product_name stringlengths 43 43 | product_smiles stringlengths 23 83 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
"B6A6759F78B38233_E10D8D5BDA96F545_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2C(C)(C)C2(F)F" | 21 | "79446391EAEAB890" |
"4EB937929D86FEA9_7FB9F99507A41AE1_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCCC2=CN=CS2" | 21 | "79446391EAEAB890" |
"9AAED89C4446681D_221DD8EF9B23565D_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2CCN([C@@H]2C)C" | 21 | "79446391EAEAB890" |
"F71105C057488461_8106E922707AF15E_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2CCN2C3CC3" | 21 | "79446391EAEAB890" |
"37501174CC6D8D5F_91F72CF39E349837_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2=CN=C([N]2C)Cl" | 21 | "79446391EAEAB890" |
"8D5BFC20CFE06066_C1D39EBA4581F0D2_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2CCCCC2C" | 21 | "79446391EAEAB890" |
"1661A8FE49FB9F41_2276B6D54483F340_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCOCCN=[N]#N" | 21 | "79446391EAEAB890" |
"FFA37BBD5EAF98DA_CB1248538243FC30_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2CCN(C)C2=O" | 21 | "79446391EAEAB890" |
"5FA41C6E26FB6024_B1285376E002BDAD_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2(CC#N)COC2" | 21 | "79446391EAEAB890" |
"08771EFDF9B3C77B_2B4E30353BE1A3E8_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2CCC(F)CC2" | 21 | "79446391EAEAB890" |
"0DF2EA99DF6A349D_FEE53176E4D467B5_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCC2=N[N](C)C=C2" | 21 | "79446391EAEAB890" |
"007B2D23FBE0C4EC_941110613B59C269_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2CCC[S]2(=O)=O" | 21 | "79446391EAEAB890" |
"65A6C602BF3FC172_F1C389488E535343_6031_DP" | "CC(C)N1N=C(CCC1=O)C(=O)OC[C@H]2C[C@@H](C)NCC2" | 21 | "79446391EAEAB890" |
"0145DA5F4FC844F7_534A090836C17B21_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC(OC)C2CCC2" | 21 | "79446391EAEAB890" |
"AE1E451A4BC40C31_94901ADB2AF6202C_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC(CN)CC2CC2" | 21 | "79446391EAEAB890" |
"7277ADAED2DC4A1C_C954338059B0A728_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=CC(=C2)C" | 21 | "79446391EAEAB890" |
"FA2CA2A9191F63A7_0CC88F3C8309C9A1_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=NC=C2)C" | 21 | "79446391EAEAB890" |
"92A1469BE7E43596_EA04BFE2D6A65B6F_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2=NN=C(CC)S2" | 21 | "79446391EAEAB890" |
"77F07EA61E31E1A9_11048F8808B9A1E0_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCCC(CCC)C" | 21 | "79446391EAEAB890" |
"7A7CD016F996B347_0B9AB8FCED2FAD40_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2NCCN(C)C2" | 21 | "79446391EAEAB890" |
"CD518757BC8278E8_F547712437D6472E_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2C[C@H](C)CCN2" | 21 | "79446391EAEAB890" |
"8321090F729F8C80_97F3FC80ADF1C496_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCCC2=CC=CO2" | 21 | "79446391EAEAB890" |
"57BF4FE7B2BD134C_CB32753B0CBFF3E3_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC=CC(=C2)N" | 21 | "79446391EAEAB890" |
"4A183EB6DA679D52_B612F51347C44EE2_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2(C)COC(=O)N2" | 21 | "79446391EAEAB890" |
"B5F1C8C4BD5CE476_BB060BCE7405980C_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC=CC(=C2)Br" | 21 | "79446391EAEAB890" |
"8340C45F2FB15341_ED20476E9B0DE293_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC(OCC)C2CC2" | 21 | "79446391EAEAB890" |
"60EE75F2F1BB9E43_D1614C4D271731E8_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2CC2C(C)(C)C" | 21 | "79446391EAEAB890" |
"BE1D148DA458E115_23186F4554FD4621_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2C3CCCCC23" | 21 | "79446391EAEAB890" |
"84C1537CD9B232E2_925D86B330416587_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2(OCC)CCC2" | 21 | "79446391EAEAB890" |
"6D2325B3722D8D48_3D38EE0B3C8BB04A_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC(CCC(C)C)N" | 21 | "79446391EAEAB890" |
"6719F3310843BB4B_D3583F7EEB44BE7F_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2(C)CCCOC2" | 21 | "79446391EAEAB890" |
"F6B7AA7A54315647_9BA7C26E32AAAADF_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=NC=C2)F" | 21 | "79446391EAEAB890" |
"F3663241F141106A_01CF2CC44FB0DC32_6031_DP" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2(CN)CCCC2" | 21 | "79446391EAEAB890" |
