product_name stringlengths 43 43 | product_smiles stringlengths 23 83 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
"5CBBDDFD1AA9C200_D42357A788349E5C_6031_UN" | "CCSC(C(C)C)C(=O)OCC(C)(C(F)(F)F)C(F)(F)F" | 21 | "3AB2C7FECB759A98" |
"752600C6CE4A9C6A_C7C20FDB30986E59_6031_UN" | "CCSC(C(C)C)C(=O)OCC1(CC(C)C)CCCCC1" | 21 | "3AB2C7FECB759A98" |
"E8E17902A66AD01D_71A96733825EF1B6_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=CC=CC2=C1OC(=N2)C" | 21 | "3AB2C7FECB759A98" |
"388E225DCD248924_D3749A9ED57C67D9_6031_UN" | "CCSC(C(C)C)C(=O)OCC1(CN(C)C)CCCCC1" | 21 | "3AB2C7FECB759A98" |
"6D7CD2605EE3A680_135C5082B6C5AA52_6031_UN" | "CCSC(C(C)C)C(=O)OCC(N(CCC)CCC)(C)C" | 21 | "3AB2C7FECB759A98" |
"91469FB4D5E47B93_A5AF966A3D36CA5E_6031_UN" | "CCSC(C(C)C)C(=O)OC[C@@H]1C[C@H](C(C)(C)C)CNC1" | 21 | "3AB2C7FECB759A98" |
"6ADEA4753FC56C45_D046480FBFB7F6F6_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=NC=C(C=C1)OCCF" | 21 | "3AB2C7FECB759A98" |
"B1C107C9DA98CB3A_E3521D2A81D0AA50_6031_UN" | "CCSC(C(C)C)C(=O)OCC1(CCCCC1)C(F)(F)F" | 21 | "3AB2C7FECB759A98" |
"59704C938529640A_86F09D8673D0748A_6031_UN" | "CCSC(C(C)C)C(=O)OCC1CCN(CC1)C(=O)C=C" | 21 | "3AB2C7FECB759A98" |
"70DCC7218964C7B7_5C51DD50F81759D0_6031_UN" | "CCSC(C(C)C)C(=O)OCC(CN(CC(C)C)C)(C)C" | 21 | "3AB2C7FECB759A98" |
"9BE9B4751CDD6E8E_7CB85EF2699D55CC_6031_UN" | "CCSC(C(C)C)C(=O)OCC23CC1CC(CC(C1)O2)C3" | 21 | "3AB2C7FECB759A98" |
"BD0965418EDEFDF3_22417FD50683DC75_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=CC(=NO1)C(N(C)C)=O" | 21 | "3AB2C7FECB759A98" |
"8FE2159308049916_C98242662CD69686_6031_DP" | "CCSC(C(C)C)C(=O)OC[C@@]12CCN(C)C[C@H]1CNC2" | 21 | "3AB2C7FECB759A98" |
"185D607BDD5A0D75_C360CBD74C627E5E_6031_UN" | "CCSC(C(C)C)C(=O)OCC1(CCCC1)C2=N[NH]C=C2" | 21 | "3AB2C7FECB759A98" |
"B4C6311159D4C495_2AF4131CBF287E6B_6031_UN" | "CCSC(C(C)C)C(=O)OC[C@H]2CC1=C(C=CC=C1)CN2" | 21 | "3AB2C7FECB759A98" |
"002BC0083844A0D9_C5C4AEFC690775CE_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=CC=C(CC(C)C)C=C1" | 21 | "3AB2C7FECB759A98" |
"E1FA08DA3B8926D0_5E7B6F06E309F249_6031_UN" | "CCSC(C(C)C)C(=O)OCC12CC(CN)(OC1)CCC2" | 21 | "3AB2C7FECB759A98" |
"C633F587857E5654_5F63C5F03E424DF2_6031_UN" | "CCSC(C(C)C)C(=O)OC[C@@H]1CC=CC[C@H]1C(F)(F)F" | 21 | "3AB2C7FECB759A98" |
"62CEF97227C46985_9E45697D6CD5AB4D_6031_UN" | "CCSC(C(C)C)C(=O)OCC1CCCCC1C(F)(F)F" | 21 | "3AB2C7FECB759A98" |
