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)OCCC4CC4(C)C | 49B2122E58B32561_DBCD1904659C7E1F_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(C=C(C=C4)Br)Br | 1480C30F20CA8B26_B37879E9A055E812_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCN(C)CC4CCCC4 | 3AE3BDC7B2C5E955_1E55855D27C56D61_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCC4CCCC4 | E0F23D74E409DC58_6E985E94080D0A09_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC[N]4C=NC=N4 | B46785C8FA0268D1_1D1B403BE2C7AD61_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C)C4=CC=C(C=C4)F | E15EB4D4808CAD39_91A673D92BE2A0A5_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C(C4=CN=C(OC)C=C4)N)(F)F | 6A74D2FCD095DCB1_5F28AA53114EF74A_6031_UN | 33 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4=CC=CC(=C4)OC | F20D56CA53A9A835_2C11453E90C65AA1_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4=C(C=CC=C4)Cl | D047BE84DE2C8C0E_C62253E96A34541A_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NC(=C(C)C=C4)F | 57D95F338074B272_C290FBC221270ACD_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C(C)N)(C)C | 5CB2FBAAA581058A_1394459C69DB3CAE_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCNCCC | 013BA041F961C16E_DDAFD7AF18365569_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4=C(OC)C=CC=C4 | 513A1973B9390FA6_18C27ED6C020AE85_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4=CC=C(OC)C=C4 | 3B44EC3D9A33A03C_70E8509C627B3AC5_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC#CC4=CC=C(C=C4)C#N | 2F6C09FC073B72A3_C9461A390B605FFE_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(C(=CC=C4)Br)Br | 71C353516839DB45_262067640C8081C3_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC(CC(C)C)N | 98DA9E14E4719EC0_200D744219A221E4_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCOC(CC)=O | 96BD0876CF39BE14_24CF2DECEBFC6195_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@H]4CC[C@@H](CN)O4 | 2229F7CB1D80494C_0FF6D03D1F901A43_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC#CC4=CC=CC(=C4)OCCOC | 0A370F4F740128E7_4FBBF8920B570A06_6031_UN | 33 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC[N]4C=CN=C4[S](=O)(=O)CC5=CC=CC=C5 | 90F16C23C71C5CE6_8837ABA3ECF3E462_6031_UN | 36 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4C(C)(C)C5CCC4C5 | 899AF326F5B37A96_8AD1B865F4055CCF_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4=C(C)C=CC=C4 | C185FFFAA247CF86_BB26B89B8F125117_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC(=NC=C4Br)OCC | 66CB71806C70B197_DFEBA4B354AA5918_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC(=C(OC)N=C4)N | 0ECEAF715C49DE29_B48284B2A58D70F7_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(CCCN4)C5=CC=CC=C5 | C6838F51C8C5F38B_B53C0CD43558C6FD_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC(CC(C)(C)C)N | C5478838AC909A93_E9EEDD64A305478C_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5COC4(CCCCC4)O5 | D6C18FBE803349EA_9DCBFFD7531D2E28_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4C(CN4)(C)C | D7D3AE116B8ADE8F_1D741047BC098DF5_6031_DP | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4CNC(C4)(C)C | 396591EBDA45CD4E_B2AB3699007A10FD_6031_DP | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4=CC(=CN=C4)Br | 14CF2F0AFAB37D9F_693E8ABA113C354D_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(N)COC4 | 1BAF75012EC17827_03F60BD5F58B7A6E_6031_UN | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@]4(CN)COC[C@@H]5CCCN45 | A91FA7FC3D0EF575_80B44217E129C2FD_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C[N](C)N=C4I | 984B287E2A17CE5E_D13D9067CE3B05EB_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(CCC(OCC)=O)(F)F | EAE0FA0E20F848DF_8E7C57320BF571F5_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC45CC(CO4)CCC5 | 1BB6797DD591892C_B3D6CFEA4AE06710_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4=CN=C(C)S4 | 8D684F349338A34D_96A2937777687BA4_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC[C@H]4NCCC4 | 9CC17AEA213C08D7_92BD779DC5C62DC9_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5=CC4=NC=N[N]4C=C5 | 960859709DD4E1B0_C486643AA4EFDF65_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(C=CC=C4)C5CC5 | A2E3E6185CAA28BC_DFC3B9D8F4BAF223_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5=CCN(CC4=CC=CC=C4)CC5 | 047693900867443E_AC986AB66432D01E_6031_UN | 33 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCN4CCNCC4 | F2165151E5300D54_3EB43B6B5073241B_6031_DP | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4C(F)(F)C45CCC5 | 9802D30244980A4E_CC51866DE9BBDF39_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC(C)(N)C(F)(F)F | 7FCA35B12DF4B05A_5687DDC2C7A802AF_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4=CC(=C(OC)C=C4)OC | AF008A4C2D940D30_9981B00B12670150_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC[C@@H]4NCCC4 | 2092E9C9831EAF7B_A627DEF57506927B_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC(N)C4=CC=C(C=C4)Br | 87E2C57F6E12D6C7_050A7BC2881847D4_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4=C(C=NC=C4)F | 5D6FB6A8F458DE6B_6DC88CAF771842F9_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4=CC(=C(C=C4)F)Cl | 35573CCCAA70680D_D2518DCB96B48E40_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC(C4=CC=CC(=C4)C)N | C50C3CED44258DF5_AA4CC9D7B04BB9AB_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5=CC=C(B4OC(C)(C)C(O4)(C)C)C=C5 | E07128A556530085_C3EA565EE715EDFC_6031_UN | 35 