product_name stringlengths 43 43 | product_smiles stringlengths 23 83 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
"14C39B4101A3906A_C13003B4E8F3241F_6031_DP" | "COCCNCCC(=O)OCC1=CC=CC2=C1CCNC2" | 21 | "0BBE87B2D07111D9" |
"8F408D5E1772CA57_CC48A1E87ACCBD3C_6031_UN" | "COCCNCCC(=O)OCC2=N[N]1CCCNCC1=C2" | 21 | "0BBE87B2D07111D9" |
"7612548A06431A45_7A6F5ECEC71FD072_6031_DP" | "COCCNCCC(=O)OCC1(CC12CCNCC2)C#N" | 21 | "0BBE87B2D07111D9" |
"6A88F59EC0000330_47AA4B4D4545677D_6031_UN" | "COCCNCCC(=O)OCC2=CC1=C(N=C(N)O1)C=C2" | 21 | "0BBE87B2D07111D9" |
"EA420B3C9946EA3F_4091D7A2BF885780_6031_UN" | "COCCNCCC(=O)OCCOCCN1CCNCC1" | 21 | "0BBE87B2D07111D9" |
"B8069094C7F29183_19DE07A64B816D5A_6031_UN" | "COCCNCCC(=O)OCCCN(CC(N(C)C)=O)C" | 21 | "0BBE87B2D07111D9" |
"931A2CB4196944DF_A41E910E65FF0BCE_6031_UN" | "COCCNCCC(=O)OCCN(CCCC)CCCC" | 21 | "0BBE87B2D07111D9" |
"88FB221354AB905D_142756B39CB9E256_6031_UN" | "COCCNCCC(=O)OCC(CN)C1=CC(=CC=C1)Br" | 21 | "0BBE87B2D07111D9" |
"B3B40A2E8D95639B_B0FAA066B920C052_6031_UN" | "COCCNCCC(=O)OCCC1=NN=C2[N]1CCNC2" | 21 | "0BBE87B2D07111D9" |
"1B9870CBFA1BE06E_343F96BCDD38F9CF_6031_UN" | "COCCNCCC(=O)OCCC1(COC(C)(C)OC1)C" | 21 | "0BBE87B2D07111D9" |
"2D630236DF4F9914_FE421D35A0266EFD_6031_UN" | "COCCNCCC(=O)OCC1CC2(CN1)CCCCC2" | 21 | "0BBE87B2D07111D9" |
"405A9214FF935396_3CD0FEDDBC334F1D_6031_UN" | "COCCNCCC(=O)OCC1=CC2=C(C=C1)CCOC2" | 21 | "0BBE87B2D07111D9" |
"8A223BC312F7A124_EF7322DB4D655619_6031_UN" | "COCCNCCC(=O)OCC1=CC=N[N]1CC(F)(F)F" | 21 | "0BBE87B2D07111D9" |
"240DCA770C3285BA_EA082C1A066AFC02_6031_UN" | "COCCNCCC(=O)OCC1=C(C=CC=C1)C2CCC2" | 21 | "0BBE87B2D07111D9" |
"2C5CA4449D07CB89_6ADEF5BC39FE7267_6031_UN" | "COCCNCCC(=O)OC[C@]12CNC[C@H]1CN(C)CC2" | 21 | "0BBE87B2D07111D9" |
"BD69D16513AE757D_B225CFD0B991649D_6031_UN" | "COCCNCCC(=O)OC1=C(N(CCC)C=CC1=O)C" | 21 | "0BBE87B2D07111D9" |
"A6E1E20723A8454E_E52F17EB9330151D_6031_UN" | "COCCNCCC(=O)OCC(C)(C(F)(F)F)C(F)(F)F" | 21 | "0BBE87B2D07111D9" |
"EEB0F56C60FCF83C_F6CE4F972B9CE518_6031_UN" | "COCCNCCC(=O)OCC1(CC(C)C)CCCCC1" | 21 | "0BBE87B2D07111D9" |
"CE2EF9F71096EB73_40A5277F995A7AF7_6031_UN" | "COCCNCCC(=O)OCC1=CC=CC2=C1OC(=N2)C" | 21 | "0BBE87B2D07111D9" |
