product_name stringlengths 43 43 | product_smiles stringlengths 23 83 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
"C029FF202507518F_85A830C82884E1EC_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=C(C)OC(=N2)C" | 21 | "6269CE3201B8511C" |
"DCCC661CBEC3414B_7ED3928C9B712121_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCC2=C[N](C)N=N2" | 21 | "6269CE3201B8511C" |
"682BA174194ED28C_39B0DEE51F753E3D_6031_DP" | "COC(=O)N1CCCC(C1)C(=O)OCCC2CSCCN2" | 21 | "6269CE3201B8511C" |
"D8A8EE8BEC7A66F6_147CA94E0F977734_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC3CCC2CC2C3" | 21 | "6269CE3201B8511C" |
"B452218A94D8FFAE_DAF281BC7CA1079D_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2(OC)CCOC2" | 21 | "6269CE3201B8511C" |
"8D0A5F2568ADDA99_829F70CBB3F7FF23_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC(C)CC(F)(F)F" | 21 | "6269CE3201B8511C" |
"F1730DF9FAB08DEA_7BAEE7B86194D504_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=NS2)OC" | 21 | "6269CE3201B8511C" |
"D07C78564F81EFD5_AEF2FD112F52F451_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC(CC)CC(F)F" | 21 | "6269CE3201B8511C" |
"17FD5DF2BF22F602_D9D2015A9689506F_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCC2=NN=C(C)O2" | 21 | "6269CE3201B8511C" |
"7B4A437E2FEC090A_88C93F8D686F023C_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCC(C)(C)C2CC2" | 21 | "6269CE3201B8511C" |
"02D0059EE3DB3098_CBE8CF614A30E942_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2(CCOC2)C#N" | 21 | "6269CE3201B8511C" |
"9F33FA585E25A2F6_C72385D97AE67EA6_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2(CCN)CCC2" | 21 | "6269CE3201B8511C" |
"46B95E65D0917917_10B36A21640999CC_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCC2CCN(C)C2" | 21 | "6269CE3201B8511C" |
"30F08C11255E9A78_356C9A0419E4DAAD_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC(CC(CC)C)N" | 21 | "6269CE3201B8511C" |
"894FED4F52A73D3F_8BB27A8CFFF6FE26_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCNC(N(C)C)=O" | 21 | "6269CE3201B8511C" |
"E13439273E3B25C9_B9C7484B96424F5E_6031_DP" | "COC(=O)N1CCCC(C1)C(=O)OCC(C(OC)=O)(C)N" | 21 | "6269CE3201B8511C" |
"7D98F39879699B7C_C6C07E1C41D9C1B5_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC(C)(C)CC(F)F" | 21 | "6269CE3201B8511C" |
"916EB9A611110D77_64E2DC109576E70B_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC(N=[S](C)(=O)C)=O" | 21 | "6269CE3201B8511C" |
"15F39001F6E8F4D5_E10802F66441A623_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCOC2CC2(F)F" | 21 | "6269CE3201B8511C" |
"A999623B1B68ADAB_FA2020F831C41CC9_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2C(C)(C)C2(F)F" | 21 | "6269CE3201B8511C" |
"2E1CD4AD35C9AEAA_64945436ECF6F36D_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCCC2=CN=CS2" | 21 | "6269CE3201B8511C" |
"511064F6A77F4FE5_3930754C7071BFD1_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OC[C@@H]2CCN([C@@H]2C)C" | 21 | "6269CE3201B8511C" |
"C77ECE2318A9CBDB_9A2B44819B2818D2_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2CCN2C3CC3" | 21 | "6269CE3201B8511C" |
"43404D769ACCD0A8_8ADA8150756671BB_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=CN=C([N]2C)Cl" | 21 | "6269CE3201B8511C" |
