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)OCCN(CC)C4=CC=C(C=C4)N | 3F275B2AF4DA474E_C7128B856AA6BD68_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC5=C(C=C4)C=CC=N5 | 17AD343210A9CB76_B76D21799DC3F3BF_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@H]4C[C@H](N)C4 | 4ECEBA6400FF98E7_71FA846485855203_6031_DP | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC45CCC(CC4)N5 | 34D91AA0898D44B4_274227F3AC38C07C_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CN=N[N]4C5=C(C=CC(=C5)Cl)Cl | 70655E371ED35FA8_E9E64EE2D4BBF428_6031_UN | 33 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCNCC4=CC=CC=C4 | D9B924163968ED9C_1E9D2D67FEE8A5F2_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(OCC)OCC | E8F3B7A52C6F7E95_62C33B46CE358428_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C[N](N=C4C5=CC=C(C=C5)Cl)C6=CC=CC=C6 | 24337955D2F5B3BD_13884BDF9C777E0B_6031_UN | 38 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CN(C)C(C4)=O | AD7E6789D3C002AA_20728B0062C5154C_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(F)(F)C4=CC=CC=C4 | 8A3C44A7EDE47B5F_CE273BB45AF9D0A9_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC(C)(C)CBr | B98762F6D64CA9B0_617D154C591910E3_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=N[N](C=C4C)C | 99426951EBAE1EB3_10C3F967D38D19CE_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5CCC4=C(C=C(OC)C=C4)O5 | 4FF39936DBEAC112_E930706BB7E0CA96_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(C)OC(=C4)C(C)(C)C | EAB4271444A1FF7A_76D036AD9CD1FAA2_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@@H]4C[C@H](OC)CN4 | 5638AB4550F1259D_B720B9AB9B4019DD_6031_DP | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(C(=CC(=C4)C)Br)C | 16BED3DBF47ABFE8_6B8F3B79A2A1264D_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC[N]4C(=C(C(OCC)=O)C(=N4)C)N | 210F90BB97DB9956_F194FDE23CEC1DB9_6031_UN | 33 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC(N)C4CCCC4 | 09731AB646677668_1964F4DA2EB50B75_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@H]4[C@@H](N)C5=C(OC4)C=CC=C5 | 07A17EBD2F3E0A4E_35BC2CD0C1D1B4DD_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@H]4[C@@H](CCNC4)C5=CC=C(C=C5)F | 36136B1BB9ACDAD8_6D10A3DC25041303_6031_UN | 33 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C)OC(=O)C(C)C4=CC(=CC=C4)C(=O)C5=CC=CC=C5 | DC4504388913DCB2_F2DF1B0A0414CC1B_6031_UN | 41 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCN4CCCC5NCCC45 | 1346E5E20E296452_2F3F7EC7922B46D2_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(CC)CN | B7870BD37C4CD72F_5731C2A77877B912_6031_UN | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NC(=NC=C4)C5=NC=CC=C5 | EE8DAD53560A6A30_B58A2266B515F3E9_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4C[C@H](C)O[C@@H](C4)C | 81094D42477298EE_46717A936CF38A68_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(C=C(C(OC)=O)C=C4F)F | 708FB72A9592C6BD_68554989E1854BAD_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC45CC(CN)(C4)C5 | 98C8068C15F395BF_2DCBBC89C7DC6209_6031_DP | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C[N](N=C4)CCF | E1B5218150E21C09_78DBD39DB8F262B6_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCOC4CCOC4 | AA0322C5F3988B7F_177D05CF9B407ED8_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@H]4C5[C@H](N)CC(C4)C5 | 59586CE8DD377796_769B7D4549E83489_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC5=CC4=C(N=CC(=C4)Cl)[NH]5 | 89C3B18AB976BBA8_1CD83DDD9D8C0036_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC[N]4N=CC(=C4N)I | 1D9E72F89F7706C2_FCB12D946EA752CD_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@H]4C[C@@H]4C | 4E15D67AA59D26D4_106434C578640706_6031_UN | 24 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(CCNCC4)C(F)(F)F | 7146947257B6F472_CDD1481EB1B0E5CB_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CCC(O4)C(F)(F)F | F9A376561AABFCA6_3D2050532A6B9DA7_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NN=C(COC)[N]4C | B4B2C871454D7CC6_1D4B73EFD3DB1C00_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC=N[N]4C5CCC5 | 9ECEF6D3D562AFD8_971CD920419D98D1_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(CC)ON=C4C | F834B0C6F11EF5A2_B3692548C22B6EC4_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C[N](CC)N=N4 | F0472FA83A11A051_3F176DBD97DFBB83_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CN=C(CN)S4 | 1D04495B24E7E55A_283DD82198CEC910_6031_DP | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC=C(C=C4)CC=C | 53924204D39DE148_7A80261685F92CF5_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CSC(=N4)C5OCCO5 | F6EE11D4334D7D77_E0FD6679A7338CBE_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@@H]4[C@@H](C)N4C(C5=CC=CC=C5)(C6=CC=CC=C6)C7=CC=CC=C7 | C21E92065C8397FE_F15EF34923103D25_6031_UN | 43 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC=C4CCOC5=C4C=CC=C5 | 4361A8DC22F4A2B8_97F458B24F8F625D_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(C=CC(=C4F)Cl)Br | 3D70ED6A18A58E8E_78536354B8A2A081_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4CC(N)C4 | 466A8D4C2BBFF904_4C6241886F970BD3_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4=C(C=CC(=N4)C(F)(F)F)Br | A6B94BB236FDC03B_7373150546C15EDE_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(CC4(C)C)CN | DC64FD276191D54B_C17CB06B48229D4C_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@@]4(C[C@@H](N)C4)C5=CC=CC=C5 | ECDA54C6D2EB3F9D_FE9A1ACF1C8757AE_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(CCCCCCCC)N | 2A8BAF0A5BBC36EE_9FA3557BD2E048BF_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[CH]=[C]4CC[CH2]CC4 | BD42A1D056DC4A26_D11867C48CEB71AC_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC(=C(C=C4[N](=O)=O)Cl)OC | A5959B0BD2BAC333_C421FE655706AE4F_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC45N(CCNC4)CCOC5 | D6A228F28BEC3A79_2C285C2200DBD254_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CN=C(C(C(C)C)C(C)C)C=C4 | EF60FA26FDA9AAAE_AC7B06FD8CDFFE38_6031_UN | 33 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4=C(N=C(C)S4)C | 49E5A541873BFDEC_3A9CD583EBC8821F_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC(=NC(=C4)C)OC | 87F4C104D20278A9_22E10010CE20B7C3_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4CNCC4 | 6DD5BEF9E2614E2B_44F6163DA1CF3A41_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CCN4C5CCOCC5 | 3BF71DA542336759_6F9CA006586DF473_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC[C@@H]4CC[C@@H](N)CC4 | 89532FBF93B96A09_DF25C9213A879034_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(ON)C4CCCC4 | 206411873A148BDD_B2B1532904D7295B_6031_DP | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCOC5=C4C=CC=CC4=NC=C5 | 2B60F07B2CB70E6C_077BEB4E287E2BCD_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C4=CC=C(C(C)C)C=C4)N | 11A49B922F5F1660_870F48FA7EC3A314_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(F)(F)C4=CC=C(C=C4)F | 9CF88DD2AAAB5693_8059F659058EF875_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5=NC4=C(N=C(N)N=C4N)[NH]5 | 97B1F7A56CCAFC74_AE3DC91AB3F9F029_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(C=CC=C4)I | C4426384CDCBCE50_3CD8F2BE49DC5C6B_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(COC)(F)F | 0EDFE4B53430E227_DF4F050ED8A43DC3_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCOC4=CC(=CN=C4)Cl | 9FFD2B58C9572D0A_0781FBF697C69567_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NC=C(C(C)C)O4 | C742D029D7221739_E65F09F81C9FD413_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CCC(=O)O4 | CE6E1B08A6EDBF43_15306F49C37C2374_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CN=CC(=C4)C(OC)=O | E0B56CB3B866323A_83D18BD48A6FE757_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(N)CCCNC4 | D1CCD92A4A0BBD15_E718BD5A9AC93065_6031_DP | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(N)C4=NC=C[NH]4 | 19ABEAA6D222AF97_38B39265B24C6839_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CN=C(C)N=C4 | 0548DFC1FDE4AA0D_4D84F21170E76897_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CC5CC4C6CC56 | 998753B710D1844A_7A6364A128F527E6_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCCF | 7D2797366E882888_426F36EF815CF621_6031_UN | 24 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC=C(O[Si](C(C)(C)C)(C)C)C=C4 | B16884DCDDD95070_563EC6AD1B86A656_6031_UN | 34 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC=C(OCC(OC)=O)C=C4 | 6A9EDA9DAA8F4344_049E978A76CC5EE9_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CNCCCN4 | D8294337E06BFC27_BEF4D15CA85F247C_6031_DP | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4(CCC#C)N=N4 | CC9D73311CF88E7A_AA41F566D6D34364_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(C=C(OC)C=C4)OC | 6AB1562657BAEB58_5CBA6FD4DA401355_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(CCC4)C5CCCCO5 | B1BA2ED7351566F1_DAD58D765C11ECA8_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CC5CCC(C4)[S]5(=O)=O | 6FE1C73E15718D74_CD8A846872D1734D_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4C5=C(OCCN4)C=CC=C5 | 0C7AE66F2F1E6656_B6AEC2A64B04DCA9_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4C5CCC#CCCC45 | EDB4D91760EAA7C8_C1E06F46779A96C7_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@H]5CCC(C4=C[N](N=C4C)C)N5 | 1D8D5478AAA6CC5C_2AC47A3F16F8D0C9_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC=C4CNC4 | AA849EDA90D5A605_CD80B625FFDD4136_6031_DP | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4=C(C=CC=C4)C=C | 9922C5156E394C76_4C87FDC114EB4B72_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4CCCC4(F)F | 5D67F25293D41642_0F42F9E553BED397_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C)C4CCOCC4 | 618D32978D3E493E_77BB53DE0A9ECB54_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@@H]4C[C@@H](N)C4 | 4ECEBA6400FF98E7_5DF012819CECDD73_6031_UN | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CCC5(CN4)CCCC5 | FC7B744490FED6B8_D01E26C826DDCF3B_6031_DP | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC(=N[NH]4)C | A835082F3294CE22_5C27C54443A756A4_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC56CC4CC(CC(N)(C4)C5)C6 | 24906240B135C45B_AEC983126EC52390_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4=CC5=C(C=C4)OCO5 | 0A82D2625877A979_660829446BED006A_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NON=C4CC | 46DD33716B87F76C_DEA170AC82DA2D88_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCOCCC=C | DBE741022E9C1908_2013CEEC22902B88_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCOC4=C(C=CC=C4)Br | 279D83007494D5C4_87AB5368C21E11B8_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@@H]4CCCN4C | 5760C6C0329E9339_3C4C6180661C473D_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CCCN4CC5CCCN5 | F92B14B5B63FF544_4C2C12DE01DFBAA2_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(C=CC(=C4)C(OC)OC)F | DAB08BDAE3480104_EC8E8C4C8A4A6C4D_6031_UN | 32 |
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