product_name stringlengths 43 43 | product_smiles stringlengths 23 83 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
"983D57D9CAA05DFA_E9B2B794DF3A4B1D_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=NC(=C(C=C2)Cl)Cl" | 21 | "3EDCF825CD89C2E2" |
"372847A87454DCA4_74F15642B29BF874_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCC2CNCC(C)O2" | 21 | "3EDCF825CD89C2E2" |
"DAA75A5D66A47964_77632EA91A9B65D9_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=CC(=C(C=C2)Cl)Cl" | 21 | "3EDCF825CD89C2E2" |
"A388FEBFE2D53F1C_9BD7A0B336104EDD_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCOC2CCSCC2" | 21 | "3EDCF825CD89C2E2" |
"3639D2898F4D394B_28206D4BAE89E078_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2CCCCCCC2" | 21 | "3EDCF825CD89C2E2" |
"A49A04A53EC744D7_8310C53B3FA1E127_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC3(CN)CC2CC2C3" | 21 | "3EDCF825CD89C2E2" |
"8ECE6F0768C42AC5_1BA81C77D5CBB19B_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=C(C(=NC=C2)Br)Cl" | 21 | "3EDCF825CD89C2E2" |
"E08B482738C41C45_292C149E47771962_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OC[C@H]3[C@H]2CNC[C@H]2OC3" | 21 | "3EDCF825CD89C2E2" |
"2D0DCF9B0573B9E5_C18F943B15936F87_6031_DP" | "CC1=NN(C(C=C1)=O)CC(=O)OCC(C(OC(C)C)=O)N" | 21 | "3EDCF825CD89C2E2" |
"0C9E04657F1A4DD2_F345223478855FDD_6031_DP" | "CC1=NN(C(C=C1)=O)CC(=O)OC[C@H]2CCC[C@@H](CN)C2" | 21 | "3EDCF825CD89C2E2" |
"AAA37E98111E2498_BBD0FA43645F440F_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCCCC[S](C)(=O)=O" | 21 | "3EDCF825CD89C2E2" |
"5B25472B09228D72_62C71B92191A6DD9_6031_DP" | "CC1=NN(C(C=C1)=O)CC(=O)OC[C@H]3C[C@H]2CC[C@H](N2)C3" | 21 | "3EDCF825CD89C2E2" |
"8E1D9196A5295973_F793000BAFF01247_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2CNCC(C)(C)C2" | 21 | "3EDCF825CD89C2E2" |
"3A3F35943C532483_4A68AFC77D6FD5EB_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OC[C@H]2OC(C)(CNC2)C" | 21 | "3EDCF825CD89C2E2" |
"3A3F35943C532483_280681303ED413A3_6031_DP" | "CC1=NN(C(C=C1)=O)CC(=O)OC[C@@H]2CNCC(O2)(C)C" | 21 | "3EDCF825CD89C2E2" |
"56A5F1E80F5C7684_8426734E40925D86_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=C(C(=NO2)OC)Br" | 21 | "3EDCF825CD89C2E2" |
"78FD3B154CEEA755_B8AE5CE90B6700C4_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=C(C=CC(=C2)I)F" | 21 | "3EDCF825CD89C2E2" |
"99361B8E355A3154_1ABFB481BE1C7A66_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCCN(C(OC)=O)C" | 21 | "3EDCF825CD89C2E2" |
"38D47739F4678061_553CB74836FD7958_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCOC(N(CC)C)=O" | 21 | "3EDCF825CD89C2E2" |
"5C0441C9CEDD9C45_31FAD1559F7F49DF_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCOC(C(C)C)CN" | 21 | "3EDCF825CD89C2E2" |
"4F9F17737D5CE7C5_72828BB4776DF9F8_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCC[S](=O)(=O)CCBr" | 21 | "3EDCF825CD89C2E2" |
"DCE7226EC996F0F4_DD3816577453CF9E_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCC2N(C)CCOC2" | 21 | "3EDCF825CD89C2E2" |
"61A2CFB74F718587_D5BF016259FB17F9_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OC[C@@H]2OC(C)(CNC2)C" | 21 | "3EDCF825CD89C2E2" |
"F50BD25CF095E20E_010767BBF0FF64E0_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC[C@@H]2C[C@H]3CC[C@@H]2C3" | 21 | "3EDCF825CD89C2E2" |
