product_name stringlengths 43 43 | product_smiles stringlengths 23 83 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
"26A8BB877D2C243D_345CE2F4B79A821A_6031_UN" | "CN(C)CCCCC(=O)OCC1=C(C=CC=C1)OC(F)F" | 21 | "637509AE39023DDD" |
"DCAA0E39842AFC1F_E0D787DD8CB0C15C_6031_DP" | "CN(C)CCCCC(=O)OCC1(CC(OC)(C1)OC)CN" | 21 | "637509AE39023DDD" |
"CC0E737454CF8A0D_E2014F15DB866EFA_6031_UN" | "CN(C)CCCCC(=O)OCCNC(=O)N1CCCCC1" | 21 | "637509AE39023DDD" |
"AEBC2CB1E100693E_D3BAFAC21EADF8F2_6031_UN" | "CN(C)CCCCC(=O)OCCNC1=CC(=CC(=C1)Cl)Cl" | 21 | "637509AE39023DDD" |
"BBFA2961E66396DC_BCDF3B8CDC16945B_6031_UN" | "CN(C)CCCCC(=O)OCCCNC1CCCCCC1" | 21 | "637509AE39023DDD" |
"A9D872C3313EE2DE_B00179DCF2BBF005_6031_UN" | "CN(C)CCCCC(=O)OCC1=CC2=C(C=C1)CCCN2" | 21 | "637509AE39023DDD" |
"57BE3BD028C6B7B8_CBB40C2A9AE9CBF1_6031_UN" | "CN(C)CCCCC(=O)OCCC(CN)C1=CC=NC=C1" | 21 | "637509AE39023DDD" |
"F136F0371552BAA8_43887F9D7DA57BC8_6031_UN" | "CN(C)CCCCC(=O)OCC1=CC=CC(=C1)[S](C)(=N)=O" | 21 | "637509AE39023DDD" |
"639CCE208E30C153_89EECD45EA68E7F5_6031_DP" | "CN(C)CCCCC(=O)OCC1=CC2=C(C=C1)CNCC2" | 21 | "637509AE39023DDD" |
"8AF04F34CB888AAA_457EBDA3F1FFA242_6031_UN" | "CN(C)CCCCC(=O)OCC1=NC(=C(C=C1C)C)OC" | 21 | "637509AE39023DDD" |
"4BAD6ED2301E215B_73C78D1235B51C9E_6031_UN" | "CN(C)CCCCC(=O)OCC[N]1C(=CN=C1C)[N](=O)=O" | 21 | "637509AE39023DDD" |
"89748FAD412042F3_CBEDC6D30E6346D9_6031_UN" | "CN(C)CCCCC(=O)OCCCN1C[C@H](C)O[C@@H](C1)C" | 21 | "637509AE39023DDD" |
"5E0DDE1C9261A7ED_3ED8D44247D33B67_6031_UN" | "CN(C)CCCCC(=O)OCC2C[N]1C=CN=C1CNC2" | 21 | "637509AE39023DDD" |
"8CDE21EEB73CF9AD_7560A52685605BF7_6031_UN" | "CN(C)CCCCC(=O)OCC1CC12CCC(F)(F)CC2" | 21 | "637509AE39023DDD" |
"BD497CE5D4EE1B2E_5A1FA8A4AAE2A1DB_6031_UN" | "CN(C)CCCCC(=O)OC[C@@]1(C[C@H](C(OCC)=O)C1)F" | 21 | "637509AE39023DDD" |
"C88617F033F48093_2C0897FF41504514_6031_UN" | "CN(C)CCCCC(=O)OC[C@]1(C[C@H](C(OCC)=O)C1)F" | 21 | "637509AE39023DDD" |
"79218AFC1535EAA9_F0ACDC2BF069709D_6031_UN" | "CN(C)CCCCC(=O)OCCNC1C2CCN(C1)CC2" | 21 | "637509AE39023DDD" |
"84A6DF3EF883FA4C_CD20C3E2F81C4FFC_6031_UN" | "CN(C)CCCCC(=O)OCC1C2=C(CNC1)C=CC=C2" | 21 | "637509AE39023DDD" |
"0E14B79BFCFFB85D_6A0CA3D14D51B43D_6031_UN" | "CN(C)CCCCC(=O)OCC2CCC1COCCC1C2" | 21 | "637509AE39023DDD" |
