product_name stringlengths 43 43 | product_smiles stringlengths 23 83 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
"33524D0641A30E31_82D9F9D5E5D0C1FA_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1=C(N)C=C(N=C1)Cl" | 21 | "2ABD1A31041160FA" |
"1DC1B9FFE8566968_2AB78FBCD8DBD5DC_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC(C)N1CCNC1=O" | 21 | "2ABD1A31041160FA" |
"3FEEAA22E487269B_458BDB32108AD518_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC#CC1=NC=CN=C1" | 21 | "2ABD1A31041160FA" |
"7BBB38ADBDE688AD_976F61D4363869CE_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1=C(C=CC(=C1)N)F" | 21 | "2ABD1A31041160FA" |
"4A3E95E8AAA68983_D8BA915B6D496988_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC#CC1=NC=CC=N1" | 21 | "2ABD1A31041160FA" |
"4E7A3020854F807C_8BA633E8FCC781D6_6031_UN" | "COC(=O)N(C)CCCC(=O)OCCOCCNCCN" | 21 | "2ABD1A31041160FA" |
"1B24AB38CD7343E8_D3DEDC7BBF818266_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1=NN=C2CCC[N]12" | 21 | "2ABD1A31041160FA" |
"65E3EAEA61396D8A_6BF557FAA8EE698C_6031_UN" | "COC(=O)N(C)CCCC(=O)OCCCC1=C(N)[NH]N=C1" | 21 | "2ABD1A31041160FA" |
"7416E861E9756CC2_E70C6B4BDDC96782_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1CC(C1)C(F)(F)F" | 21 | "2ABD1A31041160FA" |
"3FACF365F6F4AA30_59132B69DFB0B4F2_6031_UN" | "COC(=O)N(C)CCCC(=O)OCCC1=C(N)C=CC=C1" | 21 | "2ABD1A31041160FA" |
"17DD07181E6BD38F_0F3CA541427ACF04_6031_UN" | "COC(=O)N(C)CCCC(=O)OCCC1(N)C[S](C1)(=O)=O" | 21 | "2ABD1A31041160FA" |
"A97F8C7E05BEECF4_FD8865BFAF33AEC2_6031_UN" | "COC(=O)N(C)CCCC(=O)OCCN1CCC(F)(F)C1" | 21 | "2ABD1A31041160FA" |
"7CFFCA2865AE0BAA_3F6D94AAC1C17B12_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1CCC(OC)CC1" | 21 | "2ABD1A31041160FA" |
"D2927D493B949ED6_E59B1FAF447A4BA5_6031_UN" | "COC(=O)N(C)CCCC(=O)OCCC1(N)CCCSC1" | 21 | "2ABD1A31041160FA" |
"DD44DCF92ECC90C1_6FD2655752075AA8_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1CC12CCCCC2" | 21 | "2ABD1A31041160FA" |
"F4BA1AD556BA5F1C_1F198295B8B72A0D_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC(CC(C)(C)C)CN" | 21 | "2ABD1A31041160FA" |
"DF14C898D689F854_8CA4C1527D07CE4D_6031_UN" | "COC(=O)N(C)CCCC(=O)OC[C@H]1CCC[C@H]1N(C)C" | 21 | "2ABD1A31041160FA" |
"272035AE5695F219_65759C841B3503B5_6031_UN" | "COC(=O)N(C)CCCC(=O)OCCN1C[C@H](N)CCC1" | 21 | "2ABD1A31041160FA" |
"45FB23FAB38F177C_1CE699801B6314A2_6031_UN" | "COC(=O)N(C)CCCC(=O)OC[C@@H]1CCCN1C(C)=O" | 21 | "2ABD1A31041160FA" |
"13183558463C7163_2B7A912C274A99F5_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC24C1C5C3C1C2C3C45" | 21 | "2ABD1A31041160FA" |
"2A6236D7327191FE_5F478EB9B465618A_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1(C)NCC(C1)(F)F" | 21 | "2ABD1A31041160FA" |
"212AD7C5AB6C371F_F76CA126DF7B3BAC_6031_DP" | "COC(=O)N(C)CCCC(=O)OCC(C1CCNCC1)F" | 21 | "2ABD1A31041160FA" |
"5FCC5D94F21FA243_A27A47ABF4B24D7F_6031_UN" | "COC(=O)N(C)CCCC(=O)OCCCC[N]1C=CN=C1" | 21 | "2ABD1A31041160FA" |
"E024BAEE7300D96E_81DE91010707BE37_6031_UN" | "COC(=O)N(C)CCCC(=O)OCCN1CC(C)C(C1)C" | 21 | "2ABD1A31041160FA" |
"C14949A8B508CBA3_19BCC3F0926A16AD_6031_UN" | "COC(=O)N(C)CCCC(=O)OCCC1=C(C)N=CC=C1" | 21 | "2ABD1A31041160FA" |
