product_name stringlengths 43 43 | product_smiles stringlengths 23 83 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
"0DC0FA6457E21699_E81E516D89B7614F_6031_UN" | "CCC(CC(=O)OC[C@H]1N(C)CCOC1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"686677993919FD5A_328039831FBDB095_6031_UN" | "CCC(CC(=O)OCC12CC(N)(C1)CO2)C3=CC=CC=C3" | 21 | "99BC2B0F65547B51" |
"62074944CE16A23B_0828E5A6BD8734DE_6031_UN" | "CCC(CC(=O)OCC1(CCNCC1)F)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"1D54F97C1780D38C_0E956C94CB04F2A4_6031_UN" | "CCC(CC(=O)OCCNC1=NC=CS1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"32E829B747BB0DBC_D75B864A910E8C87_6031_UN" | "CCC(CC(=O)OCC(C)(C)CC(=C)Br)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
"5B1FE338844A8E26_029770157CAFA655_6031_UN" | "CCC(CC(=O)OCC(CC)(CC)SC)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
"D405BAE7DDFE7221_EADC032E69D94912_6031_UN" | "CCC(CC(=O)OCC1NCCOCC1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"22B6CCF99A40CC13_8278019FFDB61DFD_6031_UN" | "CCC(CC(=O)OCC1C2OCCOC12)C3=CC=CC=C3" | 21 | "99BC2B0F65547B51" |
"64540CB3FF06F511_CA3BFC713399774F_6031_UN" | "CCC(CC(=O)OCC1CCNCC1C)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"61AB4A38F6E198D3_E114EED375893317_6031_UN" | "CCC(CC(=O)OCC(C(C)(C)F)(C)F)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
"83DB1ECA13F80290_6580005AB8D251B8_6031_UN" | "CCC(CC(=O)OCC1C(F)(F)C12CC2)C3=CC=CC=C3" | 21 | "99BC2B0F65547B51" |
"615537F8D2D040C9_ACA3D3BCCD006660_6031_UN" | "CCC(CC(=O)OCCCOCCCN)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
"1217B588E7A8E063_1B77A538BE195383_6031_UN" | "CCC(CC(=O)OC[C@H]2[C@@H]1C[C@@H]1[C@@H](N)C2)C3=CC=CC=C3" | 21 | "99BC2B0F65547B51" |
"26CBBBA25E32A274_CEA54DDEDAE588FB_6031_UN" | "CCC(CC(=O)OCC1=CC(=CN=C1)Cl)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"27FACFEC9C526306_C6FDD3C859B2D5CD_6031_UN" | "CCC(CC(=O)OCCC(=O)CCC#C)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
"C47364430E70B565_1C3EE76FC662D21B_6031_UN" | "CCC(CC(=O)OCC(OCC(C)C)C)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
"623F7C784E5AEEE9_8C6B0BB12C2C08CA_6031_UN" | "CCC(CC(=O)OC[C@H]1NCC2(C1)CC2)C3=CC=CC=C3" | 21 | "99BC2B0F65547B51" |
"DA5BA3636ABE96EB_95DC8595C2DAB0AF_6031_UN" | "CCC(CC(=O)OCC1(CN)CC=CC1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"5EF8C5E0AF7DA7F8_387C8B7221D8E5A5_6031_UN" | "CCC(CC(=O)OCCN(C)C(=O)CBr)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
"68481A53A45D0A57_7D31174979FA3F65_6031_UN" | "CCC(CC(=O)OCC1(OCC)CNC1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"99BE4C3C4CFFD264_803A1D9B55B83CA4_6031_UN" | "CCC(CC(=O)OCC1(N)CCCOC1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"471F6114D5CE5275_2363136EDD9C4F27_6031_UN" | "CCC(CC(=O)OCCCC1=NC=C[NH]1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"50C48D4B8516018D_F4A5297775863625_6031_UN" | "CCC(CC(=O)OC[C@@H]1C[C@](CN)(C1)F)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"20D754AF9E2E1822_E677C7124E4D3076_6031_UN" | "CCC(CC(=O)OC[C@@H]1C[C@H]1C(OC)=O)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"D865008AF87A5D4C_DB25EFBE43AAE5E6_6031_UN" | "CCC(CC(=O)OC[C@@H](C(SC)(C)C)N)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
