product_name stringlengths 43 43 | product_smiles stringlengths 23 83 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
"991DB56FC20046FC_506180ED70E61D6F_6031_DP" | "COCCNCCC(=O)OCCC1=CC(=NC=C1N)OC" | 21 | "0BBE87B2D07111D9" |
"6FD46F26DB335153_D24B65A13C8D86BB_6031_UN" | "COCCNCCC(=O)OCC1CCNC12CCOCC2" | 21 | "0BBE87B2D07111D9" |
"77D9741E49F2CCDD_B9D44D7B995D3A1F_6031_UN" | "COCCNCCC(=O)OCC1=NC(=CC=C1)[S](=O)(=O)F" | 21 | "0BBE87B2D07111D9" |
"E0AB74DC19DCFE33_9430CCD69F9439B4_6031_UN" | "COCCNCCC(=O)OCC(C)(C)CNC1CCNC1" | 21 | "0BBE87B2D07111D9" |
"6167BDEC80E9FAD2_1A235F0A736614AF_6031_UN" | "COCCNCCC(=O)OCC1=C(C=CC=C1)CCC=C" | 21 | "0BBE87B2D07111D9" |
"F392086E07222D0F_1A9B1FA78A9D516B_6031_UN" | "COCCNCCC(=O)OCC1CCC1C2=CC=CC=C2" | 21 | "0BBE87B2D07111D9" |
"33C42FADF382484A_703A91B0054CBCB2_6031_UN" | "COCCNCCC(=O)OCC1=NC=C(C(C)(F)F)C=C1" | 21 | "0BBE87B2D07111D9" |
"C90CFC23737D7F01_7EFDFC833857A930_6031_UN" | "COCCNCCC(=O)OCCN2CCC1(COC1)CC2" | 21 | "0BBE87B2D07111D9" |
"538F5EAD2C1259B3_2D6D381A9F9F5397_6031_UN" | "COCCNCCC(=O)OCC12CCCCN1CCCC2" | 21 | "0BBE87B2D07111D9" |
"CA752FEAB9F5E864_FDDC19B4FB9E7DFE_6031_UN" | "COCCNCCC(=O)OCCC(N1CCN(C)CC1)=O" | 21 | "0BBE87B2D07111D9" |
"6D5C3E3B3DE469DF_973ACE5858780F53_6031_DP" | "COCCNCCC(=O)OCCCCCC1CCNCC1" | 21 | "0BBE87B2D07111D9" |
"6C98080229494B53_1AA6D97C8422B9F5_6031_UN" | "COCCNCCC(=O)OCC1OCCN(CC(C)C)C1" | 21 | "0BBE87B2D07111D9" |
"5456960E6ABA9DB0_3364107F82D6A01E_6031_UN" | "COCCNCCC(=O)OCCCCCCCCCC=C" | 21 | "0BBE87B2D07111D9" |
"E9E21FA150D2C967_F9A65EE05E1017B0_6031_UN" | "COCCNCCC(=O)OCC(C)CC1=CC=C(C=C1)F" | 21 | "0BBE87B2D07111D9" |
"77D076B6E9463041_550A170F05B4A1C6_6031_UN" | "COCCNCCC(=O)OCCCSC1=C(N)C=NC=C1" | 21 | "0BBE87B2D07111D9" |
"8A312462F916CF88_008B822263F6F911_6031_UN" | "COCCNCCC(=O)OCCOC1=C(C=CC(=C1)Br)Cl" | 21 | "0BBE87B2D07111D9" |
"AB5CAADCDA91E46D_89F7FABA8A857801_6031_UN" | "COCCNCCC(=O)OCC1=CC2=C(N=C1)C=CC=C2" | 21 | "0BBE87B2D07111D9" |
"7EE7362079F5CF43_5773F27F732D3DC9_6031_UN" | "COCCNCCC(=O)OCC(N)C1=CC(=C(C=C1)Br)F" | 21 | "0BBE87B2D07111D9" |
"BC11159FE26CFFF6_6CC2377B7ED23924_6031_UN" | "COCCNCCC(=O)OCC1=C(N=CC=C1)C(F)(F)F" | 21 | "0BBE87B2D07111D9" |
"AA8014DBDDD2E009_CFB1EDADAFF900FE_6031_UN" | "COCCNCCC(=O)OCC1=NC=C(C(=C1C)OC)C" | 21 | "0BBE87B2D07111D9" |
"B89CD273A01D20CE_340E9AC505000715_6031_UN" | "COCCNCCC(=O)OCC2=NC1=C(C=CC(=C1)Cl)S2" | 21 | "0BBE87B2D07111D9" |
"AD1381C2E7900A48_64FD32CD4A260DF0_6031_UN" | "COCCNCCC(=O)OCC1CCCC2=C1N=CC=C2" | 21 | "0BBE87B2D07111D9" |
"63E6FF44CC1371B4_E091D297D9C804DF_6031_UN" | "COCCNCCC(=O)OCC2(C)CC1=C(C=CC=C1)N2" | 21 | "0BBE87B2D07111D9" |
"C6D038DE6C4AD995_CC964206BC976F62_6031_UN" | "COCCNCCC(=O)OCC(NC)C1=CC(=CC=C1)F" | 21 | "0BBE87B2D07111D9" |
"56D2BB26A869CD86_019AA39D9FEED618_6031_UN" | "COCCNCCC(=O)OCCNCC1=CC=N[N]1CC" | 21 | "0BBE87B2D07111D9" |
"525D791B4AAB25B1_0C60D112FE12EBEE_6031_UN" | "COCCNCCC(=O)OCC1=CC=CC(=C1)OC(C)C" | 21 | "0BBE87B2D07111D9" |
"EE143E489D6A63AB_F838C5E4E23EC758_6031_UN" | "COCCNCCC(=O)OCC(CC1=C[N](C)N=C1)CN" | 21 | "0BBE87B2D07111D9" |
