product_name stringlengths 43 43 | product_smiles stringlengths 23 83 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
"86CED04C895708F3_54FB304E3D3758B3_6031_UN" | "CN(CCC#C)CC(=O)OCC1CC(C)(C)OC(C1)(C)C" | 21 | "599D759A643E7E14" |
"A55AAD14F9772BEB_986EC79B0DCE4DEB_6031_UN" | "CN(CCC#C)CC(=O)OC1=C(CC)N(C=CC1=O)CC" | 21 | "599D759A643E7E14" |
"B4CE0E8C290753BF_0B0698EDEC242C7C_6031_UN" | "CN(CCC#C)CC(=O)OCC(COC(C)=O)OC(=O)C" | 21 | "599D759A643E7E14" |
"CF565AA60C7085B9_B1B3132C671AFFBD_6031_UN" | "CN(CCC#C)CC(=O)OCCC(C1=CC=C(C)C=C1)N" | 21 | "599D759A643E7E14" |
"899ACA495D002528_CF18C8FB93E5305E_6031_UN" | "CN(CCC#C)CC(=O)OC[C@@H]1C[C@@H](CC[C@H]1C(C)C)C" | 21 | "599D759A643E7E14" |
"760EB1DC23CEF9C3_D58353EBC33250D7_6031_UN" | "CN(CCC#C)CC(=O)OCC1NCC2(C1)CCOCC2" | 21 | "599D759A643E7E14" |
"288C0DEC98127238_B345A3A57FB1B70F_6031_UN" | "CN(CCC#C)CC(=O)OCC1(CN)CC2CCC1CC2" | 21 | "599D759A643E7E14" |
"006131FA189BEF2F_DFE99DDF62C5C69C_6031_UN" | "CN(CCC#C)CC(=O)OCC1=CN(C(OC)=O)CCC1" | 21 | "599D759A643E7E14" |
"39561DD92B332332_62E618B53CA6640A_6031_UN" | "CN(CCC#C)CC(=O)OCCNCC1=CC(=CN=C1)Br" | 21 | "599D759A643E7E14" |
"95EECED3841C7C2D_19CF0149F813762C_6031_UN" | "CN(CCC#C)CC(=O)OC[C@H]1[C@@H](CNC1)C2=CSC=C2" | 21 | "599D759A643E7E14" |
"800512602402A273_F062209DAFF4FE4B_6031_UN" | "CN(CCC#C)CC(=O)OCC12CCC(CC1)(C#C)CC2" | 21 | "599D759A643E7E14" |
"EE5D7821B058AF24_B88DF42BA9AB382C_6031_UN" | "CN(CCC#C)CC(=O)OCC2=NC1=C(C(=CC=C1)Cl)[NH]2" | 21 | "599D759A643E7E14" |
"C8FF6E61C0B53D9B_763F64D390661E6E_6031_UN" | "CN(CCC#C)CC(=O)OCC1=C(CCC)[N](N=N1)CC" | 21 | "599D759A643E7E14" |
"1C70F8426D145093_849FDBA635144D24_6031_UN" | "CN(CCC#C)CC(=O)OCC1=NC(=CS1)CC(OC)=O" | 21 | "599D759A643E7E14" |
"50B76C7EA6657DEC_ED8BBF5A0A4CFC88_6031_UN" | "CN(CCC#C)CC(=O)OCC1=CN=C[N]1CC(F)(F)F" | 21 | "599D759A643E7E14" |
"6D69469C640BF384_B8BF76B9888A1A0D_6031_UN" | "CN(CCC#C)CC(=O)OCC(CN)CC1=CC=NC=C1" | 21 | "599D759A643E7E14" |
"73D2DD25B34867DB_944CB1FEE7B15786_6031_UN" | "CN(CCC#C)CC(=O)OCC1ON=C(C(OCC)=O)C1" | 21 | "599D759A643E7E14" |
"BFF036634AA3875D_9BC48D1DD6C1B5AD_6031_UN" | "CN(CCC#C)CC(=O)OC[C@@]1(CCC[C@@H](N(C)C)C1)N" | 21 | "599D759A643E7E14" |
"BDF39007B9FDDAA9_78672E44BE8840E2_6031_UN" | "CN(CCC#C)CC(=O)OCC1=NC=C(C=C1)C(F)(F)F" | 21 | "599D759A643E7E14" |
