smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(COC3=CC=CC4=C3OC(C)(C)C4)=O | 52E72E1B7720EB6C_9E3A7BC299EAA2A2_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)[S](=O)(=O)NCCC4=CC=CS4 | 080E054C06AA4753_5986D02D06885774_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=CC=CC(=C3O4)OC)=O | 41285DA607489906_E193B8B3D28561EE_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CSCCOC)=O | C2BCE45C44A234DD_CB0CD05733A8A4FA_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=C(OCCOC)C=C3)=O | 3CC88E049B1C1EA3_E3F66502A5DF3619_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[N](C(=C3)C)C)=O | D0947C933858B5AD_486D2638B456883D_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C3C=CC=CC3=NC5=C4CC(C(C)(C)C)CC5)=O | 676906B82A8C54C7_2BBFE02F0AF0A1E3_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCN(CC3)C(=O)OCC4=CC=CC=C4 | 9F04901699F4D21B_31C2F6D83357368A_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=C(C=C3)N4CCCC4)[N](=O)=O | A350D6CFC451AB57_89D48ED97882F3D3_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)COC3=CC=C(C=C3)C4=CC=CC=C4 | 7FFCD8F236514F8E_A745B7ED820E089B_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CC3=C(C=C(OCCC)C=C3)OC4)=O | 45E907DC56999C3F_D768E006F528726A_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CN(C3=CC=CC(=C3)C(C)C)C(C4)=O)=O | DA1816F7F768088E_BF5FEC4190185E58_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)OCC4=C(C=CC=C4)C#N | 386AA3166759C1DE_9201D6221F8FC876_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCCN3C(C4=C(C=C(OC)C=C4)OC)=O)=O | F6EE7C89FD2FC91C_416ED63B0ACACBA6_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)CC3=CC=CC=C3)=O | 61457B6F4DA35B38_13C1279291182CD3_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCN(CC3)[S](=O)(=O)C4=CC=CS4 | 442A9EBAD9C69726_1C5B45C4E4105BC1_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C[N]3N=NC(=N3)C4=CC=CC=C4 | 1BA536AFBCACE1ED_78FD31DEE6332463_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCN(CC3)C(=O)COC4=CC=CC=C4 | 699D44F0DCA7FA55_B714BE710645BDD7_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[NH]C(=C3)C4=C(OC)C=CC=C4)=O | 6B7EEA0EB6598D56_8D796DB752A0F128_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCN[S](=O)(=O)C3=C(C=CC=C3)F | 7D75E6540136A80A_BD7AC8B94A2F06D0_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)N[S](=O)(=O)C4=CC(=CC=C4)[N](=O)=O | 9F2B7EEF7458E00C_C3AE5C35F059691B_6038_UN | 35 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC=C3)[S](=O)(=O)N4CCOCC4 | 6BC221E3658F3EF8_8840F92AC7546B28_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCN3CCC[S]3(=O)=O | D80E3B8F30667111_EC9CBF8A7E6A905F_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CC3)C4=CC=C(C=C4)F | B358F3D282D64051_1A86FAF78794BDEA_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCN(C3)C(=O)CCOC4=CC=CC=C4 | 8A71EF1C20D2DC32_388D52B8400FEFF3_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C5=C4CCC(=CC3=CC=C(C)C=C3)C4=NC6=C5C=CC=C6)=O | FA61247CFD2F7E41_19C2BEF685C1142F_6038_UN | 37 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C3C=CC=CC3=NC5=C4CN(CC)CC5)=O | FDB119A85F0B0C1B_5C351B7552B499EF_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC(=O)C3=C(C=CC=C3)O4 | CA6E86603D2BBC2F_00B689A04B803E23_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCCN3CC#C | D2966ED8D9A608AE_584CC01C57E53CBD_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(SCC3=CC=C(C(N)=O)C=C3)N=CC=C4)=O | A3B01B7AC58026E8_70293194222323EE_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C(=NC4=C3C=CC=C4)C5=CC=CC=C5)=O | 92580F86F729B9AD_22DCD0BB5D19EC48_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C([S](N(CC)C3=CC=CC=C3)(=O)=O)C=C4)=O | 9193E53CB9BED1CC_365E5A11122D7B36_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC3=N[N](N=C3)C4=CC=CC=C4 | 4CAC15B8340FD913_F77F195A7EA5828C_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN(C)C4=NC3=C(C=CC=C3)S4)=O | 431B2C794432E507_6ADAADE700A4E745_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCOC3=C(OC)C=C(C=C3)C#N)=O | E820FBBA3659F43A_A1E840473A4B3638_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCOC4=C3C=CC=CC3=CC=C4 | F9734B39DB449642_2877E76EE5E4CD06_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(C=C3)C(=O)NC(=N4)S | 69A5BF12499B4885_F2C311BB15E01584_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3C=CC=CC3=NC(=C4)C5=CC6=C(C=C5)OCCO6 | 85A3A74A79915A52_1A845580A36EB534_6038_UN | 36 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CN3C=CC=NC3=O | EB24A6BBE3C333F9_345E03BB2B8677EE_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN4C(C3=C(C=C(C)C=C3)C4=O)=O)=O | 8FBD5D15CFCBCF12_7007387527C255AB_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C=C3)[N]4C=NN=N4)C)=O | D0675706D2B5AE5D_8552B7B929D01A60_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=C(C=C3)F)[S](=O)(=O)N4CCC4 | 3483CF19EFCA8B0D_D538B190DEFC162C_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC4=C([N]3C)C=CC=C4)=O | 513F269E7EB9121D_77AF90885D1492BA_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C[N]3C(=CC=C3C)C)=O | 860F22D4ED2B13D9_5A35373E49662D22_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC[S](=O)(=O)C3=CC4=C(C=C3)CCC4 | 04868F158B0E57B7_7AB674FACC11095E_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CN=C3C=CC=CN3C4=O | 60EC65E131BDEEBF_8E7CF0A26B9A42EE_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(OC)C=C3)OCC4=CC=NC=C4)=O | 559A204D98EF44E4_45844F51A2FBD8F1_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(CC)C=C3)[S](=O)(=O)N4CCOCC4)=O | A6EDC24A7FED802C_501A91DE2AC981D7_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C(OC)C=CC(=C3)[S](=O)(=O)N(C)C)=O | 8E32315319084A9C_56E4C3BD0C2E2CA5_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C(C)[NH]C4=C3C=CC=C4)=O | F7DEE0921873951C_EA98441E5DB2A27B_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C5=C3N=CC=CC3=C4C=CC=CC4=C5 | 598D0BC44369C4BD_4E1E2AF2A2839CD8_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CN3C=C(Br)C=CC3=O | 67B5CEE56A33820D_1E2BE8822117B124_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CN(C3=CC(=C(C(=C3)OC)OC)OC)C(C4)=O)=O | AFEF0BBCC22199F9_EABF3658492B5FE8_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C=C3)OCC4=CN=CC=C4)OC)=O | A5E6ABCABFD85AE5_15D178FFEB05342C_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)OC3=CC4=C(C=C3)CCC4)=O | 507E471A03A00623_ADFD372B59131DD6_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC3=C(C=CC(=C3Cl)Cl)[NH]4 | BEE433B4E6F79846_AE3E0666D90C8EE8_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(N=CC=C3)[N]4C=NC5=C4C=CC=C5 | 1310C9863BE3FAC1_07AA6D5C008D428A_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(COC3=CC=CC(=C3)C(C)(C)C)=O | F96063FF7F91ADE0_FD251504603B12D2_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3=NC(=NO3)C4=CC=C(OCC)C=C4)=O | E211C0179917DCCE_D96EF1D4778FFCEA_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCN3C(=O)CCC3=O | 676F715D76186008_FF64325BBC193E48_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C)C=C3)N5C(=O)C4CC=CCC4C5=O)=O | DF371B258E1FBACF_AA385D1D7AE42A33_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NN(C(C=C3)=O)C4=CC=C(C=C4)F | 58203B2EF3BE51CB_B9C15538E2CB9888_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCCN3[S](=O)(=O)C4=CC=C(C=C4)[N](=O)=O | 43FB172004F2FB55_DF53F037F63CB927_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C=C3)F)[S](N(C)C)(=O)=O)=O | 6965F37D453E3E45_1E91E9AE59680300_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C([S](NCC(C)C)(=O)=O)C=C3)=O | CBEFCFDE9348B4C1_2815F665AAB0B1A5_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=CC(=C3)[S](NC)(=O)=O)C4=CC=CS4)=O | ED048244B39C2F39_1E27345E988FFA5A_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=CC(=C3)[S](NC(C)C)(=O)=O)F)=O | B1BB59B15F699910_3B99C072163BB1DD_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CN=C3N(C=C(C)C=C3)C4=O)=O | 600B2ACE3EC3FF7D_39414589CE7E5F5B_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CSCC3=CC=C(C=C3)C#N | 4125F1A7D54020FB_18DBABDEA914D903_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C[NH]3)[S](NCC)(=O)=O)=O | 54C25C5DD4749470_DEFCC1EF16516399_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(=O)CC3=CC(=CC=C3)F | 5292FA4AC36F6AA5_657FF4633A30D904_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CC3=C(OC)C=CC=C3)=O)=O | 63F58756072E8EB8_5AB096302279BFE6_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)COC3=CC(=C(C=C3)F)Cl | F40FEEB2DE794960_C807E40F393F028D_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=N[N](C4=C3CCC4)C5=CC(=C(C=C5)F)F | 29F8DAE9B47306A6_56D417BF2AFF20DE_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C([S](N(CCOC)CCOC)(=O)=O)C=C3)=O | 220AD8901D765BF8_879BCD9213928841_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=C(C=C3)F)[S](=O)(=O)NC4CC4 | 9F624A2A6954A45A_FBCD4581F66B158B_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=C[NH]3)[S](=O)(=O)NC4=C(C=CC=C4)F | 403AA879DBAA5D97_DD86BC84462C6773_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NN(C(C=C3)=O)C4=CC=CC=C4 | 7B9EFAB21E3FCB21_74867ACCD268CC53_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=N[N](C3=CC=C(C)C=C3)C5=C4CCC5)=O | 7B739941ECB48A98_2797A83AAB7604CC_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CN=C(N3CC(C)OC(C3)C)C=C4)=O | D1DE8540576AA0F8_EC02DDF44974993D_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=C(C=C3)F)[S](=O)(=O)N4CCCC4 | A274FADF418CC293_5D5A051E578BFFAD_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C=C3)F)[S](NC(C)(C)C)(=O)=O)=O | 27D5FDE8604FB281_83101184B6586D45_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4(C3=CC=C(C(C)(C)C)C=C3)CC4)=O | 7B673F0C15A5C785_E2B23BA1865DC72F_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=N[N](C4=C3CCCCC4)C5=CC=CC=C5 | D33FB8F3D003DE7D_89FBFFE845B55F88_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(N=CC=C3)N4CCOCC4 | E3EAE70E1F4452A7_6844C77B9CABA434_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C([S](N(C(C)C)C)(=O)=O)C=C3)=O | F6469939E4D6195E_1021125994F1A031_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4(C3=CC(=CC(=C3)C)C)CCC4)=O | 275E6AB60C491290_8952BA0AF7900CE0_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3OCCOC3=CC=C4 | 6A7BDF44CA178D00_1636F2386C898524_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC(=C3)F)C4=CC=CC=C4 | BF1A6D5F0D6FAA0D_BA8150E39493D719_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C=C3)OCC4=NC=CC=C4)OC)=O | 5AAA4B5E9063FF96_3507E2D81BC50C20_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C[NH]3)[S](N(C)C)(=O)=O)=O | 930796CCD34917BE_478CD8BD84B24ED0_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCN(CCC)CC3)=O | 8FB1CD4D1BFCF7D2_86DEBE6E0C065911_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C5CN(C(=O)C3=CC=CO3)C4=C(C=CC=C4)O5 | FAF95661C9D602CB_770D7E876B1E47DE_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(OC=N3)C4=CC=CC=C4 | 7EFE7EFE19D8C54F_360CE011E67B1CAB_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC[N]3C=NC=N3 | D4395387421BD6AD_4EEDE2F7D1875EBB_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(C)CCCC3)=O | 110B64D2F3A34C8E_B239BD12270412B6_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)C6=NC4=C(C(=CS4)C5=CC=CC=C5)C(=O)N6 | 1722108E79CA5955_FC50583D57DA539E_6038_UN | 38 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CN=NC=C3 | BBAB292821BE6A39_77F35E034E83E69E_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=C(C=C3)[N](=O)=O)F | 86B721748162DAD9_121E4A1BBCFEA22C_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C[N]3C=C(C=N3)[N](=O)=O | AAB235B0D1A4EE7E_F80A20F5F0DDD0EC_6038_UN | 25 |
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