"7AAC7E28D6C92EA6_E9BE4D24A380DAC2_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=C(C=NC=C2F)F" | 21 | "3EDCF825CD89C2E2" |
"B1B6E098F741A84F_3FAFC719012AE4B0_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCN2CCC(N)CC2" | 21 | "3EDCF825CD89C2E2" |
"49E7C52953A443C2_F89AB68ACC5AD770_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2CC[S](=O)(=O)CC2" | 21 | "3EDCF825CD89C2E2" |
"37F484CBE2249B18_C2282295C5073783_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=C(N=C(CC)O2)C" | 21 | "3EDCF825CD89C2E2" |
"4252E6E711BAA36E_B526C8BD32D467F0_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=CSC3=NC=C[N]23" | 21 | "3EDCF825CD89C2E2" |
"1046C6E8C73CCEAD_01D345BC71D24817_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCN[S](N(C)C)(=O)=O" | 21 | "3EDCF825CD89C2E2" |
"36F7459D1B5E3EB8_BFD54FA8C6A5831A_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC[N]2N=CC(=C2C)N" | 21 | "3EDCF825CD89C2E2" |
"1502B9FB28F7C7A4_C455AE2DD46F4C97_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC(C2=NN=C[N]2C)N" | 21 | "3EDCF825CD89C2E2" |
"769F0808F4C49BFF_68D71506ED1A8D1D_6031_DP" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2CC23CCNCC3" | 21 | "3EDCF825CD89C2E2" |
"3A90B8D25CA8EF73_63D7E4E011B85C67_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=C(C)C(=CC=C2)Br" | 21 | "3EDCF825CD89C2E2" |
"CD5D6AC92F33129B_17D81FA01423B0DC_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=C(C)C=CC=C2Cl" | 21 | "3EDCF825CD89C2E2" |
"FE629413D390A554_A68B5E54A667F8DA_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=C(N)C(=CC=C2)Cl" | 21 | "3EDCF825CD89C2E2" |
"111456258E944F6D_BE548D23872409DD_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCC2=CC=N[N]2CC" | 21 | "3EDCF825CD89C2E2" |
"E86FCC8F433A13B0_F785F59896BDC472_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCCC2CCOCC2" | 21 | "3EDCF825CD89C2E2" |
"BFA36548DB613DA8_B5FF3CD13346D4C5_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2(C)CCCCCC2" | 21 | "3EDCF825CD89C2E2" |
"195A7FA83D8DEF02_B20FAACB93D40848_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCOCCOCCCl" | 21 | "3EDCF825CD89C2E2" |
"147BF7A904314686_8F97B91FD0DCC0E1_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCSC2=N[NH]C(=N2)N" | 21 | "3EDCF825CD89C2E2" |
"43D11309CCC647A6_18003716C935E45A_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCC2(CN)CCCC2" | 21 | "3EDCF825CD89C2E2" |
"2C684D905D7F9844_2007979E429FAEE6_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=NC(=C(S2)C)OC" | 21 | "3EDCF825CD89C2E2" |
"2862DE9B8D7813A1_C6B73656450416A2_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2(C(OC)=O)CNC2" | 21 | "3EDCF825CD89C2E2" |
"D2AD6AE64F6C666F_CE3AD933F3FE26A7_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC3CCC2(CC2)CC3" | 21 | "3EDCF825CD89C2E2" |
"0CA830DFF8730870_9BD592CE38FA1EBC_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2(C)CN(C2)C3CC3" | 21 | "3EDCF825CD89C2E2" |
"8087567A38C5D699_06A36635D3BFBC49_6031_DP" | "CC1=NN(C(C=C1)=O)CC(=O)OCC(C(OC)=O)CNC" | 21 | "3EDCF825CD89C2E2" |
"CB4219601468DB30_E2CE546BE97A9C1A_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCN2C(=O)CNC2=O" | 21 | "3EDCF825CD89C2E2" |
"32325C37A300C3A9_B0D35110E561DD31_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC(C)(C)[N]2C=CN=C2" | 21 | "3EDCF825CD89C2E2" |