"B47BFA27601F4205_DAFE3319AED3195E_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2CCCCC2C" | 21 | "6269CE3201B8511C" |
"6F0E42FEF419FA47_395B1B76AFD11ACC_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCOCCN=[N]#N" | 21 | "6269CE3201B8511C" |
"EBC305F9A96E8BCB_D03FE5F0691115BC_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2CCN(C)C2=O" | 21 | "6269CE3201B8511C" |
"7CB156B355625410_AA05FED50B505421_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2(CC#N)COC2" | 21 | "6269CE3201B8511C" |
"E59C8B8C9AE70ECF_30639D96D0B34A64_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2CCC(F)CC2" | 21 | "6269CE3201B8511C" |
"BA558004C8CC7F14_E5C89CD50F868E39_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCC2=N[N](C)C=C2" | 21 | "6269CE3201B8511C" |
"B120A3C46CA14E97_8F3CBDC2D00B2BE5_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2CCC[S]2(=O)=O" | 21 | "6269CE3201B8511C" |
"8D77798DBF98196D_EAEE24EB6501BACF_6031_DP" | "COC(=O)N1CCCC(C1)C(=O)OC[C@H]2C[C@@H](C)NCC2" | 21 | "6269CE3201B8511C" |
"318892615C59CC3D_4867A4ABDD9392AD_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC(OC)C2CCC2" | 21 | "6269CE3201B8511C" |
"672E77A013881F9D_8FBDB778C1A4C9A0_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC(CN)CC2CC2" | 21 | "6269CE3201B8511C" |
"D577285B499AC20A_D2799E23B2E24EA4_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=CC=CC(=C2)C" | 21 | "6269CE3201B8511C" |
"E71B47EA2D0A1A40_17E5229F685B202D_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=NC=C2)C" | 21 | "6269CE3201B8511C" |
"4F6E7000B2B9A25B_F12912413DF4B2E3_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=NN=C(CC)S2" | 21 | "6269CE3201B8511C" |
"04593EBAAFB63867_0A29222BE3EB486C_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCCC(CCC)C" | 21 | "6269CE3201B8511C" |
"8F1B557DFA35D3E4_10B7155F067D44CC_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2NCCN(C)C2" | 21 | "6269CE3201B8511C" |
"C3AD5783EEAD6CF6_EE6ADC87DC84AEA2_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OC[C@@H]2C[C@H](C)CCN2" | 21 | "6269CE3201B8511C" |
"A45192DFA912D2C7_8CDE512346A32D1A_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCCC2=CC=CO2" | 21 | "6269CE3201B8511C" |
"E89DD9603CD3F771_D01FD898E7ED1A6F_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=NC=CC(=C2)N" | 21 | "6269CE3201B8511C" |
"4285D62E778A3371_AD3F58B0AC96A76E_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2(C)COC(=O)N2" | 21 | "6269CE3201B8511C" |
"5E40121B6E2A3CA7_A02BA66D9F577180_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=NC=CC(=C2)Br" | 21 | "6269CE3201B8511C" |
"1721D0326B9E66A9_F60DEACD705F0B1F_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC(OCC)C2CC2" | 21 | "6269CE3201B8511C" |
"A64DDD8FCE69E746_CA4CE1EECC45D864_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2CC2C(C)(C)C" | 21 | "6269CE3201B8511C" |
"2A49CB3E19AC0F45_3835C2E6BFAFAFAD_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2C3CCCCC23" | 21 | "6269CE3201B8511C" |
"5CBBB6353F76A985_89702B10DB138C0B_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2(OCC)CCC2" | 21 | "6269CE3201B8511C" |
"2EE8F09620D5FE4E_261543A8D7D959C6_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC(CCC(C)C)N" | 21 | "6269CE3201B8511C" |
"4CEC6D392FEB2CD2_C87592DD001657F3_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2(C)CCCOC2" | 21 | "6269CE3201B8511C" |