"05BA9282D92A2093_0D42C4B0E7298972_6031_UN" | "COCCNCCC(=O)OCC1=CN=C(OC)C=C1OC" | 21 | "0BBE87B2D07111D9" |
"79849119C310AB59_A47B090C4F161C62_6031_UN" | "COCCNCCC(=O)OCC1=C(N(C)C)N=CC(=C1)Br" | 21 | "0BBE87B2D07111D9" |
"6D9B454A36EAD48A_56AA430B6D19BB7C_6031_UN" | "COCCNCCC(=O)OCC(CN)C1=C(C=CC=C1)Cl" | 21 | "0BBE87B2D07111D9" |
"81459136F13D3FA3_2DEBF9CD7D7449B2_6031_UN" | "COCCNCCC(=O)OCC1=CC(=C(OC)C=C1)OC" | 21 | "0BBE87B2D07111D9" |
"02EDD2E7EDFC09A9_73D2C282C32E6756_6031_DP" | "COCCNCCC(=O)OCC1CNCC2=C1C=CC=C2" | 21 | "0BBE87B2D07111D9" |
"4D83584F5F17E8AC_9AC21023BACAE6E0_6031_UN" | "COCCNCCC(=O)OCC1=C(OC(C)C)C=CN=C1" | 21 | "0BBE87B2D07111D9" |
"DE19187E856B8C84_6078AC39BE4C2ECB_6031_UN" | "COCCNCCC(=O)OCC1=C(N=C(C)S1)C(F)(F)F" | 21 | "0BBE87B2D07111D9" |
"FBE8286414A51B2A_F055AA3665E126C2_6031_UN" | "COCCNCCC(=O)OCC1=CN=C(OC(C)C)N=C1" | 21 | "0BBE87B2D07111D9" |
"028EC803774425F4_4543CCB592EB4F71_6031_UN" | "COCCNCCC(=O)OCC1=C(C(C)(C)C)C=CC=C1" | 21 | "0BBE87B2D07111D9" |
"365F8936BE72DA17_61B839179F0EFC13_6031_UN" | "COCCNCCC(=O)OCCCOC1=NC(=CC=C1)Cl" | 21 | "0BBE87B2D07111D9" |
"1B3595E4076A5461_0FAA401104DEC496_6031_UN" | "COCCNCCC(=O)OCC1=C(CC)C=CC=C1OC" | 21 | "0BBE87B2D07111D9" |
"9A99E109C84B3834_42610758E7B85245_6031_UN" | "COCCNCCC(=O)OCC1=COC2=C1C(CCC2)=O" | 21 | "0BBE87B2D07111D9" |
"C63F7A827F08AE7B_ACF6C4FE2787DCBE_6031_UN" | "COCCNCCC(=O)OCC3CN1CC2CC1(C2)CO3" | 21 | "0BBE87B2D07111D9" |
"63C55B523165DBFB_81045C6E4670A912_6031_UN" | "COCCNCCC(=O)OCC(CN)CC1=NC=CC=C1" | 21 | "0BBE87B2D07111D9" |
"86052409917F7FEC_76E907ABE62395D8_6031_UN" | "COCCNCCC(=O)OCC1=CC=C(C=C1)C#CCF" | 21 | "0BBE87B2D07111D9" |
"E91F7277F4EFB77A_FBEC5B23C4438B06_6031_UN" | "COCCNCCC(=O)OCC1=C(N=CC(=C1)C(C)C)Cl" | 21 | "0BBE87B2D07111D9" |
"C21978E47F485961_FA37C893ABC3A052_6031_UN" | "COCCNCCC(=O)OCC(N)C1=CC(=C(C=C1)Cl)F" | 21 | "0BBE87B2D07111D9" |
"235A306EF79E7B2A_E80068918EBD8B9C_6031_UN" | "COCCNCCC(=O)OCC1=CN=C2C=CC(=N[N]12)Cl" | 21 | "0BBE87B2D07111D9" |
"4D0B0FD283B1629D_4FB784AD3DE705DB_6031_UN" | "COCCNCCC(=O)OC[C@H]1NCC[C@@H](C(C)(C)C)C1" | 21 | "0BBE87B2D07111D9" |
"AF32C3F1CF7D447D_556335FB34B81C8B_6031_UN" | "COCCNCCC(=O)OCCNCC1=CC=C(C)C=C1" | 21 | "0BBE87B2D07111D9" |
"ABDED083A35435FE_75819988249A8764_6031_UN" | "COCCNCCC(=O)OCCC(N)C1=CC=C(C=C1)Cl" | 21 | "0BBE87B2D07111D9" |
"70521448DC3C04A6_8C7128FF632657AF_6031_UN" | "COCCNCCC(=O)OCC1=NC(=CC=C1)OC(F)F" | 21 | "0BBE87B2D07111D9" |
"8B4B4FBF9118C631_0A091A69B59391C7_6031_UN" | "COCCNCCC(=O)OCC1=C(OC(=C1)C)C(F)(F)F" | 21 | "0BBE87B2D07111D9" |
"D1219EB400613EA4_093616A8897CBED6_6031_UN" | "COCCNCCC(=O)OC[C@@]1(C)COC[C@H]2CCCN12" | 21 | "0BBE87B2D07111D9" |
"A156B17A7FA9224F_1A5AE256A415E03E_6031_UN" | "COCCNCCC(=O)OCC(C1=CC(=CC(=C1)C)C)N" | 21 | "0BBE87B2D07111D9" |
"CE832690EBACC20C_9706E58326ABB29D_6031_UN" | "COCCNCCC(=O)OCC1CCC(OC(C)C)CC1" | 21 | "0BBE87B2D07111D9" |
"09E48C862D0CBD65_07CF991894ED71C2_6031_UN" | "COCCNCCC(=O)OCC1=NC(=C(OC)C=C1)OC" | 21 | "0BBE87B2D07111D9" |