"4FC46D7CB583B951_54A74358BF3131AD_6031_UN" | "CCC(CC(=O)OCC#CC1=CC=CS1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"10614FD2B07E6608_6E671833EA04F8A8_6031_DP" | "CCC(CC(=O)OCC1CNCCNC1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"228E1436A6C127F0_2B82AF991772E6E8_6031_UN" | "CCC(CC(=O)OCC1(CCC1)C2CO2)C3=CC=CC=C3" | 21 | "99BC2B0F65547B51" |
"68913B1FA6B1D7D2_1638B3CF681DA88D_6031_UN" | "CCC(CC(=O)OCC(CC(C)(F)F)N)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
"08D2F8AE774BF96B_123F866A92160D32_6031_DP" | "CCC(CC(=O)OCCC1(CNC1)CN)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"89E3C58B5BEE8BA9_54020945D515EBDE_6031_UN" | "CCC(CC(=O)OC[C@]12[C@](C)(C1)CNC2)C3=CC=CC=C3" | 21 | "99BC2B0F65547B51" |
"FB034D428F862B28_73AE135094FAC6CB_6031_UN" | "CCC(CC(=O)OCC1=CN=C(N)N=C1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"10B402A6CC116CE6_56E068962E33FF1C_6031_UN" | "CCC(CC(=O)OCC1(C)COC(=O)C1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"73C948D814E00227_47F19F866FE7148D_6031_UN" | "CCC(CC(=O)OC[C@H]1C[C@@H]1C(OC)=O)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"EAE0291E0AA0B150_C8BEB98D4C9383F1_6031_UN" | "CCC(CC(=O)OC[C@H]1C[C@](CN)(C1)F)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"116E2DCC562B3F1C_CA5C4C78F4C718EA_6031_DP" | "CCC(CC(=O)OCC1CCNCC1N)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"BE214C699B6311C3_2E6D1988093C3184_6031_UN" | "CCC(CC(=O)OC[C@@H]1CNC[C@@H](C)O1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"29891D9F5C6BA97B_1DE046064753AA31_6031_UN" | "CCC(CC(=O)OCC(CN(C)C)(F)F)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
"E19978213D2D8BF7_4591AACC24DB3910_6031_DP" | "CCC(CC(=O)OCC1C(CCNC1)N)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"F1C9F0088EBFDC93_34083A448D9766E2_6031_UN" | "CCC(CC(=O)OCCOC1CNCC1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"3ADDC5E8631CF46B_EE5C7CFC9F8FF903_6031_UN" | "CCC(CC(=O)OCC12CC(C)(C1)OC2)C3=CC=CC=C3" | 21 | "99BC2B0F65547B51" |
"06E3662CA0E86DE7_BFB12429EA866C89_6031_UN" | "CCC(CC(=O)OCC1=N[N](C)C(=C1)Cl)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"ADE4A92A5C779151_70CF83D8F0EE814F_6031_UN" | "CCC(CC(=O)OCC1=CC(=NO1)CCl)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"41D201BD5A838A79_C64C512DDE4B12A3_6031_UN" | "CCC(CC(=O)OCC1C2CCOCC12)C3=CC=CC=C3" | 21 | "99BC2B0F65547B51" |
"DE1F612AFEFC4F74_95766666F25523E6_6031_UN" | "CCC(CC(=O)OCC1=N[N](C)N=C1Br)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"89F0EFABE6C8B006_669C2D6FA0D615EA_6031_DP" | "CCC(CC(=O)OCCCCCCCN)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
"D2AE2AB1818831AF_13E1514EC14A7619_6031_UN" | "CCC(CC(=O)OCCC(C(C)(C)C)N)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
"0DD182A08DC0419F_F1C00AAC7D7BF7FA_6031_UN" | "CCC(CC(=O)OCC[C@]12C[C@H]1CCC2)C3=CC=CC=C3" | 21 | "99BC2B0F65547B51" |
"5DCAEA5BB010E6EA_DA2C0746E6C65805_6031_DP" | "CCC(CC(=O)OCCNCCC(O)=O)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