"9BBE2CC723D20733_129D825C82B864B1_6031_UN" | "CN(C)CCCCC(=O)OCCCO[Si](C(C)(C)C)(C)C" | 21 | "637509AE39023DDD" |
"016B1FDD23DD553B_4BCF572CBF0E612F_6031_UN" | "CN(C)CCCCC(=O)OC[C@@H](N)C1=CC(=CC(=C1)Cl)Br" | 21 | "637509AE39023DDD" |
"CF5CD88ACB61D8B0_81D2BA632C459D5E_6031_UN" | "CN(C)CCCCC(=O)OCC1=NC(=N[NH]1)C(OCC)=O" | 21 | "637509AE39023DDD" |
"D65BA3062A7AFDA7_38AA0EF19995316B_6031_DP" | "CN(C)CCCCC(=O)OCCC1=CC(=NC=C1N)OC" | 21 | "637509AE39023DDD" |
"8874EACFE8812A91_BA80EBBDD5FEAABF_6031_UN" | "CN(C)CCCCC(=O)OCC1CCNC12CCOCC2" | 21 | "637509AE39023DDD" |
"DE55F4A25CCCE326_D11FC367702E161B_6031_UN" | "CN(C)CCCCC(=O)OCC1=NC(=CC=C1)[S](=O)(=O)F" | 21 | "637509AE39023DDD" |
"C3BD84B3700A6349_FCFB42CA76E715B0_6031_UN" | "CN(C)CCCCC(=O)OCC(C)(C)CNC1CCNC1" | 21 | "637509AE39023DDD" |
"CA62D386E8B0644D_72E8D1169A1538AB_6031_UN" | "CN(C)CCCCC(=O)OCC1=C(C=CC=C1)CCC=C" | 21 | "637509AE39023DDD" |
"99F74E94C7783728_725091BB63EE7D6F_6031_UN" | "CN(C)CCCCC(=O)OCC1CCC1C2=CC=CC=C2" | 21 | "637509AE39023DDD" |
"9CC834138A97EBA0_18F11FACEC3F90B6_6031_UN" | "CN(C)CCCCC(=O)OCC1=NC=C(C(C)(F)F)C=C1" | 21 | "637509AE39023DDD" |
"C3744677AD4E65B7_1636729FD1248534_6031_UN" | "CN(C)CCCCC(=O)OCCN2CCC1(COC1)CC2" | 21 | "637509AE39023DDD" |
"C6C3FB2919427EE3_45A6B60676EC7F93_6031_UN" | "CN(C)CCCCC(=O)OCC12CCCCN1CCCC2" | 21 | "637509AE39023DDD" |
"36846C719F04BACF_951797A812ED51FA_6031_UN" | "CN(C)CCCCC(=O)OCCC(N1CCN(C)CC1)=O" | 21 | "637509AE39023DDD" |
"67CB8D4B7AEA90C7_FFF14044B10B2357_6031_DP" | "CN(C)CCCCC(=O)OCCCCCC1CCNCC1" | 21 | "637509AE39023DDD" |
"95B3FD38A2B201AC_726D57606D5195F1_6031_UN" | "CN(C)CCCCC(=O)OCC1OCCN(CC(C)C)C1" | 21 | "637509AE39023DDD" |
"79CD21796A763304_5BAF9E636BA58C1A_6031_UN" | "CN(C)CCCCC(=O)OCCCCCCCCCC=C" | 21 | "637509AE39023DDD" |
"FAF29348F4DBB53F_916DD0FCB7633BB4_6031_UN" | "CN(C)CCCCC(=O)OCC(C)CC1=CC=C(C=C1)F" | 21 | "637509AE39023DDD" |
"55DB2E7B788B987A_3DC19913ECC78DC2_6031_UN" | "CN(C)CCCCC(=O)OCCCSC1=C(N)C=NC=C1" | 21 | "637509AE39023DDD" |
"33AD9EC681CC4EDC_68400C3E8A85D515_6031_UN" | "CN(C)CCCCC(=O)OCCOC1=C(C=CC(=C1)Br)Cl" | 21 | "637509AE39023DDD" |
"F98C20CFF2CCFB94_E13C74A663F65405_6031_UN" | "CN(C)CCCCC(=O)OCC1=CC2=C(N=C1)C=CC=C2" | 21 | "637509AE39023DDD" |
"F43FF7B08DA48709_3FB87C639A5E11CD_6031_UN" | "CN(C)CCCCC(=O)OCC(N)C1=CC(=C(C=C1)Br)F" | 21 | "637509AE39023DDD" |
