product_name stringlengths 43 43 | product_smiles stringlengths 23 83 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
"A61D674AE8E6CBE3_8A8EE1F6F110B48F_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC1C(C)(NCCO1)C" | 21 | "B8E727524D67CD59" |
"FE58548656CF3B87_33E7DDB068812973_6031_DP" | "COC(=O)NC(C(C)C)C(=O)OCC1C(CCN1)C2CC2" | 21 | "B8E727524D67CD59" |
"FCE7BDB2750FCAA3_3B8044DD964CA866_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OC[C@]12[C@H](N)C[C@H](CC1)C2" | 21 | "B8E727524D67CD59" |
"C5E65AF5590C8C80_EFB4E80A6240299F_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC1CC(OC)(C1)OC" | 21 | "B8E727524D67CD59" |
"B8454F229AFE7A5A_015D1AE51F46CB19_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC12OC(C)C(C1)(N)C2" | 21 | "B8E727524D67CD59" |
"D63683B04F0B0849_71984521AD1573BB_6031_DP" | "COC(=O)NC(C(C)C)C(=O)OCCC1=CC=C(O)C=C1" | 21 | "B8E727524D67CD59" |
"722965245377623F_39C55FA745266F2C_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCCC1(N)CCNCC1" | 21 | "B8E727524D67CD59" |
"782D90852398E277_0C73D0ACE0E25981_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC1=NC(=CC=C1)CBr" | 21 | "B8E727524D67CD59" |
"F15FE56F76123F16_A3BF673A3C25F8A9_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC1=C(COC)OC=N1" | 21 | "B8E727524D67CD59" |
"1203353A0E04988B_963AF6919FF38E8A_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCCC1CC(C)(C)OC1" | 21 | "B8E727524D67CD59" |
"8EDF869787B06E40_5574525FED7F108B_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC1=C(ON=C1OC)C" | 21 | "B8E727524D67CD59" |
"F2E17A2D5B5A4537_2D8CF67569E9E676_6031_DP" | "COC(=O)NC(C(C)C)C(=O)OCCN1CCC[C@@H](N)C1" | 21 | "B8E727524D67CD59" |
"A0DED781E36E6928_C172A9BF2976B994_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC1OCC(C)(C)OC1" | 21 | "B8E727524D67CD59" |
"051733E23F2842F7_61610A0991F91560_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC1=C(C=C(C=C1)Br)I" | 21 | "B8E727524D67CD59" |
"CA6A81AA457BF540_CBD1DDC6DCF56218_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC1(CC)COCCN1" | 21 | "B8E727524D67CD59" |
"14F4615BC8698EC9_15245F7AAD526C94_6031_DP" | "COC(=O)NC(C(C)C)C(=O)OC[C@H]1CNCC(O1)(C)C" | 21 | "B8E727524D67CD59" |
"77FBDA83CC8C7DE3_27F6EE4BBC35A536_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC1(C)CCCC1(F)F" | 21 | "B8E727524D67CD59" |
"3882F481402A4536_6D49D6F94882D296_6031_DP" | "COC(=O)NC(C(C)C)C(=O)OC[C@@H]1C[C@H]1C2CCNC2" | 21 | "B8E727524D67CD59" |
"438A5F7259765DB2_DC739F998649731E_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC1COCCC1(F)F" | 21 | "B8E727524D67CD59" |
"93E412553F1916F8_44758F6C6375B077_6031_DP" | "COC(=O)NC(C(C)C)C(=O)OCC(=C1CCCNC1)F" | 21 | "B8E727524D67CD59" |
"D55DE5F7F9026C36_3A750CF886B6EFBA_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC1C2CCC(F)(F)C12" | 21 | "B8E727524D67CD59" |
"732E83477AA5951F_A3B62EBFDF7A7817_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC12CCC(C)(C1)CO2" | 21 | "B8E727524D67CD59" |
"9774CC55A3ACA054_6D436F0442BFC14D_6031_DP" | "COC(=O)NC(C(C)C)C(=O)OCC1=NC=CC(=C1)CN" | 21 | "B8E727524D67CD59" |
"69E2A44C205C110C_DD6B052F018F827C_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC1=NC(=C(C=N1)N)C" | 21 | "B8E727524D67CD59" |
"525405A93F4A16BC_4BCF51A40CF64460_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC1(N)CCCC2CC12" | 21 | "B8E727524D67CD59" |
