product_name stringlengths 43 43 | product_smiles stringlengths 23 83 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
"4417E77217251037_EA01405507131109_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=NC=C[N]1CC(F)(F)F" | 21 | "3AB2C7FECB759A98" |
"4B714CDD7BF9EEB1_955D91F092FC1303_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=CC=CC(=C1)C(OC)=O" | 21 | "3AB2C7FECB759A98" |
"9373C11C594DCEEE_184A28BCE9F5FCE2_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=CC(=C(N(C)C)C=C1)F" | 21 | "3AB2C7FECB759A98" |
"627452898BE26F0E_D3F4196354DAB852_6031_UN" | "CCSC(C(C)C)C(=O)OCC(CC)NC1=CC=CC=C1" | 21 | "3AB2C7FECB759A98" |
"8084C43AB7E1BF22_42B5D51CDF17762E_6031_UN" | "CCSC(C(C)C)C(=O)OCCOC1=C(C)C=CC=C1C" | 21 | "3AB2C7FECB759A98" |
"C3B68704ED6C1842_8776F8FA4CDA1DC1_6031_UN" | "CCSC(C(C)C)C(=O)OCCCN(C)C1=CC=CC=C1" | 21 | "3AB2C7FECB759A98" |
"8EA3A10F3B70CDB0_E4842DB91CF12637_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=C(N(C)C)C=CC=C1Cl" | 21 | "3AB2C7FECB759A98" |
"A120A949F818D2F1_D33AB691532A050F_6031_UN" | "CCSC(C(C)C)C(=O)OCC(CC)(N)C1=CC=CC=C1" | 21 | "3AB2C7FECB759A98" |
"168D8C9218981F15_28FF423D0ADB780A_6031_UN" | "CCSC(C(C)C)C(=O)OCCCSC1=CC=C(N)C=C1" | 21 | "3AB2C7FECB759A98" |
"47F204CCCFC78949_FA93727C61219A60_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=NC(=NO1)C2=CC=CO2" | 21 | "3AB2C7FECB759A98" |
"970B88BEB9F92471_D982E7DB7EF8A04F_6031_UN" | "CCSC(C(C)C)C(=O)OCC1CCCN1CCCCN" | 21 | "3AB2C7FECB759A98" |
"87C8D5EB7F277C58_F70B35AE8FFACAED_6031_UN" | "CCSC(C(C)C)C(=O)OCCOCCNCCN(C)C" | 21 | "3AB2C7FECB759A98" |
"A5176666024BCC1D_26B6C9913048F937_6031_UN" | "CCSC(C(C)C)C(=O)OCCN[C@H](C)C1=CC=CC=C1" | 21 | "3AB2C7FECB759A98" |
"EC530C067A8ED879_2BC56DC24127D632_6031_UN" | "CCSC(C(C)C)C(=O)OCCNCCOCC(F)(F)F" | 21 | "3AB2C7FECB759A98" |
"0EF3A0F09C4506E3_7A00347E151DE7B0_6031_UN" | "CCSC(C(C)C)C(=O)OCCCCOC1=CC=CC=C1" | 21 | "3AB2C7FECB759A98" |
"B95B277C2ED527D3_80513AA8E099BC8E_6031_UN" | "CCSC(C(C)C)C(=O)OCCOC1=C(C=CC(=C1)Cl)Cl" | 21 | "3AB2C7FECB759A98" |
"60BEF4B032F4B202_A8402E9637220D73_6031_UN" | "CCSC(C(C)C)C(=O)OCCCOC1=NC(=CN=C1)Cl" | 21 | "3AB2C7FECB759A98" |
"C2DEF35F3C83D99C_A54DCDF71F56503A_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=NC=C(C(OC)=O)C=C1" | 21 | "3AB2C7FECB759A98" |
"4D9917F69AAAB488_FE8AC5E75D8D65C7_6031_UN" | "CCSC(C(C)C)C(=O)OCCCOC1=C(C=CC=C1)Br" | 21 | "3AB2C7FECB759A98" |