"06AF6E2D847E0561_E278DAD2CE78EC98_6031_UN" | "COCCNCCC(=O)OCC1(CN(C)C)CCCCC1" | 21 | "0BBE87B2D07111D9" |
"CC409C1E1E2E7711_225010CEADC12113_6031_UN" | "COCCNCCC(=O)OCC(N(CCC)CCC)(C)C" | 21 | "0BBE87B2D07111D9" |
"C2823DD8CECCCDC9_94A3D6262632411F_6031_UN" | "COCCNCCC(=O)OC[C@@H]1C[C@H](C(C)(C)C)CNC1" | 21 | "0BBE87B2D07111D9" |
"B8AC6F98F3A2FFA6_E14A0843A4B37DB7_6031_UN" | "COCCNCCC(=O)OCC1=NC=C(C=C1)OCCF" | 21 | "0BBE87B2D07111D9" |
"1BBC5CEE0362C698_D25E5D669AD42111_6031_UN" | "COCCNCCC(=O)OCC1(CCCCC1)C(F)(F)F" | 21 | "0BBE87B2D07111D9" |
"E762CDE02012EB64_B7FCDDCA68D4FFCB_6031_UN" | "COCCNCCC(=O)OCC1CCN(CC1)C(=O)C=C" | 21 | "0BBE87B2D07111D9" |
"CD00F6C22A3DDA1D_6D5D9D1CE313D291_6031_UN" | "COCCNCCC(=O)OCC(CN(CC(C)C)C)(C)C" | 21 | "0BBE87B2D07111D9" |
"03AC78F70802B2A1_4DB41EBE7299DE8D_6031_UN" | "COCCNCCC(=O)OCC23CC1CC(CC(C1)O2)C3" | 21 | "0BBE87B2D07111D9" |
"38B25144C3479166_134D3F991D875734_6031_UN" | "COCCNCCC(=O)OCC1=CC(=NO1)C(N(C)C)=O" | 21 | "0BBE87B2D07111D9" |
"278C43D3FBEF5A0B_F88E022A37D21DC7_6031_DP" | "COCCNCCC(=O)OC[C@@]12CCN(C)C[C@H]1CNC2" | 21 | "0BBE87B2D07111D9" |
"8484B19CAA65B7AF_F26C8B9B5766F51F_6031_UN" | "COCCNCCC(=O)OCC1(CCCC1)C2=N[NH]C=C2" | 21 | "0BBE87B2D07111D9" |
"49EE17D8FEBDF263_1BF85350A42CF52A_6031_UN" | "COCCNCCC(=O)OC[C@H]2CC1=C(C=CC=C1)CN2" | 21 | "0BBE87B2D07111D9" |
"E86442FB174A53B2_F4C8EEB07203FE8F_6031_UN" | "COCCNCCC(=O)OCC1=CC=C(CC(C)C)C=C1" | 21 | "0BBE87B2D07111D9" |
"0E264568F01753E0_6F772F4AF80D7908_6031_UN" | "COCCNCCC(=O)OCC12CC(CN)(OC1)CCC2" | 21 | "0BBE87B2D07111D9" |
"37A33350D02510C0_6E6F85BC2546C6B3_6031_UN" | "COCCNCCC(=O)OC[C@@H]1CC=CC[C@H]1C(F)(F)F" | 21 | "0BBE87B2D07111D9" |
"814C164B4FB5E21E_AF49293177D1200C_6031_UN" | "COCCNCCC(=O)OCC1CCCCC1C(F)(F)F" | 21 | "0BBE87B2D07111D9" |
"6D812DE30B85BAD3_DE49B400705693F8_6031_UN" | "COCCNCCC(=O)OCC1=CC=CC(=C1)SCCC" | 21 | "0BBE87B2D07111D9" |
"A4C87AB94023C1E8_90A7621C6EF20492_6031_UN" | "COCCNCCC(=O)OCC2(CCOC)CC1OC1C2" | 21 | "0BBE87B2D07111D9" |
"FC4488F09FD8DC3D_EF68F66937CD62AB_6031_DP" | "COCCNCCC(=O)OCC23OC1(CNC1)C(C2)(N)C3" | 21 | "0BBE87B2D07111D9" |
"EFB3CCEF87DE4ACB_438E6A38F1555CB4_6031_UN" | "COCCNCCC(=O)OC[CH]2CC[C]1(C[CH](N)C1)CC2" | 21 | "0BBE87B2D07111D9" |
"A5D3AF121AFC4E8B_2964D73D607B6584_6031_UN" | "COCCNCCC(=O)OCC1=CC=C(C(CN)N)C=C1" | 21 | "0BBE87B2D07111D9" |