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(OC=N4)C5CCC5 | 468CA79BA182C9D6_0913762CE9E28770_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCNC4CCC5=C4C=CC=C5 | E542DBF1DE4844E2_7388B538CA924471_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCCC4CCCC4 | 096E1D03448C02EA_E6B048F6D2BA2435_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(C=CC(=C4)CN)F | 6E754EEDF133720F_34CC599053074379_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4(CCN(C)CC4)N | 22E8E91EE85B8224_045C0B30C2E0AEE0_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C[N](C)N=C4C5=CC=C(C=C5)C#N | 988B23C5B81BC641_1CCA7CD7BA564B15_6031_UN | 34 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCOC4=CC(=C(N)C=C4)C(F)(F)F | D6C55A36DD907F0F_A65897C77D608092_6031_UN | 33 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCNC(C)C | 47500DF6FDB22F6B_6139BC3BE806A040_6031_DP | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC(=CN=C4)C(F)(F)F | 7A3505ABCDCACC34_150BF844259F5CFB_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCNC4=NC5=C(C=C4)C=CC=C5 | 8339358B16056211_77400A06B91EA50D_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(CC(C)C)N | D45329DEB113DC35_16D549B1298F3748_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C(C)(C)C)N | 243C19CC5CF4149D_CAE0657A3D9F29E8_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4CCCCN4C | E4AFA70DBA296FBC_4FA085377C480A5D_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C(OCC)=O)N | 6C9F3FC041EF7DBD_53E76216A69BC6A9_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5CCN(CC4=C(N)C=CC=C4)CC5 | 81A8DFD882E44D7C_0A426E789739C93A_6031_UN | 34 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC(=CO4)C(OC)=O | A50155E6139B0485_C33CBFDCDBBAB1A0_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C)N(C)C | A0C421909085874C_108860FCBD968014_6031_UN | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(CN)CC4=CC=CC=C4 | 8CF5E6DE4362468E_C9CF77B44E695728_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5=CC=C(OC4=CC=C(N)C=C4)C=C5 | 706D8220B9E2A3D1_C915DC4E209529EF_6031_UN | 34 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCOC[N]5C4=C(C(N=C(N)N4)=O)N=C5 | 55CAECEA3B11744D_2144A60877DF4178_6031_UN | 34 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCN(CC)C4=CC=CC=C4 | 2B248B386A0C9539_BE0DBA46721437CF_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCC4=C(OC)C=C(C=C4)Br | C113F6C340DD5676_B1EBA98F174B23C9_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC[N]5C4=C(N(C(N(C)C4=O)=O)C)N=C5 | 11B0C1E7E5E1C4EB_8855FCB9A567F420_6031_UN | 34 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C)NC5=NC4=C(C=CC=C4)[NH]5 | 9AC030EA930C0412_3E2D09CD51314686_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NC=C[N]4CC5=CC=CC=C5 | BAE6C1D78F3283E7_08F72E8F3DDDE325_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC(=NC=C4)OCCOC | 2E6B01D235274DD7_35F713B2EBA35343_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC#CC4=C(C=C(C=C4)Cl)Cl | E16B6A13ABE8F0DB_A75F46FCDA8C0B71_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C[N](N=N4)C5=CC(=C(C=C5)F)Cl | C69C810DD73553CC_0FD990B1C70A1933_6031_UN | 33 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(N=C(C)N=C4)C | 79889E9DACAA80A8_484F48B663EA71F3_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCN5C(=NC4=C(C=CC=C4)C5=O)S | 997E1DAACB3D6C9B_57F34E75F2786F0B_6031_UN | 33 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NN=C(Cl)S4 | CC37E21167A7E7C6_0C08871AA44D7B04_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5=C4OCCC4=CC(=C5)Br | 07B8229897C89826_6D655D6548407AAD_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCC(F)(F)F | AB0262EEB20EF96E_D5842A11197A7494_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCNCC4=C(C)C=CC=C4 | 04A82A79189FBF66_77EE2BDC81B913E8_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC=CC(=C4)SC(N(C)C)=O | 3420E733F502C816_4927F9BDC7BD130F_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCNC4=NC5=C([N]4C)C=CC=C5 | 6876F78655C31CAF_57A66242FAE774EA_6031_UN | 33 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCN5CCC4=C(C=CC=C4)C5 | 6943C0B7C4141C1E_288CF83955F5CE67_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(N)C=NC=C4 | B57559921117604C_222707C9C10EC06E_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCN4CCC(C)C4 | 4F087FA5DCFA7079_1DF7DAE5B6FDFBE1_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CNC4 | 2E53BDBC1A660C2E_46217B12EAF7AC27_6031_DP | 24 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(COC)CCCO4 | F2FFE132EBA46936_C7AB4A40A96CB408_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NN=C(N)S4 | CD2876B3C2C36FA7_4D4A23BD5E9B07E4_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC(=CC(=C4)F)C#N | 31DC613D4E5D6C4A_2C6378CF9A2985C2_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(C=C(C=C4)[N](=O)=O)Br | 76CEAE3BF370425A_009BC95528C5E65F_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCN4CCN(CC4)C5=CC=CC=C5 | C3068F5C995EEF1B_B201E86B54A95D42_6031_UN | 33 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NC(=CS4)C | 01BF5F2784EDFEFF_1EEB48584DFFE216_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC5=C(C(=C4)Cl)OCCO5 | 35BF1F09F635DD34_2297B09A208E8984_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4=CC5=C(C=C4)COCC5 | 5F432153F53D3EB4_2AF6E2A0D7F06598_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCNC4=C(C=C(C=C4)F)F | FEC7C31127928FC9_CA30982DE983FA2A_6031_UN | 30 |
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