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(C4(CC3(CNC3)C4)C5=CC=CC=C5)=O | 386E8B7002E82266_5CAE374EF5F766EA_6038_DP | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(C)(C)OC3=C(C=CC=C3F)F)=O | 9C3B2528042A0E31_1D50854ED1421CFD_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)COCC3CCCOC3 | BF3B852BDD666B9C_6A4DFAE5B33CF03A_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(C=C(C(OC)=O)C=C3)C=C4)=O | AA1E182AA501D0E5_9960CBB9AD017C12_6038_UN | 32 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CCN(C)CCC(C)(C)C)=O | E2480210196A147F_01577118FFFED4F2_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4=C3CCCC[N]3N=C4C)=O | 32533E91CE900C8D_A74D29A29AF2E949_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=NC=C3[NH]N=CC3=C4 | 60E75B844C29022C_2A7AC38E2AC9DA7F_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC=C3)N=C=S | 10572240BDC9AF44_95F3E059F8E88ABD_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(COCCOCCOC)=O | 271FC9783D19B873_62E9203906822290_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3CCCCCN3C(C=C4)=O | 4C494DDDF55AD2A7_BA6D937422EF34DF_6038_UN | 30 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C[N]3N=C(C)N=C3C)=O | D335F719BBE7C70F_3043A05900CE538A_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CC3(C(OC)=O)CC3)=O | C7C02E3F42A17A2E_18AFED35C38A8DD5_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C35CC(C3)(C4COC4)C5 | 29268B7480CD6B4C_FED0AA55E34F4813_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CO3)C4=CC(=C(C=C4)F)F | 64F418ECE1081AFB_63E1A30372D688F1_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3C4OCCNC34)=O | A030593F17AD2FE4_A5DFAF6AD5623735_6038_DP | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4=C[N](C3=C(OC)C=CC=C3)C=N4)=O | B34CC8A4F1B28C04_22BDC8A8CCBB0FDB_6038_UN | 31 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C[NH]C(=N3)C4CCN(CC4)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | 596615882A2A1C0A_23DD02D958CC4DB4_6038_UN | 46 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=C(C=C(OC)C=C3)C)=O | 547782E2BB4A7D0A_B2635573E7A9AADD_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C4(C3=CC=CC(=C3)[S](C)(=O)=O)CCCC4)=O | DD18535E7CF12B1D_86D867BA982CD527_6038_UN | 33 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C=C3C)OC)C(OCC)=O)=O | FA9093295C434231_8F13A347A4C293BD_6038_UN | 32 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C[N]3CC[S](CC3=C4)(=O)=O | 110F174CBE6E1A72_98068145A1A8FD2C_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(C3=C(C)C=CC=N3)CC4=CC=CC=C4)=O | 58877122F0E48CA2_F9B4743D5EC3D7BA_6038_UN | 33 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CCF | 6295D9BA99FD5162_5631CBE40CFE91FE_6038_UN | 22 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CCN(C)C(=O)C)=O | 77D04CBE61167535_9BBA31034845D514_6038_UN | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C[N]3C=C(C(N(C)C)=O)N=N3)=O | EC2E460D0BA3AE7F_1C808E604FED38B8_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3C=NNC3=O | A915609208DD6977_2230165D3CA883F9_6038_UN | 25 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC4=C3N=C(N)O4)=O | 372D47AB25893E16_CC1B3749D6FDAC94_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C(=C3CNC3)F)=O | 1A6C7930B778BB67_FAB5DEA38CE64AE6_6038_DP | 24 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC([C@@H](OCOC)C)=O | 096A6A79B543432B_756F838303D11B26_6038_UN | 24 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(N=C3)C=CN=C4 | 66A9390D2C24C005_5546DA1C1973F4F2_6038_UN | 28 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=N[N]3N=CC=CC3=C4 | 86577C2EDB4DE1AB_A344F72604FE21D0_6038_UN | 27 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=N[NH]C4=C3N=CN(C)C4=O)=O | 3C29114C1FDDA39B_B601633F1D1EE975_6038_UN | 29 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CC(C)F)=O | 782082447EAEFCC3_C13AD19C83311813_6038_UN | 22 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(CC3=CC(=NO3)CC)=O | 9E7A16BB983F7E86_81D1E0409C65BBB4_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(C3=NSC(=N3)OCC)=O | 6B6F34CFC4BD3293_4F650E87B17B707F_6038_UN | 26 |