"AAE159C84D2B97E5_C32A9FA659B58FDE_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC1CC2(NCC1)CC2" | 21 | "B8E727524D67CD59" |
"A9151893B8739EDA_B07D65FB6351AF40_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC1CC2(C1)OCCO2" | 21 | "B8E727524D67CD59" |
"415329EC9AA9D26A_0292D02ED4A52C53_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC12CCC(CC1)NC2" | 21 | "B8E727524D67CD59" |
"D52E152953EA5E28_6AE333A495D5407D_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC12CC(C)(C1)OCC2" | 21 | "B8E727524D67CD59" |
"AA33A1D8190BB66E_4398E06E1F3C28D9_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC(C)(C)SCCC#C" | 21 | "B8E727524D67CD59" |
"54BD7F77B2E9EF64_930167953F7F9265_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC1(CN=[N]#N)COC1" | 21 | "B8E727524D67CD59" |
"8CF1C9C8092D0F6A_A91A43165D7CFF65_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC1CCNC(C)(C1)C" | 21 | "B8E727524D67CD59" |
"3C2451635450D60B_6A8BA7946ED4E501_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC1=C(Br)SC(=N1)CC" | 21 | "B8E727524D67CD59" |
"480F1F6018EB3EB9_3219ADDC212D441C_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC1=C(SC)N=CC=C1" | 21 | "B8E727524D67CD59" |
"C9DEF1F9485124FE_BAD17CF99E12095D_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCCC1=NC=CC(=N1)C" | 21 | "B8E727524D67CD59" |
"1747CBFF854E059E_38B263FDE185C35E_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCCC(C)(C)C(C)(F)F" | 21 | "B8E727524D67CD59" |
"5C55C6A878447E94_56789CA77B0A6667_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC1=CC=C[N]1C(F)F" | 21 | "B8E727524D67CD59" |
"1C1F186246A67F0D_FDE39C3C54AF1877_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC12CC(F)(C1)CNC2" | 21 | "B8E727524D67CD59" |
"CD3AF5443BDFADFA_6F8968E35FD444A6_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC1=NC(=C(C=C1)Cl)Cl" | 21 | "B8E727524D67CD59" |
"D99391F33F520285_F2CA89353275F7CF_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCCC1CNCC(C)O1" | 21 | "B8E727524D67CD59" |
"9877EA65FB1E3549_F158F1DE9A756A62_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC1=CC(=C(C=C1)Cl)Cl" | 21 | "B8E727524D67CD59" |
"4473FC872CB9C109_1DEC7FC4B6FE4166_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCCOC1CCSCC1" | 21 | "B8E727524D67CD59" |
"62AC2158F8A0D80B_AE1BB23C2E67EFC3_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC1CCCCCCC1" | 21 | "B8E727524D67CD59" |
"C27BF38BD0E2C5BB_052B1A4CBF4FEE9C_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC2(CN)CC1CC1C2" | 21 | "B8E727524D67CD59" |
"8AA26E42AF364E39_9D93C3005525BE20_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC1=C(C(=NC=C1)Br)Cl" | 21 | "B8E727524D67CD59" |
"47B2BBC2927A4163_AF17CBE9C79916D9_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OC[C@H]2[C@H]1CNC[C@H]1OC2" | 21 | "B8E727524D67CD59" |
"4C7C683187197767_47B44B4C957D603C_6031_DP" | "COC(=O)NC(C(C)C)C(=O)OCC(C(OC(C)C)=O)N" | 21 | "B8E727524D67CD59" |
"E83965FCFBD0C6B6_757EFD43F86B5066_6031_DP" | "COC(=O)NC(C(C)C)C(=O)OC[C@H]1CCC[C@@H](CN)C1" | 21 | "B8E727524D67CD59" |
"15D86A90D8234EFB_3DEB2534E4B14BB4_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCCCCC[S](C)(=O)=O" | 21 | "B8E727524D67CD59" |
"8F57D43ACCB2E3C7_E4FCC4E599F46262_6031_DP" | "COC(=O)NC(C(C)C)C(=O)OC[C@H]2C[C@H]1CC[C@H](N1)C2" | 21 | "B8E727524D67CD59" |