"382A310575862005_CC2EE628CD78120A_6031_UN" | "CCSC(C(C)C)C(=O)OCCC(NC)C1=CC=CC=C1" | 21 | "3AB2C7FECB759A98" |
"B2586100608ABCA6_11DA7A165ACFDC6F_6031_UN" | "CCSC(C(C)C)C(=O)OCCOC1=CC=C(C=C1)C#N" | 21 | "3AB2C7FECB759A98" |
"6CD24C20951EF8B0_BB05F2A4C3A83CA5_6031_UN" | "CCSC(C(C)C)C(=O)OCC2=NC1=C(C=C(C=N1)Br)[NH]2" | 21 | "3AB2C7FECB759A98" |
"02F96F6611FE3EF0_31216871202956B9_6031_UN" | "CCSC(C(C)C)C(=O)OCC(C(C)C1=CC=CC=C1)N" | 21 | "3AB2C7FECB759A98" |
"E4B70D0B0A0B5C10_20953F8F3995B23B_6031_UN" | "CCSC(C(C)C)C(=O)OCC#CC1=CC=CC(=C1)OC" | 21 | "3AB2C7FECB759A98" |
"A45E20DAFC0B0139_E0F96CE4ABBF603A_6031_UN" | "CCSC(C(C)C)C(=O)OCC1CCN(C1)C2CCCC2" | 21 | "3AB2C7FECB759A98" |
"4DEE1F69FFFF3E61_2FBE4788A05D0898_6031_UN" | "CCSC(C(C)C)C(=O)OCC2=C1C=CC=C[N]1C(=N2)C" | 21 | "3AB2C7FECB759A98" |
"D39E6783121849B9_B01515AD313060BA_6031_UN" | "CCSC(C(C)C)C(=O)OCC[N]1N=CC2=C1C=CC=C2" | 21 | "3AB2C7FECB759A98" |
"EE61D6495CC7C6E4_95C9B13674B1383E_6031_UN" | "CCSC(C(C)C)C(=O)OCC(C1=C(OC)C=CC=C1)N" | 21 | "3AB2C7FECB759A98" |
"434F3D61A890A017_B1E8CD9068DD8C45_6031_UN" | "CCSC(C(C)C)C(=O)OCCOCC[N]1N=C(N)C=C1" | 21 | "3AB2C7FECB759A98" |
"ACA37047B0A19675_FB80A59E7DF76E52_6031_UN" | "CCSC(C(C)C)C(=O)OCC(N)C1=C(C=CC=C1F)F" | 21 | "3AB2C7FECB759A98" |
"9E18867F9714463F_5802DA013930B2E7_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=C(C)C2=C(O1)C=CC=C2" | 21 | "3AB2C7FECB759A98" |
"677CEF607565E7A0_AB09A6E267EC48CC_6031_UN" | "CCSC(C(C)C)C(=O)OC[C@@H](C)NCC1=CC=CC=C1" | 21 | "3AB2C7FECB759A98" |
"A5CCF58080AEB10F_A94C344F3B93DC3F_6031_UN" | "CCSC(C(C)C)C(=O)OCC1(CC(CC(C)C1)(C)C)N" | 21 | "3AB2C7FECB759A98" |
"AFFFED1549E146F2_259B0A1CC6DF33A2_6031_UN" | "CCSC(C(C)C)C(=O)OCCCC1=CC=CC(=C1)OC" | 21 | "3AB2C7FECB759A98" |
"6E11664038F80A81_5A7B73815D05CD76_6031_UN" | "CCSC(C(C)C)C(=O)OCC(C)COC1=CC=CC=C1" | 21 | "3AB2C7FECB759A98" |
"1E16B432DF5BE1A5_8694EC4A5BA737E4_6031_UN" | "CCSC(C(C)C)C(=O)OCCN1CC2=C(C1)C=CC=C2" | 21 | "3AB2C7FECB759A98" |
"F2C6BCD65B4F1698_BEE9951A068D03C1_6031_DP" | "CCSC(C(C)C)C(=O)OCC1CCCN1C(C)C(=O)O" | 21 | "3AB2C7FECB759A98" |
"79B7A844AE765AAC_712225B2DAE703FE_6031_UN" | "CCSC(C(C)C)C(=O)OCC(CC1=CC=CC=C1)C#N" | 21 | "3AB2C7FECB759A98" |
"48474B8FE10A9D0A_76186AFDC245FD15_6031_UN" | "CCSC(C(C)C)C(=O)OCCCNCC1=CC=NC=C1" | 21 | "3AB2C7FECB759A98" |
"5C13112FDEE3B7CC_9D812685BC07176D_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=C(OC)C=CC=C1OC" | 21 | "3AB2C7FECB759A98" |