"B75F0DF4DD307AAD_CA2B699A867E418C_6031_UN" | "CCC(CC(=O)OCC1=C(C)CCCC1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"12C6481F69DB438A_A5E556CE353FD459_6031_UN" | "CCC(CC(=O)OCC1=C(C)N=C(S1)Br)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"4CE9411DD4F39279_19C6154FE3B2D728_6031_UN" | "CCC(CC(=O)OCC[S](=O)(=O)CCBr)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
"92537EF17CBBF8DF_2B3510789D34A42B_6031_UN" | "CCC(CC(=O)OCC1=CC(=N[NH]1)CN)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"2298905F2795D0FC_029C872334A522CA_6031_UN" | "CCC(CC(=O)OCC1C(C)(CNC1)C)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"7072EDB0FF3E1559_EA9F5B67EF1119AB_6031_UN" | "CCC(CC(=O)OCC1C2CCCOC12)C3=CC=CC=C3" | 21 | "99BC2B0F65547B51" |
"E110C7A1C6574C6D_C05E16CDACCF8879_6031_DP" | "CCC(CC(=O)OC[C@@H]1CNCC[C@H]1N)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"D1123F210D40BCEC_398AA667A0B3465C_6031_DP" | "CCC(CC(=O)OC[C@@H]1CCNC[C@H]1N)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"1328781A428AC805_607A9E1A831D556E_6031_UN" | "CCC(CC(=O)OCCC(NC)C(F)F)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
"32E28770D890920B_9203E64E660E370D_6031_UN" | "CCC(CC(=O)OCC1=C(Br)SC(=N1)C)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"539AC8BD24B61849_9073CFC48ADC17B1_6031_UN" | "CCC(CC(=O)OCCN(C(OC)=O)C)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
"372A266A6C55E17F_BFF6E0ACCFEE9B66_6031_UN" | "CCC(CC(=O)OCCSC1=NC=C[NH]1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"534C3D4A401EF6BF_5200BB9238C80916_6031_UN" | "CCC(CC(=O)OCCC1=CC=C(Cl)S1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"5D2C026E8AB9568F_7C7726C2B7EB8366_6031_UN" | "CCC(CC(=O)OCC(CN)(CN)CN)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
"5E2F0662F8808936_763C06CA9D4624EA_6031_UN" | "CCC(CC(=O)OCC(CBr)(CBr)CBr)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
"288BB8ABF57BF378_DFFFDE92C0F306BF_6031_UN" | "CCC(CC(=O)OCCN(CCNC)C)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
"44C9856A71D92E9B_A95A3EDE3C9A2592_6031_UN" | "CCC(CC(=O)OCCOCC(F)(F)F)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
"A0227CD5FF187D7A_53D95C1C2208CB59_6031_UN" | "CCC(CC(=O)OCC1=NC=C(C=C1)Br)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"AE23AF41C9FF75AE_5886AAF169F0A6F2_6031_UN" | "CCC(CC(=O)OCC1=NC(=CC=C1)Br)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"5A994CF2A200E1E0_A4D8EDF793A0740A_6031_DP" | "CCC(CC(=O)OC[C@@H]1C[C@@H](OC)CN1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"FB5749BB1E767F1B_08E8B4AB777EEBF0_6031_UN" | "CCC(CC(=O)OCC1CNCCC1C)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"7122290B131ECE48_B1F9ED3A2DAB06E8_6031_UN" | "CCC(CC(=O)OCCCC[S](=O)(=O)O)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
"BCF6BFD32787AC55_1A9DB248FFEA8105_6031_UN" | "CCC(CC(=O)OCCCCCN(C)C)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
"90A4F0F214EB7C72_0EE543702D62D522_6031_UN" | "CCC(CC(=O)OCC1=CN=C([N]1C)S)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"4705C9A83959EA51_F16C937A71FCC736_6031_UN" | "CCC(CC(=O)OCC(CC(C)C)CN)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
"46D63FFFD110B80F_7841FB02CD3B767B_6031_UN" | "CCC(CC(=O)OCC1=C[N](N=C1C)C)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"E42D0E0BCD50277A_2EB8660D6FFECDDF_6031_UN" | "CCC(CC(=O)OCCC(CC)(N)CC)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
