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)OCC4CCC(F)(F)CC4 | 63A09A413D35956D_A0FD06A6A58DE0EB_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4=CC=CC(=C4)N | 02CE2FDC353CF45A_FD09136DB5E386E8_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CN=C(N(C)C)C=C4 | 808565BCB8237214_5A20058D727C146C_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(C=CC=C4)OC5=C(C=CC=C5)C#N | D7987976F89E6380_07DC49AE718498C6_6031_UN | 35 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCOCCN | F220DB3E75AEDDCC_F9D5228FAFD0CACF_6031_UN | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCOCCBr | 940CC87C56C92E2E_A4CD6DA74E89439C_6031_UN | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC(=CC(=C4)Cl)Br | 49E4A782473C88ED_AF684B195E22EA4D_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC[S](C4=CC=C(CN)C=C4)(=O)=O | B072DA3BA2F864C6_189B938918C9E0E3_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC=C(C=C4)CC5=CC=CC=C5 | 5F1993C494A7D90B_9838432AC66FC8E3_6031_UN | 33 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C)(C)C | 609382D3866E1C26_3853F8B5A5A3A33C_6031_UN | 24 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCOC(C(C)=C)=O | B72CF81AB9F42A62_0F59E1C61DE7439F_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4=CC=C(C=C4)Br | D014CD78AC564DC0_B793D218077F44C8_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC[N]4C=CC=C4 | 0A09AF0AC8E20D8A_5053F56BBBE9AE9B_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@H](N)C4=CC=CC=C4 | 3B6F1EB622576CEB_ADA2F41DCE8FBC73_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(NC)CCCC4 | A699E1CA335AEEFB_273CC45D42BD8D11_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(N)=S | F087FC1A1C44AE5C_91C1ECF0D24BC00D_6031_UN | 23 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5=CC=C(N4CCN(C(C)=O)CC4)C=C5 | 12C7BE15DDC4E36E_18860267B68E4DC8_6031_UN | 35 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(Br)(Br)[N](=O)=O | D3353154864C150F_7A238E0570426E69_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4=C[N](N=C4C)C | 79AB3A2375BA9F3C_2F69A77D649CF127_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(CC4=C(C=CC(=C4)Br)F)C#N | 7CF880697E40FCCF_D5AB3F9BC4A22443_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(CC4=CC(=C(C)C=C4)Br)C#N | 6F128C864727BB52_E38292C4C5355E12_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCOCCOC4=CC=CC=C4 | 86EFA37BBE74D107_3191E6FF2732CF16_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC=CC(=C4)[S](C)(=O)=O | D0A5098D402D525E_ACCB969C73F99799_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(CN)CC4=CC(=CC(=C4)F)Br | E009769BD35C7444_FDE49EB854CD1552_6031_DP | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4(N)CCC4 | 698DDB85ABD42DC8_D7221E4BF23A2063_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4OCCN(C)C4 | 7CCF2E57AD1AD313_4DF10EB4C56DA61A_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=N[N](C(C)C)C(=C4)C | BB806496B8307D91_335558E39AE850A9_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCNCC(F)F | 596551DB91FF34AD_CF24CE4D8F14C7EE_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC[N]4C=NC(=N4)[N](=O)=O | 0D19F804C74C850D_C44D73416680E1F1_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC(=NC=C4)C#N | A7EC38219BB8E81C_5D65723EC94E6EAC_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NC=C(C)C=C4 | EF701506FC26EEAD_1E06AE50AAA037A7_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCS | 19B2ED2D2550ADA7_90593116A8831E2A_6031_UN | 23 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC(=NO4)OC | DBFDB781DDED010F_4C887223A86A7FFF_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(N)C4=CC(=CC=C4)Br | E27BDE65296ED63D_2E9B3BCEAC5302FE_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(C(C(C)C)N)CCCC4 | EF3728A8B099252A_0452BADFDFEB112E_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5(C(N)C4=CC=CC=C4)CCCC5 | 78D42E348F791561_3E3D53E4CB8275DA_6031_UN | 33 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4OCCNC4 | 2DC4A7A2562E3FC7_9EC9CE811629EF91_6031_DP | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CN(C4)C(=O)C5=CC=CC=C5 | 13A6536147D3182E_92AE9EF0CD061B26_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCC4CCNC4 | F1456194AF7D21B3_DC246DAC345C0FC6_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@@H]4[C@H](N(CC)C(C4)=O)C5=CN=CC=C5 | EAC273C700D1120A_E889D2E2C6FE0207_6031_UN | 34 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCNC4CCC(C)C4 | 6F2F606834905717_206AAE73BC17EDE1_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCC4=NC=NC=C4 | 394CE0E4ED4CA483_36595AF12D79F526_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(CC4=C(OC)C=CC(=C4)Br)CN | 7E69C6123B832B06_FE8E91EA75AF44D2_6031_UN | 33 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(CC4=C(C)C(=CC=C4)Br)CN | F7E73D1B27AF3921_5498E3B38B5FCBAA_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(CC4=C(OC)C=CC(=C4)Br)CN | 7E69C6123B832B06_2AFA9EFD5BE4CF8A_6031_DP | 33 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC(=C(C=C4)Br)N | 3BCDD8033AE8FA27_3FCA0CA0AFF5DEE0_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC(=CC(=C4)[S](CC)(=O)=O)Cl | 3D93409901A12E55_B2689ADCAE04D975_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CN=C(S)[N]4CC5=CC(=CC=C5)F | 6659C06962D38971_05663C79E6E92E31_6031_UN | 34 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCNC4=CC(=C(C=C4)F)F | DA68F39BFBA5A60A_EB644A1F8C30FA67_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC[S](C)(=O)=O | 520A4D6B907275A5_56816528DD8663DE_6031_UN | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CN=CC(=N4)N | A5CAB99393BEA5A4_A6EB4B758C1159D1_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(CNCC4)C5=NC=CC=C5 | A9C0870AE534F71E_D8280AC617ECFF5A_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@H]4CCC[C@H]4N | 86A4D77D38780857_3159F22F26384C7B_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NC=CC(=C4)C | E7A8B6B95000F016_A9E53F7FF0791A26_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C4=CC=C(OC)C=C4)CN | 6668CB4959A92ACB_699C0C8CBBB258E9_6031_DP | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4(N)CC4 | 6D8C52752C386A8C_C46F13B647F543C6_6031_DP | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(C=NC=C4)F | 101DBB2B62C590B4_7F1DFF7AAD654FA7_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5=N[N]4CCCC4=C5 | 2A36F751046CC1A1_873DBA00E635A49D_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CSC(=N4)C5=CC=C(OC)C=C5 | DBBC512258B6BF08_95E49A7827D07D2D_6031_UN | 33 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(CN)C4=CC=C(C=C4)F | F4376F9FCE077BBB_A4C16B9D8F498909_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC6=C(N4CCCN(C)CC4)N=C5C=CC=CC5=C6 | 9C9DD1AC2228938A_AA4D59AF3723EECE_6031_UN | 38 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(N)C4COCCC4 | AB0D0D553BC73D82_5EDD8C0693CCB96E_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC[N]5N=C(C4=CC=C(CCC)C=C4)C=C5N | 2F1D0D69DBD0FA0C_8F828384822B2D08_6031_UN | 36 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(C=CC=C4)C(F)(F)F | 1F403A731DF1970A_B68F701ED28E1884_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NC5=C(N=C4)C=CC=C5 | 8D7A43968142FF3F_56D4FEABF86F037D_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4=C(C)C=NC=C4 | 648B83E98F28554A_E2B8D340DCE6CEFC_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC=C(C=C4)CN5CCCCC5 | 641AEC317096B23A_4C011B35B77F48E8_6031_UN | 33 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCNC5=C4C=CC=CC4=NC(=N5)Cl | D59F2827245CF164_E5597A56C73A35D0_6031_UN | 33 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(C=CC=C4)OCC5CCCO5 | EB4844764667734D_62939194D6DF78A6_6031_UN | 33 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(C)SC(=C4)C | 15413B78613F8506_4797EEF3EF77460E_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(N)C4CCOCC4 | 194C1FBD7F99585E_791380A5D8B1058D_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(CN)CC4=CC=C(C=C4)Cl | 411016083129267E_B16BC714EBB9CE8A_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC(=C(C(OC)=O)O4)C | 0D3E4DD5348EAA33_BFF03B8236FC60B0_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4=CC=C(C)C=C4 | F3B6B1755BC2E679_F0028149A2E48685_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(CNC4)C5=CC=CC=C5 | A54C502EC1C85A38_57F766690DEA3A34_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCNC4=NC=NC=C4 | 37858EA6B0C02D75_23D7A09B4D551936_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(CCC4)NC5CC5 | FD8D5EA2F495CFBA_379C50679C563FF2_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@@H]4CC[C@H](C4)C5=CC=CC=C5 | 3A4CB070013EC23C_8BD1332A1359D38C_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCOC(N(C)C)=O | 7F2CE2CBEE3F3A9A_9391501A6C3D319D_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCOC4CNC4 | AE7FC58F6C54917F_381A8E9160F59005_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(CC4=C[N](C)N=C4)N | E56460E242110D56_5DF59C9CAA07F335_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(C=C(C(=C4F)F)F)Br | 0D0FF354527D9037_72967D041FF15B83_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCN4NC(=O)C=CC4=O | 8C077A9EBDCAEAD1_265100D1F7A43583_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC=C(OC(CC)CC)C=C4 | F0C14DE7C3BBBF93_DCE4017CC884F63B_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C)(C)NC4CC[S](=O)(=O)C4 | 058E1E63DD851CE3_332EB32E7E3CE4EA_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C)N(C)N | B5FFB96E3FAAB24A_9B87655AE173BFCD_6031_UN | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCN(CC)N | 7B7D45B7F4A9DF6D_19EB8CF1D9BA1472_6031_UN | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCOCC4CCC4 | 94B3AB2187099810_DEE8B977C04A1CD1_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC(=C(C=C4)Cl)Br | E33C3C910BED6CB0_976D0DF644C93A32_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(CN)CC4=CC(=CC(=C4)F)Br | E009769BD35C7444_EB6726E89D462BAE_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CN=C([N]4C(C)C5=CC=C(C=C5)Cl)S | 8B4533A75CA631D5_CD28A7B78AD61DE2_6031_UN | 35 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCN(C(C)C)CC4CCNCC4 | 32DA1731781BBF41_6E847FF57596864E_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(N=CC(=C4)C#N)Cl | 2DB77E18B5DF9E5A_FFBE3359FBD517EC_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(CCNCC4)N | 3A4A26F645501605_0AA545FCE76BA460_6031_DP | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C4=CSC(=N4)C)N | 8B0B19299699CA46_C3B14E6E7CB0D561_6031_DP | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC=CC4=CC(=CN=C4)Br | 45F34EE96F1EEE93_D4D369232EE57D74_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C)CC(F)F | 72733E5916E96F6A_111976CC246C06FD_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4(C)CC4(F)Cl | 2B756DEC425A3822_C4A6CBA9DAD77861_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5=C4CCC[N]4N=C5 | A746293E2B7435C9_DA51F622E6306BBC_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NC=C[N]4C(C)C | 8CDB06D2BE1541E7_6851110C280A29EA_6031_UN | 28 |
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