"FBAF9A7DC00565B5_1D80CE85A154D1B0_6031_UN" | "COCCNCCC(=O)OCC1=NC(=CC=N1)C(F)(F)F" | 21 | "0BBE87B2D07111D9" |
"EFD9AD53382CE5EE_9083C5C7D06AF35B_6031_UN" | "COCCNCCC(=O)OCC1=C(C=CC(=C1)N=[N]#N)F" | 21 | "0BBE87B2D07111D9" |
"02B29FAACEC0BE3E_E562F60D71634557_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OC3=COC(=CC3=O)CCl" | 21 | "8F3229890AEE7886" |
"C7DD7B0D4D156508_D71D7290649A5F36_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3=CC(=C(C)C=C3)N" | 21 | "8F3229890AEE7886" |
"325D5D29D4DCE58E_6F71F20D0F25F7A2_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC[N]3N=C(C)C=C3N" | 21 | "8F3229890AEE7886" |
"44AA7180B5370E2A_672035241E00EAF6_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3=NC=C[N]3C(F)F" | 21 | "8F3229890AEE7886" |
"04393D81A5F478CF_B71DC0BD47ED548E_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCCC3=C(C=CC=C3)F" | 21 | "8F3229890AEE7886" |
"3849C3E385BE2164_16DBA88DA1114189_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCCN3CCCNCC3" | 21 | "8F3229890AEE7886" |
"BCE1BB3A8E3C0CED_B143D49310B396A3_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3=CC(=CC=C3)C#N" | 21 | "8F3229890AEE7886" |
"99F677B7C0A46643_62F77136D300741A_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3=C(C=CC(=C3)Br)F" | 21 | "8F3229890AEE7886" |
"9EA01C117738CB09_6D9D193C0EFD8A21_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCCCC3=NN=C(N)[NH]3" | 21 | "8F3229890AEE7886" |
"926295DC67E62744_77EAC550B2F482ED_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3CC(F)(F)C3(F)F" | 21 | "8F3229890AEE7886" |
"3E3283A0D337EEA3_6D683A1E8F4FBCCC_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCCC3=CC=C(C=C3)F" | 21 | "8F3229890AEE7886" |
"0FC61944CF65FD22_3C7E957B88D27D25_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCCNC3=NC=CC=C3" | 21 | "8F3229890AEE7886" |
"CBA55512652E92B0_7FCE45523A58F467_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC[N]3N=C(C)C=C3C" | 21 | "8F3229890AEE7886" |
"F1DCA5966D38FB72_BE50BC7A229D15DC_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCCOC3CCCCC3" | 21 | "8F3229890AEE7886" |
"70C8128295A8C992_593C5B4315754079_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCCCOC3CCCC3" | 21 | "8F3229890AEE7886" |
"659EB95D036FA1D4_65BF1474772FDB2E_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCCNCCCCCC" | 21 | "8F3229890AEE7886" |
"CCD110471850C52E_14BA4A6E339568AB_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCCN3C=CC=CC3=O" | 21 | "8F3229890AEE7886" |
"3F9F0E7A656C96B0_3F1BC30B2DA7FC80_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3=CC(=C(N)N=C3)Cl" | 21 | "8F3229890AEE7886" |
"8E96CEA937B8F752_C77CCC30259C2EB2_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCCCOCC(F)(F)F" | 21 | "8F3229890AEE7886" |
"2F88646C5AD43175_B210AB39E163DCF0_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCCCC3=C[N](C)N=C3" | 21 | "8F3229890AEE7886" |
"701760F86D093846_83CA3D59355569D6_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCCCCN3CCCC3" | 21 | "8F3229890AEE7886" |