"6EC04F61273AB944_650AADE066FC58A9_6031_UN" | "COC(=O)N(C)CCCC(=O)OC[C@H]1[C@H](N(C)C)CCC1" | 21 | "2ABD1A31041160FA" |
"AC863AD3EE15F132_18820D54117C74AA_6031_UN" | "COC(=O)N(C)CCCC(=O)OC[CH]2C[C]1(C[CH](N)C1)C2" | 21 | "2ABD1A31041160FA" |
"DB92F97E44591C90_A6D3DCB5DACF09DE_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1CC(=NO1)C2CC2" | 21 | "2ABD1A31041160FA" |
"A0AC8666D94BA93F_A41FF3F413B63DED_6031_UN" | "COC(=O)N(C)CCCC(=O)OC[C@H]2[C@H]1CCC[C@H]1[C@@H]2N" | 21 | "2ABD1A31041160FA" |
"86BD657D9C8319A3_70FBEDFDE72C082A_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1=C[N](C(C)C)C=N1" | 21 | "2ABD1A31041160FA" |
"ACB58DC2BF8AEFD9_B7A01A97DD18F508_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1(CC(C)(C)C1)CN" | 21 | "2ABD1A31041160FA" |
"3DAD08A4E953FD4D_3453C860FBF6473E_6031_UN" | "COC(=O)N(C)CCCC(=O)OC[C@H]2[C@@H]1C[C@@H]([C@H](N)C1)C2" | 21 | "2ABD1A31041160FA" |
"C894251B0F70DF7D_202E6C8739A553EB_6031_DP" | "COC(=O)N(C)CCCC(=O)OC[C@]12CCC[C@H]1CNC2" | 21 | "2ABD1A31041160FA" |
"340FD6D4324C7D99_6D7699671986A26C_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1(CCOC)CCC1" | 21 | "2ABD1A31041160FA" |
"5C4BD896754DB739_EE3117F9236CA0C8_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1=CC(=C(N=C1)C)C" | 21 | "2ABD1A31041160FA" |
"BD6856DE6B89F71D_6AC51EFC5792D569_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1=N[N](C)C(=C1Br)Cl" | 21 | "2ABD1A31041160FA" |
"2D523DAD33EE880E_4C74AD4B42585785_6031_UN" | "COC(=O)N(C)CCCC(=O)OC[C]1(N)C[C]2(C1)C[CH2]C2" | 21 | "2ABD1A31041160FA" |
"BC36648CD40074AF_18D4DC95B866192C_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1C(C)(NCCO1)C" | 21 | "2ABD1A31041160FA" |
"CF12179911B265DD_A1BDE0D321F784D0_6031_DP" | "COC(=O)N(C)CCCC(=O)OCC1C(CCN1)C2CC2" | 21 | "2ABD1A31041160FA" |
"7ED912061712A955_A9DA79BEDF3A05C5_6031_UN" | "COC(=O)N(C)CCCC(=O)OC[C@]12[C@H](N)C[C@H](CC1)C2" | 21 | "2ABD1A31041160FA" |
"9B00806617639325_7DEED5692B36843C_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1CC(OC)(C1)OC" | 21 | "2ABD1A31041160FA" |
"892FE25B567021B6_93072786563066BA_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC12OC(C)C(C1)(N)C2" | 21 | "2ABD1A31041160FA" |
"A8830F76D5CD1061_E3C27842E463DE18_6031_DP" | "COC(=O)N(C)CCCC(=O)OCCC1=CC=C(O)C=C1" | 21 | "2ABD1A31041160FA" |
"C94795F0FA26557C_AB9F62C40C50C28F_6031_UN" | "COC(=O)N(C)CCCC(=O)OCCC1(N)CCNCC1" | 21 | "2ABD1A31041160FA" |
"FAF703D0BAE16A82_9E29EDCFA994F422_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1=NC(=CC=C1)CBr" | 21 | "2ABD1A31041160FA" |
"7369D61E636E45C1_31E55A597553550A_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1=C(COC)OC=N1" | 21 | "2ABD1A31041160FA" |
"256ACB711902D7EB_0460CBF2D6852329_6031_UN" | "COC(=O)N(C)CCCC(=O)OCCC1CC(C)(C)OC1" | 21 | "2ABD1A31041160FA" |
"3F28D709B8B07362_C72E6F3CA409BD28_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1=C(ON=C1OC)C" | 21 | "2ABD1A31041160FA" |
"272035AE5695F219_BFD6CB16209F4BD5_6031_DP" | "COC(=O)N(C)CCCC(=O)OCCN1CCC[C@@H](N)C1" | 21 | "2ABD1A31041160FA" |
"8787C1E06575FEFB_532894DC60001437_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1OCC(C)(C)OC1" | 21 | "2ABD1A31041160FA" |