"5CFA526E6C0EC30D_EF45F44C6B5218B9_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=CC=CC(=C1)SCCC" | 21 | "3AB2C7FECB759A98" |
"F2DB66632739C3E2_A1AB225075F68FD3_6031_UN" | "CCSC(C(C)C)C(=O)OCC2(CCOC)CC1OC1C2" | 21 | "3AB2C7FECB759A98" |
"1D4BE077B621C5FE_DE64B6252CC9E9EA_6031_DP" | "CCSC(C(C)C)C(=O)OCC23OC1(CNC1)C(C2)(N)C3" | 21 | "3AB2C7FECB759A98" |
"71E45746090F2DC5_72822A74EA51D7F5_6031_UN" | "CCSC(C(C)C)C(=O)OC[CH]2CC[C]1(C[CH](N)C1)CC2" | 21 | "3AB2C7FECB759A98" |
"32B3F2BE8FDE91D6_186897717B7FEEC5_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=CC=C(C(CN)N)C=C1" | 21 | "3AB2C7FECB759A98" |
"187BF3D45AB1A15D_1A5B907A64820230_6031_UN" | "CCSC(C(C)C)C(=O)OCCC(C1=CN=C[N]1C)CN" | 21 | "3AB2C7FECB759A98" |
"EAE501F559B387CF_10695AD0D8C31545_6031_DP" | "CCSC(C(C)C)C(=O)OC[C@@]12CCCN[C@H]1CCCC2" | 21 | "3AB2C7FECB759A98" |
"3BF86A091D24AEC8_793169B5C82E8881_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=CC=CC2=C1N=N[N]2C" | 21 | "3AB2C7FECB759A98" |
"F44372CCC454D166_8B746B4D8C5E503F_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=N[N](C)C2=C1CCNC2" | 21 | "3AB2C7FECB759A98" |
"CFE1F6FFBF5611BE_392A1BF3B34A8149_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=CC=CC(=N1)C(C)(F)F" | 21 | "3AB2C7FECB759A98" |
"50B05A56DA293EDD_DE605516F9DF90E5_6031_UN" | "CCSC(C(C)C)C(=O)OCC1CCC(C(C)(C)C)CN1" | 21 | "3AB2C7FECB759A98" |
"C50D91E760DB2BF3_449FF78B13B486F5_6031_DP" | "CCSC(C(C)C)C(=O)OCCC1(N)CCC(F)(F)CC1" | 21 | "3AB2C7FECB759A98" |
"F268315FE0F330E1_4A21F41C47A045FF_6031_UN" | "CCSC(C(C)C)C(=O)OCC12CCC(CN)(CC1)CO2" | 21 | "3AB2C7FECB759A98" |
"2CDD9A41F1857999_98E60068B1502A83_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=N[N](C)C2=C1CNCC2" | 21 | "3AB2C7FECB759A98" |
"D1BC7FA47AEC4E3F_93E47738A3F970AE_6031_UN" | "CCSC(C(C)C)C(=O)OCC12CC(N)(C1)C3(O2)CCC3" | 21 | "3AB2C7FECB759A98" |
"4FF963B8C412B08B_28225EA32C2F5C6E_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=CC2=C(C=C1)OC(=N2)S" | 21 | "3AB2C7FECB759A98" |
"3078710A48DCFCAD_C4A578C47AC9D07E_6031_UN" | "CCSC(C(C)C)C(=O)OCC2C[N]1N=CC=C1CNC2" | 21 | "3AB2C7FECB759A98" |
"5379F30D4D06312D_9B92EDE5EF892835_6031_UN" | "CCSC(C(C)C)C(=O)OCC12CC(N)(C1)C3(O2)COC3" | 21 | "3AB2C7FECB759A98" |
"795CC7E9A6A5D28C_69331CC6341A92CA_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=NN=C(OC(C)C)C=C1" | 21 | "3AB2C7FECB759A98" |
"1182F2FFD270C4A4_C46DA2BD560731E3_6031_UN" | "CCSC(C(C)C)C(=O)OCC1CNCC(O1)C(F)(F)F" | 21 | "3AB2C7FECB759A98" |
