product_name stringlengths 43 43 | product_smiles stringlengths 23 83 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
"728FAE7A5B3DBA37_4E1D8341701145F0_6031_UN" | "COCCNCCC(=O)OCCC(C1=CC=CC(=C1)C)N" | 21 | "0BBE87B2D07111D9" |
"319593902D1B11E1_F15AB2D2E5C5A0A0_6031_UN" | "COCCNCCC(=O)OCC1=CC(=CN=C1)C(F)(F)F" | 21 | "0BBE87B2D07111D9" |
"0B80A08805743FB8_2D9E3D228E33AB73_6031_UN" | "COCCNCCC(=O)OCC(CN)CC1=CC=CC=C1" | 21 | "0BBE87B2D07111D9" |
"077FE9F5315FB530_5A5CF0D0B24ECB94_6031_UN" | "COCCNCCC(=O)OCCN(CC)C1=CC=CC=C1" | 21 | "0BBE87B2D07111D9" |
"7DF33EFFCB519819_430E0C6A1AD6F72A_6031_UN" | "COCCNCCC(=O)OCC#CC1=C(C=C(C=C1)Cl)Cl" | 21 | "0BBE87B2D07111D9" |
"B1BEF6AB8D9B7F53_893417F3881A86F6_6031_UN" | "COCCNCCC(=O)OCC2=C1OCCC1=CC(=C2)Br" | 21 | "0BBE87B2D07111D9" |
"7A2F1B4F2A69AE1E_E4CA83C3E89F1A04_6031_UN" | "COCCNCCC(=O)OCC1=C(C=C(C=C1)[N](=O)=O)Br" | 21 | "0BBE87B2D07111D9" |
"0749AE1D5ADEB882_2E61D2BB29D90671_6031_UN" | "COCCNCCC(=O)OCCNC1=C(C=C(C=C1)F)F" | 21 | "0BBE87B2D07111D9" |
"B0C4C9E0E61FBC01_AFD23235412CC624_6031_UN" | "COCCNCCC(=O)OCCNC1=CC=C(C=C1)C#N" | 21 | "0BBE87B2D07111D9" |
"36D55BA55DD48958_8E8C367DBFC41072_6031_UN" | "COCCNCCC(=O)OCC1NCCC2=C1C=CC=C2" | 21 | "0BBE87B2D07111D9" |
"A2AAE13500B2DEAC_247138C4CE33D0D0_6031_UN" | "COCCNCCC(=O)OCCCC1=C(C(=CC=C1)F)F" | 21 | "0BBE87B2D07111D9" |
"83F8B506A4413DFA_13E75687BA553DE0_6031_UN" | "COCCNCCC(=O)OCC1=CC2=C(C=C1)N=CC=C2" | 21 | "0BBE87B2D07111D9" |
"1B057B26F694723A_4F409E62C011FF2A_6031_UN" | "COCCNCCC(=O)OCCCOC1=CC=C(C=C1)F" | 21 | "0BBE87B2D07111D9" |
"FFF7822C64A5DFA7_13E00CEE29453AA1_6031_UN" | "COCCNCCC(=O)OCC1=CN=C(O1)C2=CC=CS2" | 21 | "0BBE87B2D07111D9" |
"5F2CD5CA1857E020_E482101850E6C766_6031_DP" | "COCCNCCC(=O)OCC1(C(OC)=O)CCNCC1" | 21 | "0BBE87B2D07111D9" |
"4BC9F0BB42033071_356165AF2F82C657_6031_UN" | "COCCNCCC(=O)OCC1=CC=C(C=C1)OCC=C" | 21 | "0BBE87B2D07111D9" |
"3A3773268723B288_A401B34AA176DC97_6031_UN" | "COCCNCCC(=O)OCCC1=C(OC)C=CC(=C1)Cl" | 21 | "0BBE87B2D07111D9" |
"699280603407865B_0F958BB632BCEDD6_6031_UN" | "COCCNCCC(=O)OCC1CC3(C1)CC2(CCC2)C3" | 21 | "0BBE87B2D07111D9" |
"CA216ABED6F5337F_232B6CD8282E99D9_6031_UN" | "COCCNCCC(=O)OCCC1=CC=C(OCC)C=C1" | 21 | "0BBE87B2D07111D9" |