"E1C1B127C1237EF2_52FB55489611C9FF_6031_UN" | "CN(CCC#C)CC(=O)OCCC2=C[N]1CCCCC1=N2" | 21 | "599D759A643E7E14" |
"AA8B1695C3AF996A_6C8008AE9E65720F_6031_UN" | "CN(CCC#C)CC(=O)OCC(CC1=CC=CC(=C1)C)N" | 21 | "599D759A643E7E14" |
"472D87192215D7D6_D7E0D00DB3A4CDFB_6031_UN" | "CN(CCC#C)CC(=O)OCC1=CC=CC(=C1)C(C)(C)C" | 21 | "599D759A643E7E14" |
"A913968C354BE3F5_B1832EEFF54FD979_6031_UN" | "CN(CCC#C)CC(=O)OCC1(CC1)C2=C(C=CC=C2)Br" | 21 | "599D759A643E7E14" |
"FFF71BD58EB0703A_61EBA5975826275D_6031_UN" | "CN(CCC#C)CC(=O)OCCC1=C[NH]C2=C1C=CC=N2" | 21 | "599D759A643E7E14" |
"112B001166167BBE_D65DD96D4E8B7A9A_6031_UN" | "CN(CCC#C)CC(=O)OCC1=CC(=C(C=C1)[N](=O)=O)F" | 21 | "599D759A643E7E14" |
"70A55D0368BF83C2_D6E84BC4DBFE82C2_6031_UN" | "CN(CCC#C)CC(=O)OCCC(F)(F)C(F)(F)C(F)F" | 21 | "599D759A643E7E14" |
"6A7FEABECBDAA341_3B8A9D45EFDE9C64_6031_UN" | "CN(CCC#C)CC(=O)OCC1(CC=CCO1)C(F)(F)F" | 21 | "599D759A643E7E14" |
"77C3F8741FAB6D78_53056E8301D2E5EF_6031_UN" | "CN(CCC#C)CC(=O)OCC1=N[NH]C2=C1C=C(C=C2)Cl" | 21 | "599D759A643E7E14" |
"2CA06B07ECCCB679_C9F0C707E5FBD484_6031_UN" | "CN(CCC#C)CC(=O)OC[C@]1(C)COC[C@@H]2CCCN12" | 21 | "599D759A643E7E14" |
"6DA378FE087283A1_1095AD307746FEED_6031_UN" | "CN(CCC#C)CC(=O)OCC(CN)(F)C1=CC=CC=C1" | 21 | "599D759A643E7E14" |
"42B33FC7D31F9F07_F361023E1B835004_6031_UN" | "CN(CCC#C)CC(=O)OCC2=C[N]1C(=CC=CC1=N2)Cl" | 21 | "599D759A643E7E14" |
"BDAEC18725AF94C3_295C81315577B036_6031_UN" | "CN(CCC#C)CC(=O)OCC1=C(OCC)C=C(C=C1)Cl" | 21 | "599D759A643E7E14" |
"E7D68815D083887E_2EF409DD33718868_6031_UN" | "CN(CCC#C)CC(=O)OCCC(C1=C(C)C=CC=C1)N" | 21 | "599D759A643E7E14" |
"519CA765C970C6CB_0A5A5C336A25751C_6031_UN" | "CN(CCC#C)CC(=O)OCCC1=CSC2=C1C=CC=C2" | 21 | "599D759A643E7E14" |
"ABAB0F593378CEA1_5DA13553B513941E_6031_UN" | "CN(CCC#C)CC(=O)OCCC(N)C1=C(C=CC=C1)Cl" | 21 | "599D759A643E7E14" |
"53C4EE489F423DA4_4632439C17A1D990_6031_UN" | "CN(CCC#C)CC(=O)OCCC(N)C1=CC(=CC=C1)F" | 21 | "599D759A643E7E14" |
"2B5971897F5BC257_94FCDDDFD68964B8_6031_UN" | "CN(CCC#C)CC(=O)OCC(CN)C1=CC=C(C=C1)Br" | 21 | "599D759A643E7E14" |
"72FFBA74087DD1C7_106E45197434B993_6031_UN" | "CN(CCC#C)CC(=O)OCC1CCC(CC1)C(F)(F)F" | 21 | "599D759A643E7E14" |
"5056605D71D2B9CD_9AE80C66B8E3A410_6031_UN" | "CN(CCC#C)CC(=O)OCC1COCCC1(OC)OC" | 21 | "599D759A643E7E14" |
