product_name stringlengths 43 43 | product_smiles stringlengths 23 83 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
"827A80E3F25370CC_5B617C1358903964_6031_UN" | "COC(=O)N(C)CCCC(=O)OCCC1=CC(=N[N]1C)Br" | 21 | "2ABD1A31041160FA" |
"F464B3AE01CDE461_53BD8A1EE4956578_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1=C(OC(=C1C)C)C" | 21 | "2ABD1A31041160FA" |
"55413AED14045F0D_0E47A253B6EB7DCF_6031_UN" | "COC(=O)N(C)CCCC(=O)OC[C@H]2N[C@H]1CCO[C@H]1C2" | 21 | "2ABD1A31041160FA" |
"9BF0B4F9ACC7484F_8FC4FC6C3E6966B1_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC(C)(C)C1=N[NH]C=C1" | 21 | "2ABD1A31041160FA" |
"F171F63B952854D0_C2C1DBD759CEE536_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC2C1=C[NH]N=C1CN2" | 21 | "2ABD1A31041160FA" |
"136132D49C854211_2679666C584B25DD_6031_UN" | "COC(=O)N(C)CCCC(=O)OCCNC1(CCC1)C#N" | 21 | "2ABD1A31041160FA" |
"C3C4C3DA793CD2A3_BAA8427C59CE149C_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC(C)(C)C1CCCO1" | 21 | "2ABD1A31041160FA" |
"B0BF4B54EF20B1D5_8E7FD737CC4BE56B_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1(CCCC1(C)C)N" | 21 | "2ABD1A31041160FA" |
"FBDCF8168E98A7F2_23C2CA7C2C12E958_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1=C(ON=C1)C2CC2" | 21 | "2ABD1A31041160FA" |
"5CC399DE2517C4EF_D9C4C7F1392F2DF2_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1=C(OC)N=CC=N1" | 21 | "2ABD1A31041160FA" |
"667A24149E09B032_5E1BAD271F5027F5_6031_DP" | "COC(=O)N(C)CCCC(=O)OCC12CC(CN)(C1)OC2" | 21 | "2ABD1A31041160FA" |
"DC1482864A8C443D_93687F0FC1F7B2DA_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1=C(C=CC=C1Br)Br" | 21 | "2ABD1A31041160FA" |
"A725A2484D19B8DF_71FDED9277DE7460_6031_DP" | "COC(=O)N(C)CCCC(=O)OCC1C(CCNC1)(C)C" | 21 | "2ABD1A31041160FA" |
"948434F004F094A3_3F2F3D52DCD2D72E_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC[N]1C=C(CN)C=N1" | 21 | "2ABD1A31041160FA" |
"4AE073B24526DF90_C7442E5445E88CBE_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1=CC=C(CN)C=C1" | 21 | "2ABD1A31041160FA" |
"5322D1B5175539EB_F8CDEC4B876AF20A_6031_UN" | "COC(=O)N(C)CCCC(=O)OCCCCCCN=[N]#N" | 21 | "2ABD1A31041160FA" |
"CCB23F383160A60C_9C435B01E7FEE663_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC(C1=NC(=NO1)C)N" | 21 | "2ABD1A31041160FA" |
"C98602ACBE8D88E9_051399774ACE71F5_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1CCC(F)(F)CO1" | 21 | "2ABD1A31041160FA" |
"9C6FD4A6C2499041_6ED4BDB7FEF88029_6031_UN" | "COC(=O)N(C)CCCC(=O)OCCCC1CCCCO1" | 21 | "2ABD1A31041160FA" |
"70FAA7354F0444B2_F6FE03DF3D907778_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1=C(OC=N1)C2CC2" | 21 | "2ABD1A31041160FA" |
"06E2334538C4286A_598E4AA74BBCA23C_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1=C(C=CC(=C1)C)F" | 21 | "2ABD1A31041160FA" |
"B01D787F655B942B_8A16F1B69FEF65FA_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1(OC)CNCCC1" | 21 | "2ABD1A31041160FA" |
"245C8E8F79803D35_8ACF33328128561C_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1CNCCN(C)C1" | 21 | "2ABD1A31041160FA" |
"0862A39C5450E86A_1E245E0E864F192E_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1NCC2(C1)CCC2" | 21 | "2ABD1A31041160FA" |