"73C0F297324C6BCA_46634C5496340702_6031_UN" | "COCCNCCC(=O)OCC12CNC(=O)N1CCOC2" | 21 | "0BBE87B2D07111D9" |
"A31F6A0A6F4D0AE2_23B4ACA166D3B519_6031_UN" | "COCCNCCC(=O)OCC1CC1CC2=CC=CC=C2" | 21 | "0BBE87B2D07111D9" |
"B5BFFCEE5B54198C_91A3765727417CC2_6031_UN" | "COCCNCCC(=O)OCC[C@H]2[C@H]1C[C@H](C1(C)C)CC2" | 21 | "0BBE87B2D07111D9" |
"2C8E9AF734A6E301_61A32E7A10C4ABCE_6031_UN" | "COCCNCCC(=O)OCC1=C(C=CC(=C1)F)[N](=O)=O" | 21 | "0BBE87B2D07111D9" |
"B8F3ECB11B1F56C2_0C3431150E602D94_6031_UN" | "COCCNCCC(=O)OCC(C(OCC)=O)(CC)CC" | 21 | "0BBE87B2D07111D9" |
"1426C96ECBEA7C1E_7600046214E1927D_6031_UN" | "COCCNCCC(=O)OCCC1=CC[C@@H]2C(C)(C)[C@H]1C2" | 21 | "0BBE87B2D07111D9" |
"56CB72C6EE26A87E_EE2AA7E1D72F1B1F_6031_UN" | "COCCNCCC(=O)OCC1=N[N](C(=C1)C(OC)=O)C" | 21 | "0BBE87B2D07111D9" |
"289C620A7BFDE79B_C98119AB6B2C5954_6031_UN" | "COCCNCCC(=O)OCC1=CC(=CC(=C1)F)[N](=O)=O" | 21 | "0BBE87B2D07111D9" |
"94C24D683CBEE348_5791499214F907D8_6031_UN" | "COCCNCCC(=O)OCC2(CC1=CC=CC=C1)CC2" | 21 | "0BBE87B2D07111D9" |
"532FC5E35B4C01C4_016D597D00C8C283_6031_UN" | "COCCNCCC(=O)OCC2=C([N]1C=CC=CC1=N2)Br" | 21 | "0BBE87B2D07111D9" |
"5B601CB1BD43B842_439A86CE96B38312_6031_UN" | "COCCNCCC(=O)OCC2=NC1=C(CCCCC1)S2" | 21 | "0BBE87B2D07111D9" |
"AE6867AE3F64D515_DF66A4FB1458CA57_6031_UN" | "COCCNCCC(=O)OCC1CN(C1)C2=NC=CC=C2" | 21 | "0BBE87B2D07111D9" |
"4A9FA4692E7426A9_767B4CDD7E7AE0F1_6031_UN" | "COCCNCCC(=O)OCC1CC2(C1)NC(=O)NC2=O" | 21 | "0BBE87B2D07111D9" |
"06FC341E751344B3_FB3FF6743D10FB39_6031_UN" | "COCCNCCC(=O)OCC1(N)CCC(CC1)C(F)F" | 21 | "0BBE87B2D07111D9" |
"A2A57D9898E979F9_817970AAAF76D2E8_6031_UN" | "COCCNCCC(=O)OCC12CCC(CN)(CC1)OC2" | 21 | "0BBE87B2D07111D9" |
"8C2D8011E5FD8F54_64494EFF28ED21C6_6031_UN" | "COCCNCCC(=O)OC[C@H](C)NC1=NC=C(C=C1)Br" | 21 | "0BBE87B2D07111D9" |
"01D387100616190C_F32DF6FA33DEAA19_6031_UN" | "COCCNCCC(=O)OCC1(CCCO1)C2CCCO2" | 21 | "0BBE87B2D07111D9" |
"EA0AD7B82C1914B0_577103D2B26D7221_6031_UN" | "COCCNCCC(=O)OCC2(C)CC1=C(C=CC=C1)C2" | 21 | "0BBE87B2D07111D9" |
"037662BF8407CB33_4F813D9C2B47C66E_6031_UN" | "COCCNCCC(=O)OCCCCCCOC(=O)C=C" | 21 | "0BBE87B2D07111D9" |
"1142D61441149F21_7C1851114DF7AE8B_6031_UN" | "COCCNCCC(=O)OCC1=NC2=C(S1)CC(C)CC2" | 21 | "0BBE87B2D07111D9" |
"D2277D2A55A85AB8_42AA5A8E6EC2DE86_6031_UN" | "COCCNCCC(=O)OCC1=COC(=C1C(OC)=O)C" | 21 | "0BBE87B2D07111D9" |
