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)OCC4=C(C)C=CC(=C4C)[N](=O)=O | E7CD90E314D4CDAF_9C28B5593A968B05_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NC(=CC=C4)Br | 3721311FC78F8749_2ED54CDA1C8F3021_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC=CCl | 34ECBFA4A52C9194_09933A99B3FA1E1B_6031_UN | 23 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(C)C(=CC=C4)Br | 90569AB881A5E3D4_B2E4D1E1CC1A7307_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NC=C(C(=C4C)OC)C | B68102DE9C660942_2BE0A73B6FA3FCA5_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(C)C=CC=C4Cl | BBF0D540DD4000F5_C6EB2AA1C9819FBC_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCNC(=C4N=CC=CC4=O)O | F118537DFF312AE6_62AA8AE8F97FB6E5_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC(=CC=C4)OCCCC5=CC=CC=C5 | 436C237703893E55_1E9717B3FF8A87D7_6031_UN | 36 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5=NC4=C(C=CC(=C4)Cl)S5 | 3A187CA241203C56_D05FD053C55AFB4E_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(CCNCC4)C5=CC=CC=C5 | 6E96A7B74EF5A4D7_F670B81378917AD1_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(OC)C4CC4 | DC4B25589A7940B4_16ED9797F0436D77_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(SC=C4)Br | F7AC1E8B0FB1FF72_8B8951A6AD8E5605_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC56CC4(CC(CC(C)(C4)C5)C6)C | 2B6305C6AE23CCDF_826CD6E92E424EA4_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(CNCC4)C(F)(F)F | 8527E0A4977104D3_417674276CED7A96_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CSN=C4 | 9EA8306252C31ABD_53F772547B58D1E3_6031_UN | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC=CC(=C4OCC5=CC=CC=C5)OCC | EE15BEFF22487861_A0B91B8E31DBF0BB_6031_UN | 37 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CSC(=N4)C | 6890997EEC07D17F_8EC5CF08F95B17ED_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(CC)N=C(C=C4)C(C)C | 572BCC1AEBACB4D8_E45811A9A673E1C6_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@@H]4C[C@@H](OC)CN4 | 0019ADAA4D728BCC_D28B0BDCE6DFE2D9_6031_DP | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(CC4=CC=CC=C4)NC(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | D6C6416C9550763D_66B8C8FB33CE8DC8_6031_UN | 46 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CNCCC4C | 541D7F10C479D823_7EBB528002017D23_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC[N](=O)=O | D4FF56DD5B7C7B39_FAAB28E311D4E587_6031_UN | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4COC(=O)N4 | 9703F23D3451376F_F83C091D46B6FBAB_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(N)C(=CC=C4)Cl | 85DD6D8C17FA68E9_77B86B557BC5D7BA_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F | 87331B4C28F819C9_390C501B625DB98C_6031_UN | 38 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4=CC=N[N]4CC | F8855017E9941D14_6F67B8225A8626BD_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(OC)NC(N=C4N5CCOCC5)=N | 3E22F7009083C0BB_AD7B7E8FA257B062_6031_UN | 35 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NC(=NO4)C5=C(OC)C=CC=C5 | 86E19D4C83319C56_489F109711B1FFA4_6031_UN | 33 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCC[S](=O)(=O)O | E4D4169DEAD2BB24_C7AA0B1158D4903B_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C[N](N=C4)CCC5=CC=CC=C5 | D8EB4E45E883117F_F879728D8F8DEFDE_6031_UN | 33 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@@H]4NCCOC4 | 8B3386FD9B42FFC1_CC3CFB9BA621620E_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C)Br | 1299E128295D5976_971B6FDB89B90DA0_6031_UN | 23 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C(C)C)F | 76A4D48D19E945F8_3068A4D0656D44C3_6031_UN | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC(=C(C=C4)OC(F)F)OCC | B20B94F42C5256DF_26FBBD8A370E9698_6031_UN | 33 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC(=C(C=C4)OC(F)F)OC | 9C65DD75988762CE_EC11A5EC8CF1C2D2_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCOCCOC | CFF5F1258C21CABB_1B164A7ED24AA061_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4=CC5=C(C=C4)C=CC=C5 | 1ED52A016F8DF081_377515542B7F5CD1_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCCCN(C)C | 610D7B91989F496C_6CCE54638A9517D6_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCC4CCOCC4 | 27492DCC5DD6F320_26B6C0994B1FEB12_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CN=C([N]4C)S | DF7BDCC82EA30B22_78B6A55B581D43F1_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CCCC5=C4N=CC=C5 | A324C491BCE6934E_80AC785B8A7CF1AB_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(CCC)Cl | 5AE5060E95902E4D_1F2149A57D6B029B_6031_UN | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@@H](NCC4=CC=C(OC)C=C4)C(C)C | 90076B3E90E0E6B0_396B665F01748F1C_6031_UN | 34 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CCCCN4C5=NC=CN=C5 | 8DB54E976BE2232A_7652C6AF8F20BA40_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(CC(C)C)CN | FB726E6C798F77E0_873F7551048351E5_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC[N]4C(=NC5=C4C=CC(=C5)Cl)CCl | E3043DD29C0650CA_0A6AFC02AE9A7FAE_6031_UN | 33 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCNCC | 2A1F134402B69894_00B20E23E634D217_6031_UN | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4(CN)CCCCC4 | 21DB98726D71ED0B_5FB685776A3BA781_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5(C)CC4=C(C=CC=C4)N5 | 