"C15B78F80C538B0C_F33B376AD88FB8C3_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1=C(C=C(C=C1)Br)I" | 21 | "2ABD1A31041160FA" |
"AE03B8800D3367FC_598BE0A59583CFBB_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1(CC)COCCN1" | 21 | "2ABD1A31041160FA" |
"4FE86BA81F94FD1F_877E6219E424C137_6031_DP" | "COC(=O)N(C)CCCC(=O)OC[C@H]1CNCC(O1)(C)C" | 21 | "2ABD1A31041160FA" |
"315CCA790D1BF882_B5ACD328F5430895_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1(C)CCCC1(F)F" | 21 | "2ABD1A31041160FA" |
"026E39F1C1594876_FF13EB9A01F47F35_6031_DP" | "COC(=O)N(C)CCCC(=O)OC[C@@H]1C[C@H]1C2CCNC2" | 21 | "2ABD1A31041160FA" |
"752D157691800969_4E29A2FACF3FDEBD_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1COCCC1(F)F" | 21 | "2ABD1A31041160FA" |
"7C4C2612EFD8F3C8_D62FB20F2A031DD4_6031_DP" | "COC(=O)N(C)CCCC(=O)OCC(=C1CCCNC1)F" | 21 | "2ABD1A31041160FA" |
"15508B080B8CA7FF_A82F319BCFC04219_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1C2CCC(F)(F)C12" | 21 | "2ABD1A31041160FA" |
"022470E756718074_31EC13DC960CD5B4_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC12CCC(C)(C1)CO2" | 21 | "2ABD1A31041160FA" |
"5E020602292A70EA_FF1952670BC96CEE_6031_DP" | "COC(=O)N(C)CCCC(=O)OCC1=NC=CC(=C1)CN" | 21 | "2ABD1A31041160FA" |
"03F0681B59A072FC_4F31384C48F92FDF_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1=NC(=C(C=N1)N)C" | 21 | "2ABD1A31041160FA" |
"85EE931D445CB9D5_D9956CC74580E9C3_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1(N)CCCC2CC12" | 21 | "2ABD1A31041160FA" |
"61C671AF7BDD01D4_5170A2C510C3227D_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1CC2(NCC1)CC2" | 21 | "2ABD1A31041160FA" |
"9804106C98E34651_222758982A2702E3_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1CC2(C1)OCCO2" | 21 | "2ABD1A31041160FA" |
"04D8D6D96A4DD592_90C8ED4D9DD381F0_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC12CCC(CC1)NC2" | 21 | "2ABD1A31041160FA" |
"082958CB6682C9DC_F8B90EC7DCA3EDDE_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC12CC(C)(C1)OCC2" | 21 | "2ABD1A31041160FA" |
"E1AAA5EE9A5FA79E_D1C2DD0D564A857A_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC(C)(C)SCCC#C" | 21 | "2ABD1A31041160FA" |
"E8A180DC42EF5277_015B5AF676093FC6_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1(CN=[N]#N)COC1" | 21 | "2ABD1A31041160FA" |
"0A834E89F037BF1F_3B407E75140A52C6_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1CCNC(C)(C1)C" | 21 | "2ABD1A31041160FA" |
"A3D686E964F23828_F8D19AF727A248A2_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1=C(Br)SC(=N1)CC" | 21 | "2ABD1A31041160FA" |
"CCA2B89BD40588B0_A04390BF685BE9BF_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1=C(SC)N=CC=C1" | 21 | "2ABD1A31041160FA" |
"953F563F366F985A_288B419AD764A4FE_6031_UN" | "COC(=O)N(C)CCCC(=O)OCCC1=NC=CC(=N1)C" | 21 | "2ABD1A31041160FA" |
"E43D789A98317E89_AAE85E9EA8F36EFD_6031_UN" | "COC(=O)N(C)CCCC(=O)OCCC(C)(C)C(C)(F)F" | 21 | "2ABD1A31041160FA" |
"DCC8E47744591362_C422A1C4327CCBC4_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1=CC=C[N]1C(F)F" | 21 | "2ABD1A31041160FA" |
"F5A366D03AD76937_6FB9A15F1DD9B5D4_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC12CC(F)(C1)CNC2" | 21 | "2ABD1A31041160FA" |