"F3DC9FCC25F9BB2E_0409B96797A11520_6031_UN" | "CN(C)CCCCC(=O)OCC1=C(N=CC=C1)C(F)(F)F" | 21 | "637509AE39023DDD" |
"CE80C9B463B4AD41_A77A63B1468A2CFA_6031_UN" | "CN(C)CCCCC(=O)OCC1=NC=C(C(=C1C)OC)C" | 21 | "637509AE39023DDD" |
"C9397AD618720A25_5CC514D9EC732B11_6031_UN" | "CN(C)CCCCC(=O)OCC2=NC1=C(C=CC(=C1)Cl)S2" | 21 | "637509AE39023DDD" |
"B2D35CDC370D58C2_0C36BCD1A35521F4_6031_UN" | "CN(C)CCCCC(=O)OCC1CCCC2=C1N=CC=C2" | 21 | "637509AE39023DDD" |
"6CCA5FA0D117D302_885A5C8B30BB28DB_6031_UN" | "CN(C)CCCCC(=O)OCC2(C)CC1=C(C=CC=C1)N2" | 21 | "637509AE39023DDD" |
"F7FEB010B500A171_A45DCC1A55E44366_6031_UN" | "CN(C)CCCCC(=O)OCC(NC)C1=CC(=CC=C1)F" | 21 | "637509AE39023DDD" |
"049B9868C1431DB4_69512D81769DFA1C_6031_UN" | "CN(C)CCCCC(=O)OCCNCC1=CC=N[N]1CC" | 21 | "637509AE39023DDD" |
"2A5CC72B2128CE2E_64AB5F0E1761C7EA_6031_UN" | "CN(C)CCCCC(=O)OCC1=CC=CC(=C1)OC(C)C" | 21 | "637509AE39023DDD" |
"5FDE2C90F4F17E04_90F34BF80B4DEB5C_6031_UN" | "CN(C)CCCCC(=O)OCC(CC1=C[N](C)N=C1)CN" | 21 | "637509AE39023DDD" |
"D708EAAFF882C2D2_65894AAC0E5AA576_6031_UN" | "CN(C)CCCCC(=O)OCC1=CN=C(OC)C=C1OC" | 21 | "637509AE39023DDD" |
"B7B855E8E3F0E8C8_CCB08710A6653066_6031_UN" | "CN(C)CCCCC(=O)OCC1=C(N(C)C)N=CC(=C1)Br" | 21 | "637509AE39023DDD" |
"DBFBBAE99348CD15_3E61CD17846A9778_6031_UN" | "CN(C)CCCCC(=O)OCC(CN)C1=C(C=CC=C1)Cl" | 21 | "637509AE39023DDD" |
"58B3A652C692D1A4_452077D1940765B6_6031_UN" | "CN(C)CCCCC(=O)OCC1=CC(=C(OC)C=C1)OC" | 21 | "637509AE39023DDD" |
"84A6DF3EF883FA4C_1B194C9E2A5D4B52_6031_DP" | "CN(C)CCCCC(=O)OCC1CNCC2=C1C=CC=C2" | 21 | "637509AE39023DDD" |
"CE8C5A70A2D8B55F_F2099E3F53B9CAE4_6031_UN" | "CN(C)CCCCC(=O)OCC1=C(OC(C)C)C=CN=C1" | 21 | "637509AE39023DDD" |
"71CF0BE1427A7021_08B32225573F02CF_6031_UN" | "CN(C)CCCCC(=O)OCC1=C(N=C(C)S1)C(F)(F)F" | 21 | "637509AE39023DDD" |
"5DFC0DAD3964EDE0_989E242A8C920AC6_6031_UN" | "CN(C)CCCCC(=O)OCC1=CN=C(OC(C)C)N=C1" | 21 | "637509AE39023DDD" |
"DB1EF1BFCECF5AD3_2D8842A97B986375_6031_UN" | "CN(C)CCCCC(=O)OCC1=C(C(C)(C)C)C=CC=C1" | 21 | "637509AE39023DDD" |
"EB12286A6B8292D8_0973B70B767DD017_6031_UN" | "CN(C)CCCCC(=O)OCCCOC1=NC(=CC=C1)Cl" | 21 | "637509AE39023DDD" |
"7FAB12F8B9553D87_6761CE0DEDADE892_6031_UN" | "CN(C)CCCCC(=O)OCC1=C(CC)C=CC=C1OC" | 21 | "637509AE39023DDD" |
"18661AB007C71137_2AAA89440ECB7E41_6031_UN" | "CN(C)CCCCC(=O)OCC1=COC2=C1C(CCC2)=O" | 21 | "637509AE39023DDD" |