"4D3CE9720932976D_808A6FCDD9F84353_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=NC=C2)F" | 21 | "6269CE3201B8511C" |
"F9786BA5792685E6_1AE28167A4E235BE_6031_DP" | "COC(=O)N1CCCC(C1)C(=O)OCC2(CN)CCCC2" | 21 | "6269CE3201B8511C" |
"11376FF8A12F553F_CEF518324D8578B3_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=C(C=CC=N2)Cl" | 21 | "6269CE3201B8511C" |
"F3AC770CCCECD2BC_904A73FC3DD0BC48_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OC[C@@H]2[C@H](C)CCCN2" | 21 | "6269CE3201B8511C" |
"863B8026FBB0E620_ED93C13393064EE7_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=C(C=CN=C2)Cl" | 21 | "6269CE3201B8511C" |
"8D77798DBF98196D_785D00D2255EE794_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OC[C@H]2C[C@@H](C)NCC2" | 21 | "6269CE3201B8511C" |
"6B20497136C0FD8E_0BF7DF74A8C524D9_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=C(C=CC=N2)Br" | 21 | "6269CE3201B8511C" |
"D8568A26B364C0CD_629C818447427F81_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCCC2OCCO2" | 21 | "6269CE3201B8511C" |
"F73FC504527C077E_7B76626B552D8A68_6031_DP" | "COC(=O)N1CCCC(C1)C(=O)OCCSCC2CNC2" | 21 | "6269CE3201B8511C" |
"9A4026CE6A07CB45_508052B4FE9D7794_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC3CC2(CCN2)C3" | 21 | "6269CE3201B8511C" |
"A5274292490F8DE4_8D6BD1EC21D92E8C_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCC2=CC=C(C)O2" | 21 | "6269CE3201B8511C" |
"523DD99CB9108E13_D76B32FF548BA092_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2N(C)CCNC2" | 21 | "6269CE3201B8511C" |
"CDA97D4488990843_96D334AC4388E279_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2CC(C2)C3CC3" | 21 | "6269CE3201B8511C" |
"A91DEC3AC1787FE2_94354F77CB9BF9D8_6031_DP" | "COC(=O)N1CCCC(C1)C(=O)OCCNC2CCNC2" | 21 | "6269CE3201B8511C" |
"84F40ED185706C23_5B4CD5DD9AEE38BA_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=C(N)N=CC=C2" | 21 | "6269CE3201B8511C" |
"C331E6227227B83D_3A2A4446D5D7E99A_6031_DP" | "COC(=O)N1CCCC(C1)C(=O)OCC2=NN=C(N)C=C2" | 21 | "6269CE3201B8511C" |
"07A2CCBF4F776853_30831EEABCD2542F_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCC(C)C(F)(F)F" | 21 | "6269CE3201B8511C" |
"50AD2CB801DAA254_4FFB65246E4FE888_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC3CC2(CC2)CO3" | 21 | "6269CE3201B8511C" |
"85EFBBD5A6EB5264_60A984988B1C5511_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=CSC(=C2C)C" | 21 | "6269CE3201B8511C" |
"6645B0FE2316670A_4581769450B28E53_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCC2=C(C=CS2)Br" | 21 | "6269CE3201B8511C" |
"97F9D089FFB44D34_8BAEC03654CDF08A_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2OCC(C)(C)C2" | 21 | "6269CE3201B8511C" |
"C727DF6467F10F72_69E69B11D43BF759_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2N(C)C(CC2)=O" | 21 | "6269CE3201B8511C" |
"8224FAA90199F5A5_3BC0D8B891B63A21_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC[S](OCC)(=O)=O" | 21 | "6269CE3201B8511C" |
"D32BE59E8036D740_208D93B648765A99_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=C(C)N=CC=N2" | 21 | "6269CE3201B8511C" |
"1A80D7A90A3D214E_B717B8D100EFF8AC_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OC[C@H]2CCC[C@@H](C)N2" | 21 | "6269CE3201B8511C" |
