product_name stringlengths 43 43 | product_smiles stringlengths 23 83 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
"49ECBECC117B1F4E_01ECA64DFA37F0D6_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC(C(C)(C)F)(C)F" | 21 | "79446391EAEAB890" |
"333F71B1BE71DE75_857848C4376C9279_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2C(F)(F)C23CC3" | 21 | "79446391EAEAB890" |
"CB46A1A89A25EF51_4C5B9B2242BEA5A1_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCCOCCCN" | 21 | "79446391EAEAB890" |
"E8A496EFE3F5B0D7_FB8FEDA631A79042_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OC[C@H]3[C@@H]2C[C@@H]2[C@@H](N)C3" | 21 | "79446391EAEAB890" |
"533752A81C825054_2E5D0540555B4B3A_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=CN=C2)Cl" | 21 | "79446391EAEAB890" |
"FC45257614950464_26059B56D60C160C_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCC(=O)CCC#C" | 21 | "79446391EAEAB890" |
"E4448DAEF6F6E769_FCC6AFF149DC11DA_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC(OCC(C)C)C" | 21 | "79446391EAEAB890" |
"D4D3D1C84B95FFC3_6C93432FA392CB0B_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OC[C@H]2NCC3(C2)CC3" | 21 | "79446391EAEAB890" |
"3067A7F898484545_7524CD0B4D64736E_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2(CN)CC=CC2" | 21 | "79446391EAEAB890" |
"F9606CD8E9B76F15_D884C3ECAE662664_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCN(C)C(=O)CBr" | 21 | "79446391EAEAB890" |
"080B5E69718E4AEC_9DC95FD7F644FCA4_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2(OCC)CNC2" | 21 | "79446391EAEAB890" |
"70AE9504FB4B4962_60C25505DA06FF65_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2(N)CCCOC2" | 21 | "79446391EAEAB890" |
"F233A0FC226B3FB3_C39B5BF052228CE6_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCCC2=NC=C[NH]2" | 21 | "79446391EAEAB890" |
"57016CE052079C9A_145D61E9FA38F5E4_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2C[C@](CN)(C2)F" | 21 | "79446391EAEAB890" |
"5D23F6539CE5204D_068F8F8CC1F3F3B7_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2C[C@H]2C(OC)=O" | 21 | "79446391EAEAB890" |
"0C337C209481FAFD_3BDDA720CC142627_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H](C(SC)(C)C)N" | 21 | "79446391EAEAB890" |
"6A0D3C6E53A81F9E_B45F0BC6308FF26C_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC#CC2=CC=CS2" | 21 | "79446391EAEAB890" |
"2DFAA7BBFA0DB492_8E9F50AD65BA3B69_6031_DP" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2CNCCNC2" | 21 | "79446391EAEAB890" |
"38D79CA3A9B95C7B_CB7AE70798CC2529_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2(CCC2)C3CO3" | 21 | "79446391EAEAB890" |
"69C18F11AA98623F_F6C0FB51E7A36B4C_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC(CC(C)(F)F)N" | 21 | "79446391EAEAB890" |
"1FB303CB31A84501_F2C7CEF41DA8CEF3_6031_DP" | "CC(C)N1N=C(CCC1=O)C(=O)OCCC2(CNC2)CN" | 21 | "79446391EAEAB890" |
"3F3D758741761E29_B4FA41DB5AAB281F_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OC[C@]23[C@](C)(C2)CNC3" | 21 | "79446391EAEAB890" |
"3BDAEA6180EC8277_93565BCE1B44050A_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2=CN=C(N)N=C2" | 21 | "79446391EAEAB890" |
"B815E76AED2D12D5_B6182008A18D3CDD_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2(C)COC(=O)C2" | 21 | "79446391EAEAB890" |
"BDA4F1586A12950F_A709D718E059D74C_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OC[C@H]2C[C@@H]2C(OC)=O" | 21 | "79446391EAEAB890" |
"74C78178AF6B5AB3_2846F113C32D4030_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OC[C@H]2C[C@](CN)(C2)F" | 21 | "79446391EAEAB890" |
"5CD188EA5FA57870_2AA404E67B79DB2B_6031_DP" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2CCNCC2N" | 21 | "79446391EAEAB890" |
"2E1FA9077011018F_CE9551168682F245_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2CNC[C@@H](C)O2" | 21 | "79446391EAEAB890" |
"2496AAAF24D2D807_FD180E98C8ED69F0_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC(CN(C)C)(F)F" | 21 | "79446391EAEAB890" |
"1EBF7C8B0029E47E_A569E252AB65FAD1_6031_DP" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2C(CCNC2)N" | 21 | "79446391EAEAB890" |
"EBA7BFF6A944F1C8_D4F072DA0229A523_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCOC2CNCC2" | 21 | "79446391EAEAB890" |
"09975818FC27D488_0EA4346210313AC2_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC23CC(C)(C2)OC3" | 21 | "79446391EAEAB890" |