"9C2B20F84FFD24B6_C43D4AE2CEF4F0BA_6031_UN" | "CN(C)CCCCC(=O)OCC3CN1CC2CC1(C2)CO3" | 21 | "637509AE39023DDD" |
"D531004724F860E5_E9CFD272AF038516_6031_UN" | "CN(C)CCCCC(=O)OCC(CN)CC1=NC=CC=C1" | 21 | "637509AE39023DDD" |
"139F678E01337DF5_1E2289B70F50B9DC_6031_UN" | "CN(C)CCCCC(=O)OCC1=CC=C(C=C1)C#CCF" | 21 | "637509AE39023DDD" |
"1D914F4C73E904B0_9327D53F2D30A702_6031_UN" | "CN(C)CCCCC(=O)OCC1=C(N=CC(=C1)C(C)C)Cl" | 21 | "637509AE39023DDD" |
"F1ED39780BA712B3_92FC468F42B08C56_6031_UN" | "CN(C)CCCCC(=O)OCC(N)C1=CC(=C(C=C1)Cl)F" | 21 | "637509AE39023DDD" |
"3847E2C1C5FDE35F_80CBE68D67CEA798_6031_UN" | "CN(C)CCCCC(=O)OCC1=CN=C2C=CC(=N[N]12)Cl" | 21 | "637509AE39023DDD" |
"EBE0CB102ECB8A24_277C0AB1D49429DF_6031_UN" | "CN(C)CCCCC(=O)OC[C@H]1NCC[C@@H](C(C)(C)C)C1" | 21 | "637509AE39023DDD" |
"E5F56D9C55580404_3DA8BBE7DDCB308F_6031_UN" | "CN(C)CCCCC(=O)OCCNCC1=CC=C(C)C=C1" | 21 | "637509AE39023DDD" |
"A8635F1607E187DA_1D4A1794CDE9AB60_6031_UN" | "CN(C)CCCCC(=O)OCCC(N)C1=CC=C(C=C1)Cl" | 21 | "637509AE39023DDD" |
"D7B684DEAF7C6DA0_E4BAA6E38A557BAB_6031_UN" | "CN(C)CCCCC(=O)OCC1=NC(=CC=C1)OC(F)F" | 21 | "637509AE39023DDD" |
"2FAF6F94AD27B969_62C294755CE0BDC3_6031_UN" | "CN(C)CCCCC(=O)OCC1=C(OC(=C1)C)C(F)(F)F" | 21 | "637509AE39023DDD" |
"6BC81F395EF4FE7D_61FD98B4600F92D2_6031_UN" | "CN(C)CCCCC(=O)OC[C@@]1(C)COC[C@H]2CCCN12" | 21 | "637509AE39023DDD" |
"9A8820B835A48F70_72916C4A4D66CC3A_6031_UN" | "CN(C)CCCCC(=O)OCC(C1=CC(=CC(=C1)C)C)N" | 21 | "637509AE39023DDD" |
"34BAC6C8A399BABB_FFCD6B9FCFD89E99_6031_UN" | "CN(C)CCCCC(=O)OCC1CCC(OC(C)C)CC1" | 21 | "637509AE39023DDD" |
"ED49C5C58BB830C0_6F0417047D9E5DC6_6031_UN" | "CN(C)CCCCC(=O)OCC1=NC(=C(OC)C=C1)OC" | 21 | "637509AE39023DDD" |
"5C3AF21EC9689AE7_754B40994827FDB4_6031_UN" | "CN(C)CCCCC(=O)OCC1=NC(=CC=N1)C(F)(F)F" | 21 | "637509AE39023DDD" |
"C99C5DEAC9AD5335_F8484BDB3919DF5F_6031_UN" | "CN(C)CCCCC(=O)OCC1=C(C=CC(=C1)N=[N]#N)F" | 21 | "637509AE39023DDD" |
"8A00DF319C13FEA5_6211BD48A313708D_6031_DP" | "O(C(=O)[C@@H]1CCCN1)CC(CN)CC2=C(C=CC(=C2)Br)F" | 21 | "04AAD7AFBD9BE043" |
"FE6BA98B895F6332_16A18433F97D1893_6031_DP" | "O(C(=O)[C@@H]1CCCN1)CC(CN)CC2=CC(=CC(=C2)F)Br" | 21 | "04AAD7AFBD9BE043" |
"32319C29F0297B60_2DD6CB7E994A9D52_6031_DP" | "O(C(=O)[C@@H]1CCCN1)CC2(CCNCC2)C3=CC=CC=C3" | 21 | "04AAD7AFBD9BE043" |