"8B1BE74DB3F83785_E83890D675BBABEE_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=NC=CC(=C2)CN" | 21 | "3EDCF825CD89C2E2" |
"D60455BA90ADC9F6_0BA2BE2D067E31C0_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=C(C)C=C(C=C2)Cl" | 21 | "3EDCF825CD89C2E2" |
"5E2FD1BE23D9F29C_62670E73ADAA7FE7_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCNC2=NC=CN=C2" | 21 | "3EDCF825CD89C2E2" |
"742BECA0AC931048_A961DFF871FAA1A5_6031_DP" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2(COC)CCNC2" | 21 | "3EDCF825CD89C2E2" |
"52ACFFB5E39AAC60_C5F324684A9676C5_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2(C(OC)=O)COC2" | 21 | "3EDCF825CD89C2E2" |
"434C0673C6DCF47A_EDD5B6B7A09A77A0_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2(CN)CCCCC2" | 21 | "3EDCF825CD89C2E2" |
"2B1ECCA027CB7F73_905522E206F29FE7_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=NC(=CS2)C3CC3" | 21 | "3EDCF825CD89C2E2" |
"8E1D9196A5295973_6E2D3643C2EDE09A_6031_DP" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2CNCC(C2)(C)C" | 21 | "3EDCF825CD89C2E2" |
"3F7B4190C761E2F7_10A0E0D5F8418BBB_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=C(N)C=CC=C2Br" | 21 | "3EDCF825CD89C2E2" |
"AEB3E039030BD204_D39133420B736B7A_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2CC3C(C2)C3(F)F" | 21 | "3EDCF825CD89C2E2" |
"85277C6ED71B2DD9_87C8A0B6030DDCFA_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2CCC(NC)CC2" | 21 | "3EDCF825CD89C2E2" |
"A4990AEBA63373E9_9A3910B5395C48E3_6031_DP" | "CC1=NN(C(C=C1)=O)CC(=O)OCCC2=C(N)C=CN=C2" | 21 | "3EDCF825CD89C2E2" |
"D7600D2C368D48BA_C366C83F451E7F38_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2(CCOCC2)C=C" | 21 | "3EDCF825CD89C2E2" |
"F3DDE9AB17737830_ECDB953600281E07_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCC2=CC=C(N)C=C2" | 21 | "3EDCF825CD89C2E2" |
"946B78D67167B29F_356FD7105882D0BE_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC3CNC2(CCC2)C3" | 21 | "3EDCF825CD89C2E2" |
"58B8DCB649358B81_16D6C074B9C45D2C_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCN2CCC(CC2)=O" | 21 | "3EDCF825CD89C2E2" |
"94D2448ACA399AE6_BC8DD11DECB63146_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2(OC)CCNCC2" | 21 | "3EDCF825CD89C2E2" |
"F95745153C7DBADA_BA43E6F3212264A0_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCC(F)(F)C(F)(F)F" | 21 | "3EDCF825CD89C2E2" |
"713C9E2F19F16835_9939900290C8BC0D_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=NN=C(S2)C3CC3" | 21 | "3EDCF825CD89C2E2" |
"8AC2772560955762_C55EE3775FD6FCD5_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=C(C)C(=CC=C2)Cl" | 21 | "3EDCF825CD89C2E2" |
"94D2448ACA399AE6_CF463EA7CEF69979_6031_DP" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2(OC)CCNCC2" | 21 | "3EDCF825CD89C2E2" |
"E236DA25BC0A2E67_9F36865573BC5573_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=NC(=CC(=C2)Cl)Cl" | 21 | "3EDCF825CD89C2E2" |
"7445AF5E44FD1977_6E1A61E0E84A7307_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=CSC(=N2)COC" | 21 | "3EDCF825CD89C2E2" |
"CFA8C264F7DB2A87_3A4564DFBBA29697_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC(CCCC)CC#C" | 21 | "3EDCF825CD89C2E2" |
"5E46939580B1DBE7_53B1C4B874282A76_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC(C(N)C2CC2)(F)F" | 21 | "3EDCF825CD89C2E2" |