"23C6FFA81DD6B128_5F496CB76538AF48_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2=N[N](C)C(=C2)Cl" | 21 | "79446391EAEAB890" |
"4D627F96CC1BA6BE_9037CB467F50428E_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=NO2)CCl" | 21 | "79446391EAEAB890" |
"19E405FAF595FD70_26B419B351F5D162_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2C3CCOCC23" | 21 | "79446391EAEAB890" |
"D8462AFD55E48578_758E2EF87DEBE027_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2=N[N](C)N=C2Br" | 21 | "79446391EAEAB890" |
"85BBF0B54A4FF3EF_866465F12F68D62B_6031_DP" | "CC(C)N1N=C(CCC1=O)C(=O)OCCCCCCCN" | 21 | "79446391EAEAB890" |
"89615CCEA947A295_F31919D04EF4B5D8_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCC(C(C)(C)C)N" | 21 | "79446391EAEAB890" |
"15B85226228728D8_11384232F2C5343B_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC[C@]23C[C@H]2CCC3" | 21 | "79446391EAEAB890" |
"49C771B664929270_3AD44FD869789BC4_6031_DP" | "CC(C)N1N=C(CCC1=O)C(=O)OCCNCCC(O)=O" | 21 | "79446391EAEAB890" |
"064085E85B122E90_2AD3210409C0824D_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C)CCCC2" | 21 | "79446391EAEAB890" |
"588259964CF145A1_451D1E50BA811798_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C)N=C(S2)Br" | 21 | "79446391EAEAB890" |
"079EEE3DEE9C6C5E_F93E5DD16C0C14E9_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC[S](=O)(=O)CCBr" | 21 | "79446391EAEAB890" |
"1F462C76E6F2A277_CBCD58E6128A67EA_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=N[NH]2)CN" | 21 | "79446391EAEAB890" |
"D4CBC0ADA534ACF4_E264CFBDBB1BE10B_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2C(C)(CNC2)C" | 21 | "79446391EAEAB890" |
"BD735B4A2DE2C2B1_0A6713F960AFDA6A_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2C3CCCOC23" | 21 | "79446391EAEAB890" |
"2AB970507B99E3C7_20A65E5323714BB8_6031_DP" | "CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2CNCC[C@H]2N" | 21 | "79446391EAEAB890" |
"2EB92756EB90F149_D972EEF92F0D859D_6031_DP" | "CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2CCNC[C@H]2N" | 21 | "79446391EAEAB890" |
"D663B401954219B5_8082D6840CA396AF_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCC(NC)C(F)F" | 21 | "79446391EAEAB890" |
"24427BCD503B9A35_72FBAED0E9B0F4CC_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(Br)SC(=N2)C" | 21 | "79446391EAEAB890" |
"830A6DD5BA3C9260_708B875A0562D470_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCN(C(OC)=O)C" | 21 | "79446391EAEAB890" |
"670001D171449672_5F0EA832405058A7_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCSC2=NC=C[NH]2" | 21 | "79446391EAEAB890" |
"1D32A09764075337_B2F8F30CB776CAD7_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCC2=CC=C(Cl)S2" | 21 | "79446391EAEAB890" |
"0F9CFD16243D3869_9C8F6E5C385540A7_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC(CN)(CN)CN" | 21 | "79446391EAEAB890" |
"235138E041C5C5E3_96C44E5412F8E72B_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC(CBr)(CBr)CBr" | 21 | "79446391EAEAB890" |
"6DBE34D0C7250AF4_3F07960C4F4DC57E_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCN(CCNC)C" | 21 | "79446391EAEAB890" |
"55131553D9FAE236_49A27640B324E653_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCOCC(F)(F)F" | 21 | "79446391EAEAB890" |
"63660165AA02AF68_B3211482ADB60898_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC=C(C=C2)Br" | 21 | "79446391EAEAB890" |
"B69A958A1E20C8EB_B87EE26FE64E6533_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC(=CC=C2)Br" | 21 | "79446391EAEAB890" |
"65A7258EB6CDA76A_4420A5691C1EB7CB_6031_DP" | "CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2C[C@@H](OC)CN2" | 21 | "79446391EAEAB890" |
"928DE8B5D0AE6811_E810FC35F8C02831_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2CNCCC2C" | 21 | "79446391EAEAB890" |
"49B31A9B53201DAC_5101A5A4A215C529_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCCC[S](=O)(=O)O" | 21 | "79446391EAEAB890" |
"E9343AF06C71903A_FA65FAD6705442C4_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCCCCN(C)C" | 21 | "79446391EAEAB890" |
"E0EBA6B2EDA80D43_EE1D0BEEA2DC16E3_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2=CN=C([N]2C)S" | 21 | "79446391EAEAB890" |
"124DDEB6B3F4D20E_1194DBE4FE4204F7_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC(CC(C)C)CN" | 21 | "79446391EAEAB890" |
"33B35703978F2E74_98B9B39C4285B5BA_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2=C[N](N=C2C)C" | 21 | "79446391EAEAB890" |