"776D9B374F1B07B7_9B45C7443AB7704C_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=CC=CC(=C1)CN(C)C" | 21 | "3AB2C7FECB759A98" |
"65491EE879B3EEBC_CD5945B9EA24A8CE_6031_UN" | "CCSC(C(C)C)C(=O)OCC2=C[N]1C=CN=C1C(=C2)Cl" | 21 | "3AB2C7FECB759A98" |
"717AEAA151D3A65C_127496A0DDD79186_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=CSC(=N1)C(OCC)=O" | 21 | "3AB2C7FECB759A98" |
"9CB8D85C328AF4E6_FF726CB078206741_6031_UN" | "CCSC(C(C)C)C(=O)OCC2=C(C=C1OCOC1=C2)Br" | 21 | "3AB2C7FECB759A98" |
"F87AFC976AFE445F_23CD30C2DFAF1740_6031_UN" | "CCSC(C(C)C)C(=O)OCC2CSC1=C(C=CC=C1)O2" | 21 | "3AB2C7FECB759A98" |
"0FA54BFAAE67966D_B9F088AD83EDC3C1_6031_UN" | "CCSC(C(C)C)C(=O)OCC2=NC1=C(C=C(C=C1)F)O2" | 21 | "3AB2C7FECB759A98" |
"0A00BBCB34C8C062_0D69EC5D15352336_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=C(C=C(C=C1)B(O)O)Cl" | 21 | "3AB2C7FECB759A98" |
"EC6B686F11664246_DD88C7CDB81A224A_6031_UN" | "CCSC(C(C)C)C(=O)OCC2=NC1=C(C=CC(=C1)N)O2" | 21 | "3AB2C7FECB759A98" |
"3CB6ACE0699C1B5B_38767B9328CF01AF_6031_UN" | "CCSC(C(C)C)C(=O)OCCCCC1=CC(=CC=C1)Br" | 21 | "3AB2C7FECB759A98" |
"34D8A81627FCA941_12B346B3D9576A89_6031_UN" | "CCSC(C(C)C)C(=O)OCC2CCC1=NN=C(C)[N]1C2" | 21 | "3AB2C7FECB759A98" |
"C3BE31C9420D4F33_4FA911AF2644F7CE_6031_UN" | "CCSC(C(C)C)C(=O)OCCN(C(CCCC)=O)CC" | 21 | "3AB2C7FECB759A98" |
"54BA03BCF034554F_718D2408A1E4788B_6031_UN" | "CCSC(C(C)C)C(=O)OCCCNCC1=CC=CC=C1" | 21 | "3AB2C7FECB759A98" |
"8E0EAD452408C142_B95DAD51956D11BC_6031_UN" | "CCSC(C(C)C)C(=O)OCCCNCC1=CN=CC=C1" | 21 | "3AB2C7FECB759A98" |
"4FB848ACA7E14FAB_33DF125E41F107C2_6031_UN" | "CCSC(C(C)C)C(=O)OCC2=CC1=C(C)C=CC=C1[NH]2" | 21 | "3AB2C7FECB759A98" |
"50F55883E1927D3A_966E1BB8133E61E4_6031_UN" | "CCSC(C(C)C)C(=O)OCCSCC1=CC(=NC=C1)N" | 21 | "3AB2C7FECB759A98" |
"F95EA054F6287F2A_AF3C8DF82644967F_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=CC=C(C=C1)OC(F)F" | 21 | "3AB2C7FECB759A98" |
"9F79C2671A034A67_2633E4E9E8C2D973_6031_UN" | "CCSC(C(C)C)C(=O)OCCCCCCCCCCC" | 21 | "3AB2C7FECB759A98" |
"A2B687A5F9D165D5_5BE3BAE8808B6E0F_6031_UN" | "CCSC(C(C)C)C(=O)OCC2=CC(=C1OCOC1=C2)Br" | 21 | "3AB2C7FECB759A98" |
"F5BDEF1A81CB8AF8_7056BA2722AA57B0_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=NC(=NO1)C2=CSC=C2" | 21 | "3AB2C7FECB759A98" |
"06324317A768F312_4D14FF9906B25537_6031_UN" | "CCSC(C(C)C)C(=O)OCCNCCC1=CC=CC=C1" | 21 | "3AB2C7FECB759A98" |
"A7A3DDCCD9A24C4C_437200A5E2A24290_6031_UN" | "CCSC(C(C)C)C(=O)OCCC(N)C1=CC=C(C=C1)F" | 21 | "3AB2C7FECB759A98" |