"639F946F163370AD_56DF557A12E6000F_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=C2C(=CC=C1)NCCO2" | 21 | "3AB2C7FECB759A98" |
"590293E8120017F2_FCDC3EF3EA627657_6031_UN" | "CCSC(C(C)C)C(=O)OCCN1C(N=C(C)C=C1C)=O" | 21 | "3AB2C7FECB759A98" |
"720E41303155C9B5_15066DE1D9266B37_6031_UN" | "CCSC(C(C)C)C(=O)OCC1(CCCCO1)C(F)(F)F" | 21 | "3AB2C7FECB759A98" |
"ACC3C5441B0211E8_79EE3A83AFE3784C_6031_DP" | "CCSC(C(C)C)C(=O)OCC1(CC12CCNCC2)CN" | 21 | "3AB2C7FECB759A98" |
"EAE501F559B387CF_5E660A12D96829D1_6031_UN" | "CCSC(C(C)C)C(=O)OC[C@]12CCCC[C@@H]1NCCC2" | 21 | "3AB2C7FECB759A98" |
"3E4173AD380994B5_1C59AF4CAD5FD80F_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=C([N](C)N=C1)C(F)(F)F" | 21 | "3AB2C7FECB759A98" |
"62BC58A819196E30_9E9D5A88FBCE21BC_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=NOC(=C1)C2CCCC2" | 21 | "3AB2C7FECB759A98" |
"E0DC8CBF33D271E6_15DE559AC84941CF_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=C(C=C(OC)C=C1Cl)Cl" | 21 | "3AB2C7FECB759A98" |
"A83D68320F987379_0F8C225700535AC9_6031_UN" | "CCSC(C(C)C)C(=O)OC[C@]1(COC[C@@H](C)N1C)CN" | 21 | "3AB2C7FECB759A98" |
"2113A121B6E52FF1_740150C96007E8D1_6031_UN" | "CCSC(C(C)C)C(=O)OC[C@H]1[C@@H](N)C2=C(C1)C=CC=C2" | 21 | "3AB2C7FECB759A98" |
"AA35978AD0BE8F72_ABC923D3072FECC1_6031_UN" | "CCSC(C(C)C)C(=O)OCC1(CCOCC1)C(F)(F)F" | 21 | "3AB2C7FECB759A98" |
"A3B18876A717452E_98A6E715AF45DF41_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=NC2=C(C=C1)OCCN2" | 21 | "3AB2C7FECB759A98" |
"D1E23FBB76A834CF_82D7DA0586306C65_6031_UN" | "CCSC(C(C)C)C(=O)OCC1NCC2(C1)CCSCC2" | 21 | "3AB2C7FECB759A98" |
"E364E83FE0C9C58E_37E5F6281E15E75B_6031_UN" | "CCSC(C(C)C)C(=O)OCC1CNCCC12CN(C)C2" | 21 | "3AB2C7FECB759A98" |
"ECDBA5AA293D5D2C_2E05EE95496581C2_6031_UN" | "CCSC(C(C)C)C(=O)OC[C@H]1[C@@H](CN1)C2=CC=CC=C2" | 21 | "3AB2C7FECB759A98" |
"00FE5A7EDF7804EC_F11EFC8C10898907_6031_UN" | "CCSC(C(C)C)C(=O)OCC2CCN(CC1CC1)CC2" | 21 | "3AB2C7FECB759A98" |
"F9E46DFF6E2A5276_D3C37376460CFC3C_6031_UN" | "CCSC(C(C)C)C(=O)OCCNCC1=CC=C(C=C1)F" | 21 | "3AB2C7FECB759A98" |
"628C87711672D83A_1A8D621BE4AB9450_6031_UN" | "CCSC(C(C)C)C(=O)OCC1(C(OC)=O)CC=CCO1" | 21 | "3AB2C7FECB759A98" |
"F05EAA3DEA297B15_9ED9F7EC9DF4B6F8_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=CN=C(C=C1)C(F)(F)F" | 21 | "3AB2C7FECB759A98" |
"26263C804779BD81_A923531B04A6BEAA_6031_UN" | "CCSC(C(C)C)C(=O)OCC1(C)CNC2=C1C=CC=C2" | 21 | "3AB2C7FECB759A98" |
