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=NOC(=C4)C5=CC=C(C=C5)Cl | DF5D1BE406055DA0_62749A003D1D275C_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5(C(N)C4CC4)CCCO5 | F30739BD3AFCC872_6E7AF03EB87AF925_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(F)CNCC4C5=CC=CC=C5 | AF5B07C57D9DC77A_89F503571641E7C4_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC(=N[N]4C(C)C)N | 2C2726800EDE7DBF_09E64445E0B6D53E_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5(C(N)C4CC4)CCOCC5 | 57FF60AD1F2B140D_4E2F1DBCE701223A_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC[N]4C=CC(=N4)[N](=O)=O | 52667074A30A7D54_8F605B42ABA81C8D_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC(=O)C(=CN4)OCC5=CC=CC=C5 | 043FBB3679CFDEAD_B3A58BC117523056_6031_UN | 35 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCON | 381E8FAB21111FCC_EEAAAE15BFF2D2A6_6031_UN | 24 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC(=CN=C4)C5=CSC=C5 | 5A0E65B420849B66_1B93ABA6673F5661_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4=CC(=NO4)Br | EA6605EC7B9BE75C_8F3D564E1A9F68E4_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(C=C(C=C4)C#N)Br | 37A7337037CE20C3_097A093BEE9A8B6D_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NOC(=C4)C5=CC=CO5 | E8E58241E032E926_2992D4720A20708D_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CCNC4CC | C0AFD42B4C1461D8_1357C7D351A5C50B_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCNC5=NC4=C(C=CC=C4)[NH]5 | 20E00542F01FFEBD_9316A584CFFF07B8_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CCNCC4(F)F | F925194FBFB64DE1_BBB63D5884FA56E0_6031_DP | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC(=C(C)C=C4)[N](=O)=O | 42998E49B1D089F6_F62F1A9F61C180F0_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NOC(=C4)C | 328B6CC27F4300EA_2A98393271925F68_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C[N](N=N4)C5CCNC5 | 3F225EDCCA2DEEAC_61A4E31FABE0DC35_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=N[N](C=C4)CC(F)(F)F | B2670C53D3B9F432_2AC1E63B53EB3B46_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=N[N](C=C4)CC(F)F | DDFA01F748FA213A_549FD32BAE70C30C_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4CCOC4 | D80F63960A36C467_7846B12D98D75483_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@H]4C[C@H](CN4)O[Si](C)(C)C(C)(C)C | 28557E5CB75991E5_FB61054A914709D8_6031_DP | 33 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(OC)C4CCOCC4 | 992CB1D317CD1FED_A99454C70A5E4CE4_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CSC5=C4C=CC=C5 | F91D56FDE37431B0_82454658DDAD2999_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4=C(C=CC=C4Cl)Cl | 74D461370A9E39F8_B65B184A92BB507C_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(CC)NC | F44BF228C4E4FD81_C2A3D24B33285712_6031_UN | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5(C)CC4=C(C=CC=C4)N5CC6=CC=CC=C6 | 861C5AB0EDEA4034_26FDDA78099499D2_6031_UN | 37 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CC(F)(F)C4 | D70FC02C93CB3F93_247EB9B629424A6A_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CCCC4(F)F | FF73A1FE9205238E_A251BE1132118B7C_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCC4C(CCNC4)=O | CEB9713E14F29411_81167C1AB2733ACA_6031_DP | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(C(C)C)CCCNC4 | 4057A1377C02C91F_682E9D06E34F2C70_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC[N]4C=C(Cl)C(=N4)[N](=O)=O | E4EBF83802BA2C78_540981C96E910D2C_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C[N](N=C4)CC(F)(F)F | AF5DDD63A7433B63_7870DBA5EEED7BD9_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C[NH]N=C4 | 3AD0FE75BF9D498F_C9DD6D4E717D016D_6031_UN | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CC4(F)F | BB03D372D09016A4_15CD6AD202E8FCE9_6031_UN | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[CH]5C[C]4(C[CH2]C4)C5 | 390D4763CE66867C_24C8193C13EBE9EE_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCNCC4=C(C=CC(=C4)Br)F | 7B4077E1F7A6C640_16ED99844BE576A9_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC=C(C=C4)C#CI | ED226C3AA1A2D811_424DA6E801344C85_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C)(C)ON | 7AA01979A7F2CB51_34F70F9EBD4B1358_6031_UN | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(CCCCC4)NCC5=CC=CC=C5 | DE2E905D6DE7A322_1D11B7392B467FE2_6031_UN | 34 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCNCC4=CN=CC=C4 | 048A8FC7CC1A1E29_10E44D3DAD5C5A1B_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(CC)NCC(F)(F)F | 3560E968119317E8_0F24702D3000048C_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C)(C)C=C | 28B935F12BBFE377_382F450049D2255A_6031_UN | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC(SC)C | 79B3A8AAA80637FF_DCD912B3C8D49A95_6031_UN | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(CSC)C | 6A165D4B56BED7B8_5E7288E06EA78102_6031_UN | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CCCC4 | 7F549D7BB305CC02_9F9E4049726B10B1_6031_UN | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCOCCC | 55A835B4CD357E91_BFBF3B1E002203A7_6031_UN | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC[Si](C)(C)C | 542A005D0D783E0A_B613CC4534EFA3FC_6031_UN | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(NC)C4=CC=CC=C4 | 564C58B1855509A9_D596806AA7799C7F_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCNC4=NC=CC=N4 | 1ED47FDAAC5EE139_D135009A788C48D2_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(SC)C | BDC6B50758B4F0AA_304850731B4C8AD5_6031_UN | 24 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CCCN4C(C5=C(N)C=CC=C5)=O | 96056178248D6ADF_79975AFC5A539C71_6031_UN | 34 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(NC)C4=C(C=CC(=C4)OC)Br | 24FF7E1AEB812767_AE6F3D46C4969843_6031_UN | 32 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(NC(C)C)CCNCC4 | 55544C54547868B5_46E2E4FB9A0DC873_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NN=C([N]4CCOC)CCC5=CC=CC=C5 | A0C7A5A7B61672A5_DB1B3E531E230028_6031_UN | 37 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5=C[N](CCC4=NC=CC=C4)N=N5 | 2876510C776DC109_6B4E55E2C699122A_6031_UN | 33 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC(=C(C=C4)OC(F)F)Br | 08C9D7CA2B61558F_4043E901A6C204E1_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(CCCC4)NCC5=CC=CC=C5 | 18D9CE089D390F46_729F6C7EDE8B95B0_6031_UN | 33 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(CCCN4CC5=CC=CC=C5)C6=CC=CC=C6 | A0AF7C042BC1EBA4_543547454BD89487_6031_UN | 38 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NC(=NC=C4)CCC5=CC=CC=C5 | A98944F3EDF97928_E31D0AFEE8971FF8_6031_UN | 34 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCNC4=CC(=CC=C4)F | 3E21FCF112BA9AB2_2709DDA727582ED6_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(N=N[N]4CC)C | 9C4C8CF79DF75588_4B9CC8EFCF01FAE3_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NN=C([N]4C)CCC5=CC=CC=C5 | D1099E9AC3F0BA9A_A8C5509167F2F077_6031_UN | 34 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(CC)=C | 81AB5AD8292F024C_11BF5C9090382BF9_6031_UN | 24 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCCCCC#C | 1A7917C401DC9F29_CD20185862475F6F_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(N)C4=NC(=NO4)C5=CC=CC=C5 | 81F7F5441E2138F1_C6ABC9E36F07FD10_6031_UN | 33 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(NC)C4=CC=C(C=C4)Cl | ABFACA33DCE27A12_C965B15A6C8FE1B1_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5=C[N](CCC4=CC=CC=C4)N=N5 | 1617FD1104B86601_5131DEB6E8078801_6031_UN | 33 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C)[N]4C(=NC5=C4C=CC(=C5)N)C(F)(F)F | FD288A06092B5249_39940ACD2D0924C7_6031_UN | 36 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC(N)C4=CC(=CC=C4)C(F)(F)F | 9BD428CE2C35CC66_FB2A40ACC59E5004_6031_UN | 33 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC(C)[N]4C(=NC5=C4C=CC(=C5)N)C(F)(F)F | 82DEEE5ED76F89CB_D01CA3D89E9943F4_6031_UN | 37 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C[N](N=C4)CCC5=CC6=C(C=C5)OCC6 | E2CAB9C460976BB7_EFC92FEB0F8A7E17_6031_UN | 36 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5=C[N](CC(F)(F)C4=CC=CC=C4)N=N5 | 5EAAC80796E8E62B_73462B84F91EAF70_6031_UN | 35 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCSC4CC4 | B83CFDD7DD8F1545_ED8167F6875C40E0_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC5=C4C=CC=NC4=CC=C5 | 6E961DDBDD75C781_1D0C3C942AF1F894_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C(C4=NC=C[N]4C)N)(C)C | 4B6ED61274B71C76_54A033C9433C4D7C_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CSN=N4 | 2ED4F208BD74BCF3_0D7C9A5B186496A0_6031_UN | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NC=CS4 | 71562A6C84B39550_EDE9D72CC0ED2A7B_6031_UN | 25 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC=C(C=C4)C#N | 5307D6FD4C64C542_1E7BBFC05ADF116C_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C(CC)C)OC | 9F8F70E3195D5404_AF99627EFFF64168_6031_UN | 27 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5CC4CCC(N4C)C5 | 3760365DFB41E339_8BCCE9B26ACD3497_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(N=C(C(=C4)F)Cl)Cl | E5723A74151FC8FC_FD99AE73A01E6DDA_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCC(C)CN | 684187D48D4FC739_CA028F83B640C6B6_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CN=C(Br)S4 | 90EC12D17DE18054_05CABC906EEDA2AC_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC(=C)Br | 594A4868E6DFA923_CA233E86F560FF6B_6031_UN | 24 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4=C(C)C=CC=N4 | EE040DDAD1E4140C_253EEB45782F0502_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=N[N](CC)N=C4C | 1A7DA8E6B5BC141D_8FA00A3824F4595D_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(N)C#C | 565B5D46F79DC8FC_E42A0730305A45F5_6031_UN | 24 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCOC4=C(C=C(C=C4)Cl)Br | C5279CAD3ACCD7DC_F34701E59D7ECD4E_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(C=C(C=C4)F)Br | 97DDAD6A04FB8CCF_FAFA5A1C3DEDE791_6031_UN | 28 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCNC4=NN=C(C=C4)Cl | E4A55341938A8663_D24DDBCA97950B72_6031_UN | 29 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC#CCN | 44409E1596F328B6_9EA98522BE5A9082_6031_UN | 24 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCN(C)C4CCNCC4 | 0C646E87182EDBCC_5A49D3A1BEF4B2C7_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4C[S](=O)(=O)C5=C4C=CC=C5 | 271326083FECF969_457DFFB067B3B2EA_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(N4CCNCC4)C5=CC(=CC=C5)Cl | 5CCB601AB7DE0E26_6D8E70AAA96BE144_6031_UN | 34 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCOCC4CO4 | 4A45ADACB115A3E3_4098A546C701EE33_6031_UN | 26 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(N(C)C)N=CN=C4Cl | C34BF1AF1B047E53_F1630788D84EDC53_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5=C4C=CC=CC4=CN=C5 | B40EA6C3F0750FB7_B6818A332BE1AD76_6031_UN | 30 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=N[N](C=C4)C5=CC=CC=C5 | 65AD14DC7A43B7DD_92C49E19C2ABED53_6031_UN | 31 |
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCC(C)(C)CN | B5009B89E06DF11C_555476A78A4357CB_6031_UN | 27 |
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