"D045952D02C7F404_71A8DF7C2F1E1DFC_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC1CNCC(C)(C)C1" | 21 | "B8E727524D67CD59" |
"5383ED68D22F95ED_CC5370B0FD81DA50_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OC[C@H]1OC(C)(CNC1)C" | 21 | "B8E727524D67CD59" |
"5383ED68D22F95ED_AE3D5E47BE3A1C18_6031_DP" | "COC(=O)NC(C(C)C)C(=O)OC[C@@H]1CNCC(O1)(C)C" | 21 | "B8E727524D67CD59" |
"E708251AA0C9636D_021DAC39C07C523D_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC1=C(C(=NO1)OC)Br" | 21 | "B8E727524D67CD59" |
"575AB50B00E1AA18_3E95839E8B890F7F_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC1=C(C=CC(=C1)I)F" | 21 | "B8E727524D67CD59" |
"315E74916329D02A_9C846BF63EF275DD_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCCCN(C(OC)=O)C" | 21 | "B8E727524D67CD59" |
"30C9B9CA03510A87_D307683FB61376E3_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCCOC(N(CC)C)=O" | 21 | "B8E727524D67CD59" |
"101E2DEBB8A8D2D9_B7C10E221F914664_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCCOC(C(C)C)CN" | 21 | "B8E727524D67CD59" |
"88EDCB6121C85BEB_F4B954C3F783F643_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCCC[S](=O)(=O)CCBr" | 21 | "B8E727524D67CD59" |
"E74C4E98DB0A8DDE_5B03C920F4BDC025_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCCC1N(C)CCOC1" | 21 | "B8E727524D67CD59" |
"14F4615BC8698EC9_5384DE15D9151842_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OC[C@@H]1OC(C)(CNC1)C" | 21 | "B8E727524D67CD59" |
"7CB8488E2C9B2039_873CB8CC70116B5B_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC[C@@H]1C[C@H]2CC[C@@H]1C2" | 21 | "B8E727524D67CD59" |
"6B681BCD4DA4169C_6F859253236ED579_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC1=C(C=NC=C1F)F" | 21 | "B8E727524D67CD59" |
"8899502077B47880_B994186E81C4EB0B_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCCN1CCC(N)CC1" | 21 | "B8E727524D67CD59" |
"4C23AA4F8D481118_7EA169FD4CB4D8CB_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC1CC[S](=O)(=O)CC1" | 21 | "B8E727524D67CD59" |
"0B3A2558563F124C_4413FDE245E93838_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC1=C(N=C(CC)O1)C" | 21 | "B8E727524D67CD59" |
"2B61D51BE7045A48_331D17CAB23A684B_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC1=CSC2=NC=C[N]12" | 21 | "B8E727524D67CD59" |
"690A91F1A670E00A_87E89ACBF13C47AC_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCCN[S](N(C)C)(=O)=O" | 21 | "B8E727524D67CD59" |
"1D57A5714F540BE3_39EE90DF464B8CA1_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC[N]1N=CC(=C1C)N" | 21 | "B8E727524D67CD59" |
"B6AADA58C8BF4524_426E715A5481432C_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC(C1=NN=C[N]1C)N" | 21 | "B8E727524D67CD59" |
"56A2899ED1A7631E_EEECCA716DF482A6_6031_DP" | "COC(=O)NC(C(C)C)C(=O)OCC1CC12CCNCC2" | 21 | "B8E727524D67CD59" |
"EE0AD9284C8FE34B_E5EC3B97915653DC_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC1=C(C)C(=CC=C1)Br" | 21 | "B8E727524D67CD59" |
"E49734EE4C82CF1C_91E3C0D794CDBF67_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC1=C(C)C=CC=C1Cl" | 21 | "B8E727524D67CD59" |
"9520AF834E224814_20B081232689F761_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC1=C(N)C(=CC=C1)Cl" | 21 | "B8E727524D67CD59" |
"4FE6E28951766879_386F525407CA0666_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCCC1=CC=N[N]1CC" | 21 | "B8E727524D67CD59" |
