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(C)C=C(C=C3)[S](=O)(=O)Cl)=O | BC76488F024B1769_1E26546F5E1D6B58_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C([N](N=C3C)CC4=CC=CC=C4)N)=O | 80B610791CCEEB54_5B35D0FEE2E136BC_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)N=C4C(=C3)C=CC=C4F)=O | 31CE69140C503C4A_72916DB285698268_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=NC=C(CC3=CC=CC=C3)O4 | A2F463F777DC0900_3B11D6129E78D800_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CO3)C4CC4 | 7D153DC7BA25E05C_E7CC8AC1B1231401_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C5=CN3C4=C(OCC3C)C(=C(C=C4C5=O)F)F)=O | B921CA545A36E431_F5EE9793689C75D9_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC=C(N=C3)OCC4CC4 | 0EA79B4351FF2722_C188AC7B3D164C2C_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4(C3=CC=CC(=C3)OC)CC4)=O | 24826093312E2E20_B5BCE765C87554BB_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCC4CCCCC34 | DE2E115EC2A0EB25_6296E2546AC1DA45_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCC3F | 8CBED185D99920DB_A95BEDAE82DD8719_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCO)=O | 2732ECF397FFC790_47D8CEB4B5EB21AD_6038_DP | 20 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC5=C([N]4N=C3N=CC=CC3=C4N=C5C)C)=O | 4732A39E3457B367_A624BFE00F5A374C_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCNC)=O | E08843DB7645F15C_15E62EE9994D33FC_6038_DP | 20 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CSC(=C3)C)=O | 8E035834C41187DC_51919FF4B1C7673A_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC(=O)C3=C(C=C(C=C3)F)O4 | EEBA3D863418E31D_18A8C343BD767B23_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(=C)F | 6A7BF10E83ADF92B_3E7B6E67DBDAA06B_6038_UN | 19 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3C[C@@H]3C4=CC=CC=C4 | EEC918F0BCDAA2E6_5291E42D88879C2C_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=N[N](C)C4=C3C=CC=C4)=O | 21ACC08955E063DC_5050C81892E22A8D_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CN=C(C#N)S3 | B5894A7C73EF320E_9D8676127B46DD7A_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CC)[NH]C=C3)=O | 0D1CBD72283569BB_222B62EC348FFEAF_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC#C[Si](C)(C)C)=O | FFDE66188B23DE5E_8D997903AFB6FDEE_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCCCCCCC)=O | CEC91DFB752EE645_C8D8BEB55C8BEE20_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C[N]3C=NC=C3C=C4 | AFE473389DC484BC_059D28A446A1D7BA_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CC3)C4=CC(=CC(=C4)F)C#N | EA2C9D9BF008E4ED_4BCDBDBA38602F17_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CC=C[N]3C)=O | 3B1C22FA664B144F_71262E3C8B987808_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CN=C3)[N]4C=CN=N4 | C4E241E68D57BD42_1ED3BA7A5EA12CD6_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C(C)C)C=CO3)=O | 27A1F922F3112558_5DA7344C600BFC11_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC(OCC[N+](C)(C)C)=O)=O | 4A70E8DEEC549571_63CD6EBA652C98CF_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)OC(=N3)C(C)C)=O | C03F213224118C07_C89CEB5575BBB203_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=C(N=C3)Cl)F | E02D4C9A36402B39_132CD0B0E0535076_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(N=CC=C3F)F | 22C496DFB48F693E_5D6DE80B4EA58CF5_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CC(C)(C)C3)=O | CB45CBE2B0A2A0EC_4E458A74303B0836_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(OC)C=C3)F)=O | BF00AD2F2D0FE8EF_00EBE2DB54C38A9B_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C(=NS3)Cl)Cl | 7A0DCE4925FFCA95_B74583705DA45981_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(OC)C=NC4=C3C=CC=C4)=O | 8D6AA8A7D9A82B93_A3CD42D5CB86688C_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=COC4=C3C=C(C(C)C)C=C4)=O | 0494F48262027758_B48AE68230A15F52_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C=C(C(=C3)Br)F)=O | 12AE19B2E262C1DE_88EFABE4CB692A5E_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3(C)CCCC3)=O | 049E3F173E02A20B_4B037D147A82A8FB_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(C)C=CN=C3C=C4)=O | D7B9BAABD7DAE95B_410A04087C417AE7_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CC(N)=O)OC=C3)=O | 9891874CECCD229B_B6B33FFF2F3BF809_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(C3CCC3)C4CCC4 | 20FDB89694900552_A91269EA5508669B_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(COCC3=NC=C(C)O3)=O | 22DBC772292C969B_2E564F628D4710B2_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN(C)CC3=CC(=CC=C3)C#N)=O | A3798F56E984EC57_B316FBF9C869B383_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C=C(C(=C3)[N](=O)=O)F)=O | F3CF814EF60DAB79_9EBC9CE8FB8DD9D8_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CC(OC)=O)C4=C([NH]3)C=CC=C4)=O | 2A27FD9EBE2EC3D0_A740C578C74E1C67_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CC(OCC)=O)C4=C([NH]3)C=CC=C4)=O | 7C54D890A0D2C851_54C27E31D2A2F2A1_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCC(=O)C4=C3C=CC=C4 | AF37F150C22ABCDA_D2E98090195EDCF3_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(OC=C3)C4CC4 | 69676790075510C8_5FE5B97FB43399AD_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CC=CC(=C3)OCC(C)C)=O | 238B61C5365EA474_E4ED1C114E999737_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3C4=C(CC3)C=CC=N4 | B4E14D612E631A32_1A21E0DE4A11D1FA_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(OC)CCOCC3)=O | 3CA45D914639F70F_0A927B76261EE3BA_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CC)(C)C#N)=O | 917CB199146BDB45_1821BB4F8485521F_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CC4=C(C=C3)N=CS4 | 08B338B75EA1A51A_3158B16A8B45513D_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCCCC[S](N)(=O)=O)=O | D24B5E4E80A3BB24_200D35BD55047737_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCN(CC3)C4=C(C=C(C=C4)C#N)F | E9543201F8A01506_01E884E85754FAA7_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C([N](CC(OCC)OCC)N=C3)N)=O | 0AEEC7127B61BEA6_03AE3EFC6B84F85B_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(SC)C(=CC=C3)F)=O | 108CE7CC7313834C_04A0A31FBE551D81_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=C(C(O)=O)C=N3)=O | F38FB1FB69C6DFAC_1C1805B923D50768_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCN([S](NC)(=O)=O)CC3)=O | C6FA899BA11DCF48_6FE190E10253EC4D_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCOC3CC)=O | D13AC2F3BD6AE8A1_3CD0710D3E074D25_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C(C)C)[NH]C=C3)=O | CDD78110F692DE21_5F70F7EF007F8878_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(OC)C=C(C(=C3)Cl)Br)=O | EC1545D2B51ECA9A_602A276B234C880B_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C[N](N=N3)C4CC4 | FE856E48E0B1F6B3_0FFAF1BA704F4606_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)[N](N=N3)CC4=CC=NC=C4)=O | B5B6384ADBB4C0B4_D8807E22434E0C82_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)(C)N3CCCC3)=O | 54A61B8DBB53B518_ED3FDECFF04DAE6E_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CC=C(C=C3)N4CCOCC4 | 1935B0191A46DA9C_5CAAD4CFC73DF641_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(COC)CCC3)=O | B4F5682E574B8517_D48F9CE006B3CD57_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C=C3)F)[S](C)(=O)=O)=O | DEE06559EFF176E4_7B08ED11A092F10E_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C(C)N=C(S3)N4CCOCC4)=O | 2FAF481AC6D05CC3_A31C3989EE326F6A_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3C[C@H]3C4=CC=CC=C4 | 17CF41DCABD116BD_8AF2BE0CF1187E2A_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=CC(=C3)[N](=O)=O)C(N)=O)=O | 090A85FA21B35CB8_33E6FBA590E7CD45_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[N](C)C=N3)=O | E9BD425FEA3EACB0_40E39B88D83147AF_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3CCC(OCCC)CC3)=O | F7A27D56DA4C2883_6B6F9F793EAA7537_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CC3=C(N=N[N]3C)CC4)=O | E8EA9430160590AE_886EC4A235876C9A_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(OCC3(C)C)C=C4)=O | 716CFCD1924A8A35_D3A0DEAFD06024EF_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN3CC(C)CC3)=O | 4DA22C24E33AE429_8D9F52A3EC639DAB_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C(=C(OC)C=C3)OC)C)=O | 88F00C9EE6F776BB_CAE568054CCC2ABF_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CON=C3COC)=O | A3BB2E36CBBE72DC_CE3AFD5AEB7E3050_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(CN=C(N)N)C=C3)=O | 778080D8E0670267_2D47B17089C1A8AF_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(OC=N3)C4=CC=C(C=C4)C#N | CDC424DCB73871C0_1A0F782AE98B1EE7_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C[N](N=N3)C4CCOCC4 | EDBFADB89D312818_F183504D5FE29751_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CN=C(C3=C(OC)C=CC=C3)N=C4)=O | DB9277886ED0A645_47BDE54C5453D4A6_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CCF)CC3 | 70C11151897DE865_BD3288412D095293_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=NC(=C[N]3C=C4)C)=O | 151F97283436697F_AA4D6599ECFE3536_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN3C(C)CCC3)=O | 4A36C0B1AE7E69A0_9462CD393EBABB90_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCC3C(N)=O)=O | B57E79E98EC4ED0F_A80A7A3B4C695E32_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC(C)(C)C3CC3)=O | 5C198F5B95D4C4D3_7322A6A8D807D66B_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCC(CCC(C)C)CC3)=O | F799F359450D594A_6F0C8EA76D4D7427_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC(C(OCC)=O)(C)C)=O | 03F55D626A99A497_3FF0161D5A06F035_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H](C)CC3=CC=CC=C3)=O | 3C67D7D9D5D0B590_13401695727D9E65_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3OCCOC3=CC(=C4)C#N | 6F97193229F0C244_84A73EB930946DC6_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(COC(C)C3=NC=C[N]3C)=O | C8271E3D7CD8F1AE_4EFF96591E88E674_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN3CCNCC3)=O | 076780B52FE61154_6AF0103F34F02B82_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CSC=C3C4=CC=CC=C4 | 5C1068FF481EE8A0_0287B7D9325CC638_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCN(C3)C4=C(C=C(C=C4)C#N)F | 7D9B523C19C84796_A29C2D7F0161555A_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CC=NNC3=O | 909387E3C6C07A9E_F1263C6A1E791E67_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC(CC(OC)=O)C)=O | 1F87A01B5F7963B1_A710D15FFE230CBE_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCC[S](=O)(=O)C3 | 697513A1BCA2483D_296C492EAECC935B_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(COC)CCNC3)=O | CD0C5D8B6A187A38_4B43153E0A641FD6_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C3=CSC(=N3)C4=C(C)C=C(C=C4)F)(C)C)=O | 9AAFF8948BA7CCDB_5515AA047EC48D90_6038_UN | 32 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.