"D935EC1F8D6C9BA9_8E7850F3A7469B46_6031_UN" | "CCSC(C(C)C)C(=O)OCC1CCCC2=C1C=CC=C2" | 21 | "3AB2C7FECB759A98" |
"11DD2BC4B8478DA8_EF28601CB23A6AE4_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=CN=C(O1)C2=CC=CO2" | 21 | "3AB2C7FECB759A98" |
"390F3EDE18DCD3C3_0B47AACEEE794AB1_6031_UN" | "CCSC(C(C)C)C(=O)OCCN1CCC(CNC)CC1" | 21 | "3AB2C7FECB759A98" |
"2B3A12C65D35C64B_9AAEB254B69BEF30_6031_UN" | "CCSC(C(C)C)C(=O)OCC2CC1=C(C=CC(=C1)Br)O2" | 21 | "3AB2C7FECB759A98" |
"A84292CCE07D88FE_33E0BE8B20D103B3_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=NC2=C(C=C1)C=CC=C2" | 21 | "3AB2C7FECB759A98" |
"F6CB72B9AAB66062_0AE25B46E08C9593_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=CC=C(CN(C)C)C=C1" | 21 | "3AB2C7FECB759A98" |
"D6FC16C9AADCAE98_2F2C803B8D325D3E_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=CC=C(C=C1)SC(F)F" | 21 | "3AB2C7FECB759A98" |
"5F677D01A204BEBE_80F00EEB3B2264E7_6031_UN" | "CCSC(C(C)C)C(=O)OCC2CNC1=C(C=CC=C1)C2" | 21 | "3AB2C7FECB759A98" |
"3372D7401A54279B_78F6A2F4D2825C5F_6031_UN" | "CCSC(C(C)C)C(=O)OCC(CCC)N1CCNCC1" | 21 | "3AB2C7FECB759A98" |
"ABC6DB93B5BB8BD2_A3EAEB3D478D7F4D_6031_UN" | "CCSC(C(C)C)C(=O)OCCCOC1=CC=C(C=C1)Br" | 21 | "3AB2C7FECB759A98" |
"8A5ACF6F7A0CC4E8_A3599E1AAE114052_6031_UN" | "CCSC(C(C)C)C(=O)OCC2=CC1=C(C=CC=C1Cl)[NH]2" | 21 | "3AB2C7FECB759A98" |
"DB62D730424EAA5E_3014032F83084FD1_6031_DP" | "CCSC(C(C)C)C(=O)OCC1CCCN1C(C(O)=O)=O" | 21 | "3AB2C7FECB759A98" |
"4A8EB868660F5FDF_D5D3A9B22E45B673_6031_UN" | "CCSC(C(C)C)C(=O)OCCCOC1=CC(=CC=C1)Br" | 21 | "3AB2C7FECB759A98" |
"8E7661B3E0999E6C_0498552D27372380_6031_UN" | "CCSC(C(C)C)C(=O)OCC1OC2=C(NC1)C=CC=C2" | 21 | "3AB2C7FECB759A98" |
"CE5965240EDFA7B0_36A8AB80729884B8_6031_UN" | "CCSC(C(C)C)C(=O)OCCOC1=C(CN)C=CC=C1" | 21 | "3AB2C7FECB759A98" |
"45A36CB97E31D87D_45021217E9210F9E_6031_UN" | "CCSC(C(C)C)C(=O)OCC(C1=CC=C(OC)C=C1)C" | 21 | "3AB2C7FECB759A98" |
"1177A851C418A0AA_53FBF9EA3B53E67E_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=CC=C(C(CC)C)C=C1" | 21 | "3AB2C7FECB759A98" |
"21B5859628E0ED7B_3434BE003C5C97A1_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=CC=C(C=C1)OCC#N" | 21 | "3AB2C7FECB759A98" |
"4A04BED1BC92BECA_257C78268D8C03BC_6031_UN" | "CCSC(C(C)C)C(=O)OCC(NC)C1=CC(=CC=C1)Br" | 21 | "3AB2C7FECB759A98" |
"2D94508575DD3FA6_8DBBBADD0EDFFE46_6031_UN" | "CCSC(C(C)C)C(=O)OCCOC(=O)C1=CC=CC=C1" | 21 | "3AB2C7FECB759A98" |