"A2CF16CDFE7FAAAF_AB88D9777073B3E8_6031_UN" | "CN(CCC#C)CC(=O)OCC1=NOC2=C1CCCCC2" | 21 | "599D759A643E7E14" |
"D8A0B1F4C8A65889_CEE8B2A2740304BC_6031_UN" | "CN(CCC#C)CC(=O)OCC1(C2(C1)CCNCC2)C#N" | 21 | "599D759A643E7E14" |
"6924F474697E9912_5016BBC2A61ED88A_6031_UN" | "CN(CCC#C)CC(=O)OCC1C2(CNC1)CCOCC2" | 21 | "599D759A643E7E14" |
"458243AF330B953E_9313F19C5CBC4BD2_6031_DP" | "CN(CCC#C)CC(=O)OCC1=CC=CC2=C1CCNC2" | 21 | "599D759A643E7E14" |
"E46455E85943EE4D_9E6B53C0CE83D2F1_6031_UN" | "CN(CCC#C)CC(=O)OCC2=N[N]1CCCNCC1=C2" | 21 | "599D759A643E7E14" |
"D8A0B1F4C8A65889_284CACE67350BFBF_6031_DP" | "CN(CCC#C)CC(=O)OCC1(CC12CCNCC2)C#N" | 21 | "599D759A643E7E14" |
"131149DD6D487A5A_1589B965F10A08B0_6031_UN" | "CN(CCC#C)CC(=O)OCC2=CC1=C(N=C(N)O1)C=C2" | 21 | "599D759A643E7E14" |
"C80383CEC17F5AB9_12B2258A0BC7384D_6031_UN" | "CN(CCC#C)CC(=O)OCCOCCN1CCNCC1" | 21 | "599D759A643E7E14" |
"4A12CD6A39DA64CE_4BFDF58EFFCE0297_6031_UN" | "CN(CCC#C)CC(=O)OCCCN(CC(N(C)C)=O)C" | 21 | "599D759A643E7E14" |
"3B045ED3BB33BD30_F63D6326D1B06403_6031_UN" | "CN(CCC#C)CC(=O)OCCN(CCCC)CCCC" | 21 | "599D759A643E7E14" |
"98C54BBE221CBEAF_4604A49B28F68D9B_6031_UN" | "CN(CCC#C)CC(=O)OCC(CN)C1=CC(=CC=C1)Br" | 21 | "599D759A643E7E14" |
"872752468BF08A05_E2D9524E0D6FAF9F_6031_UN" | "CN(CCC#C)CC(=O)OCCC1=NN=C2[N]1CCNC2" | 21 | "599D759A643E7E14" |
"E7EE1449C6B8B701_661C649469779602_6031_UN" | "CN(CCC#C)CC(=O)OCCC1(COC(C)(C)OC1)C" | 21 | "599D759A643E7E14" |
"6DC9BB387B288661_AC61EF1D14690130_6031_UN" | "CN(CCC#C)CC(=O)OCC1CC2(CN1)CCCCC2" | 21 | "599D759A643E7E14" |
"30C85ED3865C6846_6EF30CF5087C20D0_6031_UN" | "CN(CCC#C)CC(=O)OCC1=CC2=C(C=C1)CCOC2" | 21 | "599D759A643E7E14" |
"4CD97F6807D2940C_BD50D0F3F92A39D4_6031_UN" | "CN(CCC#C)CC(=O)OCC1=CC=N[N]1CC(F)(F)F" | 21 | "599D759A643E7E14" |
"606A3692F55DFB60_B82BDE32B22593CF_6031_UN" | "CN(CCC#C)CC(=O)OCC1=C(C=CC=C1)C2CCC2" | 21 | "599D759A643E7E14" |
"EF57736DD031E3E4_38FD07948DB11DAA_6031_UN" | "CN(CCC#C)CC(=O)OC[C@]12CNC[C@H]1CN(C)CC2" | 21 | "599D759A643E7E14" |
"C5F00D743ECE0661_E0063DF80DDE0B50_6031_UN" | "CN(CCC#C)CC(=O)OC1=C(N(CCC)C=CC1=O)C" | 21 | "599D759A643E7E14" |
"C8782AD6F9066DBA_B70CE5C3277F7AD0_6031_UN" | "CN(CCC#C)CC(=O)OCC(C)(C(F)(F)F)C(F)(F)F" | 21 | "599D759A643E7E14" |
"0A255713994E2484_A4EDBDBF9FD38AD5_6031_UN" | "CN(CCC#C)CC(=O)OCC1(CC(C)C)CCCCC1" | 21 | "599D759A643E7E14" |