"ECD8A0647BB1AD8E_2B57D0367F868971_6031_UN" | "COCCNCCC(=O)OCCC(C1=CN=C[N]1C)CN" | 21 | "0BBE87B2D07111D9" |
"2A806A80B15D1F0F_21651A9CC3C79E04_6031_DP" | "COCCNCCC(=O)OC[C@@]12CCCN[C@H]1CCCC2" | 21 | "0BBE87B2D07111D9" |
"FFB075034203293B_483D29F9D32A03C0_6031_UN" | "COCCNCCC(=O)OCC1=CC=CC2=C1N=N[N]2C" | 21 | "0BBE87B2D07111D9" |
"9ED20E20322016D4_BA782B01975ADB7E_6031_UN" | "COCCNCCC(=O)OCC1=N[N](C)C2=C1CCNC2" | 21 | "0BBE87B2D07111D9" |
"E840B6BE8B8BE945_08265BBFA84E0A08_6031_UN" | "COCCNCCC(=O)OCC1=CC=CC(=N1)C(C)(F)F" | 21 | "0BBE87B2D07111D9" |
"181DC553F6677D6A_EF6C155AE2DB1BA4_6031_UN" | "COCCNCCC(=O)OCC1CCC(C(C)(C)C)CN1" | 21 | "0BBE87B2D07111D9" |
"FBF478392DD87B8A_7593B7C708B00DB4_6031_DP" | "COCCNCCC(=O)OCCC1(N)CCC(F)(F)CC1" | 21 | "0BBE87B2D07111D9" |
"3A6CBFEF1DC32323_7B2DB4505CA4CEBE_6031_UN" | "COCCNCCC(=O)OCC12CCC(CN)(CC1)CO2" | 21 | "0BBE87B2D07111D9" |
"B46239D2121216CC_A9EA4024AA54A1C2_6031_UN" | "COCCNCCC(=O)OCC1=N[N](C)C2=C1CNCC2" | 21 | "0BBE87B2D07111D9" |
"B7E59DDFE5AECB34_A2E83774B8FDFBEF_6031_UN" | "COCCNCCC(=O)OCC12CC(N)(C1)C3(O2)CCC3" | 21 | "0BBE87B2D07111D9" |
"4079D90CF0463D6D_192E1EEF372BD72F_6031_UN" | "COCCNCCC(=O)OCC1=CC2=C(C=C1)OC(=N2)S" | 21 | "0BBE87B2D07111D9" |
"75EEDADCDB48F597_F5A9388861CD5B3F_6031_UN" | "COCCNCCC(=O)OCC2C[N]1N=CC=C1CNC2" | 21 | "0BBE87B2D07111D9" |
"9B2F510239712D6E_AA9EADA9F48DA374_6031_UN" | "COCCNCCC(=O)OCC12CC(N)(C1)C3(O2)COC3" | 21 | "0BBE87B2D07111D9" |
"828EBA3607993BB5_583F5C8A2F1E198B_6031_UN" | "COCCNCCC(=O)OCC1=NN=C(OC(C)C)C=C1" | 21 | "0BBE87B2D07111D9" |
"68FAD7EA0967284A_F561E2F14D03BAA2_6031_UN" | "COCCNCCC(=O)OCC1CNCC(O1)C(F)(F)F" | 21 | "0BBE87B2D07111D9" |
"22A2E2212943DE61_67D3153609E28B4E_6031_UN" | "COCCNCCC(=O)OCC1=C2C(=CC=C1)NCCO2" | 21 | "0BBE87B2D07111D9" |
"A58A9A4DD15516E0_CDD07EBFF166FD16_6031_UN" | "COCCNCCC(=O)OCCN1C(N=C(C)C=C1C)=O" | 21 | "0BBE87B2D07111D9" |
"7F5BD2264499C91E_240A2DADC222E076_6031_UN" | "COCCNCCC(=O)OCC1(CCCCO1)C(F)(F)F" | 21 | "0BBE87B2D07111D9" |
"9D3BEE06FC1615CE_48E27ACFB4E7F30D_6031_DP" | "COCCNCCC(=O)OCC1(CC12CCNCC2)CN" | 21 | "0BBE87B2D07111D9" |
"2A806A80B15D1F0F_6F6A4A5EC26CA290_6031_UN" | "COCCNCCC(=O)OC[C@]12CCCC[C@@H]1NCCC2" | 21 | "0BBE87B2D07111D9" |