"E17A09C47B1DCA24_A20C4E1563E022CD_6031_UN" | "CCSC(C(C)C)C(=O)OCCCNC(=O)N1CCCC1" | 21 | "3AB2C7FECB759A98" |
"A75FDD53310F47FB_4B11E0B67BBEB78D_6031_UN" | "CCSC(C(C)C)C(=O)OCC2(C1=CC=C(N)C=C1)CC2" | 21 | "3AB2C7FECB759A98" |
"B2B3ED8340FDC00D_61013DF71C34D96F_6031_UN" | "CCSC(C(C)C)C(=O)OCC1CNC2(C1)CCOCC2" | 21 | "3AB2C7FECB759A98" |
"B2D573E2B65C016B_6D9B2CA445ED255F_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=C(C=CC=C1)OC(F)F" | 21 | "3AB2C7FECB759A98" |
"43AD9B2066DF2F04_B910498D7EC76619_6031_DP" | "CCSC(C(C)C)C(=O)OCC1(CC(OC)(C1)OC)CN" | 21 | "3AB2C7FECB759A98" |
"49A5815E86CD484E_BBC6814529F1C9BF_6031_UN" | "CCSC(C(C)C)C(=O)OCCNC(=O)N1CCCCC1" | 21 | "3AB2C7FECB759A98" |
"9D232177BD8815DE_8A7D3492ECDA5FB7_6031_UN" | "CCSC(C(C)C)C(=O)OCCNC1=CC(=CC(=C1)Cl)Cl" | 21 | "3AB2C7FECB759A98" |
"462C78F1350DB684_E518F5DC2E61331E_6031_UN" | "CCSC(C(C)C)C(=O)OCCCNC1CCCCCC1" | 21 | "3AB2C7FECB759A98" |
"DA7BC2FD12F6C9EB_E9C6B78C00CC5740_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=CC2=C(C=C1)CCCN2" | 21 | "3AB2C7FECB759A98" |
"0EE8611ABAF5F753_9273C27A689E6CB4_6031_UN" | "CCSC(C(C)C)C(=O)OCCC(CN)C1=CC=NC=C1" | 21 | "3AB2C7FECB759A98" |
"D684C55B3E0DA806_1A4FB1CD8FD2DC8D_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=CC=CC(=C1)[S](C)(=N)=O" | 21 | "3AB2C7FECB759A98" |
"0EA6CB726FBCDCDA_D0290315181F40B0_6031_DP" | "CCSC(C(C)C)C(=O)OCC1=CC2=C(C=C1)CNCC2" | 21 | "3AB2C7FECB759A98" |
"AEA3FAFB4293F033_1CB973F303880507_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=NC(=C(C=C1C)C)OC" | 21 | "3AB2C7FECB759A98" |
"4826337BD55B3B31_2A004342C7C2BBDB_6031_UN" | "CCSC(C(C)C)C(=O)OCC[N]1C(=CN=C1C)[N](=O)=O" | 21 | "3AB2C7FECB759A98" |
"5A5164594490AAB3_922A0883FC14E19C_6031_UN" | "CCSC(C(C)C)C(=O)OCCCN1C[C@H](C)O[C@@H](C1)C" | 21 | "3AB2C7FECB759A98" |
"0D8A8D27D8DDC105_671F1A12B5A49C22_6031_UN" | "CCSC(C(C)C)C(=O)OCC2C[N]1C=CN=C1CNC2" | 21 | "3AB2C7FECB759A98" |
"5A2D1BC669B7BC9A_2CA76B767717FCB2_6031_UN" | "CCSC(C(C)C)C(=O)OCC1CC12CCC(F)(F)CC2" | 21 | "3AB2C7FECB759A98" |
"ED1A2DFA708226DD_03D866F45895069E_6031_UN" | "CCSC(C(C)C)C(=O)OC[C@@]1(C[C@H](C(OCC)=O)C1)F" | 21 | "3AB2C7FECB759A98" |
"9C82111B74E49AFA_75CF59AFB327E251_6031_UN" | "CCSC(C(C)C)C(=O)OC[C@]1(C[C@H](C(OCC)=O)C1)F" | 21 | "3AB2C7FECB759A98" |
"7BBD5AFA57C82C6B_A96B127B021ED7D8_6031_UN" | "CCSC(C(C)C)C(=O)OCCNC1C2CCN(C1)CC2" | 21 | "3AB2C7FECB759A98" |
"E8788472B2AE83AE_94E70DB20A6BE8B9_6031_UN" | "CCSC(C(C)C)C(=O)OCC1C2=C(CNC1)C=CC=C2" | 21 | "3AB2C7FECB759A98" |