"E2B122F1EB7AEDDA_3D2412C1CBBA4ADF_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC=CCCCCCC" | 21 | "2ABD1A31041160FA" |
"CB7EE0FC14D19310_31E32CD5536FDAB6_6031_UN" | "COC(=O)N(C)CCCC(=O)OCCSC1CCCCC1" | 21 | "2ABD1A31041160FA" |
"EF943FDCA8AD4491_7688C2DABFED45D1_6031_UN" | "COC(=O)N(C)CCCC(=O)OC[C@H](C1=N[NH]C(=N1)C)N" | 21 | "2ABD1A31041160FA" |
"1D721DD8BB323435_386EA0AE354A181F_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1=CN=C2CCC[N]12" | 21 | "2ABD1A31041160FA" |
"5A9D783DBE7FF66A_643040BED5A09835_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC12CC(CN1)CCC2" | 21 | "2ABD1A31041160FA" |
"576E4AA249B4200E_4E86259B021193E8_6031_UN" | "COC(=O)N(C)CCCC(=O)OCCC1CCCC2CC12" | 21 | "2ABD1A31041160FA" |
"AECD0DF2AE824CB8_7CBDD40A4C0019BC_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1(CC(C)(CC1)C)N" | 21 | "2ABD1A31041160FA" |
"91EA2852BB504994_0945DAA32C574DFB_6031_UN" | "COC(=O)N(C)CCCC(=O)OCCC(C)(C)C(F)(F)F" | 21 | "2ABD1A31041160FA" |
"9E24F4C0767F0EE0_B57F8CAE5048F1EF_6031_UN" | "COC(=O)N(C)CCCC(=O)OCCCC1=C(C)N=CS1" | 21 | "2ABD1A31041160FA" |
"0F19303D7F48EBC3_29E6B731852BC04A_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1(CN)C2(C1)CCC2" | 21 | "2ABD1A31041160FA" |
"126C160A1F20FB6D_2DBF78081111DBDA_6031_UN" | "COC(=O)N(C)CCCC(=O)OCCC1=CN=C(C=C1)Cl" | 21 | "2ABD1A31041160FA" |
"47CD084C450E52E1_80FCFB999B0D5AD3_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1=C(C)N=C(C=C1)Cl" | 21 | "2ABD1A31041160FA" |
"A2DAB39F5209C19E_92F61567873B172E_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC(N)CC1CCOC1" | 21 | "2ABD1A31041160FA" |
"B798F1B6A7DBB5F0_85AB8362CCC85453_6031_UN" | "COC(=O)N(C)CCCC(=O)OC[C@H]2N[C@H]1CCC[C@H]1C2" | 21 | "2ABD1A31041160FA" |
"2CD435584D37BB62_444FE1F08DD868A2_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1(CC=C)CC=CC1" | 21 | "2ABD1A31041160FA" |
"8EA257FE8F3B6D92_4706425ABDD9366B_6031_DP" | "COC(=O)N(C)CCCC(=O)OCC1CC2(CCN1)CC2" | 21 | "2ABD1A31041160FA" |
"28E6977B4D7BE59F_DDD7E537FDF65E11_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC[N]1N=CC(=C1N)Br" | 21 | "2ABD1A31041160FA" |
"D3398BC396DA7561_C5BABD80E939286D_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC[N]1C=C(C#N)C=N1" | 21 | "2ABD1A31041160FA" |
"DC17C14F6BD2EB67_72EC16E3C7C55ADB_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1CNCC12COC2" | 21 | "2ABD1A31041160FA" |
"554D85A2E6D5C1F2_C8471B71802501E0_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1(COC)CC=CC1" | 21 | "2ABD1A31041160FA" |
"32DA9507B0FAED06_4A68AEB7A46C17B1_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC12CCC(CC1)CN2" | 21 | "2ABD1A31041160FA" |
"DD833F97552D9DA5_0143F2F29A22927B_6031_UN" | "COC(=O)N(C)CCCC(=O)OC[C@H]1[C@@H](CNC1)C2CC2" | 21 | "2ABD1A31041160FA" |
"3D1097CEA3C777E7_F424A0AE1B5DDCBC_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1=C[N](C(C)C)N=C1" | 21 | "2ABD1A31041160FA" |
"52813CCB296D7D33_CD019995E782768B_6031_DP" | "COC(=O)N(C)CCCC(=O)OCCCN1CCNCC1" | 21 | "2ABD1A31041160FA" |
"47C9253036D8D254_2999D93E0595F7B4_6031_UN" | "COC(=O)N(C)CCCC(=O)OC1=C(C)N(C=CC1=O)C" | 21 | "2ABD1A31041160FA" |
"182FD9FE66FA4668_8AB37EED8B77BDB0_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC(N)C1CCC=CC1" | 21 | "2ABD1A31041160FA" |