"331BACD1E250DCCE_60ED9458D3A474F3_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCCCNCC(F)(F)F" | 21 | "8F3229890AEE7886" |
"E80F7BCCD9A02005_E2E1379B0698F64D_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3=CC=CC(=C3)CN" | 21 | "8F3229890AEE7886" |
"4338A742B8D395C9_0EB4B79B7183F4B4_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3=CC(=C(C=C3)Cl)N" | 21 | "8F3229890AEE7886" |
"2589AB4CAF450BC0_03019F93DAC18277_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCCCN3CCOCC3" | 21 | "8F3229890AEE7886" |
"A947310E87FEE5A4_ADCA7E56668FF348_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCCNC3=CC=NC=C3" | 21 | "8F3229890AEE7886" |
"47DB7C04F4C471AE_CD603DF867EC4D7E_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCCN3CCC(C)CC3" | 21 | "8F3229890AEE7886" |
"1614B45F657BDFDB_82320B3DD89E83EF_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3(NC)CCCCC3" | 21 | "8F3229890AEE7886" |
"2B1F533699ADBBAB_7C60B8B910FB2952_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCCOC3CCCNC3" | 21 | "8F3229890AEE7886" |
"03D35BD41654C73E_51C88E5F578FD0D7_6031_DP" | "NC1(C2CCC(C1)CC2)C(=O)OCC(C)N3CCNCC3" | 21 | "8F3229890AEE7886" |
"2AB29481EFE10BDA_464A19B80E00772A_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCCCNCC(C)(C)C" | 21 | "8F3229890AEE7886" |
"03D35BD41654C73E_33456EB3277B79AF_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC(C)N3CCNCC3" | 21 | "8F3229890AEE7886" |
"433C1C3CD423D9DD_507FED273C056C35_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3=C(C=CC(=N3)Cl)Cl" | 21 | "8F3229890AEE7886" |
"A01D0614FB87A5C9_22E04C946B875F7E_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3CCCN3CC#C" | 21 | "8F3229890AEE7886" |
"2818C6DA9F876E55_7149BFF5DFF0CB83_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCCOC3=CN=CC=C3" | 21 | "8F3229890AEE7886" |
"B9EEB7701F19122E_D1EB3A225BFDB44B_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCCCCOCCCC" | 21 | "8F3229890AEE7886" |
"0845ED520296BD83_F017DB93AC9511AF_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3=C([N](N=C3C)C)Cl" | 21 | "8F3229890AEE7886" |
"7A48D58F548A03FC_3C3E4E9C64A1966C_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3=NN=C(CC)[N]3C" | 21 | "8F3229890AEE7886" |
"D1F25E84C8033AFF_934D9751B0E271C7_6031_DP" | "NC1(C2CCC(C1)CC2)C(=O)OCC3NC(OC3C)(C)C" | 21 | "8F3229890AEE7886" |
"836442133AB8C3BF_1D5DBCCBC29E97D6_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3=CN=C(OC)C=C3" | 21 | "8F3229890AEE7886" |
"CD130C4D31AAAD23_F42B36BFBA79951E_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3=C(C=CC(=N3)N)Cl" | 21 | "8F3229890AEE7886" |
"5AEE0100839CB732_14F5484482729D3D_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC(CC)N(CC)CC" | 21 | "8F3229890AEE7886" |
"56FD16AAA525F241_3297981E1654451B_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3=CC=CC(=N3)OC" | 21 | "8F3229890AEE7886" |
"71A46359431A169F_9701963FADB395C7_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC(N)C3CCCCC3" | 21 | "8F3229890AEE7886" |
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