"0D672F367FD89909_45B93EBBC74DB282_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2CCC(CI)OC2" | 21 | "3EDCF825CD89C2E2" |
"AB1D3AEB464138F7_612E4E446600CC1A_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2(N)C[S](CC2)(=O)=O" | 21 | "3EDCF825CD89C2E2" |
"1D442C4CDAA92240_F07E0B67F167D28C_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=C(OC=N2)C(F)F" | 21 | "3EDCF825CD89C2E2" |
"113BC89939223A69_3D2EBA44449EAAAA_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2C3CNC2CCC3" | 21 | "3EDCF825CD89C2E2" |
"3F9051B08869ACFF_49A9E8423D6B41B9_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2CCN(CCN)C2" | 21 | "3EDCF825CD89C2E2" |
"A841F43339DDD20F_78BAAEDF74D929A8_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC(=C2CNCCC2)F" | 21 | "3EDCF825CD89C2E2" |
"FC9297A96699D33A_6EFD4ECCC5DCF42A_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=C(N=CC(=C2)Cl)Cl" | 21 | "3EDCF825CD89C2E2" |
"961859D430993E74_D28B232C832D2E9C_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC(C)(C)CNC2CC2" | 21 | "3EDCF825CD89C2E2" |
"AA274434C1A95820_DA97CBD08F5A04CE_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OC[C@H]2O[C@H](OC)CNC2" | 21 | "3EDCF825CD89C2E2" |
"A63CB83A8D4411D5_51C037E8AB46A36D_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OC[C@H]2CC[C@@H](N(C)C)C2" | 21 | "3EDCF825CD89C2E2" |
"263FD2D1E05C5931_382C8DD391D7275A_6031_UN" | "O(C(=O)C1=NC=C(C=C1)[N](=O)=O)C2=COC(=CC2=O)CCl" | 21 | "527C5257EA5A1A8B" |
"E9894CB15A51C5D3_0A53094E842E3D3B_6031_UN" | "O(C(=O)C1=NC=C(C=C1)[N](=O)=O)CC2=CC(=C(C)C=C2)N" | 21 | "527C5257EA5A1A8B" |
"50B3F34A269A7CC5_B23F89D3EF9195AF_6031_UN" | "O(C(=O)C1=NC=C(C=C1)[N](=O)=O)CC[N]2N=C(C)C=C2N" | 21 | "527C5257EA5A1A8B" |
"8B8DA01D3C660F04_BA6E4EFAFEB488FB_6031_UN" | "O(C(=O)C1=NC=C(C=C1)[N](=O)=O)CC2=NC=C[N]2C(F)F" | 21 | "527C5257EA5A1A8B" |
"57498A07BFA60E55_6A53BB63A7593683_6031_UN" | "O(C(=O)C1=NC=C(C=C1)[N](=O)=O)CCC2=C(C=CC=C2)F" | 21 | "527C5257EA5A1A8B" |
"3B9F812F1165A618_CB95D35341A52384_6031_UN" | "O(C(=O)C1=NC=C(C=C1)[N](=O)=O)CCN2CCCNCC2" | 21 | "527C5257EA5A1A8B" |
"C55A59C4AFBE35E8_6C0DAF4DF007F4AE_6031_UN" | "O(C(=O)C1=NC=C(C=C1)[N](=O)=O)CC2=CC(=CC=C2)C#N" | 21 | "527C5257EA5A1A8B" |
"0C701EE537608C44_BFB90AE833B41617_6031_UN" | "O(C(=O)C1=NC=C(C=C1)[N](=O)=O)CC2=C(C=CC(=C2)Br)F" | 21 | "527C5257EA5A1A8B" |
"2FF109F479981306_B0D362E2EE49E82C_6031_UN" | "O(C(=O)C1=NC=C(C=C1)[N](=O)=O)CCCC2=NN=C(N)[NH]2" | 21 | "527C5257EA5A1A8B" |
"7400C7947ED0744E_AAA4BE8E5240E0E0_6031_UN" | "O(C(=O)C1=NC=C(C=C1)[N](=O)=O)CC2CC(F)(F)C2(F)F" | 21 | "527C5257EA5A1A8B" |
"E268AE409DF92A03_B02641C06FFBDEC1_6031_UN" | "O(C(=O)C1=NC=C(C=C1)[N](=O)=O)CCC2=CC=C(C=C2)F" | 21 | "527C5257EA5A1A8B" |
"D8F061B368DB5125_E130EEA568661F28_6031_UN" | "O(C(=O)C1=NC=C(C=C1)[N](=O)=O)CCNC2=NC=CC=C2" | 21 | "527C5257EA5A1A8B" |
"644B046037B7C31A_A2803E8CDAEC966A_6031_UN" | "O(C(=O)C1=NC=C(C=C1)[N](=O)=O)CC[N]2N=C(C)C=C2C" | 21 | "527C5257EA5A1A8B" |
"2FEF7B17E31CF000_631EC7A4C22977D1_6031_UN" | "O(C(=O)C1=NC=C(C=C1)[N](=O)=O)CCOC2CCCCC2" | 21 | "527C5257EA5A1A8B" |
"93BCFA3565A23A7F_8472209DF5C12274_6031_UN" | "O(C(=O)C1=NC=C(C=C1)[N](=O)=O)CCCOC2CCCC2" | 21 | "527C5257EA5A1A8B" |
"E76CBB0380DF6C55_B8F16FAA979BB923_6031_UN" | "O(C(=O)C1=NC=C(C=C1)[N](=O)=O)CCNCCCCCC" | 21 | "527C5257EA5A1A8B" |
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