"48410A39B369C528_C0635C71447EABAF_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=CC(=C(C=C1)[N](=O)=O)Cl" | 21 | "3AB2C7FECB759A98" |
"C2CC3CB02FDC4443_52B97B0F985DB3D6_6031_UN" | "CCSC(C(C)C)C(=O)OCC(C1=CC=C(CC)C=C1)N" | 21 | "3AB2C7FECB759A98" |
"F1907BE2AAA8F985_EBE734B50F047A2C_6031_UN" | "CCSC(C(C)C)C(=O)OCC(C)(CN)CC1=CC=CS1" | 21 | "3AB2C7FECB759A98" |
"B89C2060F9E85C81_FFF617FCDD91A562_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=C(C)N=C2[N]1N=C(C)S2" | 21 | "3AB2C7FECB759A98" |
"2DEEFBB70FF875D5_15B472EE6E8B5E44_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=C(C=C(C=C1)[N](=O)=O)Cl" | 21 | "3AB2C7FECB759A98" |
"373E32CA4DA7FFA9_57D52E3442F461A3_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=NN=C2C=C(Cl)N=C[N]12" | 21 | "3AB2C7FECB759A98" |
"0402E159798C13EF_E29DFE070848B089_6031_UN" | "CCSC(C(C)C)C(=O)OCCCC1=CC(=C(C=C1)Cl)Cl" | 21 | "3AB2C7FECB759A98" |
"94D7D581B88B1F6C_B08E1BC479345572_6031_UN" | "CCSC(C(C)C)C(=O)OCC2COC1=C(C=CC=C1)O2" | 21 | "3AB2C7FECB759A98" |
"B58D841FE456377B_619A90BB6A35EF0B_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=CC(=C(C=C1)[N](=O)=O)C" | 21 | "3AB2C7FECB759A98" |
"2270B6774ECCAE1D_173A8A81FCB32905_6031_UN" | "CCSC(C(C)C)C(=O)OCCC(N)C1=C(C=CC=C1)Br" | 21 | "3AB2C7FECB759A98" |
"C45036AD3A30B7BC_32DDD0374E274D44_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=CC=C(SCCC)C=C1" | 21 | "3AB2C7FECB759A98" |
"705446C214167902_3D343C2244DE0CE5_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=CC=CC(=N1)C(OC)=O" | 21 | "3AB2C7FECB759A98" |
"FE584F151277B2C8_F0A7F891AFEA5B24_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=NN=C([N]1C)C2CCC2" | 21 | "3AB2C7FECB759A98" |
"59FB63F38F544354_B19B5168D8899B7E_6031_UN" | "CCSC(C(C)C)C(=O)OCC2=NC1=C(C=CC(=C1)Br)[NH]2" | 21 | "3AB2C7FECB759A98" |
"749203BCE7B55FD7_85B58EADDA17E9B2_6031_UN" | "CCSC(C(C)C)C(=O)OCCCN1CCCCCCC1" | 21 | "3AB2C7FECB759A98" |
"183EECD8652D1B75_995CA058A086E0F6_6031_UN" | "CCSC(C(C)C)C(=O)OCC2=C1OCCC1=CC(=C2)Cl" | 21 | "3AB2C7FECB759A98" |
"8DFEDA304E075CA3_D40ED13B9A3FB0FA_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=CC=C(SC(C)C)C=C1" | 21 | "3AB2C7FECB759A98" |
"9E912F3F3A67C3A7_03E5BFF868B98CE2_6031_UN" | "CCSC(C(C)C)C(=O)OCC1CCC2(CC1)OCCO2" | 21 | "3AB2C7FECB759A98" |
"BC34F5B398EDC67A_DDCFB3BE3B9D6B5E_6031_UN" | "CCSC(C(C)C)C(=O)OCC1CCOC2=C1C=CC=C2" | 21 | "3AB2C7FECB759A98" |
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