"D9C12FC1E9CAFB74_33CB6D81BF261378_6031_UN" | "CCSC(C(C)C)C(=O)OCC2CCC1COCCC1C2" | 21 | "3AB2C7FECB759A98" |
"4B6E56F29806B653_4B5A4C0C70CFC3F4_6031_UN" | "CCSC(C(C)C)C(=O)OCCCO[Si](C(C)(C)C)(C)C" | 21 | "3AB2C7FECB759A98" |
"F0EECE76E7851678_1208997C4D79C66A_6031_UN" | "CCSC(C(C)C)C(=O)OC[C@@H](N)C1=CC(=CC(=C1)Cl)Br" | 21 | "3AB2C7FECB759A98" |
"BB36EE0D212A9479_D8157433DE323A1B_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=NC(=N[NH]1)C(OCC)=O" | 21 | "3AB2C7FECB759A98" |
"97019BF57FCE8EC4_616DC0A16BE2962E_6031_DP" | "CCSC(C(C)C)C(=O)OCCC1=CC(=NC=C1N)OC" | 21 | "3AB2C7FECB759A98" |
"5175FEFF0B430D66_E34725ED27890DFA_6031_UN" | "CCSC(C(C)C)C(=O)OCC1CCNC12CCOCC2" | 21 | "3AB2C7FECB759A98" |
"BBE62F335DB2BCAB_88D80D378259B15E_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=NC(=CC=C1)[S](=O)(=O)F" | 21 | "3AB2C7FECB759A98" |
"5783E92CD58F6586_A53C8C9A8490B2F5_6031_UN" | "CCSC(C(C)C)C(=O)OCC(C)(C)CNC1CCNC1" | 21 | "3AB2C7FECB759A98" |
"A166CA03299082AC_2B2F1F4668629FEE_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=C(C=CC=C1)CCC=C" | 21 | "3AB2C7FECB759A98" |
"7A762B7996A3F64A_2B975FEB9199DA2A_6031_UN" | "CCSC(C(C)C)C(=O)OCC1CCC1C2=CC=CC=C2" | 21 | "3AB2C7FECB759A98" |
"EC655DC91612EBD1_4136D1FC1E4837F3_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=NC=C(C(C)(F)F)C=C1" | 21 | "3AB2C7FECB759A98" |
"57879EB7091D3961_4FF1BCCF23532271_6031_UN" | "CCSC(C(C)C)C(=O)OCCN2CCC1(COC1)CC2" | 21 | "3AB2C7FECB759A98" |
"BB7B014615841AE7_1C617856849BD8D6_6031_UN" | "CCSC(C(C)C)C(=O)OCC12CCCCN1CCCC2" | 21 | "3AB2C7FECB759A98" |
"4BDA781F281DCA73_CCD059F8E09AF6BF_6031_UN" | "CCSC(C(C)C)C(=O)OCCC(N1CCN(C)CC1)=O" | 21 | "3AB2C7FECB759A98" |
"BA6D262B68FB93E1_A6368E14437C8412_6031_DP" | "CCSC(C(C)C)C(=O)OCCCCCC1CCNCC1" | 21 | "3AB2C7FECB759A98" |
"70161EEC7A676017_2BAA99309F2632B4_6031_UN" | "CCSC(C(C)C)C(=O)OCC1OCCN(CC(C)C)C1" | 21 | "3AB2C7FECB759A98" |
"E756999EAA40DAED_0268503399D22B5F_6031_UN" | "CCSC(C(C)C)C(=O)OCCCCCCCCCC=C" | 21 | "3AB2C7FECB759A98" |
"FABEC12B794105FD_C8AA1EAC45149CF1_6031_UN" | "CCSC(C(C)C)C(=O)OCC(C)CC1=CC=C(C=C1)F" | 21 | "3AB2C7FECB759A98" |
"DD3786EDFB8BB2D5_640657431EB02A87_6031_UN" | "CCSC(C(C)C)C(=O)OCCCSC1=C(N)C=NC=C1" | 21 | "3AB2C7FECB759A98" |
"00B755B7C2A2F7A9_3187C26E78F27250_6031_UN" | "CCSC(C(C)C)C(=O)OCCOC1=C(C=CC(=C1)Br)Cl" | 21 | "3AB2C7FECB759A98" |
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