"0E02A83F37560615_2D55EF00B65B534E_6031_UN" | "COCCNCCC(=O)OCC1=C([N](C)N=C1)C(F)(F)F" | 21 | "0BBE87B2D07111D9" |
"08DFB06448D06956_AF911AC4E0CAAAFD_6031_UN" | "COCCNCCC(=O)OCC1=NOC(=C1)C2CCCC2" | 21 | "0BBE87B2D07111D9" |
"F1E79DA2E85CFC24_24D215D6D34DCA8E_6031_UN" | "COCCNCCC(=O)OCC1=C(C=C(OC)C=C1Cl)Cl" | 21 | "0BBE87B2D07111D9" |
"AF8E5C2CA51D161B_3E80621B1B57D188_6031_UN" | "COCCNCCC(=O)OC[C@]1(COC[C@@H](C)N1C)CN" | 21 | "0BBE87B2D07111D9" |
"72560462D11785E7_450D10857B036390_6031_UN" | "COCCNCCC(=O)OC[C@H]1[C@@H](N)C2=C(C1)C=CC=C2" | 21 | "0BBE87B2D07111D9" |
"F54982033F59F51B_9AC5639F1C2B6780_6031_UN" | "COCCNCCC(=O)OCC1(CCOCC1)C(F)(F)F" | 21 | "0BBE87B2D07111D9" |
"FC6E4916A7CAEA42_A9AAA759B4415400_6031_UN" | "COCCNCCC(=O)OCC1=NC2=C(C=C1)OCCN2" | 21 | "0BBE87B2D07111D9" |
"E4B7B10A1C310AAA_B3DB9A499D34E724_6031_UN" | "COCCNCCC(=O)OCC1NCC2(C1)CCSCC2" | 21 | "0BBE87B2D07111D9" |
"7AB83885CD1B3E22_06E9B66405116C1A_6031_UN" | "COCCNCCC(=O)OCC1CNCCC12CN(C)C2" | 21 | "0BBE87B2D07111D9" |
"35BC01D09D61050E_1F09AED952610A83_6031_UN" | "COCCNCCC(=O)OC[C@H]1[C@@H](CN1)C2=CC=CC=C2" | 21 | "0BBE87B2D07111D9" |
"A37EDECD2B14ECD6_C012BCC00B8D0246_6031_UN" | "COCCNCCC(=O)OCC2CCN(CC1CC1)CC2" | 21 | "0BBE87B2D07111D9" |
"19B916EBCBC0DAB6_E2CF333A5D08777D_6031_UN" | "COCCNCCC(=O)OCCNCC1=CC=C(C=C1)F" | 21 | "0BBE87B2D07111D9" |
"383A253783138526_2B812257FFAF1F11_6031_UN" | "COCCNCCC(=O)OCC1(C(OC)=O)CC=CCO1" | 21 | "0BBE87B2D07111D9" |
"6C782DC503E560B4_AFD5B7A086F03DB9_6031_UN" | "COCCNCCC(=O)OCC1=CN=C(C=C1)C(F)(F)F" | 21 | "0BBE87B2D07111D9" |
"7C73F3833B790329_982F13571FA235EB_6031_UN" | "COCCNCCC(=O)OCC1(C)CNC2=C1C=CC=C2" | 21 | "0BBE87B2D07111D9" |
"B0768E911D727A88_93000E5978E4A98C_6031_UN" | "COCCNCCC(=O)OCCCNC(=O)N1CCCC1" | 21 | "0BBE87B2D07111D9" |
"88115549EB88C0DE_7A1DA0FA60BA3CCC_6031_UN" | "COCCNCCC(=O)OCC2(C1=CC=C(N)C=C1)CC2" | 21 | "0BBE87B2D07111D9" |
"E8FFC8DC3F322B72_500D7DBB0730522E_6031_UN" | "COCCNCCC(=O)OCC1CNC2(C1)CCOCC2" | 21 | "0BBE87B2D07111D9" |
"31BDE8BD6120AF05_5C976CE85EE9AE1E_6031_UN" | "COCCNCCC(=O)OCC1=C(C=CC=C1)OC(F)F" | 21 | "0BBE87B2D07111D9" |
"6E1E18BE16255FC4_881C09C165C3ED58_6031_DP" | "COCCNCCC(=O)OCC1(CC(OC)(C1)OC)CN" | 21 | "0BBE87B2D07111D9" |
