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)OCCC5=C[N]4C=CC=CC4=N5 | 975E9D4CBB6BA09D_C10B264AAC2B93EC_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCOC(NC)=O | F820E444EF4865F9_737E5B868C614FF3_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCN(CC)C | 0EFFE6A03624D465_FD5BCAA29D03EBAF_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCN(CC)N=O | 6F896C107884AAD7_DD31253F3734F59B_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(OC)C=CN=C4 | 6E6AE7A07E2DC669_D88B012F162AD5F6_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(C=C(C=C4)Br)C(F)(F)F | 16DF111D9BF91D18_68007215C85FC715_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C)CN(C)C | FD5983186CAED380_DD6CB5238BAE691E_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C[N](C)C=N4 | AD2AB807BAAF1DD4_DC886C1E7CE0DCC1_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCOC4(CCOCC4)C#N | 80DF701CF325F9BF_230CB0C38825FD84_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NC(=C[NH]4)Br | 46A872BB42E23266_4D586D094B74F2D9_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4(N)CCCC4 | 27A55772F9D890F4_B8D7A2AF20683A87_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5=N[N]4CCCOC4=C5 | 30F7CDED99D0B578_EFBCA966FEA4AA05_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC[S](=O)(=O)F | 5198AEF29DE3A595_80C7DC23C4377CA7_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@H]4CC[C@H](CC4)C#N | 087D90596F751D07_79A89DBF91766AA4_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5=CC4=C(C=CC(=N4)Cl)O5 | 3D0664B89B6299E5_5FE16604ABA67AF0_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(N=CC=C4)N5CCCC5 | 364A9DE977483C4F_418DA9A53DB47D68_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C)(C)N(CC4=CC=CC=C4)CC5=CC=CC=C5 | 8A1E9ED992657C8C_2EEFFBEA29F3646B_6031_UN | 38 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@@H](CC)NC4=NC=C(C=C4)Br | 5E1BCEFB85FD8228_03F9F58C7A342BD8_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCCNC4=NC=C(C=C4)Br | 6817E1C5AF5007BF_E1EFE3BFD23EC30B_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(N)CN4CCCC4 | CD8C7ED3E105602E_1355ECADDDFDBBB9_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(N)CN4CCCCC4 | F7C71A9E312E738D_1860EAEFC9065B5C_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=N[N](C)N=C4 | 9CBAD81163F30E4D_0EAC7202667B8550_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCOCCOCCN | E6CDF40BEFB8C278_F9617F1724B0CE13_6031_DP | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CSC(=C4)C | D34A50EA369D62E7_0E7A42FC66B29286_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC=CC4=CC(=C(C=C4)F)F | 1D5FA37A7E3E69A0_F8E6F62DED54594C_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCNC(CC)C | D478833A60C782ED_83985CFE3322DE72_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NC=NC(=C4)Cl | DC60D58144324FDB_959F202199D79CB5_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC=C(CNCC(C)=C)O4 | 226719D038FAFFB3_DB8A2B4B951405F2_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCN(CC4=C(C=CC(=C4)C)C)CC5=CC=CC=C5 | 828B598340969F37_0B96ED2B3D7EBBBB_6031_UN | 38 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NC=C(C(=C4)Cl)Br | B85E41EE8BA50372_282643C0A5371EEB_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCCCCF | E8FAE72C992EFF34_88EF62E14351C018_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCCCCCCN | 4339F5671DE40DDD_D4B50C93F50FB937_6031_DP | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCOC(C)(C)CN | 0C51CD56C74DA991_A41904787F07930D_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@@H]5C[C@H](NCC4=CC=CS4)C=C5 | FD4E1921E17CEBBE_E342EB695098395E_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCNC5=N[N]4C=CN=C4C=C5 | 5A591FBD29763DB4_80286FA477E9DCD8_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5(C(N)C4CCCO4)CCC5 | E23DFD49F6FFF10E_9A90C07FF1230B8A_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(F)CCOC4 | 722611BC564594FD_B046AC298993FF33_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCNCC4=C(C=C(C=C4)F)C(F)(F)F | E8729474D44C3019_02E109D71C43FE13_6031_UN | 34 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC[N]4C=CC5=C4C=CC(=C5)Cl | B4E427CCDCBADF51_D21874AEDDA60D1A_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4=N[NH]C=C4 | 2941BF38848E6427_94EBEEA34277075E_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCSCC#C | 60335E24503D0845_14827942AD07A2E7_6031_UN | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C)(C)C(N)C4=CC=CS4 | 07E5532F45E62952_E6A299ADBF313DFF_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@H](C)NCC(C)C4=CC=CC=C4 | 457983E9874CC27C_BF87EE69A8457F4C_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC(C)NC4=NC=C(C=C4)Br | 2925B17C734507B4_BD897738CD335247_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4=NC=C(N)C=C4 | B73521C3B223DDB0_818E9A06E0BE95A4_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC(C)=C4C(=NC(=C4C)C)C | BF73BFBB41A53EBD_FF54AA3AA36DAAC3_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(C(=CC(=C4)Cl)Cl)[N](=O)=O | E56C17C58BD05E11_37EF6FD6C5AD8C56_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C)(C)C(N)C4CC4 | 1C1BC4406D003A85_AC2854E2532AEA6A_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4=CNC(N=C4)=O | 156E0BC3116C57EE_96B2B0BC839A6919_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(N(C)C)N=CC=C4 | F39450CEAEE87FCC_2B0AD3F72CEF999C_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC(=NO4)C | 8D8D5879A8258513_B7F43536F64677BB_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CCCSC4 | 0852D9E341032E49_ADE08ED3546B5589_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCC4=CC(=CS4)Br | D882DE71BF819BB1_C1B76789FCDDC686_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC(=C(C=C4)Br)C | 7D2AB51705D92872_FBCE84E14D90FA9E_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC=C([S](C)(=O)=O)C=C4 | 7670A40B9EFA9AC0_E48F2BBBBE4BA2AB_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(OC)N=C(C=C4C)C | CB930DA76EF36950_159A1CE6CFE640F5_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C)=CC4=CC(=CC=C4)C(F)(F)F | 3FE5581DBD2185B9_87FF3DA54D2B106D_6031_UN | 33 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC=CC(=C4)SC5CCN(C)C5=O | BB14BF02869ABE6D_4E7099B66A527F38_6031_UN | 34 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCOC4=C(C=C([S](C)(=O)=O)C=C4)N | 9B9231C06F356ECC_D6365C86B40BB69F_6031_UN | 34 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCOC4=C(C=C([S](C)(=O)=O)C=C4)N | D630486B98C89771_73F9C56A4D5EDA1A_6031_UN | 33 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5(C)CC4CC4C5 | 855D14704F476581_D475D3B26D264D68_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCC(C)(C)C | 71E7E1C030471575_018BFB9936EBDE75_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(C)N=CO4 | 60C2A706AA6143CB_BC4477F65125A2F2_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCOCC=C | A2BF5A9B51271DCD_401765ACB80F8B3C_6031_UN | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CC4(C)C | 139C6E71B2D420E9_42BBA09CFA42C040_6031_UN | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(CC(OCC)=O)N | 69AEF71270A0060B_72EE50009671830D_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CSC(=N4)C5=CC(=CC=C5)[N](=O)=O | A0599E27FB7DFED1_9ECBEFE99CD6B969_6031_UN | 34 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCNC5=N[N]4C(=CN=C4C=C5)I | 084D93ACC8C8836A_4A57D3E811F19BF0_6031_UN | 33 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4=C(C)N=CC=N4 | 0D82E19A4E0AC58F_43CDAFDF56F29143_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CCN(C4)C5=C(C=CC=C5)Cl | 5BAB01D45176C4C8_5E92E9BAEBAE1F2B_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(N)CC#C | 2871FC0197F72D41_63874A22A8B883CD_6031_UN | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(C(OCC)=O)CCC4 | D0BC5BF4FA0EC699_3BA76883B9F99DAA_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(N=C(CCC)O4)C | F4590AF343A83990_EDDFC95E4BFC1FA2_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(CN(CC)CC)(C)C | 43F2E436A0B64766_7A6CAAAA653594B7_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=N[N](C)C=C4Br | FA897E341CB35E91_EF983C84F9463D2E_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(N=N[N]4C)Br | E863BE378CB5DD57_F181D53C44D48598_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CCC4(F)F | 470CE67AD1E76741_FEE2F2E567BE412E_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(N)C4CCCC4 | EA3EF18CFC8E9D70_A8D3227CD399C150_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCCC4CC4 | FDA1181FBC133F93_8E3619085F058FE8_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CNCCC4(F)F | 3DD68F09298D5E77_895A7BD64226E00F_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC#CBr | 38AC711DB48FFEEA_371464529E7C175A_6031_UN | 24 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC(=NC=C4)OC(C)C | 98C307008A749D75_11A122557F0D4F3B_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C[N](C)N=C4Cl | 1F9894FB2E4DE858_8D7146F567A8AD29_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC[N]4N=C(C)C(=C4N)[N](=O)=O | 0E2FDF9940B0A3A0_2EA5F754878AFF18_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC(N)C(F)(F)F | 4EBE0D7B8A734BF8_D5A90107E8EA6221_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(N=CC(=C4)Br)Cl | 9C50268934C56F1D_E34545024E36A34A_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5(CC4=CC=CC=C4)CCCNC5 | 96873174C63C1D65_762EFCB7F37B69FE_6031_UN | 33 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC(=NC(=C4)Br)C | 34AFA8FA16949496_4567E6400152EE5D_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(OC)(C)C4CC4 | 4395F628BE891422_A5F00399CFAEDA50_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CN=C(COC)S4 | 21F69B734BDBEDBC_59865648EEEFB860_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(CCNC4)C5=CC=CC=C5 | A87CCD8DEDA488A4_BFEA9BA37C8E8886_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CN=C(N(C)C)[N]4C | 27D629033E3EFE6A_B3F3E9F363591A4E_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(NC)CCC4 | 17183F36C638F130_6E90C9E87604692F_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@H](NCC)C | 5C4C405E2704CC3E_A139A519FAA52383_6031_UN | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[CH]=[C]=[CH2] | A4C638061422BC62_7C27B7D28AE320E9_6031_UN | 23 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C[N](C)N=C4C(F)F | 36B3A98C7EAE93B2_666381502076D315_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(Br)CC4 | 778661083B8E7FBF_D4404475303FBE05_6031_UN | 24 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NN=C(C(C)C)[NH]4 | C7F0E5D92A53C24D_CD638A3F38BDA132_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC[N]4N=C(N=C4)Br | 85FB770ECF555066_2AA2EC0D56B298F8_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCOC4=C(C(C)N)C=CC(=C4)Br | 82A861872E4F5D21_5146EC9AD494A6ED_6031_UN | 32 |
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