"6EFBDA20DC9E17BB_71BE2AEF1653CBC9_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCCCC1CCOCC1" | 21 | "B8E727524D67CD59" |
"8627DB12F490806D_33C4E3A6B3A8DB7E_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC1(C)CCCCCC1" | 21 | "B8E727524D67CD59" |
"C648E64DDFE74874_343475BC133A07F3_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCCOCCOCCCl" | 21 | "B8E727524D67CD59" |
"D5527D65930C8B32_09AC66685032CF5A_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCCSC1=N[NH]C(=N1)N" | 21 | "B8E727524D67CD59" |
"45AFC352CFB29662_9E3BE86149DBEBE1_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCCC1(CN)CCCC1" | 21 | "B8E727524D67CD59" |
"0596CAB5C5291096_A63C48E9C271A15D_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC1=NC(=C(S1)C)OC" | 21 | "B8E727524D67CD59" |
"8FD06DF0CDFA33E5_408CE921C5EA1919_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC1(C(OC)=O)CNC1" | 21 | "B8E727524D67CD59" |
"7ED1984E71CE820C_480106447310291C_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC2CCC1(CC1)CC2" | 21 | "B8E727524D67CD59" |
"761843A3E55467EF_1DEE4DB9B8141107_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC1(C)CN(C1)C2CC2" | 21 | "B8E727524D67CD59" |
"4DFDE0E30540329F_8098B9425351B3F2_6031_DP" | "COC(=O)NC(C(C)C)C(=O)OCC(C(OC)=O)CNC" | 21 | "B8E727524D67CD59" |
"7BE66BC28C29FC8B_64F58B1C699493A1_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCCN1C(=O)CNC1=O" | 21 | "B8E727524D67CD59" |
"3066D484695E40E7_36E88E67658FD28A_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC(C)(C)[N]1C=CN=C1" | 21 | "B8E727524D67CD59" |
"9774CC55A3ACA054_6E034FA1F555A455_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC1=NC=CC(=C1)CN" | 21 | "B8E727524D67CD59" |
"7D73B732A1535F1A_8D99615A86903E7B_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC1=C(C)C=C(C=C1)Cl" | 21 | "B8E727524D67CD59" |
"70823855EF5045FF_E45CD1042D44705C_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCCNC1=NC=CN=C1" | 21 | "B8E727524D67CD59" |
"17A766906147CE5F_2F5A008FF114AE1E_6031_DP" | "COC(=O)NC(C(C)C)C(=O)OCC1(COC)CCNC1" | 21 | "B8E727524D67CD59" |
"E43904EE04710A4A_43C8FB1FCA78797E_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC1(C(OC)=O)COC1" | 21 | "B8E727524D67CD59" |
"9F98B79502281962_6BEE69C02074781B_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC1(CN)CCCCC1" | 21 | "B8E727524D67CD59" |
"8F55DCA61814B516_166EFD95861C905C_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC1=NC(=CS1)C2CC2" | 21 | "B8E727524D67CD59" |
"D045952D02C7F404_E816E9344203EF21_6031_DP" | "COC(=O)NC(C(C)C)C(=O)OCC1CNCC(C1)(C)C" | 21 | "B8E727524D67CD59" |
"ED5909BABFFD798B_969B3FA278AF8400_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC1=C(N)C=CC=C1Br" | 21 | "B8E727524D67CD59" |
"0B74D059618FCD87_55AAEC358B9D64C1_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC1CC2C(C1)C2(F)F" | 21 | "B8E727524D67CD59" |
"BEE3544429983876_01F37FC183E3D341_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC1CCC(NC)CC1" | 21 | "B8E727524D67CD59" |
"383B62D28E708211_1C02CFC2B9B24758_6031_DP" | "COC(=O)NC(C(C)C)C(=O)OCCC1=C(N)C=CN=C1" | 21 | "B8E727524D67CD59" |
"0D6A8D12A9E907F4_455D1748C5F07083_6031_UN" | "COC(=O)NC(C(C)C)C(=O)OCC1(CCOCC1)C=C" | 21 | "B8E727524D67CD59" |
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