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=CN4C(=O)NN=C34 | 9AB5F7DC739018A7_4E856D410A17F979_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CN(C(=O)C3)C4=CC(=C(C=C4)Cl)F | E4ACE3153A1AB44E_04BD0829713EE294_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)CC4=NN=C[NH]4 | 8C83B5A2E4CC1DF1_BF6BA7A1D14672DB_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(OC)C=CC(=C3)[S](=O)(=O)C)=O | 40823011A8FCBA11_C253573E9BAB9FB0_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC(CC#C)C3=CC=CC=C3 | 32501856ADD967AD_EFF55E0E67321D96_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(N(C)C)N=CN=C3[N]4C)=O | 02946156BCA7D412_5FFDD1D07E197E2C_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C(C=C3C=CC=CC3=C4)OCC#N | C20FEE1C7FE3FD30_D8D8D4D2207E725C_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCCC#C | BF172A77D46244A6_BA404B84A2844AA8_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=C(C(OC)=O)C=N3)=O | 0BCEE7C3A896563F_D96809E9C49AD13B_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC=C(C=C3)C4=NC=CN=C4 | 94AC3B40FDAECDBB_6CA1C794D1A38535_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[N](C)N=C3C(C)(C)C)=O | 83EEEC5B10B2C936_514FC958FDC49A75_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCN(C)CC3=C(ON=C3C)C)=O | 1889ABE42845608C_544259A872B707C3_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NC=C([S](N)(=O)=O)C=C3)=O | 0888031E5B428269_751A5B6D37B1C9D5_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C(C(OC)=O)C=CC=C3)=O | 1670D7A565E4CE13_D77E4BAD5252E632_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C(C(N)=O)C=CC=C3)=O | ECE835B4A01CA40A_1402B6756530F7FD_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(SCCC(OC)=O)C=CC(=C3)[N](=O)=O)=O | 5BA5E1D899E6C02C_092A05EEBE0331B3_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NN(C(C=C3)=O)C4=C(C=CC=C4)F | 4B859A439F3B26B3_411920EFA41CC0F7_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(SCCOC)C=CC(=C3)[N](=O)=O)=O | 7B35121FA111F61C_6FC93D8F2314843F_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CCC)C(C)C)=O | C17A2BA6FDA81674_D1A27612A2BBCD02_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CN=C3N(C(=C(C)S3)C)C4=O)=O | D17B386DE495EE10_9ED2604DAE67F3D5_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(N(C)C)C3=C(C=CC=C3F)F)=O | 81CDE6C94433A4B7_611C2F3FBEDF47B5_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCCCCC(C)=O)=O | 29BA292E900D4E83_F7DCC1695D8514FD_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCC3=CC=C(CC(C)C)C=C3)=O | A5C407E301F47E7D_BCDE79AC5C1C5056_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(O)C3=CC=CC=C3)=O | 5FEE13407C72E5AE_C433665602D49256_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CN(C3=C(OC)C=CC(=C3)C)C(C=C4)=O)=O | D68E22AC6E81FA48_0CC48E90B4F95E8F_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CC)C3=CC=CC=C3)=O | BC47738680E909B7_687E228FA0133785_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=CC(=C3)C)C(=O)N)=O | DB915C37F847BDC2_5A03C7BF1FD4F61F_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CC)[N](N=C3)CC(C)C)=O | 1B98AC53D0ED5884_35E74ED0B1062CAB_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3N=CN(C)C3)=O | 26941835F2B2E7B9_F3A981B0AB4A59C9_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC5=C(C(=C3)OCC4CC4)C=CC=C5 | 3525DC0C75006DAC_5769D40766DC46C4_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(C=C3)C=C(C#N)C=C4 | A3AB3A953FB9A17F_291A7EC72E33D79C_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)[N](N=C3)CCOC4CCCCO4)=O | A3042B469CE16398_2BC1DC06BF7CB242_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NC4=C3C=CC=C4)N(C)C)=O | 