"70F53DC0C0ACA59A_3E1712114B9AEBCA_6031_UN" | "COCCNCCC(=O)OCC1(CN)C2(C1)CCOCC2" | 21 | "0BBE87B2D07111D9" |
"22F4EC5CD179399C_51D9652CA4550183_6031_UN" | "COCCNCCC(=O)OCC1=C[N](N=N1)C2CCOC2" | 21 | "0BBE87B2D07111D9" |
"8C286E0B1EDDA29C_0FD6579AE3A1BA77_6031_UN" | "COCCNCCC(=O)OCCNC1(C(OC)=O)CCC1" | 21 | "0BBE87B2D07111D9" |
"7AEC8645A052138C_D820AEB1EA350F40_6031_UN" | "COCCNCCC(=O)OCC1=CC=NC(=N1)CCOC" | 21 | "0BBE87B2D07111D9" |
"7D611919AA8DEB6B_00468DACFA8E392C_6031_UN" | "COCCNCCC(=O)OCC(N)CC1=CC(=CC=C1)F" | 21 | "0BBE87B2D07111D9" |
"F4B683E7F4220CE1_931A28C2F5B1C575_6031_UN" | "COCCNCCC(=O)OCCC1=NN=C2CCCC[N]12" | 21 | "0BBE87B2D07111D9" |
"408D0118861C5F8A_D8094638F38F27E6_6031_UN" | "COCCNCCC(=O)OCC(CN)C1=CC(=CC=C1)F" | 21 | "0BBE87B2D07111D9" |
"10496755BA643CBE_F0BF4D504F6E6787_6031_UN" | "COCCNCCC(=O)OCC(C)(C)C1=CN=C(C=C1)Cl" | 21 | "0BBE87B2D07111D9" |
"7944970588D30D07_843353209DDE84C5_6031_UN" | "COCCNCCC(=O)OCC1=C[NH]N=C1C(OCC)=O" | 21 | "0BBE87B2D07111D9" |
"4224E009C9BBEF14_E6DE8CB14431629C_6031_UN" | "COCCNCCC(=O)OCC1(CC1)C2=CN=C(C=C2)Cl" | 21 | "0BBE87B2D07111D9" |
"35A791039FCFB8C7_F5856EECE9567910_6031_UN" | "COCCNCCC(=O)OCC12CC(C(OC)=O)(C1)OC2" | 21 | "0BBE87B2D07111D9" |
"16C3387917563053_976544630B78E116_6031_UN" | "COCCNCCC(=O)OCC2=CC1=C(CN(C)C1)C=C2" | 21 | "0BBE87B2D07111D9" |
"E6BB9035006922CF_B006590D53889581_6031_UN" | "COCCNCCC(=O)OCC1=CC=CC2=C1N=C(C)O2" | 21 | "0BBE87B2D07111D9" |
"5612614528C7DC5A_456269FD3E6B30D4_6031_UN" | "COCCNCCC(=O)OCC1CCC2C(CC1)C2(F)F" | 21 | "0BBE87B2D07111D9" |
"C04AC0F24AB33DDC_994064480A622825_6031_UN" | "COCCNCCC(=O)OCC2=NC1=C(C=CC(=C1)C)S2" | 21 | "0BBE87B2D07111D9" |
"3BBDFB1E58740F52_BCBB029652859D74_6031_UN" | "COCCNCCC(=O)OC[C@H]1[C@H](CC(C)(C)C)CNC1" | 21 | "0BBE87B2D07111D9" |
"9DE5F0F94388C352_5683377CD7131CE9_6031_UN" | "COCCNCCC(=O)OCC1(CCCC1)C2CCCO2" | 21 | "0BBE87B2D07111D9" |
"93838E5C79474105_9D1C7A70641D2038_6031_UN" | "COCCNCCC(=O)OCCOC[C@H]1CCC[C@@H](C)N1" | 21 | "0BBE87B2D07111D9" |
"B7B44123AA1728D0_06D8C2668978377E_6031_UN" | "COCCNCCC(=O)OCC1CC(C)(C)OC(C1)(C)C" | 21 | "0BBE87B2D07111D9" |
"85A0B3877EF7B378_CA4D35B3B9812226_6031_UN" | "COCCNCCC(=O)OC1=C(CC)N(C=CC1=O)CC" | 21 | "0BBE87B2D07111D9" |