CC(C)C1=CC=C(C=C1)[C@@H]2CCCC[C@H]2OC(=O)CC34N(CCC3)CCC4 | 7005E1B7DAD96931_5C396C77B301F768_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CC3=CC=C(OC(C)=O)C=C3)N5C(=O)C4=C(C=CC=C4)C5=O)=O | 12EF4F9357FEDC10_EF00E5A09A1590CB_6038_UN | 39 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CSC3=NN=C(O3)C4=CC=C(C=C4)F | 4077227AD538BE0D_AD4F0A9ACEF86295_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC4=NC3=C(C=CC(=C3)[S](N(CC)CC)(=O)=O)[N]4CC)=O | 96EF1BA7C36B42CF_46EBCCC3BA9EBE1A_6038_UN | 37 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC=C3)C(=O)C4=CC5=C(C=C4)OCCO5 | EF1136EAF80BE652_588CA04408574F2F_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CSC4=NN=C(C3=CC(=C(C(=C3)OC)OC)OC)[N]4C5=C(C=CC=C5)F)=O | 8BB69F166B3262CB_422D36ABA2D0342A_6038_UN | 42 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)COC3=CC(=C(C=C3)Cl)Cl | AC36155413820761_764CAEB236AB1827_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(OCCCC)C=C3)OCC)=O | 195095241594705D_9AE30A3FE46F490C_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCN(CC3)C(=O)C4CC4 | 26282E5201849016_A46E4BC713132D4F_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C=CC(=C3)[S](=O)(=O)N)=O | DAC95CBA80AE2BF2_2548B714B38B1611_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(CSC3=NC(=CS3)C)C5=C(O4)C=CC=C5)=O | B8A730315190AC50_666110783B3BB60C_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CSC(=N3)C4=CC=C(C=C4)F | AEAE5648FD9AD52D_0C9C09117A9D90FF_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CSC(=N3)NC(=O)C4=CC=CO4 | EBC7CB43FC06E241_13948FB5A791E7F1_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3=CC=C(C(C)(C)C)C=C3)=O | 7C12AC58E26B7AAA_D4FD15D04FB71DD1_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=CC(=C3)[S](N)(=O)=O)N4CCOCC4)=O | F122EC3B937E9C60_5ACAA26BE8AFE7D2_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)C4SCCCS4 | ED3F0908F4F36D72_0541F06E941C5426_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3)[S](N4C5=C(CC4C)C=CC=C5)(=O)=O)=O | 17E3053AF9915121_7901B41C35A31D75_6038_UN | 35 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CSC3=CC4=C(C=C3)CCC4 | CE21C541970BB7AE_6E055D0098756615_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)C4=NN=CO4 | 89F3542EB712FF51_3D63E332E88DE7B6_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C[N]3N=CN=C3 | 9F16633C20EA4101_C692A60636823B2E_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CSC3=C(C=CC=C3)[N](=O)=O | 086F7667866F235A_2664F2E3551E942B_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CN4C=NC3=C(C=CS3)C4=O | 4623E816A6530506_45240ADFD92823C3_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(C=C3)C(=O)OC(C4)C5=CC=CC=C5 | 9FE2F75D2C378663_23C2FC8F6E7FA831_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C[N]3C(=NC4=C3C=CC=C4)C5=CSC=N5 | 12A4360D6396D31F_BAF4A96F91D3F530_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3=CC=C(C=C3)F | 016CE1193B81F857_FC241EA3E601F766_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCN(CC3)C4=C(C=C(C=C4)[S](=O)(=O)N5CCOCC5)[N](=O)=O | 9639AE1607C2E5ED_7AAA78FE292BF5CC_6038_UN | 40 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CCCC3)C4=C(C=CC=C4)F | 9164DFB3AF39042A_056B7FACE958A0D8_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCOCC3 | 4FEC9618FDB082A4_B29A7DDAE19728B8_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3=NC4=C(C=C3)C=CC=C4 | DBA4A5A69112FDB3_DCAAFD930356B9F2_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C(CC)C)N4C(=O)C3=C(C=CC=C3)C4=O)=O | 46940893DE06D300_826D120032651CED_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC4(CC(=O)N3CCOCC3)CCCC4 | B678789F58274E4C_8930FE324BC4E2AD_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC(=C3)[S](=O)(=O)N4CCOCC4)N5CCCC5 | 5B29214BC807EB76_2D0AF7CF4E58BF4A_6038_UN | 36 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CN5C=NC3=C(OC4=C3C=CC=C4)C5=O | 017D236DF82222BD_9167EDCE8CDBD2B5_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CN3CCCC3=O | 8D023F326C854BD1_45B12087095E547E_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NC4=C3C=N[N]4C(C)C)C5=C(OC(=C5)C)C)=O | 078921FFC1FDEAB7_4B392910FD8385E4_6038_UN | 35 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NC4=C3C(=NO4)C)C5=CC=C(C=C5)F)=O | 12E71EF97A2A82DC_0273E6F5492E2E13_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CSC3=NN=C[N]3C4=CC=C(C)C=C4)=O | E5FF6188A3EB0552_3C2899DAF89CD5C0_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CSC3=NN=C[N]3C4=CC=C(C(C)C)C=C4)=O | 07CFBE679782E1FE_DECA1472C4771E14_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C4=C(S3)NC(=NC4=N)CC5=CC=CC=C5)=O | 944BC0DF17224EC0_2EE10ADE84D03AB6_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NOC(=C3)C4=CC=CO4 | 50B430A3A7C22A02_D477EA48CA034E62_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)N=C(C=C3)C4=CC=CS4)=O | 5348E5D7633ADE8E_03F0C8A2C09202AD_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=N3)N)=O | 425D512D85D23024_32B579A878CC8B16_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3C=CC=NC3=CC=C4 | 190D891948D47643_AC0A028974D6F1DB_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]4[C@H]3C[C@H]3CN4)=O | 4B8738F428FA8B23_3C571FDE28802608_6038_DP | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC7=C(C=C3)C(N6CCC(=CC4=CC(=C(OC)C=C4)OCC5=CC=CC=C5)C6=N7)=O)=O | 677700685BC6A6F8_56610DB3C003A3B9_6038_UN | 47 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC4=CC3=C(C=CC=C3)O4 | 45E264142C94BA51_B0BE99D68EC6E8C6_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C(C(OC)=O)C(=C([NH]3)C(=O)C)C)=O | 1A20B74981AD6058_F143A2ED32B9AFC6_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CC=C(C=C3)N4CCCC4=O | DD4D30EC28F501D1_5E98188A8898F079_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C[N](N=C3)CC4=CC=CC=C4 | 917EE0C0DF91E0FF_73E181008740FB2A_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CSC4=NC(=C[N]34)C5=CC=C(C=C5)F | AD8D9536229B1C7C_0EFB8C7D0E5C54B9_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CN4C3=C(C=CC=C3)C(=O)C5=C4C=CC=C5 | FE65F73E90D5F448_4543F1AB46B979ED_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3=NC=C(O3)C4=CC=C(C=C4)F | C0BBAD296B7319B1_2A781BF5489C483A_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CSC(=C3)[S](=O)(=O)N5CCC4=C(C=CC=C4)C5 | 37EA5638CCE9C4D3_84CA0D1128D16D17_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CSC3=NN=N[N]3C4CC4 | D056140B0979D3A8_028B8D1B1B18C097_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C=C(S3)NC(=O)C4CC4)=O | 9C48CC5F424158F2_D22F5742811B8588_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C[N]3C4=C(N=C3C)C=CC=C4)=O | 95498DF2BF74ACE5_F4DA8FF6981FE012_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN3C(N(CC)C4=C3C=CC=C4)=O)=O | E25E27AC592E701D_42E6C9CCF0C771DC_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)OC3=CC=C(C=C3)C(C)(C)C)=O | C24C202A1D0C1B07_717864628CA047F5_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3N(C(C)=O)C(SC3)C4=CC=CO4)=O | 59B0D4158B2E3885_F3B9042EE068ACCC_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CSC(=C3)[S](N)(=O)=O)=O | 499553FCCFE11117_763D8DC9C986717D_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC4=C(N3CCN=C3S4)C5=CC=CS5 | 03EAEB237DCA21A5_23E63D8C205E1082_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3=CC(=CC=C3)F | 14A3B80C99C477D4_3C88A756CD426E0C_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCCN(C(C(C)C)=O)C3)=O | F5D5F43AC455999B_A86217B1F6076D47_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(C=CC(=C3)C)[NH]4)=O | 38752EFCB36AEB32_A1190D2A9DC55924_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCN4C(=C)C3=C(C=CC=C3)C4=O | E61DF17E3CB7305F_DCC7588795D93EF2_6038_UN | 29 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.