smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@@H](COCC)N | 86A96AF325AC6127_6E6F6084BC8C5E2F_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCCCCCCCCCN | 2B8168B771738788_C422E4D823063EBE_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C)(C)S | 4308ADCECD514690_D5CA89B6D069A4B8_6031_UN | 24 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(F)(F)Cl | A754C7CB167BF87F_E145C68FCEEDE0CD_6031_UN | 24 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NC=C(N=C4)Br | B85C6DCA55F68C24_C928B415D2BA2FA6_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5=C4[N](CCNC4)N=N5 | 0A284D2F7A9E812F_D9D5DF4EEC8CC5A2_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(C(C(C)C)N)CCC4 | 94FB2A71EB8C56BA_7C0E4226486E3FD1_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(OC)C(C)C | 360471EEC3B3CC9B_F4D6472B136CA3B4_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC(=NO4)C(C)=O | 96C9DEA558CC1628_08D01E41BB70EE46_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(OC(C)C)C4=CC=CC=C4 | 81193385B8A6FC1D_E82DF3F5266000ED_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC=C(C=C4)Br | 9633D1EA6ACE6CA9_946009958E2D8978_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NC(=CS4)C(OCC)=O | 5C6AB4E52E5C2A49_EDF0A4FF46291BD9_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC#C[Si](C)(C)C | 960E508FB84A9F64_AC8C59F3DDBDFBC3_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4CCOC4=O | 27EFB986293ADC2A_A13F37EEB8366A42_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C)(C)CC=C | CFE6C6DBCBC48210_CD5A44AF0A824705_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4=CC(=CC=C4)F | 92386783B634449C_E8AA52083AA55984_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C)[N](=O)=O | 72981CF5E11062C9_2F2EA6BF4C3897DF_6031_UN | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4=C(CC(OCC)=O)C=CC=C4 | 30F15869F28A4FB8_2B1DD7357C02B8C7_6031_UN | 33 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC=C(COC)C=C4 | 5A31539C96223B73_9E6A3E0D85439540_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCN(C)C4CCC4 | 32DF0EDE5F7E47E9_465C22101CAC2CA1_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C[N](N=N4)C5CCCNC5 | AAE6E89D18ED4237_76423F2ACE5E6EC2_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(CNCC4=CC=CC=C4)C5CCC5 | 1D0D1BF37F2C6877_B8FB48B1D7DF49BC_6031_UN | 34 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(CN)CC4 | 21B977DEAF56D9B2_E37FA8CE5CA3CF28_6031_DP | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCC4=CON=C4 | 265686B95201A502_6FBAE96BF7E37CF6_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(OC)CCC4 | 52D004A7047D1926_DD50DD0604B392FA_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(C)N=CC=C4 | 9CAD37EEBF2061EA_77D17060B6D35C1A_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C4(OC)CCC4)N=[N]#N | C32A391D5C0D4761_9915348A9AB2204E_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@@H](NCC)C | 681415DE90CA6C5F_DE6136C8F61D1A74_6031_UN | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5=CC4=C(C=CC=C4)S5 | 3ECE15AB8DD6B6D8_E904E137D932ADC8_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C([S](C)(=O)=O)C=CC=C4 | 7E1199D98DAD3CAD_7AC783E4F71FEE68_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC=C(C=C4)C5CCCC5 | 1EB66952446462A1_F7FB51D6CF415C51_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CCN(C4)C5=C(C=CC=C5)F | 22EDC9422AD8C071_0E87C133F49BD1F0_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(CC)(C)S | DB22658D90FE9540_EDA9BCBF480661A2_6031_UN | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4OC5=C(OC4)C=CC=N5 | 183B465A75BC7619_006F9BC27619F906_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4C5=C(NC4)C=CC=C5 | 91BB2494209D79FE_F8A83F051B42FDAA_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(N=C(C(C)C)O4)C | 711B80DB63ABDE9F_DD0DF291E92D25B6_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(CO[S](C4=CC=C(C)C=C4)(=O)=O)(C)C | 2E492F3731B1EB53_3D9164E68B708C17_6031_UN | 35 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(C(=NS4)Cl)Cl | F5BCAD9394EB2FD8_1AD3E68089A33452_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4=C(C=CC=C4)Br | DAC76D9817753AD9_7EB105E54CDFB3AB_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC(=CC(=C4)I)[N](=O)=O | ABEC9F483EE5C9B4_737E6640A3739AA4_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5(C(N)C4=CC=CC=C4)CCC5 | 443ABBC9E8168759_C31DD473C87ED794_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NC=C(OC)C=C4 | 81E0D3CB61E45DF3_DF884614EA0B2229_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4CCOCC4 | 6E909C376C83285D_198380D97C9437CB_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=COC(=C4)C | 8DB4D09E5C5BA313_2A381A0F94CBF1BF_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NC=C(C=C4)OCC(F)(F)F | FF9ED37FA94D0BF4_B487755B1C7443BE_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CCCCC4(F)F | 40771D90FB1FECCA_7B1DE204E8F94D76_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(CCC)OC | 363279F0B0669BD4_A21578D8747E5501_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(CNC4)C#N | 18343C95D578559F_7BD4E443670F1B53_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C)(C)CCN | CAA95A663EF771B9_8BE6428587D14303_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(ON)(C)C | 7AA01979A7F2CB51_67039D55D8EB5257_6031_DP | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C)(C)Br | B8D2E63B6BAE55F4_36486A02342C5B69_6031_UN | 24 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4CCCNC4 | 765DDFAF7873799F_0A5392E097C2B122_6031_DP | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CC5=C(CN4C)C=CC=C5 | 118AB464D9AAE13E_770C8DE2028A0013_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC=C(C)O4 | E0E278A7B91DC27E_C4B49E803ABE29CF_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=N[N](C=C4)C(F)F | C4479DBFDD013855_731ACB86499FAF72_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C[N](CC)N=C4 | 50F21EC9C4D9E8A4_4A7EEC5B001FF697_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCN4CC(C)OCC4 | C93A128F303DD0FD_B040D36EA55DC242_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(OC)(C)C | 4BFEE404978FDAAC_29EE57FD8E45CA24_6031_UN | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC(=N[NH]4)C(C)C | 008A1089572CCB63_EC5E15F32E95C538_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=N[N](C)C(=C4)C(F)(F)F | 797818AD2EC4BCC0_9DA4918DB61ACC73_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=N[N](CCC)C=C4 | 9848AB340C490D9F_F2E2BA7DCA728DC0_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(C=N[N]4C)Cl | E69AE63C334C092A_525CB1E32FB59495_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(C=N[N]4C)Br | C4683581C49EF2C1_EE48A469B99E57D6_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC=N[N]4C5CCCC5 | 89D4CF8295FF438A_D834516B317864DF_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=COC=N4 | 68EB9F638CEC921F_FC8306E90D1351D0_6031_UN | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(C=C(C(=C4)F)[N](=O)=O)Br | 809AFE78405876CC_7330DC37292EB631_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC=N[N]4CCF | D3C53261D10DBA76_06CA48214C530CEE_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCOCCNCCN | A6CCFACDBC12A8D6_8E11880D1199A2E7_6031_DP | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(CSC)(C)C | 6F70D61A1F66E2A9_4F4E308FBB53AC9B_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC(N)C(F)F | DAAB4FE1593EDEC6_B461D835AF477E60_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCN4C=NC=CC4=O | 5EBFA9B2678596A0_B08C06A0721CBB6D_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC[N]4C=CC(=N4)C(F)(F)F | 0AF5FDC6FEE01521_2FF728CF2A05E83B_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NN=C(C(C)(C)C)[NH]4 | FFAA13541C7BEC48_F38FE191E4B31D42_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(N=C(C(C)C)C=C4)C | B98F889C679ED91A_A59FB013C0216328_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC#CC4=C(OC)C=CC(=C4)Cl | 9251A74F27B3A78A_0A66AC97199AD989_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(SN=C4C)C | 36085B71B451CA10_A428A791B7B42436_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC(C4=CC=CC=C4)C(F)(F)F | 02F2BDACDA23DC08_54052BED6394B3E2_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC#CC4=NC=CC=C4 | 46FA9D89759A9AAC_BC903B4EC4C6EAF7_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=N[N](C)C=C4Cl | 434D5DBEF00EE22B_30F38BA29480D074_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCN4CCCC4CN | 82DE7D23A3A4F25E_921494B4B2668A80_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NC5=C([N]4CC)C=CC(=C5)OC | DF6FB499E4B3C088_68BF2F1C5111A127_6031_UN | 33 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCN4CCCC(N)C4 | C51AC30E48B0CC06_213AC8911A276C60_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5=C4C=CC=C[N]4N=C5 | 80E797CF1B71AB47_5CE83BC62684A60E_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C([N](N=C4C)C)C | 7FCBBC7177B7C2D4_FE655D73285A1AD3_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(CC4)C5=CC=CS5 | FA0F3F54FFFC9D90_5F8372123CABC86D_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCOC4=CC=CC(=C4)N | 93CFF02268E8C23F_94D65CE9DCE44C4C_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4=CC(=NC=C4)N | A6B7D32778D4E6D8_B8A943ACE1362742_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCCC(C)N | 570CEFAEEBDE49E1_67E3EB179B86A53B_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5CC4CCCCC4O5 | 85907917B83C5CEF_904AECF8160453FE_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCN4CCCC(N)C4 | 5F06A1278B458E39_824452CD53A2762F_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=N[N](CC)C=C4 | 9964985943717204_9600FC391E8AAA9C_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NOC(=C4)C5=CC=CS5 | 961A80B0DF660AB1_5AB3D50A5E8D555D_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CN(C(C)C)C(C4)=O | 7D3CF0B5167D4B70_71D72338940DB1AB_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=N[N](CC(C)C)C=C4 | B32B6E972F615C06_B548C5626F5321A0_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC(=NO4)C5CC5 | C5413F540AD5E8AC_B8A0F64007B21CDD_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=N[NH]C(=C4)C5CC5 | 65BBB98239AE385B_C1A99CA8C62EE398_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=N[N](C(C)C)C=C4 | 80612E8AEF0E3041_70CA4D58D277EC54_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NOC(=C4)C5CC5 | 9F337447EEEE3468_5F702B5E23BB08E7_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=N[N](CC)C=C4Br | C4D40A7A8DB96976_3CBCD675CF45DCB2_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=N[N](C=C4)CCF | 51F8BB2B5A95E61C_EB05AEF196FA1E67_6031_UN | 28 |
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