"8710FCF18FD846F7_59256AC5586B43B1_6031_UN" | "COCCNCCC(=O)OCC(COC(C)=O)OC(=O)C" | 21 | "0BBE87B2D07111D9" |
"4F0EFF9A5C3B8892_E390E104D3559070_6031_UN" | "COCCNCCC(=O)OCCC(C1=CC=C(C)C=C1)N" | 21 | "0BBE87B2D07111D9" |
"A540EAF04438F781_9D3B3AD327AA5F93_6031_UN" | "COCCNCCC(=O)OC[C@@H]1C[C@@H](CC[C@H]1C(C)C)C" | 21 | "0BBE87B2D07111D9" |
"61B76FB2AA1D1965_87A0A1C3777D3F1A_6031_UN" | "COCCNCCC(=O)OCC1NCC2(C1)CCOCC2" | 21 | "0BBE87B2D07111D9" |
"BA1EC70E40DBC561_E166518DCBFED8C2_6031_UN" | "COCCNCCC(=O)OCC1(CN)CC2CCC1CC2" | 21 | "0BBE87B2D07111D9" |
"7283F3CF561A2927_8DCA6FF7D68AA951_6031_UN" | "COCCNCCC(=O)OCC1=CN(C(OC)=O)CCC1" | 21 | "0BBE87B2D07111D9" |
"3940CDD6C0EF3B36_30C5EA9D88E90BC7_6031_UN" | "COCCNCCC(=O)OCCNCC1=CC(=CN=C1)Br" | 21 | "0BBE87B2D07111D9" |
"9972E9AB1423B9A2_4BECF3614C5C19E1_6031_UN" | "COCCNCCC(=O)OC[C@H]1[C@@H](CNC1)C2=CSC=C2" | 21 | "0BBE87B2D07111D9" |
"85A72AA156C4D279_A241D2B51BBB9186_6031_UN" | "COCCNCCC(=O)OCC12CCC(CC1)(C#C)CC2" | 21 | "0BBE87B2D07111D9" |
"806656F4873D31F1_EAAE06031DE457E1_6031_UN" | "COCCNCCC(=O)OCC2=NC1=C(C(=CC=C1)Cl)[NH]2" | 21 | "0BBE87B2D07111D9" |
"9E1802AF6BD9DCD1_241C96FB242971A3_6031_UN" | "COCCNCCC(=O)OCC1=C(CCC)[N](N=N1)CC" | 21 | "0BBE87B2D07111D9" |
"7F8DFD43A6C00096_D6BC298E815B22E9_6031_UN" | "COCCNCCC(=O)OCC1=NC(=CS1)CC(OC)=O" | 21 | "0BBE87B2D07111D9" |
"9D4DBC03984AA8DE_BFA84D72BE039345_6031_UN" | "COCCNCCC(=O)OCC1=CN=C[N]1CC(F)(F)F" | 21 | "0BBE87B2D07111D9" |
"1EE4B5EE4CE55AF3_EA9C84913CC575C0_6031_UN" | "COCCNCCC(=O)OCC(CN)CC1=CC=NC=C1" | 21 | "0BBE87B2D07111D9" |
"9A1E373C8DDE7F80_C66F43D653FE384B_6031_UN" | "COCCNCCC(=O)OCC1ON=C(C(OCC)=O)C1" | 21 | "0BBE87B2D07111D9" |
"A95AAA4F7CB86205_C9E77F35628EDA60_6031_UN" | "COCCNCCC(=O)OC[C@@]1(CCC[C@@H](N(C)C)C1)N" | 21 | "0BBE87B2D07111D9" |
"C96441E8C5248B70_2A44DC6C0AC72F2F_6031_UN" | "COCCNCCC(=O)OCC1=NC=C(C=C1)C(F)(F)F" | 21 | "0BBE87B2D07111D9" |
"7A01142D7DC40758_00D8A760225EA632_6031_UN" | "COCCNCCC(=O)OCCC2=C[N]1CCCCC1=N2" | 21 | "0BBE87B2D07111D9" |
"84E08177696D4144_3EA3FA862A2A1DC2_6031_UN" | "COCCNCCC(=O)OCC(CC1=CC=CC(=C1)C)N" | 21 | "0BBE87B2D07111D9" |
"13FF32D4591EB273_85C3222507EBA236_6031_UN" | "COCCNCCC(=O)OCC1=CC=CC(=C1)C(C)(C)C" | 21 | "0BBE87B2D07111D9" |