"F16AFA96BE4099A2_1286D5572D15153A_6031_UN" | "CN(CCC#C)CC(=O)OCC1=CC=CC2=C1OC(=N2)C" | 21 | "599D759A643E7E14" |
"7F96DA46679A1FCF_B05B28FA7A378355_6031_UN" | "CN(CCC#C)CC(=O)OCC1(CN(C)C)CCCCC1" | 21 | "599D759A643E7E14" |
"C4504600FE74869A_7073E2E6198E4EDE_6031_UN" | "CN(CCC#C)CC(=O)OCC(N(CCC)CCC)(C)C" | 21 | "599D759A643E7E14" |
"4F73DFB39CABA4B6_C680240E927D2ED2_6031_UN" | "CN(CCC#C)CC(=O)OC[C@@H]1C[C@H](C(C)(C)C)CNC1" | 21 | "599D759A643E7E14" |
"6FA268384B7D1EF5_B369FA6B10FC127A_6031_UN" | "CN(CCC#C)CC(=O)OCC1=NC=C(C=C1)OCCF" | 21 | "599D759A643E7E14" |
"46C5E553AF338F71_807DAF4E2E9B4EDC_6031_UN" | "CN(CCC#C)CC(=O)OCC1(CCCCC1)C(F)(F)F" | 21 | "599D759A643E7E14" |
"F68CBBBCB3D1C891_E5DF2FE2DC9B9006_6031_UN" | "CN(CCC#C)CC(=O)OCC1CCN(CC1)C(=O)C=C" | 21 | "599D759A643E7E14" |
"4395C1320B46225B_3F7E6F34575CBD5C_6031_UN" | "CN(CCC#C)CC(=O)OCC(CN(CC(C)C)C)(C)C" | 21 | "599D759A643E7E14" |
"9CF2A64A618C7FBB_1F97EC96C6D6B140_6031_UN" | "CN(CCC#C)CC(=O)OCC23CC1CC(CC(C1)O2)C3" | 21 | "599D759A643E7E14" |
"877564A37749913B_416ECDB1A9C838F9_6031_UN" | "CN(CCC#C)CC(=O)OCC1=CC(=NO1)C(N(C)C)=O" | 21 | "599D759A643E7E14" |
"1E577C1DFB219F6E_AAADF002839D720A_6031_DP" | "CN(CCC#C)CC(=O)OC[C@@]12CCN(C)C[C@H]1CNC2" | 21 | "599D759A643E7E14" |
"149247595391BB29_A04F79B3E3299AD2_6031_UN" | "CN(CCC#C)CC(=O)OCC1(CCCC1)C2=N[NH]C=C2" | 21 | "599D759A643E7E14" |
"F6271CB56BB6F251_49DBA17810639AE7_6031_UN" | "CN(CCC#C)CC(=O)OC[C@H]2CC1=C(C=CC=C1)CN2" | 21 | "599D759A643E7E14" |
"0185B90ED3870620_A6EB1C98C64C9142_6031_UN" | "CN(CCC#C)CC(=O)OCC1=CC=C(CC(C)C)C=C1" | 21 | "599D759A643E7E14" |
"4A2AC7356BF66055_3D54DD624C4216C5_6031_UN" | "CN(CCC#C)CC(=O)OCC12CC(CN)(OC1)CCC2" | 21 | "599D759A643E7E14" |
"85F41964AED90971_3C4C77949109A97E_6031_UN" | "CN(CCC#C)CC(=O)OC[C@@H]1CC=CC[C@H]1C(F)(F)F" | 21 | "599D759A643E7E14" |
"FD1480F69E8F3137_FD6ADB19C39E4FC1_6031_UN" | "CN(CCC#C)CC(=O)OCC1CCCCC1C(F)(F)F" | 21 | "599D759A643E7E14" |
"FE14F447CECE6CF9_8C6A4628C419FC35_6031_UN" | "CN(CCC#C)CC(=O)OCC1=CC=CC(=C1)SCCC" | 21 | "599D759A643E7E14" |
"996245637182F028_C2849034DABD6B5F_6031_UN" | "CN(CCC#C)CC(=O)OCC2(CCOC)CC1OC1C2" | 21 | "599D759A643E7E14" |
"9889C90A51CA5623_BD4B044183820D66_6031_DP" | "CN(CCC#C)CC(=O)OCC23OC1(CNC1)C(C2)(N)C3" | 21 | "599D759A643E7E14" |