7055BBEB4F6ECE9E_04C098011992F884_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C[N](N=C4C)C | E4493366197709EA_0E121D29B844E0A8_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(C)CCCCCC4 | E1494464ECD2A19D_64CC09D0EEE4FBA5_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCOCCOCCCl | 834DE761D08430F8_633C9FCA4E762728_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(C)[NH]N=C4 | 953FFA20DB3C1AED_4469A3BA21118ED9_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(NC)C4=CC(=CC=C4)F | 3121B1212A887BF0_28C708907CCD9339_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC=CC(=C4OC(F)F)OC | 66E88D5FE891BFFD_C0B851B58C6B4590_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NC(=CS4)C5=NC=CC=C5 | 897D09B1B49987BC_9230E9493D0D039A_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC(CC)(N)CC | 8AD9646C9944D575_58EB80261A815B0C_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4=CN=CS4 | 66BA6A0671A50D98_CD66D7FF1E373E4C_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(C=C(OCCC)C=C4)C | 2748774AEAA5C811_8A9E596CAC7F5961_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CC(NC)C4 | C68C005B17831CF0_15FFD884829CCDAA_6031_DP | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCSC4=N[NH]C(=N4)N | EC8096A0A1153BA4_5EA48C1E0D7EEF81_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(N)CCOC4 | 9C1DBFDDECC91DD4_6964DA370B02774E_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCNCC4=CC=N[N]4CC | 8678483D5C3C8503_E5CBE90B5FB42A43_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4(CN)CCCC4 | D749916CCC42F7B4_C93302171497CB3A_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CCCC(F)C4 | F7FFA5D059D00746_A86A77064A78159A_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCNC(CC)C4=CC=CC=C4 | 75AF09244A3BDDD4_5CF384246637E2F6_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F | 6C23FFFDE5B4989A_2E61A9F5F613B9DE_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4=CC=CC=C4 | BA7EB6AD41D22FC4_CE42DD4BA0395846_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(N)C4=C(C=CC=C4)OC(F)(F)F | 59B9833CF12AFC83_DF34F32A24738C04_6031_UN | 33 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NC5=C([N]4CCCC)C=CC=C5 | 9A3A48C011D88FD8_E7B30AEDB24471C6_6031_UN | 33 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCOCC[N]4C=NC=N4 | 07741C0B374B2905_75E88F5DA3D64968_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CN=C(C)[N]4C5=CC=CC=C5 | 656529060A91CA05_FC9AD48C5942F124_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC=CC(=C4)OC(C)C | 35B4AAB602E0BEE4_E8319B843E4817B5_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCCN=[N]#N | 61B11DF9D7FD8F27_55DDDB624893C892_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C)(C)COC4=CC=CC=C4 | 34CD9E3F0B4C3690_83D05E925DB0DBD6_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCCNC | 2AC6C2BA42A6E36A_7A0C853D2F20C074_6031_DP | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NC(=C(S4)C)OC | 4E75289251CCA09B_F134A29F9F3D8186_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@H]4CCCN4 | F00D42207E72638D_5F12247238EC5B4B_6031_UN | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(C(OC)=O)CNC4 | 8610F7742A903246_1784035798A639C2_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NC=C(O4)C5=CC=CC=C5 | 4293456C6B78735D_65738210CE5B8053_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCNC(C)C#N | 2C564AE52F4C3591_CC53180FEB2B7873_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5CCC4(CC4)CC5 | BF45328F41872018_1F09EC322E5C09C7_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CC(OC)C4 | AD41DB2A4DC073B2_9F2894CCA9F27711_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC=CC(=C4Cl)OC | BFC90911F0F80FDB_A66928771DD17A78_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(C)CN(C4)C5CC5 | 77591D4C20C0B16E_4AE6A7CFE55831DC_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C(OC)=O)CNC | 52657C0266AC9D06_D79053340E1D9329_6031_DP | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCN4C(=O)CNC4=O | 94DABBCD00C25DCF_33FD616A34D8B37A_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(CCOCC4)C5CC5 | 3E73E1CC84EB80B6_ECBF4F31E15375FE_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(OC)C=CC(=C4)Br | B378FA1180E440C8_964B0C0A510789EE_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(CC4=C[N](C)N=C4)CN | C0C1D4BC2889F510_1C698F7222643B03_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C)(C)CBr | 8F6678ADCDF5CFD3_B45F1EE593ADA6DC_6031_UN | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CCCCN4 | 247991FF9F7A8B08_0697ADEBBF1FDB75_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CN=C(OC)C=C4OC | 371EFDB2FB22E6C3_E9138E2627737529_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCC4=NN=C5[N]4C=C(N)C=C5 | C043812EC3510F5F_BB8314201B68DCA4_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCC(C)(C)C#N | 49847CFA25848CAC_08057FEE83A7590B_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(N(C)C)N=CC(=C4)Br | B4A40A65208EDF41_402A439A8F4CE039_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@]4(C)CCCN4 | 17E014E039FA32E1_803B83475415F9CC_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(CN)C4=C(C=CC=C4)Cl | 3A59D44F6ABB756B_B2FB099DAD434727_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C)(C)[N]4C=CN=C4 | 4421DD5CB1FD07C1_61E0641138C3F251_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NC=CC(=C4)CN | 550A7CF2F3FF1221_390BA5D7A819848E_6031_UN | 28 |
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