smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC(N(CCCCCC)CCCCCC)=O)=O | E66B21E7C3CA90B7_B0FC624D964FEBE5_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C[N](C3=N[N](C)C=C3)C=N4)=O | B07714D6E46EF1C3_05CEF23531E13F42_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=CN=CC(=C3)[S](N(C)C)(=O)=O)=O | DB946BA5AA1BD4A5_D2B0192E479AFB9F_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CSC=C3CC)=O | 17C14E3E0C81A149_7C84A21A7332C7D3_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3C(C)(C)[S](CC3)(=O)=O)=O | 06979FC5E3E8DDE4_B608316FAABD0D13_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C34N(CCC3)CCCC4 | 537654F7B00E3E15_8C32639CFB2F6117_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CSC(=N3)C4COCC4 | 75D59405AB705A9C_42AE828CEBD26E49_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC4=CC=C([S](NC3=CC=CC(=C3)[S](N)(=O)=O)(=O)=O)C=C4)=O | D9EE83E2C6F6801B_A4DD5773F4B0CDDD_6038_UN | 38 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CC4(CN3)CCOCC4)=O | 15423D7DEFECDE42_85120072603C1340_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC(=O)CS3 | D3E4F4E8FF768037_A7921ED0BB5AFA72_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3NCC[C@@H](CC)C3)=O | 0149B8BEC7748F1C_A6F729D43B6A4D46_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(CCNCC3)CC#C)=O | 4E193A923EF2B4EE_9AC9A61EE8CCD1C1_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=CC(=N3)C)C)=O | 6DB66D300C921AAC_23B78CE3179F57B7_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C6CCN(C(=O)OCC4C3=C(C=CC=C3)C5=C4C=CC=C5)C7=C6C=CC=C7 | B7E7DA93408D95B4_7641B13EEEA88F8A_6038_UN | 43 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3C[C@H](C3)[N]4N=NC=C4 | 80F14B38BB23AF37_34A3B90BC830BA2D_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3CCNC4(C3)CC4)=O | 9E1C24AF4DFC69BA_74DCACC2E76C8FB5_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CC[S](CN3)(=O)=O)=O | E79FCBACAECCB154_9CB9302A5A3E925A_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4C3(CNC3)[S](CC4)(=O)=O)=O | 9082323B13E10BF5_BF85003058421606_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CSC(=N3)CCCC)=O | 52DD1490FCC16EED_786861F0D5A02BF1_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=CN=C(N)C=C3)=O | 774AF3605FCC2C4B_9EDD095A6C41A71C_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(C(OC)=O)C=CC=C3S4)=O | 6A7CE2D820F14082_B08A29DDC9F8C851_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=NC3=C(CC)C=CC=C3C=C4)=O | DEF2F46FA51B34CD_ACC93744047023E9_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC(C)(C)CC=C)=O | 3F2F60E4DBB18FD9_1A2621EF2C44B458_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3C[C@H](O)C3)=O | 045AA405237694F6_4C7A7754955242B5_6038_DP | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CCC(O)=O)C=CC=N3)=O | 6AEA6AC141890BEF_F9F4D94B310A1315_6038_DP | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(C(=CS3)C(OC)=O)S4)=O | 07660D15897CFC0C_BC86E0FF3F1F846D_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C[N](CC3OCCNC3)N=N4)=O | FC10765B9C8F6520_C8E109EA385014C0_6038_DP | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(F)[N]3C=CC=N3 | 0C5DF5CE0BA92EE2_5B350F2AF894771B_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CSC4=NN=C(C3=CC=C(C)C=C3)[NH]4)=O | 6BC6F77113A4331E_8F187BA510CBDA16_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CC3)C4=CC=C(C=C4)[N](=O)=O | 25D5E4659FAC4AF1_10A908452D81F774_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCCN3C(=O)CCC3=O | BCA47597F1374A0B_D6D21EDEF3E694BC_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)=CC3=CC=CS3)=O | 39F2DDB8903084FF_A62146BB0501D4CF_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C[C@H](C)C3=CC4=C(C=C3)OCO4)=O | 10B36BA37D4E08EB_32258E6509F616E1_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C[N](C=N3)C4=NC(=NS4)C5CC5 | EBEAE127BC974588_0E18E5DC085583F5_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC(CC)OC)=O | 46039F55A14CF59D_801D70FCC665695B_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)CC3=C(C=C(C=C3)F)F)=O | 5DDDBD98D41F0EDB_5DF7CF64393D6D9C_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=CC(=C3)C(C)C)OCC4=CC=CC=C4)=O | AE49C86E1E4B195C_DC2F406B9AE19540_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C(=CC=C3F)Br)Cl | 6DB8E9CE41095CAE_D0095AE344806949_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3C[C@H]3C(C)C)=O | B1B55029314D37DE_E0A556C9F958B684_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NO3)C4=CC=CC(=C4)C)=O | 2AACC2B35147749F_3FD7AE5C9994B05A_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C[N]3N=C(C)N=C3)=O | 8B9091B4AB1C512B_226437D0B4575B7D_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC4=NC3=C(N=C(N(C)C)C=C3)[NH]4)=O | 77D0F86CF50B5F23_7E25985707A94D03_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H](C)C3=CC4=C(C=C3)OCO4)=O | 2481F16F05475648_4371D9B96AF4416B_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C4=C([NH]3)C=C(C=C4C)C)=O | 4A32EB1563310513_70F28E558F3045EC_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4(CC3=C(C)C=C(C=C3)F)CC4)=O | 337ED77DF78F174D_4ED3B886513C5F2B_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(ON)CC3=CC=CC=C3)=O | 7DB50861BC31F522_18E1E250459C8B7E_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(=O)CC3=CSC=C3 | F9AD98E53EDD05CD_C78F9D33CA48A3EB_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3[C@H](N(CCOC)C(C3)=O)C4=NC=C[N]4C)=O | D2A9D6AC68213BD2_C03F09FCDFCE8881_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NO[C@@H]4CN(C[C@H]34)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | 18B116707E48FA85_D1DF4F482A01D20B_6038_UN | 41 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(C3=C(C=CC(=C3)CC)[NH]4)C)=O | AFDF028F321F0BE8_7D9059E146A8A2CC_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC4=C(OCC)N=C3C=CC=CC3=C4)=O | 6005122D6357C35C_08ED259ACC89C432_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CON=C3C4CC4C)=O | 9CD6F812BF84A7FA_C769655500DAEBB1_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC4=C(OCCC)N=C3C=CC=CC3=C4)=O | F2FD819CA4337662_F6907363AC63E04A_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(ON)CC3=CC=CC=C3)=O | 7DB50861BC31F522_CDAA9BE7DCB8BC80_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(F)CCCOC3 | DC2CDA881924A235_1E902DD512A0689B_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C3=CSC(=N3)C)=O)=O | 0BAB18A73E9B59AE_0F5013DC1DBA5574_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CC(C)N3)=O | 1499BC5D250A3B90_CCA3433D496ECAB9_6038_DP | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CC3=CC(=CC(=C3)C)C)=O)=O | DCE9E7DA9E5839E1_B16703CE8362E0AA_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CCC3=NC(=C[N]3C4)C)=O | 98CDCD91F1AF82A5_158546A80FDB2B13_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3)[N]4C=C(C)C=N4)=O | 6CECFDDDF2AF036C_41C948D6B3FEAC86_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CCCCC)N(CC)C(=O)OCC4C3=C(C=CC=C3)C5=C4C=CC=C5)=O | AC71AC8E7FE35E0B_01AED0ECC45D8576_6038_UN | 42 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3CCC[C@@H]3C4=CC=C(C=C4)F | A6FC52E0BF8ACF38_3F90CBD33CD4F19B_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C34CC(C3)CO4 | FA9FA79F39313405_2A7C26B1B97C75E3_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCC4=CC=N[N]34 | DCAA8318CFA8F3FF_F412E5E4D384F809_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(N(C(C)C)C=C3)=O)=O | 9CF2EECF749C3D4D_9BD03632BDF1D8F7_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C34CC3CCNCC4)=O | BD09ADC101D70587_DE1A9DCC4182623F_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3=C(C(OC)=O)N=CC=C3)=O | 14BA16861BB13CDA_96B78226632B2B60_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC3=NNC(N3C=C4)=O | 71F4FF3C0FBEAA1E_62C34E001C088396_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)C4=NNC(=O)O4 | 212C5C12E642474B_0AAA20217162BBBB_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4(CC3=CC=C(C=C3)F)CCCC4 | 11AC23E7307CA696_B63DD5FC5E2FEA90_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NOC(=C3)CN4CC(CCC4)N=[N]#N | 0DA3BDCC2714AA30_A24383233F73E143_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4[C@@H]3CCCC[C@@H]3CN4C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | E0E1947286B87A7F_911443AF96F805EF_6038_UN | 42 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCC4(CN3)CCC4)=O | 711551B2D82B39B7_2E315D249D5C9F31_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C34N(C)CC(C3)C4)=O | 43AA66AA737BC2E0_DC3D9F032B23CCFE_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C[C@@H]3C[C@@H](F)CN3C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6 | 1277DC5BDD901F23_9AEDAF560BD0D87D_6038_UN | 40 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN(C)C3=C(C=C(C=C3)C#N)F)=O | 1A0396AA68838081_F70A4B106C320954_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3NC4=C(CC3)C=CC=C4)=O | 8997A6F759F128BC_44235A230172BA26_6038_DP | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(C3=C(C=CC(=C3)OCC)[NH]4)C)=O | A9CF521A9A70A305_0B43967696202DE8_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=NC=C(OC)C=C3)=O | 71A196AD33BBB0D9_3E040D4873C5FE8D_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C[N]3C=NC=C3C(OC)=O)=O | 8E3A953720E34B40_F15BD57B8A81E6E7_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)COCC#C | 8AF9CA3BF19A9D66_D0A060AAD9D84B5C_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CC=C)CC=CC3 | 4E1678E437A5F3B9_FF6653F36D0E7968_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[N](C)C4=C3C=C(C=C4)F)=O | DC63C15072578097_37DEA6FE43761013_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(CCCN(C(C)(C)C)[S]3(=O)=O)C)=O | 2A35175963C9BD54_5EF4841BCD1F80D9_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3[C@H](N(CC)C(C3)=O)C4=NC=C[N]4CC)=O | C56D2C616445D043_B8C77D11EBE92390_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=C(C)N=CC=C3)=O | 8A6D56F1F27332CD_11FB9AA8DFC51A6E_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C(C3=C(C=C(C)C=C3)C)Br)Br)=O | 447C4C8E100C252A_173AABC5CCB66CDA_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C34CCCC3CC(=O)CC4 | D1FDB38D5FE10311_F78CACAD329BB95E_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC4=C(OC)N=C3C=CC=CC3=C4)=O | 54D27BC75730325D_22FFD3A203C0B7E5_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C5CCC4=NN=C(C3=CC=C(C=C3)F)[N]4C5 | 1ED355D295527F6F_DF13CD231E460B4A_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)COC3=CC(=CC=C3)[N]4C=NN=C4 | 4D05EB5460DD0971_5CBAAEEE6C718E5D_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC4(C3)CCCO4 | 4C363FDCFCB97EB4_ADACA59499A86FCE_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)(C)CC3=CC(=C(C=C3)Br)F)=O | 7AFB2045A041F3C5_D9C75840B932E9E5_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[NH]C(=C3)C4CCCN4)=O | A84D29F0EA57393D_D624B2166108D18F_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=N[N]3C)C4CCCN4)=O | F059EA562BE31700_CB39F2E1A0F9A003_6038_DP | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(CC)O3)[S](=O)(=O)Cl)=O | DCEF6D67C507BB74_971B608691D6ACC6_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CC)C=C(C=C3OC)OC)=O | 4FFFF1CB65430B66_484ADF967D218265_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(OC)C(C=CO3)=O)=O | C7D0CF6D315EA2AA_66770E22CCA8EE17_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(N(C)CCC3)C)=O | 01B48369C7F70D95_577BA1D41D97A7EE_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3=C(C)NN(C3=O)C4=CC=C(C=C4)F)=O | BE5B6192B8AAB11B_76966D6FA75D9BED_6038_UN | 32 |
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