"6F0761FE21B02EFB_DE39912D3F078349_6031_UN" | "CCC(CC(=O)OCC1CCCC(F)C1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"DCAF1094F29F1EDC_B8113B60D546CE95_6031_UN" | "CCC(CC(=O)OCCC1=CC=CC=C1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"DF524E70E3CCD5E0_7E5699C5F6D8CFD8_6031_UN" | "CCC(CC(=O)OCCCC(C)(C)C#N)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
"2338042DB576D70B_0E957966BB182318_6031_UN" | "CCC(CC(=O)OCCCCCC(C)N)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
"E2D98FC497D8E201_016C4FE160B40CF2_6031_UN" | "CCC(CC(=O)OCC1COCCN1C)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"6BDC96D8451DFB7A_ED84E081C09281C2_6031_UN" | "CCC(CC(=O)OCC(C)(N)CC(F)F)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
"8883E49D518EA556_DCFC5B6057C95BDD_6031_DP" | "CCC(CC(=O)OCCOCCC(O)=O)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
"A6982D38C50DD91D_8FB4459C6E349173_6031_UN" | "CCC(CC(=O)OCC(N)C1=CSC=N1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"5C4F3BED9D9EF6F3_9BB1B79DD071C888_6031_UN" | "CCC(CC(=O)OCC1CCCCN1C)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"8BDCD42D87A79ED2_2C03280866492A9A_6031_UN" | "CCC(CC(=O)OC[C@H](C(SC)(C)C)N)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
"FE6AC17BE9177FA4_1AD313E143E96379_6031_UN" | "CCC(CC(=O)OCC(N(CC)CC)C)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
"60F6F69B9263DF8F_01EA2C17055C6F7A_6031_UN" | "CCC(CC(=O)OC[C@H]1CC[C@H](N)CC1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"BD6502C96C1005E4_6A223C8932BEEB0A_6031_UN" | "CCC(CC(=O)OCC(CC)(CC)CC)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
"4A876C0FE6BF5212_4C56912974412C11_6031_UN" | "CCC(CC(=O)OCC1=CN=C(C)C=C1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"7CCDB7CD25E21A5B_BBD037024603E086_6031_UN" | "CCC(CC(=O)OCCCSC(F)(F)F)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
"01A90438781E013A_5D551BE965C72591_6031_UN" | "CCC(CC(=O)OC1=C(C)OC=CC1=S)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"78440357906E9848_A6F2DE780DD349C3_6031_UN" | "CCC(CC(=O)OCC1(CN)CCOC1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"069C8EDB9A4FA45A_92222ECD017DE59A_6031_UN" | "CCC(CC(=O)OCC1=C(N=C(C)O1)C)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"1C5EDCC20C719192_B36FA39ADEC0F322_6031_UN" | "CCC(CC(=O)OCC1=C(N=CC=C1)Cl)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"7043A1FFB2E62AB4_F0DB7FD173D4515B_6031_UN" | "CCC(CC(=O)OCC1CNCC(C)C1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"EF9F18AC45D85EAB_A8D567ABBA458FE1_6031_UN" | "CCC(CC(=O)OCC1=NC=C(C=C1)F)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"67D0CAC78A1ECFA1_845C1428B29F2919_6031_UN" | "CCC(CC(=O)OCC(C(CCC)C)N)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
"F70F4063A7E995BA_1DABB183A4AF60EB_6031_UN" | "CCC(CC(=O)OCC1=C(C)[N](N=C1)C)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"B9B6EE9CF124C2FC_09276167FC307506_6031_UN" | "CCC(CC(=O)OCC1(CC(C)C)CC1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
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