smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CC4=NC3=C(CCCN3)C=C4)=O | 7442DF32C2F29CD2_57C8EF8C53004B74_6038_DP | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(C=C3)[S](CCC4)(=O)=O | 51D68E742C698660_2480C202801F29EC_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C=C(C)C=C)=O | A579C8306F8EA5B3_969D42BF947D8C06_6038_UN | 23 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CC4=CC3=C(C=C(OC)C=C3)C=C4)=O | 51C296246E1165E2_8D4F1D617D78D9A7_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CN=C4N=CC=C[N]34 | AF889EBA3DE2BA6A_1D081F0BF6E17DF3_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C5=CC3=C([NH]C=C3C4CCNCC4)C=C5)=O | 217A675D291356C9_3E8A378F278E868A_6038_DP | 33 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C34CNC(CC3)CC4)=O | 7BB5FAB2C410AA13_022938AD41D9A327_6038_DP | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(C=C(C(C)C)C=N3)[NH]4)=O | 4FBF7CC3EC8AE129_6F9130A90A75DAF9_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=NN=CS3 | 360555B1EF50B722_B013688416AAC28D_6038_UN | 24 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C4[N]3CCNC4)=O | 2CC5895414CC6419_1F023D6E6358655E_6038_DP | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=N[NH]C4=C3CNC4(C)C)=O | 29BC74B3EC0559F2_8B11A2B19420DFBF_6038_DP | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CCC3=CC=CC(=N3)OC)=O | B24DACFD51F10531_6FA5CD7422663068_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3CCOCC3(C)C)=O | B3B01103A9360DCB_5B79901F7D4583B7_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C(COCC=C)C3=CC=CC=C3 | 5E7765A563EBD335_B1247011351E0705_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(NC)(C)C)=O | A2DB28DB68DBDC2F_3CB3B7AA58C05DC0_6038_DP | 23 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CCC3(CCC3)CN4C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | 8029C7E41E678A85_C04C8CF987C38BAA_6038_UN | 44 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)[N](N=C3)C4CCC4)=O | 020472AFB10CEC6A_492E972B442F7194_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C4[N]3CCNC45CCC5)=O | 84D7287690ECD02E_495CFF037658045F_6038_DP | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C[N](C)C4=C3N=C(C=C4)C5=CC=CC=C5)=O | 0D99A67DC17EF2B0_AEB4EEB4DE8F3413_6038_UN | 34 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CC3OCCCC3(C)C)=O | 746B17EEB20815F3_821AADA3D849639F_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CC=CC3=CC=C(C)C=C3)=O | E8775EBF0B4742AE_E14E7A0C602E4688_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3SC(=C(C3=CC=C4)Cl)Cl | 4486197E296AC1AB_7CF1DC7E45A7A89B_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3N(CCCC3)C4=CC=NC=C4 | 3D93E91A92FF63D7_7BEC859B2C61D1F3_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC=C3)SC4=CC(=C(C=C4)F)F | 1903B13918A384C4_1421798FF93FF288_6038_UN | 33 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(OC)C(=C(S3)[S](=O)(=O)N)OC)=O | 7BD6796AB35309D6_9C022AED483307CC_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(CCCC)(C3=CC=CC=C3)C4=CC=CC=C4)=O | F2A02C5943C15F8A_F7E602939D337420_6038_UN | 35 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C([S](N(C)CC=C)(=O)=O)C=CC=C3)=O | 047CAF3A5235805E_6EB0F2FB7A4A267D_6038_UN | 32 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(C(C)(C)C)COCC=C)=O | EE3715C63C47067A_F9028AD9907CC7AC_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3CNC4=C(C3)SC=C4)=O | A35630C64A0660E9_D8378D88D8923D74_6038_DP | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C[N](C=N3)C4CCOCC4 | 4D01A070A192B372_EC23557B4F8BBF69_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C=CC4=C3C=CC=N4)=O | 09EB7AD643BE051F_D9E1BC04B8C14283_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4[S](N3CCCC3(C)C4)(=O)=O)=O | 2BF23FA5555FB7D7_E2FD57DD01FD4498_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=N[N](C)C4=C3COCC4)=O | A33A336C612A2320_39B9714CA59E89A0_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3COC=CN3)=O | 0890E54435DA411F_07CB566D7411C892_6038_DP | 24 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CC3OCCC3C)=O | 4B99444FF9A1D1F2_E32BB5514D3DA169_6038_UN | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CC3(C)CCCO3)=O | F015CC19880A5E35_401AF9207F83405B_6038_UN | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C5=CN3C4=C(CCC3C)C=C(C=C4C5=O)F)=O | 48D752A1BDB86A68_F7FDF874665BBE3B_6038_UN | 34 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(N)[N](N=C3)C4=CC(=CC=C4)F)=O | 0639716F843E19F7_69CC274F7C658469_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC=C4[N]3CCC4 | 7F1552AF182248A1_D4D6FE0E8DAD63E8_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=N[N](C(=C3)N)C4=CC=C(C=C4)F)=O | 24FAB0B86E43C178_F7E28D34ABA1EDA7_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(CCCCC)(C3=CC=CC=C3)C4=CC=CC=C4)=O | 0298BB7851C1865B_1D084A2D3D951CCF_6038_UN | 36 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4=C3N=C(C)C=C[N]3N=C4)=O | DAE181A588609064_D4F8FB3D86A0AA02_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3NCC3=CC)=O | 84FD057E6723C446_957378CF151EAE92_6038_DP | 24 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@H]3CN(CC[C@H]3C)C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6)=O | 9FD60B9723B39180_A2C0AC91744D1367_6038_UN | 42 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3[N](C=CC=N3)C=C4 | 53AB0A38A3CD3C5E_AD754C8AFE84D763_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CCC3=C(C=CC=N3)C4 | 38509B277C0A0F16_0FCB546F2C15B94C_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3(C)CCN3C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6)=O | 5592CECEEE61AD43_FC790A67164A7D92_6038_UN | 40 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@]34C[C@H]3CNC4)=O | 8AD680F57FEDFF52_750C8635C039C3F9_6038_DP | 24 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3SC=CC3=CN=C4 | 5D7B57CECAED1972_752B1D0A23395FF3_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CC3=C(COC(C)C)C=CC=C3)=O | 9E2FDA28C4C7E81E_6BEBCA966A9930DE_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=NC=CC(=C3)C(C)(C)C)=O | 960C406663A34670_E80EE58D8938C42A_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCN4C(=O)C(=CC=CC3=CC=CC=C3)SC4=S | 77AB81025A3001D3_C13555C607D336D5_6038_UN | 37 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@H](C)C3=CC(=CC=C3)C)=O | DEB97732D27FD193_A139747DA0368259_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3NCC3C)=O | CA3E5008501F822F_946D6EAB861DB201_6038_DP | 23 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(N(C)C)(C)CC=C)=O | 9ABDBC6D7E34AFCA_811B572552EC17F7_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4=C3COCCC3=N[N]4C)=O | 5009A9633D7CD21D_DA6ACC48A8975903_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C([S](NC(N)=O)(=O)=O)C=C3)=O | 1CB3686D2D65A558_F3148547B427C408_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC=C3)C4(F)COC4 | 4C38DB30C2336E87_61B0BD53E25ECE72_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=CC4=C3N=CC=C4)C)=O | 70C36C2EA447ADCC_1212B7ED4F7CE1AA_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CC4=CC=C(C(C3=CC=C(C)C=C3)=O)[N]4C)=O | 78CA3B9236369901_8EA12877A2DC84BC_6038_UN | 34 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC4=C3[N](C(=N4)OCC)CC5=CC=C(C=C5)C6=C(C=CC=C6)C7=NC(=O)ON7)=O | 7F65437B2905E64C_B8EA9F1C4F5D7428_6038_UN | 49 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C34CC(OC3C)(C)C4)=O | 6C31244D72DD31F7_A4E04E2C8B8699A2_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C[C@H]3CCCNC3)=O | 79035F3DE7A7015E_F502B95D0919EA71_6038_DP | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=N[NH]C4=C3CN(C4(C)C)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7)=O | 27D59EA9BE025637_E733C4A4EE1521C3_6038_UN | 45 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C[C@@H](CC)C(C)C)=O | EE5258451D978D0D_FE3DBD84A7D4203F_6038_UN | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=CC(=C3)C(N(C)C)=O)=O | 916F913A0997AA12_B31050F383FE1E3F_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3CCNC34CCC4)=O | 4800D50D2CDCB628_AD76884230C562CE_6038_DP | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CC4CC3CCNCC3CC4)=O | 4205DA3AD502BA0D_D9562E9EEA37B045_6038_DP | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC=C3)C#CC4CC4 | C32DAAFB2B374DFF_4E46EF15D4552BB1_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3O[C@H](CN(C)C)CC3)=O | A6430C10FD48C181_A69E1167671E2B82_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=CN=C(C(OC)=O)C=C3)=O | EA38D7DC3536BCC1_49F57369A4E356E6_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@H]3CC(CN3)(C)C)=O | 94E302B8A271DFBD_1E469C87992B2F43_6038_DP | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C34CCC(CO3)C4 | F1C615C6DA559AEE_883FF4D7F0E5314F_6038_UN | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CCCCCN3C6=C(C(C3=CC=CC=CC4=[N+](C)C5=C(C4(C)C)C=CC=C5)(C)C)C=CC=C6)=O | 91F9DE834373D362_E70EBA623B1AE62B_6038_UN | 51 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@@]3(C)C[C@H]4CC[C@@H]3O4)=O | 563E5EF78EA75630_591A146FDF915A03_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CC4CC3(CCNCC3)OC4)=O | 7746A5E82D2F4456_5E887EEB466247B0_6038_DP | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4CCCC34 | 45F6C45162523047_1918806201D6E67C_6038_UN | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CCC3(CCC3)OC4 | D57D7BBCB7DFF4BA_49F8E00D606956C2_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC5=C(C=C3)[N](CCC4=CC=CC=C4)N=N5 | A3B3808050BDB512_D0308D2317EA1CD8_6038_UN | 35 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4CC3=C([NH]N=C3C)CC4)=O | 638F367421654FB6_90FC0A00BDE1D7EF_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)CSC3=NN=C(S3)N5C(=O)C4=C(C=CC=C4)C5=O | B8F41D028EB0BC2E_F99FD99B26DB9597_6038_UN | 36 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C34CCC(C)(CC3)CO4)=O | E1712A863DFFBEB3_0ECBDE9AEE71C741_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3CC[C@H]4CC[C@H]3O4 | EE6B9E066DF40314_80E5B5EC4953EB5C_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3([S](N)(=O)=O)CCCC3)=O | 3A520F09B037245D_D8D1EE8CFF55B7AF_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3CCN(C(C(C)=C)=O)CC3)=O | 75223778A43E16C4_45EDB3509C4E4A61_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=NOC(=N3)C(C)C)=O | 5B2F927A4F5EDE1C_5AB3C24B6AC8DE18_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@H](C)C3=CC=C(C=C3)C(C)(C)C)=O | B41EC02F1B6206FC_129164B712A90C33_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3CCNC4(C3)CC4)=O | 47BF8F729D633073_2A7066608129328C_6038_DP | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC4=C(C=C3)N(CCC4)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | E7EE22B021601DD5_86B5B15E3975D26F_6038_UN | 45 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C34CCCN3C(=O)CCCC4 | B1D61D969EE2E8B9_C761C92DCCF37C3E_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C[NH]C(=C3)C)=O | B29890D4C6CFCA99_CBDD23C3B903151A_6038_UN | 24 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3OCC3(C)C)=O | 4B8B6399F53CDC2B_C03BF29E70643B15_6038_UN | 24 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C7=C3[N](CC(C)N(C3)C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6)N=C7)=O | 24A9ADBD5F716C23_AD6703534F603E8B_6038_UN | 45 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@@]34C[C@H]5C[C@@](C)(C3)C[C@@](C4)(C5)C6=CC=CC=C6)=O | E740986157C964D0_E46D9B170211972F_6038_UN | 35 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3(C(OC)=O)CCC3=C)=O | 8933BA222CD82917_BE04883BEF92F472_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@H]4[S](N3CCC[C@]3(C)C4)(=O)=O)=O | 90CF807895F5A9F3_73D588AA5DBB3625_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CN(CCOC)C)=O | EDA56E58C2DA50A0_2FE670FB30A8354C_6038_UN | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=C(N)[N](N=C3)C4CC4)=O | 2BCBDB175614AD11_C788E4A4FA0B6C25_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(C=C(C)O3)[NH]4)=O | A5FF08DFC9EC9C66_911B74AACBE0DE35_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C[N]3C=CC(=N3)NC(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6 | 9164EC9DAFADA858_0E4D66E9F95AD2DB_6038_UN | 42 |
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