"ABBB04AA3B609439_11AD9810451A3379_6031_UN" | "CN(CCC#C)CC(=O)OC[CH]2CC[C]1(C[CH](N)C1)CC2" | 21 | "599D759A643E7E14" |
"56E6B22ACBFC665C_7B472515D4340A49_6031_UN" | "CN(CCC#C)CC(=O)OCC1=CC=C(C(CN)N)C=C1" | 21 | "599D759A643E7E14" |
"A4302192B4672018_7974221ECBC9E6BC_6031_UN" | "CN(CCC#C)CC(=O)OCCC(C1=CN=C[N]1C)CN" | 21 | "599D759A643E7E14" |
"FAB449D0B4D4ACFB_7346E8B47788F1C9_6031_DP" | "CN(CCC#C)CC(=O)OC[C@@]12CCCN[C@H]1CCCC2" | 21 | "599D759A643E7E14" |
"960806D8DEBDB0BA_1A1EDBD167656C0D_6031_UN" | "CN(CCC#C)CC(=O)OCC1=CC=CC2=C1N=N[N]2C" | 21 | "599D759A643E7E14" |
"36F6EB8A33B2841E_E85BD9292315B4B3_6031_UN" | "CN(CCC#C)CC(=O)OCC1=N[N](C)C2=C1CCNC2" | 21 | "599D759A643E7E14" |
"89094FB7B5C8DB1B_5A05A9971C0165C5_6031_UN" | "CN(CCC#C)CC(=O)OCC1=CC=CC(=N1)C(C)(F)F" | 21 | "599D759A643E7E14" |
"1728D5E5953F3D44_BD4FE77256947469_6031_UN" | "CN(CCC#C)CC(=O)OCC1CCC(C(C)(C)C)CN1" | 21 | "599D759A643E7E14" |
"2DD34E55D992A3AA_27B045EFBCFF6279_6031_DP" | "CN(CCC#C)CC(=O)OCCC1(N)CCC(F)(F)CC1" | 21 | "599D759A643E7E14" |
"33E689B5BDC3C03C_290E4678E8EBA173_6031_UN" | "CN(CCC#C)CC(=O)OCC12CCC(CN)(CC1)CO2" | 21 | "599D759A643E7E14" |
"E84A93EA3D2DCF81_FBC9B20C1E1BCE0F_6031_UN" | "CN(CCC#C)CC(=O)OCC1=N[N](C)C2=C1CNCC2" | 21 | "599D759A643E7E14" |
"A65E6526A0424F38_F0CBC55C0CB29422_6031_UN" | "CN(CCC#C)CC(=O)OCC12CC(N)(C1)C3(O2)CCC3" | 21 | "599D759A643E7E14" |
"4994F5C0974BB68E_4B0DECC78364B8E2_6031_UN" | "CN(CCC#C)CC(=O)OCC1=CC2=C(C=C1)OC(=N2)S" | 21 | "599D759A643E7E14" |
"32743D24B0BF654B_A78ACAA0D58234F2_6031_UN" | "CN(CCC#C)CC(=O)OCC2C[N]1N=CC=C1CNC2" | 21 | "599D759A643E7E14" |
"8A84865D32215F55_F8BD5F8140C2CCB9_6031_UN" | "CN(CCC#C)CC(=O)OCC12CC(N)(C1)C3(O2)COC3" | 21 | "599D759A643E7E14" |
"2E85862CAD6CE2E1_0A1CAEA29B517646_6031_UN" | "CN(CCC#C)CC(=O)OCC1=NN=C(OC(C)C)C=C1" | 21 | "599D759A643E7E14" |
"FDE3C0B7B6E93921_A74210D9F94CD56F_6031_UN" | "CN(CCC#C)CC(=O)OCC1CNCC(O1)C(F)(F)F" | 21 | "599D759A643E7E14" |
"1D4B0105F7B09924_35F0E71EBDADE483_6031_UN" | "CN(CCC#C)CC(=O)OCC1=C2C(=CC=C1)NCCO2" | 21 | "599D759A643E7E14" |
"77774D79CAAEB692_9FF38C97452992DB_6031_UN" | "CN(CCC#C)CC(=O)OCCN1C(N=C(C)C=C1C)=O" | 21 | "599D759A643E7E14" |
"4CB51C79FA4C473D_7629DF85766D8FBB_6031_UN" | "CN(CCC#C)CC(=O)OCC1(CCCCO1)C(F)(F)F" | 21 | "599D759A643E7E14" |
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