"BC1D0622D300CDED_22EC704AA981A8C3_6031_DP" | "O(C(=O)[C@@H]1CCCN1)CC34OC2(CCNCC2)C(C3)(N)C4" | 21 | "04AAD7AFBD9BE043" |
"336521D10254DBC8_F9E9ADB2BB69BC10_6031_DP" | "O(C(=O)[C@@H]1CCCN1)CC(CN)CC2=CC(=C(C=C2)F)Br" | 21 | "04AAD7AFBD9BE043" |
"D67E87A641074CDD_BB94BA78990FD88E_6031_UN" | "CC1=C(SC2=C1C=CC=C2)C(=O)C(=O)OCC3=COC=C3" | 21 | "0BB23A64081A1340" |
"84125FDB2D9C3537_0EEC3A08B87CD35A_6031_UN" | "CC1=C(SC2=C1C=CC=C2)C(=O)C(=O)OCCCCCC" | 21 | "0BB23A64081A1340" |
"956AF48636FFDBFC_9F9D786AF6004AC8_6031_UN" | "CC1=C(SC2=C1C=CC=C2)C(=O)C(=O)OCCCC(C)=O" | 21 | "0BB23A64081A1340" |
"7D5D29F9E95CC01B_95C638657F4A9556_6031_UN" | "CC1=C(SC2=C1C=CC=C2)C(=O)C(=O)OCCCCOC" | 21 | "0BB23A64081A1340" |
"A373D19DD5F9BDE5_30A284CCF3ECDA84_6031_UN" | "CC1=C(SC2=C1C=CC=C2)C(=O)C(=O)OCC3=CSC=C3" | 21 | "0BB23A64081A1340" |
"C2A59F2AF64D940F_1FE822DBE439CC95_6031_UN" | "CC1=C(SC2=C1C=CC=C2)C(=O)C(=O)OCCCCCCl" | 21 | "0BB23A64081A1340" |
"50CAA0F4A0EE7F3F_9DC08E13F824B082_6031_UN" | "CC1=C(SC2=C1C=CC=C2)C(=O)C(=O)OCCNC(C)C" | 21 | "0BB23A64081A1340" |
"A59E9F607F108BB1_658F417F3154CFBA_6031_UN" | "CC1=C(SC2=C1C=CC=C2)C(=O)C(=O)OCCCOCC" | 21 | "0BB23A64081A1340" |
"6D7C3605D86F8233_758697C12663C5D7_6031_UN" | "CC1=C(SC2=C1C=CC=C2)C(=O)C(=O)OCCSC(N)=N" | 21 | "0BB23A64081A1340" |
"4D98D85B006B6233_7350240FF2E8AE2C_6031_UN" | "CC1=C(SC2=C1C=CC=C2)C(=O)C(=O)OCC3=CN=C[NH]3" | 21 | "0BB23A64081A1340" |
"D7852E97649E99F3_B229C553194E97A4_6031_UN" | "CC1=C(SC2=C1C=CC=C2)C(=O)C(=O)OCC3CCOC3" | 21 | "0BB23A64081A1340" |
"ABC55ADF7EF5993D_0A03AEE700EA8949_6031_UN" | "CC1=C(SC2=C1C=CC=C2)C(=O)C(=O)OCCNC3CC3" | 21 | "0BB23A64081A1340" |
"00B63CD0D686993C_1BFFFABDC0D1A054_6031_UN" | "CC1=C(SC2=C1C=CC=C2)C(=O)C(=O)OCCC(OC)=O" | 21 | "0BB23A64081A1340" |
"0A8C87F948EE492C_770981E883FED871_6031_UN" | "CC1=C(SC2=C1C=CC=C2)C(=O)C(=O)OCC(CC)(C)N" | 21 | "0BB23A64081A1340" |
"C320724CE0D624C9_4CC5567E1C1B20F7_6031_UN" | "CC1=C(SC2=C1C=CC=C2)C(=O)C(=O)OCC3CCCN3" | 21 | "0BB23A64081A1340" |
"38F05181A6545677_8C7C57AF97CC68FA_6031_DP" | "CC1=C(SC2=C1C=CC=C2)C(=O)C(=O)OCC3CCNC3" | 21 | "0BB23A64081A1340" |
"5E701CE2FC0A983E_B8099BF648B719C3_6031_UN" | "CC1=C(SC2=C1C=CC=C2)C(=O)C(=O)OC[C@H]3CNCC3" | 21 | "0BB23A64081A1340" |
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