929D94D520F02C38_9F32190428138214_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(SC(CC)C)C=CC(=C3)[N](=O)=O)=O | 56890148689AA966_CC6CC7FCF155B5DB_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CC=CC4=C3C=C(OC)C=C4)=O | 428D0CFC8C7B209D_CF12C7AF10F7E5B6_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=C(C(C)=O)C=C3)F)=O | E7E938043F66379F_CCBB9D15EFF9BD16_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3=CC=C([S](CC)(=O)=O)C=C3)=O | 91059219081C9F58_D30EAE472406B8A1_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCOCC3=CC=C(OC)C=C3)=O | 13EBAC41AD27C8DF_3970BCE17472D2D5_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3C(N(CCCOC)C(C3)=O)C5=C4OCCCOC4=CC=C5)=O | A8AF584F12CCB095_CE6A9AC42144D6B4_6038_UN | 38 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(N=C(COC)S3)C)=O | 1BB1825A4DDC9C16_78DF411B74DD8DAB_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)N=C(S3)C4=CC(=C(C=C4)F)F)=O | 92677BC3A1DF8448_CB11E6624655B18D_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(OC)N=C(C=C3)C)=O | 811F8BBF103932F4_5711DBC83038ED14_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(SCCCC)C=CC(=C3)[N](=O)=O)=O | 19DB21BE00729F5B_B35038D9F0E17D49_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(F)CCN(C3)C(=O)OCC4=CC=CC=C4 | B13AEBB89CC4730C_CEE5E6E31A767621_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(N3C)=O)=O | 56F726DFE7A28494_3199F4AAC7929E9E_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[N](C(=C3)C)C4=CC=C(C=C4)C)=O | D16C30E1F597A8AB_63DD6090D9BB9174_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC(=CC=C3)F | F92EE2BDBD694AE1_3657F597DCE43515_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C([P](C)(=O)C)O)=O | C1A84BE85AD10159_431DB41B302D7F9C_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=COC(=C3)[S](N)(=O)=O)=O | 9280BDE7BB3E5E7E_97819CEC84D085CF_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=NC=C3)OC4CCC4 | 76BF253232FAF689_06CA964E6CA65702_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC=C3)[N]4C=CN=N4 | 8F467BF0E158CED0_AA8C57A80308C9AC_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CCC3CCCCC3C4 | DC746F2125C492CE_66AA3E7C842D459D_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C[N]3N=C(C(C)(C)C)C=C3N)=O | 8C73D62E2E0AF734_970F44FC5E4EB7E6_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=CC(=C3C)C)[S](=O)(=O)C)=O | 49A08E228BA98F27_0C4335D9E9687E14_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NC=C3)OC(CC)C)=O | E4B17288544C1D0A_D3B40A12955503E8_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(COC3=C(OC)C=CC=C3)=O | A39CE666DEECDF41_ADC38863A3B010BA_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CC(C)C)N4C(=O)C3=C(C=CC=C3)C4=O)=O | 5426A6021898BBED_0E6DB5D0FB5ADBE8_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)[NH]C(=N3)C4=CC(=CC=C4)C)=O | 35D2E9C2624A0C0A_6B56236C9E27A91F_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CN=C3C=CC(=CN3C4=O)Cl | CFDBCCA4A77F7DB7_ECB350F8FFAD3A43_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CSC(=N3)C4CCCO4 | 423D4E1B1D99E044_EB85F18CD81AB70C_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=N3)C(N)=O)=O | 393A1B1AACF2A973_E32D416872A9611D_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC4C3=C(C=C(OC)C=C3)OC4)=O | DC46FABFE7469FC6_E88D29FA3F95D587_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C([N](C(CC)C)N=C3)C4CC4)=O | 7CF00D9BD2A6A652_17BB7D56D81233A0_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCOCC#C | 40343598DF219ED6_D1CDE0CE87201961_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(=O)C3CC3 | C9DBD8A081D11463_155AECCEA8E93C0B_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC4C=CC3C4=O | 341C4B4C12E884C2_5D98AAF3E350B4C3_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NN=C(O3)C4=CC=NC=C4 | 916417E88707AF86_F3200EE41E7DDD36_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CC)OC4=C3C=CC=C4)=O | 9989CEB4C55AAC15_AAB4A278C4C25953_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(N(C)C)CCCSC3)=O | FB325FC9E9C3E56F_EAF9306D9F0CBD06_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CCCCCCCCCC)(C)C)=O | F5B8D573BCA6C344_03A4F1104649C4D8_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=N3)OC(C)C)=O | 259F2C2502935AB6_0F3F385D7730AE1F_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=CC(=C3)C(OC)=O)C)=O | 44D43F4AD23BB82D_DFB0CD132A2015E7_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=CC(=C3)B(O)O)F)=O | 0D59DCBEE54A3ECD_EA509702E8128557_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCN(CC3)C4=C(C=CC=C4)[N](=O)=O | 7916CEF1F6FD014A_D688EFE70D7FDDE9_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CSC3=NC4=C(N=C3)C=CC=C4 | 59F0826C961E49F6_94552F050F1A311B_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3=CC=CS3 | 859BE1E45F0AD32C_763F17DD1EE67467_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCCCC#C | A0B29AA4B7C9B72F_5E0223B4BD74D51E_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC(SC)C)=O | 3CD2DF60C9A1D0DB_642C9A4F595D7E9C_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC=C3)C4=C(C=CC=C4F)F | FDF192C62DCACFEE_D0CE1E6153A7D3B5_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C3=C[N](CC)N=C3)=O)=O | 4C2909EFA241FC20_163DC36FAB458170_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC=C3)C4OCCO4 | 566517638C714101_8829BFACEE289B9B_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)[NH]C(=N3)C4=CC=CC(=C4)OC)=O | AE0AFFE68EFC9765_5E8D9017D920B85D_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(N=C3)C=CC(=C4)F | A8C98E64EF64CECF_D18734E524AB15DF_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C(=C(C)N=C3)Cl)Br)=O | F3122634A415D181_4728A5B14A54C1C5_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=NOC)=O | E588468A441A5D3D_28292F61038691C1_6038_UN | 20 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(CC)CCOCC3)=O | 18FC23268E3C5C7C_898F7563107CD111_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)OCCC3)=O | 82C1619A2C52D9E9_65D1BF6C8F43BA15_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC[C@@H]3CCCN3)=O | 7EEA8094273E06AE_5CCD9C9D8153C290_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CC)ON=C3C)=O | 8480BC0A5A48C05B_BE5CD996BC7F1B0D_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3N(C)CCCC3)=O | C0E351609D91CD1B_93B9100B762C2927_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC(C)(C)C3=CC=CC=C3)=O | C3DF1D97AD08F83F_2C1CB86D462A1CC3_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CC3=CC=C(OC)C=C3)C)=O | 286B2A6E85B46DC4_06A7CF19E663DE3A_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)C3CCOCC3)=O | 4D1D6C5E9951EC52_BB5DEE6DC35B2A49_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(C(CC)(C)C)C=C3)=O | DD07DD0FF5A3A6EA_72CA3EBF83D93E7A_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H](OC)C3=CC=CC=C3)=O | E643D719E92152DC_FFA6F223C819DD69_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C(N=C(C)NC3=O)N)=O | C25F8284AF81A0B3_9771A0D809739DAE_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CC)[N](N=C3)CC)=O | 38106FC79905475A_FC1FD3351DEEDF54_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(=C(CC)C)C)=O | 1DA80173D867D3A7_BAF14048490D023A_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC(C)C3=C([NH]N=C3C)C)=O | 4AD3C6BE5DF2A9C2_1B75CC23F921D60F_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC4=C3OC(N4C)=O)=O | CFD83D511B31AB45_7881E41C94AE1CD9_6038_UN | 27 |
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