"5D6AA71217BEE078_D5D8B591A6D7913F_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=CC=N2)Cl" | 21 | "79446391EAEAB890" |
"30BF7B363B963D0E_8B67DE5FD68255C4_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2[C@H](C)CCCN2" | 21 | "79446391EAEAB890" |
"E65962736899D6E5_F6BE6C907854A76B_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=CN=C2)Cl" | 21 | "79446391EAEAB890" |
"65A6C602BF3FC172_6370AD71CE0C0E18_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OC[C@H]2C[C@@H](C)NCC2" | 21 | "79446391EAEAB890" |
"5F87A2026C4E46B5_10DA72D74397CD55_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=CC=N2)Br" | 21 | "79446391EAEAB890" |
"DB8DD16B45DB4F5C_79B12C27AC10960D_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCCC2OCCO2" | 21 | "79446391EAEAB890" |
"7A3857D3F81A3597_605BCFC8BE7F63E4_6031_DP" | "CC(C)N1N=C(CCC1=O)C(=O)OCCSCC2CNC2" | 21 | "79446391EAEAB890" |
"59FF943BB9D276E3_4BADFF1715CF9E18_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC3CC2(CCN2)C3" | 21 | "79446391EAEAB890" |
"66E6EEE2BAE44FE4_96467C4FCA8BC700_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCC2=CC=C(C)O2" | 21 | "79446391EAEAB890" |
"82201CDB5D8D5F6A_CC469F5CBFD9491E_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2N(C)CCNC2" | 21 | "79446391EAEAB890" |
"F555C9144D04D54D_8DFE990FA8DA0BF5_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2CC(C2)C3CC3" | 21 | "79446391EAEAB890" |
"CFDF66F7E38CEE7F_8F18E2D420C91054_6031_DP" | "CC(C)N1N=C(CCC1=O)C(=O)OCCNC2CCNC2" | 21 | "79446391EAEAB890" |
"A6F305B5799A4CA1_4061787E71BCD136_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(N)N=CC=C2" | 21 | "79446391EAEAB890" |
"C09B0E1395568C89_2107E9E53E850016_6031_DP" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2=NN=C(N)C=C2" | 21 | "79446391EAEAB890" |
"E5AEF899186C0660_2BAEB3495780BDA3_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCC(C)C(F)(F)F" | 21 | "79446391EAEAB890" |
"B14F833819ABA822_54D6C887851D0104_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC3CC2(CC2)CO3" | 21 | "79446391EAEAB890" |
"1A8236156CFACA6F_7B84293B604EBC9D_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2=CSC(=C2C)C" | 21 | "79446391EAEAB890" |
"34E996728C8B66CD_5EACDB37BBE067DF_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCC2=C(C=CS2)Br" | 21 | "79446391EAEAB890" |
"21F14C5AFFD48FBD_90836D95BF9F1906_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2OCC(C)(C)C2" | 21 | "79446391EAEAB890" |
"8C4B27C427AB3168_72CB36B23F691ED5_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2N(C)C(CC2)=O" | 21 | "79446391EAEAB890" |
"BA5B6BEF09876273_20ED751B7AE4D3AD_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC[S](OCC)(=O)=O" | 21 | "79446391EAEAB890" |
"2F98F5DD215C91C9_3BA03E15A324B315_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C)N=CC=N2" | 21 | "79446391EAEAB890" |
"F6ACE4F2E2119275_AC3A1572EBBD1120_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OC[C@H]2CCC[C@@H](C)N2" | 21 | "79446391EAEAB890" |
"1471BFA7CAAC10BB_74743C591ED92827_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2=C[N](C)N=C2Br" | 21 | "79446391EAEAB890" |
"F36E127EBB5DAFDE_9B7CEEBD476C76ED_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCC2NCCOC2" | 21 | "79446391EAEAB890" |
"C09B0E1395568C89_BC09D7793717EEA8_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2=NN=C(N)C=C2" | 21 | "79446391EAEAB890" |
"8CBD8D3CC259EDD7_D94CB287B6F00037_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCOC(C(C)C)=O" | 21 | "79446391EAEAB890" |
"7EA83AD5D330D005_464C3CC17A7531AC_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCC2CNCCO2" | 21 | "79446391EAEAB890" |
"CC596F9737E7A529_52CE86715047B736_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC23CC2CCCC3" | 21 | "79446391EAEAB890" |
"8C8A1E0585127781_03F940110B9EDCD2_6031_DP" | "CC(C)N1N=C(CCC1=O)C(=O)OCCC2SCCNC2" | 21 | "79446391EAEAB890" |
"6612977838B0D1BB_73105D03EF0B55B0_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2(CCC2)C(F)F" | 21 | "79446391EAEAB890" |
"60695C27D0520489_6C784EF78EF5EA35_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2=CN=CC(=C2)C" | 21 | "79446391EAEAB890" |
"5BEDEE993E6B6353_C28FC84F234A2531_6031_DP" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2(CCCNC2)N" | 21 | "79446391EAEAB890" |
"F848CA498F61D024_09784829DC443CEA_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCCCOCC=C" | 21 | "79446391EAEAB890" |