"B3B2D4FC193CCE9C_E3A0DCC74100B6B4_6031_UN" | "COCCNCCC(=O)OCC1(CC1)C2=C(C=CC=C2)Br" | 21 | "0BBE87B2D07111D9" |
"A5DAE031287F814E_33C857BFEC694890_6031_UN" | "COCCNCCC(=O)OCCC1=C[NH]C2=C1C=CC=N2" | 21 | "0BBE87B2D07111D9" |
"ED7EBD55E7FF4070_847E2B45FAC41557_6031_UN" | "COCCNCCC(=O)OCC1=CC(=C(C=C1)[N](=O)=O)F" | 21 | "0BBE87B2D07111D9" |
"6F1D97189F08E141_84CBB9EC6FB1ED0F_6031_UN" | "COCCNCCC(=O)OCCC(F)(F)C(F)(F)C(F)F" | 21 | "0BBE87B2D07111D9" |
"88A82BD902549446_69A96F6D5B91F3A9_6031_UN" | "COCCNCCC(=O)OCC1(CC=CCO1)C(F)(F)F" | 21 | "0BBE87B2D07111D9" |
"279A3E0EA2F7AD28_01269CABB59D8A22_6031_UN" | "COCCNCCC(=O)OCC1=N[NH]C2=C1C=C(C=C2)Cl" | 21 | "0BBE87B2D07111D9" |
"5E5BD719487833DD_9BD3352F51B4BB49_6031_UN" | "COCCNCCC(=O)OC[C@]1(C)COC[C@@H]2CCCN12" | 21 | "0BBE87B2D07111D9" |
"B8599EA35D787648_42B65F18C3099120_6031_UN" | "COCCNCCC(=O)OCC(CN)(F)C1=CC=CC=C1" | 21 | "0BBE87B2D07111D9" |
"2B38661B0BA6360A_A142F016AFCC3FC9_6031_UN" | "COCCNCCC(=O)OCC2=C[N]1C(=CC=CC1=N2)Cl" | 21 | "0BBE87B2D07111D9" |
"D53AEF32435F624A_7B7F7319E138DFFB_6031_UN" | "COCCNCCC(=O)OCC1=C(OCC)C=C(C=C1)Cl" | 21 | "0BBE87B2D07111D9" |
"AF11E75F5B49C0E7_7CD7FBF5873EE7A5_6031_UN" | "COCCNCCC(=O)OCCC(C1=C(C)C=CC=C1)N" | 21 | "0BBE87B2D07111D9" |
"0BE2C82154481118_5879AE1BDE6A1AD1_6031_UN" | "COCCNCCC(=O)OCCC1=CSC2=C1C=CC=C2" | 21 | "0BBE87B2D07111D9" |
"885565884CC4F1B2_0F82C77B015CFBD3_6031_UN" | "COCCNCCC(=O)OCCC(N)C1=C(C=CC=C1)Cl" | 21 | "0BBE87B2D07111D9" |
"3724BEDAC0D56FB1_1411B1B4A3EEB65D_6031_UN" | "COCCNCCC(=O)OCCC(N)C1=CC(=CC=C1)F" | 21 | "0BBE87B2D07111D9" |
"9D74A40EDEF7F05E_C6DF2FF762C60B75_6031_UN" | "COCCNCCC(=O)OCC(CN)C1=CC=C(C=C1)Br" | 21 | "0BBE87B2D07111D9" |
"87BDCCFF23DB5D0E_424DB731C07BD65E_6031_UN" | "COCCNCCC(=O)OCC1CCC(CC1)C(F)(F)F" | 21 | "0BBE87B2D07111D9" |
"EBE86A1F05CBF2EF_C8CBFE4E0CACCBDD_6031_UN" | "COCCNCCC(=O)OCC1COCCC1(OC)OC" | 21 | "0BBE87B2D07111D9" |
"05F3CBA1B3489E65_F9AB2B5FC43CDC25_6031_UN" | "COCCNCCC(=O)OCC1=NOC2=C1CCCCC2" | 21 | "0BBE87B2D07111D9" |
"7612548A06431A45_9CCB408AC04C6B71_6031_UN" | "COCCNCCC(=O)OCC1(C2(C1)CCNCC2)C#N" | 21 | "0BBE87B2D07111D9" |
"70E0708E24DF2530_023549EA1251B747_6031_UN" | "COCCNCCC(=O)OCC1C2(CNC1)CCOCC2" | 21 | "0BBE87B2D07111D9" |
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