"318D0FC0E7B4596F_68FAA8776AEAF650_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1(CC(F)F)CCC1" | 21 | "2ABD1A31041160FA" |
"BC42058151F9F04A_E4592A98A0245F0C_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC(N)CC1=CC=CS1" | 21 | "2ABD1A31041160FA" |
"16E14294C754643C_BAFDC370C7CED442_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1=CN=C2SC=C[N]12" | 21 | "2ABD1A31041160FA" |
"2D0D143029353F31_0F0C26AB46C923C6_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1=C(N)C=C(C=C1)F" | 21 | "2ABD1A31041160FA" |
"3F009BADBB14E389_9D9DD2A6C378B92D_6031_DP" | "COC(=O)N(C)CCCC(=O)OCC1C(CCNCC1)N" | 21 | "2ABD1A31041160FA" |
"3EF78C6B992E7F0E_E639BBFB6EAA87B3_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC[C@H]1CCCC[C@H]1N" | 21 | "2ABD1A31041160FA" |
"F46EDC9AFAC6D1C1_51BC447BF064B6F5_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC(C)C1CCCCO1" | 21 | "2ABD1A31041160FA" |
"A7C91A0F460F8739_E01E3796D975DE48_6031_UN" | "COC(=O)N(C)CCCC(=O)OC[C@@H]1CCC2=NC=N[N]12" | 21 | "2ABD1A31041160FA" |
"C799044F46D4D473_B9D53B55E436365A_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1(CN)COCCN1" | 21 | "2ABD1A31041160FA" |
"FB783CD76FDECD9C_6EB0B864DB35075A_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1(NC)CCOCC1" | 21 | "2ABD1A31041160FA" |
"3E8F5ED6A93FEF8C_049D07FE3005414B_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1=C(C=CC=C1F)Cl" | 21 | "2ABD1A31041160FA" |
"51697072DB29BA61_0E087C0593609EF5_6031_DP" | "COC(=O)N(C)CCCC(=O)OCC1C(CCNC1)(F)F" | 21 | "2ABD1A31041160FA" |
"B4DEB8B7412F7689_597516E6D0A5AE58_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1=C(N)N=CC(=C1)Br" | 21 | "2ABD1A31041160FA" |
"8D5D609A413FFBE8_FBD0CA9202061F18_6031_UN" | "COC(=O)N(C)CCCC(=O)OCCNC1CCCC1C" | 21 | "2ABD1A31041160FA" |
"5752BAE4CB0F5CBA_A93D0A0F66F9224C_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1=COC(=N1)OCC" | 21 | "2ABD1A31041160FA" |
"660975E945B7A7F3_85A390104419EA1E_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC(N)CC1=COC=C1" | 21 | "2ABD1A31041160FA" |
"8160E5AD37AC0AE5_18F14A6BA4367158_6031_UN" | "COC(=O)N(C)CCCC(=O)OCCC1=C(N=CC=C1)F" | 21 | "2ABD1A31041160FA" |
"A8AA943C66D20A2C_2D116684C12DB6FB_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC(C)(C)C1CCCN1" | 21 | "2ABD1A31041160FA" |
"A8A96199A1FF28E1_79CDDF8DC30B7AA5_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1=C(C(=CC=C1)Br)F" | 21 | "2ABD1A31041160FA" |
"EC0C4470362A5CF9_CCB3951F5BC9AE32_6031_UN" | "COC(=O)N(C)CCCC(=O)OC[C@H]1C[C@@]1(C(OC)=O)Cl" | 21 | "2ABD1A31041160FA" |
"567CBCDFA04835D7_CB6E88B3388AA448_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC12OC(C)(C)C(C1)C2" | 21 | "2ABD1A31041160FA" |
"95B3DFC6AE21318F_5D32C0F4A3AB57DE_6031_UN" | "COC(=O)N(C)CCCC(=O)OC[C@H]1NCC[C@@H](CC)C1" | 21 | "2ABD1A31041160FA" |
"750CC2EB3E37ADE0_A7C4A7200ED32C49_6031_UN" | "COC(=O)N(C)CCCC(=O)OCCC1=CN=C(C=C1)F" | 21 | "2ABD1A31041160FA" |
"41C0BA6FBC92AE50_FF548C9CF0A3EBCA_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1=C(N=CN=C1Cl)Cl" | 21 | "2ABD1A31041160FA" |
"D67C7D1FEC4CC677_E081BC82BBF9A33C_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1C2(CNC1)CCC2" | 21 | "2ABD1A31041160FA" |