"64CE54B9470AE4CE_FDD3558016A2E905_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1=NC(=C(C=C1)Cl)Cl" | 21 | "2ABD1A31041160FA" |
"4D9DE01A88176CE8_6090B4567B035A6C_6031_UN" | "COC(=O)N(C)CCCC(=O)OCCC1CNCC(C)O1" | 21 | "2ABD1A31041160FA" |
"05643B8339815044_6302CCBDD303C7C1_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1=CC(=C(C=C1)Cl)Cl" | 21 | "2ABD1A31041160FA" |
"19FE9954E305C5FF_8FB642A7FF88ECC5_6031_UN" | "COC(=O)N(C)CCCC(=O)OCCOC1CCSCC1" | 21 | "2ABD1A31041160FA" |
"653229F7EB7C06CA_3C418F5F67114260_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1CCCCCCC1" | 21 | "2ABD1A31041160FA" |
"438373C26F8B73D1_9771272FF639433F_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC2(CN)CC1CC1C2" | 21 | "2ABD1A31041160FA" |
"5625E0FDED5FDE86_0FC9FE631C531383_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1=C(C(=NC=C1)Br)Cl" | 21 | "2ABD1A31041160FA" |
"1C418D9605731F4C_3D4DF68A8EEFBB7A_6031_UN" | "COC(=O)N(C)CCCC(=O)OC[C@H]2[C@H]1CNC[C@H]1OC2" | 21 | "2ABD1A31041160FA" |
"BD9D96C76CABA4B8_D5EE762FDC0BCD9F_6031_DP" | "COC(=O)N(C)CCCC(=O)OCC(C(OC(C)C)=O)N" | 21 | "2ABD1A31041160FA" |
"FF1A10C4BF0FE515_E724C020B11DFDC5_6031_DP" | "COC(=O)N(C)CCCC(=O)OC[C@H]1CCC[C@@H](CN)C1" | 21 | "2ABD1A31041160FA" |
"77E89F01338B3C7D_AFB11857ADC7E617_6031_UN" | "COC(=O)N(C)CCCC(=O)OCCCCC[S](C)(=O)=O" | 21 | "2ABD1A31041160FA" |
"28E3ED1425AB1FDE_76A6F986D082CFC1_6031_DP" | "COC(=O)N(C)CCCC(=O)OC[C@H]2C[C@H]1CC[C@H](N1)C2" | 21 | "2ABD1A31041160FA" |
"F83E746E277C7B11_E3F2E21F6668B05F_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1CNCC(C)(C)C1" | 21 | "2ABD1A31041160FA" |
"E739650E31B6A87C_5E094DD3B4F777F3_6031_UN" | "COC(=O)N(C)CCCC(=O)OC[C@H]1OC(C)(CNC1)C" | 21 | "2ABD1A31041160FA" |
"E739650E31B6A87C_3C676324F74CB1BB_6031_DP" | "COC(=O)N(C)CCCC(=O)OC[C@@H]1CNCC(O1)(C)C" | 21 | "2ABD1A31041160FA" |
"DF73FC698A815D93_9047915A890AFF9E_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1=C(C(=NO1)OC)Br" | 21 | "2ABD1A31041160FA" |
"3856154BDD5B0D95_ACCFBEFDC2FFA2DC_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1=C(C=CC(=C1)I)F" | 21 | "2ABD1A31041160FA" |
"FAFA40A7913FE77B_0EDE56957784D87E_6031_UN" | "COC(=O)N(C)CCCC(=O)OCCCN(C(OC)=O)C" | 21 | "2ABD1A31041160FA" |
"A89E2BB08BD70B0B_415D555CFF65DB40_6031_UN" | "COC(=O)N(C)CCCC(=O)OCCOC(N(CC)C)=O" | 21 | "2ABD1A31041160FA" |
"C00E518E040DD3BE_259B334156E7EBC7_6031_UN" | "COC(=O)N(C)CCCC(=O)OCCOC(C(C)C)CN" | 21 | "2ABD1A31041160FA" |
"9174F52623ED9A0E_66E369A0BEF55BE0_6031_UN" | "COC(=O)N(C)CCCC(=O)OCCC[S](=O)(=O)CCBr" | 21 | "2ABD1A31041160FA" |
"DE8258D1C72E8A3A_C959F443BDCB6D86_6031_UN" | "COC(=O)N(C)CCCC(=O)OCCC1N(C)CCOC1" | 21 | "2ABD1A31041160FA" |
"4FE86BA81F94FD1F_C1DEE3769063B5E1_6031_UN" | "COC(=O)N(C)CCCC(=O)OC[C@@H]1OC(C)(CNC1)C" | 21 | "2ABD1A31041160FA" |
"4B10BB46F70979D0_156685AF3967C6F8_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC[C@@H]1C[C@H]2CC[C@@H]1C2" | 21 | "2ABD1A31041160FA" |
"D4D802A351F84003_FDDFAF306A1878DA_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1=C(C=NC=C1F)F" | 21 | "2ABD1A31041160FA" |
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