"6113FFD904206E2C_8ACAC10932F542FE_6031_UN" | "COCCNCCC(=O)OCCNC(=O)N1CCCCC1" | 21 | "0BBE87B2D07111D9" |
"AA524D81FB85A23A_BB7174DEF7DED4F6_6031_UN" | "COCCNCCC(=O)OCCNC1=CC(=CC(=C1)Cl)Cl" | 21 | "0BBE87B2D07111D9" |
"E86225406C6DF6B6_D414B5903565B85F_6031_UN" | "COCCNCCC(=O)OCCCNC1CCCCCC1" | 21 | "0BBE87B2D07111D9" |
"943BBD066C5CC995_D8CAF7C01BC8DC01_6031_UN" | "COCCNCCC(=O)OCC1=CC2=C(C=C1)CCCN2" | 21 | "0BBE87B2D07111D9" |
"84229D87D7B7A221_A37F8236739AE7F5_6031_UN" | "COCCNCCC(=O)OCCC(CN)C1=CC=NC=C1" | 21 | "0BBE87B2D07111D9" |
"DBD7815A23AF6B80_2B43F18194D657CC_6031_UN" | "COCCNCCC(=O)OCC1=CC=CC(=C1)[S](C)(=N)=O" | 21 | "0BBE87B2D07111D9" |
"ABF915D62D8E4EAB_E1254359031BCBF1_6031_DP" | "COCCNCCC(=O)OCC1=CC2=C(C=C1)CNCC2" | 21 | "0BBE87B2D07111D9" |
"FBBEF1ECB891C314_2DB533BF188C8E46_6031_UN" | "COCCNCCC(=O)OCC1=NC(=C(C=C1C)C)OC" | 21 | "0BBE87B2D07111D9" |
"D5DCBDA25C9C30A7_1B0C030EDCC6309A_6031_UN" | "COCCNCCC(=O)OCC[N]1C(=CN=C1C)[N](=O)=O" | 21 | "0BBE87B2D07111D9" |
"EC11D6078A0F2EF5_A32648CFE7106ADD_6031_UN" | "COCCNCCC(=O)OCCCN1C[C@H](C)O[C@@H](C1)C" | 21 | "0BBE87B2D07111D9" |
"1E6DD76C40631583_56135A5EAEA01763_6031_UN" | "COCCNCCC(=O)OCC2C[N]1C=CN=C1CNC2" | 21 | "0BBE87B2D07111D9" |
"833B5EE78FD26B58_1DAB2B3A6C1377F3_6031_UN" | "COCCNCCC(=O)OCC1CC12CCC(F)(F)CC2" | 21 | "0BBE87B2D07111D9" |
"1987BCBA0880E078_32D426B843918DDF_6031_UN" | "COCCNCCC(=O)OC[C@@]1(C[C@H](C(OCC)=O)C1)F" | 21 | "0BBE87B2D07111D9" |
"3C58DDC7283C5B0D_44C319E3A8236910_6031_UN" | "COCCNCCC(=O)OC[C@]1(C[C@H](C(OCC)=O)C1)F" | 21 | "0BBE87B2D07111D9" |
"0B124524A45DA657_98675237191A5C99_6031_UN" | "COCCNCCC(=O)OCCNC1C2CCN(C1)CC2" | 21 | "0BBE87B2D07111D9" |
"02EDD2E7EDFC09A9_A5EB4DFE116F63F8_6031_UN" | "COCCNCCC(=O)OCC1C2=C(CNC1)C=CC=C2" | 21 | "0BBE87B2D07111D9" |
"A395E9258C172F54_02C72DCDA4229839_6031_UN" | "COCCNCCC(=O)OCC2CCC1COCCC1C2" | 21 | "0BBE87B2D07111D9" |
"070122AB65CA0D06_7A560C406BCB48B5_6031_UN" | "COCCNCCC(=O)OCCCO[Si](C(C)(C)C)(C)C" | 21 | "0BBE87B2D07111D9" |
"96D8D623E2A3F143_2304D930567D4D2B_6031_UN" | "COCCNCCC(=O)OC[C@@H](N)C1=CC(=CC(=C1)Cl)Br" | 21 | "0BBE87B2D07111D9" |
"179EF00448223D62_E919347FC536B15A_6031_UN" | "COCCNCCC(=O)OCC1=NC(=N[NH]1)C(OCC)=O" | 21 | "0BBE87B2D07111D9" |
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