"F3BD88FDC93E0F05_CE402E93E0400E1E_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCC(CC)(N)CC" | 21 | "79446391EAEAB890" |
"495689D60C526914_3EC1D9B3B0B94088_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2CCCC(F)C2" | 21 | "79446391EAEAB890" |
"972B7734D16FB5B7_58E973FE5AF80D54_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCC2=CC=CC=C2" | 21 | "79446391EAEAB890" |
"3DA62FD998875CA6_9EAED15B79660C19_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCCC(C)(C)C#N" | 21 | "79446391EAEAB890" |
"32692DC4D74EE884_EE6D31F834A6E0D9_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCCCCC(C)N" | 21 | "79446391EAEAB890" |
"C59FD8B581300651_E194077FEF0ACF33_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2COCCN2C" | 21 | "79446391EAEAB890" |
"6456C94A00A6C151_0D7CA81F4F2C4203_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC(C)(N)CC(F)F" | 21 | "79446391EAEAB890" |
"226D992DE2FAC8D3_3C0413FED877981C_6031_DP" | "CC(C)N1N=C(CCC1=O)C(=O)OCCOCCC(O)=O" | 21 | "79446391EAEAB890" |
"F8563A7CE5E05025_6F4C0D02E18A52B2_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC(N)C2=CSC=N2" | 21 | "79446391EAEAB890" |
"43B8507E16D5B5F4_7B49FF035FCF0B49_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2CCCCN2C" | 21 | "79446391EAEAB890" |
"B698F7BB3DA175D2_CCFB6096E9F7E95B_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OC[C@H](C(SC)(C)C)N" | 21 | "79446391EAEAB890" |
"8B2A36C2C657834E_FA2B5B7FCC57A0B8_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC(N(CC)CC)C" | 21 | "79446391EAEAB890" |
"FD87DC4B9C25382D_E11264898AE2ACBB_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OC[C@H]2CC[C@H](N)CC2" | 21 | "79446391EAEAB890" |
"CB2DEBD11EA1FCA0_8ADA7417BD0028CB_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC(CC)(CC)CC" | 21 | "79446391EAEAB890" |
"5CC8DCF721FF4118_ACAED9B7FBFFEFD0_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2=CN=C(C)C=C2" | 21 | "79446391EAEAB890" |
"E7C54335DD106814_5B287F9CC9BD2347_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCCSC(F)(F)F" | 21 | "79446391EAEAB890" |
"968D5B04CE901E7B_BDAD5377EA79E650_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OC2=C(C)OC=CC2=S" | 21 | "79446391EAEAB890" |
"BA6DC8B7EFDA3FA5_460A96E6826D8A02_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2(CN)CCOC2" | 21 | "79446391EAEAB890" |
"E11AF1D344716AD3_72DA66538EC3265B_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(N=C(C)O2)C" | 21 | "79446391EAEAB890" |
"E390133E08329826_5397EB04517E30E3_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(N=CC=C2)Cl" | 21 | "79446391EAEAB890" |
"C6BAB0724ACEB5B3_1023374FFC6A929A_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2CNCC(C)C2" | 21 | "79446391EAEAB890" |
"928FCA8BD0BBCB9A_482D2F3535FB4C20_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC=C(C=C2)F" | 21 | "79446391EAEAB890" |
"BB5BCC9F16D618FF_64A45CB63D21EAD8_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC(C(CCC)C)N" | 21 | "79446391EAEAB890" |
"0175E0E2BCE10BDA_FD53F91D2B11A32A_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C)[N](N=C2)C" | 21 | "79446391EAEAB890" |
"C69397350CB293A1_E9DF29F9738EB6C7_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2(CC(C)C)CC2" | 21 | "79446391EAEAB890" |
"7BB1329407F0E4D3_8779A9FA454F2894_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC(CCCC)(C)N" | 21 | "79446391EAEAB890" |
"821B5B72DD2628B0_EBA2CB21DC4DBF1B_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC(C)(C)CC(=N)N" | 21 | "79446391EAEAB890" |
"ACC6CF54DFD8B31A_BAEBB0DF5A8E59D5_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC[C@@H]2C[C@H](N)CC2" | 21 | "79446391EAEAB890" |
"453232EBA5CEAE76_2BF0B80C31DA83ED_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OC[C@H]2NC[C@H](C)CC2" | 21 | "79446391EAEAB890" |
"2A27CCC075F91272_7419326C681FE401_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2CCCC(=O)C2" | 21 | "79446391EAEAB890" |
"83F458460BF8483A_9F422576F43D7579_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCCC2CCC(C)O2" | 21 | "79446391EAEAB890" |
"1C6EB5C245FB9CCA_89802F37720F2194_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2=CCSC2(C)C" | 21 | "79446391EAEAB890" |
"7772FA2B24D14D13_39B2C136C852435E_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2(F)CCCOC2" | 21 | "79446391EAEAB890" |
"AC3198AA9C166ED4_06166112C233BFDA_6031_UN" | "CC(C)N1N=C(CCC1=O)C(=O)OCC2CCC(C)(C)N2" | 21 | "79446391EAEAB890" |
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