE6C110875D7_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[N](C(=C3)OC)C)=O | C79987C658677AE4_470D929871728D78_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCCC(N)=O)=O | 15681B1636C6F8CB_3626AF11BCA2FEDD_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=COC(=N3)COC)=O | D82F3A1097EF3BC8_51A8DFBA60F60425_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CC3(C(C)C)C)=O | 2D9D85AED2C4A0A4_C9099E654EB4FF9E_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C(OC)C=CC(=C3)F)=O | BE504EB853EC958C_7627F8EC11B024EC_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC=C3)[S](=O)(=O)O | F463C355988B1CD9_55E104D6466E3360_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CC(=C(OC)C=C3)F)=O | BC3E1C832022F449_0214D85698AE6B9A_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C(C=CC(=C3)OC)OC)=O | 3B22C9FF55EA0313_DA4E09099F5F7BC9_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC(=O)C3=CC=C(C=C3)C4=CC=CC=C4 | 2AA459B9C34E04A2_DB8448EAE896FAB5_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=[N](C=C3)=O | 079AC0B75070069F_71BBCF90DB9241E0_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[NH]C=C3C4=C[N](C)N=C4)=O | C3C82ACB0C3967A9_247B04D58B00BF8C_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CC=CC(=C3)OCCN(C)C)=O | 693E956DD014994B_2F1B6BB3E572ED21_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN(C)C(C(=C3)CC)=O)=O | 89652426371EBFB4_702C34A5F304D394_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3)[S](C(C)C)(=O)=O)=O | 30D4B2AB93D4453E_D0CCC1149820FF1B_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[NH]C4=C3CNCC4)=O | 95FE15DE6799B63A_FFE5E9159147FAA3_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=C(C=C3)C4=CN=CN=C4)F | B59714424B98DF0E_CB2F6BF57998C63F_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[NH]C=C3C4=C(C)N=CS4)=O | 718BE1B16FD94549_9A76C924AA4233EA_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CSC3=NNC(=O)N3 | 845F9FF3F3793246_182A8B7D13FCFA00_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CSC3=NC(=CC(=N3)C)C)=O | 5DA802253E5FAAA9_B883C360B27EC0C5_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3C=CC=CC3=NC(=C4)C5=CC=CC=C5 | 0AA12C03FA909807_D22948339879AEAC_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C(=C3)OC)C)OC)=O | 3181D86470F0DB51_2ADB55CDF2C96250_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CN=C(C=C3)OCC4=C(C=CC=C4)F | 141433BD79D9B382_E0D59C1B20DB4A68_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NOC(=C3)CSCC)=O | CFA725E13658FFED_5857F093E102379C_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H](COC)C)=O | 95CB1905B1BFD1EC_0E28EC1A7B57ADDE_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NC=C3)C(N)=N)=O | 6AD37DEF82D11C91_5F52643A3BBAEFC3_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(OC)C=C3OC)OC)=O | BD77F7789F4A16EE_3F1C171249EA716A_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CN=C(CC3=C(C=CC=C3)F)S4 | A104C7107FEC73DF_4EC9488E906D57BA_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC4(N3CCN(C)CC3)CCCCC4)=O | 68FA6AB26326D2F3_829E775F56077DD7_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCCCC3=CC=C(C=C3)F | 80DC4CD460291530_BC2929A51BCCE23C_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCCC3(C)C)=O | FA18C91BF466DEA0_10E51CA499A1C960_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3CC4CCC3C4 | 2897B666424C6D53_D8FEEA351B636977_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3N(C)C(CC3)=O)=O | 0428F8A07FFC6004_E297AD7B6E7BB004_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C=NC=C3)=O | 3D2A1FC54828BC8B_289813AF47F7BA2D_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=NC4=C(C=C3)OCCO4 | 2CF094D061108667_7AAAABC860A22F2B_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C[N]3C(=NN=C3C=C4)C(C)(C)C)=O | BCBF29FC0989EA60_A1F2FD940908B3E1_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC4(CSC3=CC=CC=C3)CC4 | 4F0B843C86FE826A_19D289A31F40F071_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[N](C)C(=C3)N)=O | 9DB7FF0FDCFE8AC7_C5CB088C33D91ECF_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=COC(=N3)C4CCC4 | 26436EE99155E8DB_2D4D3D79021D7D7D_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[NH]C=C3C4=CSC(=N4)C)=O | F24F8EBB572FCB2E_06791C1BA240F29D_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C[NH]3 | 87358BB2DF081A82_A39B2E4F71A24986_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C3=C(C=C(OC)C=C3)C)C)=O | B8EEC046D6AE2B68_4A0180AF4ED01ED2_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCCCCN3)=O | 517EA005EF5429EF_CEFB7D2BB17B9C1D_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C(=CC=C3F)F)F | 1E61AD26B0DEAE58_BB51FBC8D0F3DFFB_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCN(CC[S](N)(=O)=O)CC3)=O | DC3962DD23630CB7_423F42BB3F2B0AAC_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(N=C3C)C)C(C)=O)=O | 4F4D8A7C6F818CBF_EDECF0796B17192D_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CC(C(C)(C)C)C3)=O | 1974BE34F6B86CDD_81DB40308ABF39E5_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(OC)[N](N=C3)C4=CC=CC=C4)=O | EA4F4F6FCBEF452E_168DB77208BDF90B_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=COC(=N3)C4CCCC4 | C92650A324585E2D_2A1A12F5A5FC1CD1_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=COC4=CC(=C(C=C34)C)C)=O | 39DBB2824DB62DC7_4AE67C32ED508416_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3)OC)=O | F2A8C6EDB0B81491_FF7FDF44CE8611BB_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CN=CC(=C3)C)=O | 692251DEC917324E_D2D6F89ABB7F249B_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(OC)C4=C(O3)C=CC=C4)=O | AA3358C0A11ADCA4_50F949B9F9425AF9_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(CC=C)C3=CC=CC=C3 | 53506641B28329DE_2C533C3ACD14CEA8_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC=C3)SCC=C | 1E1430C85F52DCED_E647FEAA197E3914_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(OC)C(C)C)=O | 692A1B5F3C3CC23E_1993B9531441C2BE_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC34CC[S](=O)(=O)CC4 | 68CCAFE78B020F27_2807F3077684DFC5_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC=CN=C3 | 64978EF4C496F3DD_D3F1F290CDA0CF02_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=CC(=C3)[N](=O)=O)C(OCC)=O)=O | F6114F1885BB04C3_D7B02E518AB6B3DE_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCCC(OC)=O)=O | D56C8FC4C2B85F60_348AA81ED30278EA_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)ON=C3C4CC4)=O | 1FD6F371C5E99E0B_7DB1960F64C778C3_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C45CC3CC(CC(C3OC)C4)C5)=O | F953D93DD0C53DC6_8866E655787A1274_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(=C)C3CC3 | 332F69ED77CAFF5B_348F140F4CD39B1B_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3)CC(OC)=O)=O | F5F0316801AFE4F3_92998ABDDD43F1B4_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(N=C3)SC=C4 | 3A1167DA5E9BA01E_A010F937111E9545_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC(C3=CC=CS3)[N]4C=CC=C4 | A90673E9A5ADC9CE_3DDDC061950E146E_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C[N](CC)N=C3)=O | 3A54E75B374E813E_3C4639C254D845B2_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[N](N=C3C4=C[N](C)N=C4)C)=O | 2E98C071692A5719_BE26121F02AC6681_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CCCCC)(C)CC)=O | 1F56B07425267E96_D676506BF71F06AE_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3OCCCO3 | 5A0C1CD1370CAC94_50E63DCB4FFBA0B4_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3CCOCC3=CO4 | 2F079C7D128EA78F_F3BD15890859F8B6_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C(C)OC4=C3C=CC=C4)=O | B945CE2B515988A9_5AE30EB46C584CB9_6038_UN | 27 |
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