"ECCF4DC47A475962_669EE2A13B0EE64F_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2COC(C)(C)O2" | 21 | "79446391EAEAB890" |
"C39BDF44F5CD9688_82ECB0F43AF16BBE_6031_DP" | "CC(C)N1N=C(CCC1=O)C(=O)OCCC2CNCCN2" | 21 | "79446391EAEAB890" |
"933D02614C5BA11C_8DAFA30120B89AF9_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2=N[N](C(=C2)C)C" | 21 | "79446391EAEAB890" |
"E3BE7AD3A1617AD3_1DD82247A85305CF_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCC2CCC3CC23" | 21 | "79446391EAEAB890" |
"C5CE01D63CE114A4_EF293D6FACFB5171_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCCN[S](N)(=O)=O" | 21 | "79446391EAEAB890" |
"979014DA45FAF3F9_BD3F84D7ABBEA76A_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCC2=CN=N[N]2C" | 21 | "79446391EAEAB890" |
"0EF10B8C861CAE9C_DAE66BF48939ABB6_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2CC23CCOC3" | 21 | "79446391EAEAB890" |
"C71B5E2B5348FDEA_6147D006A8FC6F84_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC(CCCC)CC" | 21 | "79446391EAEAB890" |
"B3C0AEED02FDADEF_26B00F0019BF2026_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC[C@@H]2C[C@H]2C3CC3" | 21 | "79446391EAEAB890" |
"33096DAE64149580_B0432B810CDED357_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=CC=C2)F" | 21 | "79446391EAEAB890" |
"B3F58B0243ABE5BA_4AFD64E4A7858CB7_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCC2=C(C)N=CS2" | 21 | "79446391EAEAB890" |
"AAD429FEA2D4B39B_4050309CCCF2718E_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(C=C2)Cl" | 21 | "79446391EAEAB890" |
"8D42516269DD3D08_FA1176F17D1125F8_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC(F)(F)C(F)(F)F" | 21 | "79446391EAEAB890" |
"D511BCBF796B075D_5A436465BD38E886_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2CC3CCC2C3" | 21 | "79446391EAEAB890" |
"2A58C11FB06FB525_A38236EA63A991DE_6031_DP" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2(NCCNC2)C" | 21 | "79446391EAEAB890" |
"85BF854D060ADF18_F2A5750402A76C89_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC(COC)C(C)C" | 21 | "79446391EAEAB890" |
"BD41F546103FBD86_A71C9FFBCE404BBE_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCCC2=COC=C2" | 21 | "79446391EAEAB890" |
"6FEDCEBC753F1A4B_171CF74710FE8886_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCN2CCOCC2" | 21 | "79446391EAEAB890" |
"7F236257334EC8D8_CC52044DF63E3E2D_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=CC=C2)S" | 21 | "79446391EAEAB890" |
"469A8EAF5A24BA21_7839CDEB58E43DEF_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCN2CCCCC2" | 21 | "79446391EAEAB890" |
"6DEEDABE1EC3CD62_B6481B13E5D32A98_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCC2CCCCN2" | 21 | "79446391EAEAB890" |
"C50205BC1466DE40_542715FB75B3C21F_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=CC=C2)F" | 21 | "79446391EAEAB890" |
"BF346595C8B895D1_9C12018487E6E6EB_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCCCCCCC" | 21 | "79446391EAEAB890" |
"94728B4E08DDC4E7_BC0FBEF3A8F32243_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCN2CCNCC2" | 21 | "79446391EAEAB890" |
"A44990075FD6BBA3_5B4C86D58CDF4BC3_6031_DP" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=CC(=C2)O" | 21 | "79446391EAEAB890" |
"1DAFA2660647085E_AFF671180D1223F5_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCN2CCCC2=O" | 21 | "79446391EAEAB890" |
"877B9126EF25DA2F_B1E9894656F9956E_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC23CCC(CC2)N3" | 21 | "79446391EAEAB890" |
"63E1CEA083F2B5CD_F46895F334F4D13A_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC(OCC)OCC" | 21 | "79446391EAEAB890" |
"0E4A764EF239B25B_B6D925B59804405E_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2CN(C)C(C2)=O" | 21 | "79446391EAEAB890" |
"A3411F7845281EBF_866857D2294C4CDC_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2=N[N](C=C2C)C" | 21 | "79446391EAEAB890" |
"7744937E612F98BB_218B171E61814CCF_6031_DP" | "CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2C[C@H](OC)CN2" | 21 | "79446391EAEAB890" |
"F608D339E6C93EC8_BB60123C3D1D371B_6031_DP" | "CC(C)N1N=C(CCC1=O)C(=O)OCC23CC(CN)(C2)C3" | 21 | "79446391EAEAB890" |
"BF3037DB07FF2F00_81D6AB7A61812BCA_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCOC2CCOC2" | 21 | "79446391EAEAB890" |
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