"AB28BD6C61156848_85A4F2EDAD8C9277_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1=C(N=CC(=C1)Br)F" | 21 | "2ABD1A31041160FA" |
"C7C13F08BE5E489B_67ADA3D32A796D65_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1CC(C(C)(C)C)C1" | 21 | "2ABD1A31041160FA" |
"55C7FF00AAAD66BA_768BA4D0C1CC76B8_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1C(N(C)CCN1)=O" | 21 | "2ABD1A31041160FA" |
"FF76680B95CB0DF0_EDCDD8259FEEF8E8_6031_UN" | "COC(=O)N(C)CCCC(=O)OCCC1=C(C=NC=C1)Br" | 21 | "2ABD1A31041160FA" |
"7C2B32D7363B2467_042F5C4CAF974B65_6031_UN" | "COC(=O)N(C)CCCC(=O)OC[C@@]12[C@@H](CNC1)CCO2" | 21 | "2ABD1A31041160FA" |
"63E435FA98EB4F0B_6994BE647CEFD675_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1=NC=C(CC)C=C1" | 21 | "2ABD1A31041160FA" |
"6AA85E2AFE765DF9_0B18236188362873_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1=C(C(=NC=C1)F)F" | 21 | "2ABD1A31041160FA" |
"76BB88006A4E1766_29AF9879789005C0_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1=CC(=NC(=N1)Cl)C" | 21 | "2ABD1A31041160FA" |
"9AF4554E5469784C_556FFB15C548FE2D_6031_UN" | "COC(=O)N(C)CCCC(=O)OCCC1=C(C=CC=N1)Br" | 21 | "2ABD1A31041160FA" |
"8CA4EAAB853BF8CF_4246978E2149E983_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1=CC(=CC=C1)C#C" | 21 | "2ABD1A31041160FA" |
"95F71D5D36C05A29_DC093D0E80F331EF_6031_DP" | "COC(=O)N(C)CCCC(=O)OCC1=C(N)C=CC(=C1)F" | 21 | "2ABD1A31041160FA" |
"FA5FB9579A64D827_94C343F5331C11ED_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC(C)(N)CC(F)(F)F" | 21 | "2ABD1A31041160FA" |
"BD13DC774C4E38EA_A9DA391193301F77_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1=C(C=C(C=N1)Cl)Cl" | 21 | "2ABD1A31041160FA" |
"368405E3817DC65A_9A18D11D39E4AE4E_6031_UN" | "COC(=O)N(C)CCCC(=O)OC[C@H]1CC[C@@H](CC1)C#C" | 21 | "2ABD1A31041160FA" |
"C6823A1AC2D20CF9_B592DF9426BC5612_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1(CCCO1)C2CC2" | 21 | "2ABD1A31041160FA" |
"E27FB1DB52496979_AA4CADA4F1B49998_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1(COC)CCC=C1" | 21 | "2ABD1A31041160FA" |
"A4538E24BCDE0B77_A68E8EF21C1C5F9E_6031_UN" | "COC(=O)N(C)CCCC(=O)OCCN1CC(C(C)C)C1" | 21 | "2ABD1A31041160FA" |
"9197C861171B18EA_A9C099278EC4363F_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1(CN(C)C)COC1" | 21 | "2ABD1A31041160FA" |
"B00CCD05126512CA_831500B57ED2E04B_6031_DP" | "COC(=O)N(C)CCCC(=O)OCCOC1CCNCC1" | 21 | "2ABD1A31041160FA" |
"9CF3CE3EB0185BAD_886C50FA9F5BC6B8_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1(CN(C)C)CCC1" | 21 | "2ABD1A31041160FA" |
"AE2C6295A804CBFF_99496D7268F90541_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC12CC(CC)(C1)CO2" | 21 | "2ABD1A31041160FA" |
"73D2AAA286D76988_9CC5C16CD23552AE_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1(N)CCCCCC1" | 21 | "2ABD1A31041160FA" |
"9286EA969DE5155D_D288731F709C6842_6031_UN" | "COC(=O)N(C)CCCC(=O)OCCN1CCCOCC1" | 21 | "2ABD1A31041160FA" |
"2E81908DFCCA9E75_84EB0BA458C7CB52_6031_UN" | "COC(=O)N(C)CCCC(=O)OCCC1(N)CCSCC1" | 21 | "2ABD1A31041160FA" |
"25EFCD8053300155_45D4973F8BB07CB2_6031_UN" | "COC(=O)N(C)CCCC(=O)OC[C@@H]1CC[C@@H](CN)CC1" | 21 | "2ABD1A31041160FA" |
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