"A470EA5AB8FBB404_6F5991FAF58BC1AB_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=C[N](C)N=C2Br" | 21 | "6269CE3201B8511C" |
"2AE1F8581B6A3DDE_8051431EAC3E9F61_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCC2NCCOC2" | 21 | "6269CE3201B8511C" |
"C331E6227227B83D_A7247ADADC450724_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=NN=C(N)C=C2" | 21 | "6269CE3201B8511C" |
"88CDCEA352B4FBCE_C2611F245DA2E9BB_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCOC(C(C)C)=O" | 21 | "6269CE3201B8511C" |
"9D002BAB1D640902_5D6191629127D820_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCC2CNCCO2" | 21 | "6269CE3201B8511C" |
"650A8E302FBE8C8F_49E32BD2BB155EBA_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC23CC2CCCC3" | 21 | "6269CE3201B8511C" |
"01253B101B8D93C9_18D4EDB2E0CC355E_6031_DP" | "COC(=O)N1CCCC(C1)C(=O)OCCC2SCCNC2" | 21 | "6269CE3201B8511C" |
"D8B43DABF83E5B13_683DF0A00459BC3C_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2(CCC2)C(F)F" | 21 | "6269CE3201B8511C" |
"4F88591093F67658_7755E35465A703B9_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=CN=CC(=C2)C" | 21 | "6269CE3201B8511C" |
"6A3B6F40A3B9BC96_D9A265ECC818CCBD_6031_DP" | "COC(=O)N1CCCC(C1)C(=O)OCC2(CCCNC2)N" | 21 | "6269CE3201B8511C" |
"EA5B0BEC7410655B_1255E58A3716D566_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCCCOCC=C" | 21 | "6269CE3201B8511C" |
"E1E108604EDC8E3D_7DB34F02D05C0FC3_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OC[C@@H]2COC(C)(C)O2" | 21 | "6269CE3201B8511C" |
"999FCE0813FB1507_99C11D57D1A38232_6031_DP" | "COC(=O)N1CCCC(C1)C(=O)OCCC2CNCCN2" | 21 | "6269CE3201B8511C" |
"A89AA7347D7EC254_96820EA2CBEA7375_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=N[N](C(=C2)C)C" | 21 | "6269CE3201B8511C" |
"0E71126D9D213FBA_06F58FE44301EC43_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCC2CCC3CC23" | 21 | "6269CE3201B8511C" |
"57E65A462B83B27E_F40490CC47A9B8FD_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCCN[S](N)(=O)=O" | 21 | "6269CE3201B8511C" |
"A2C445CCD7239777_A612297440EC4EE6_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCC2=CN=N[N]2C" | 21 | "6269CE3201B8511C" |
"CCC2434552C5D997_C1CBC657626B423A_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2CC23CCOC3" | 21 | "6269CE3201B8511C" |
"7A13AE96634B4068_7A6A7DA543AE8608_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC(CCCC)CC" | 21 | "6269CE3201B8511C" |
"C1D305974C227533_3D9DA2A3F2EDC9AA_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC[C@@H]2C[C@H]2C3CC3" | 21 | "6269CE3201B8511C" |
"2FBCBAB1617E48A6_AB6E8622E78C3ADB_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=CC=C2)F" | 21 | "6269CE3201B8511C" |
"B89232598CBFC9C6_51D0C9474CD7653B_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCC2=C(C)N=CS2" | 21 | "6269CE3201B8511C" |
"494DAF24099556D6_5B7D9D3F27A09802_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=CC=C(C=C2)Cl" | 21 | "6269CE3201B8511C" |
"73F3A2D063B247B4_E13CDB529643CC74_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC(F)(F)C(F)(F)F" | 21 | "6269CE3201B8511C" |
"E9DBA71CC0636AA7_416EC9C6566A010A_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2CC3CCC2C3" | 21 | "6269CE3201B8511C" |
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