product_name stringlengths 43 43 | product_smiles stringlengths 23 83 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
"645740AA9A178670_B8AF9B4988FB7852_6031_DP" | "COC(=O)N1CCCC(C1)C(=O)OCC2(NCCNC2)C" | 21 | "6269CE3201B8511C" |
"EE080D5322B390F8_E988D8A7E9F58505_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC(COC)C(C)C" | 21 | "6269CE3201B8511C" |
"FDA6EDD92F88764B_BC3132582512A232_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCCC2=COC=C2" | 21 | "6269CE3201B8511C" |
"90BCB95FFDEB2042_0C315AE4FBAC610A_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCN2CCOCC2" | 21 | "6269CE3201B8511C" |
"5A7CF8F936E16C30_D77FA9EE1D6CD7A1_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=CC=C2)S" | 21 | "6269CE3201B8511C" |
"A3DDFB342FD822A5_63146048B3B6D463_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCN2CCCCC2" | 21 | "6269CE3201B8511C" |
"F88ABEFDDF67FF78_AD65B6B00E81C314_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCC2CCCCN2" | 21 | "6269CE3201B8511C" |
"7696C2ADB0D0D9BC_4F0AB8589EE12B93_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=C(C=CC=C2)F" | 21 | "6269CE3201B8511C" |
"5CE0BF740BDC5EF6_873FAC276CB40F67_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCCCCCCC" | 21 | "6269CE3201B8511C" |
"C8F441E1A52DB206_A722135043A1CBCF_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCN2CCNCC2" | 21 | "6269CE3201B8511C" |
"93925D42598743D8_40612B76678DA24F_6031_DP" | "COC(=O)N1CCCC(C1)C(=O)OCC2=CC=CC(=C2)O" | 21 | "6269CE3201B8511C" |
"39BD1BD5C9EBD1ED_B4DBDCBBE640CA79_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCN2CCCC2=O" | 21 | "6269CE3201B8511C" |
"5BDEC9D85BE4E65D_AAC424E5BDAB7CE2_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC23CCC(CC2)N3" | 21 | "6269CE3201B8511C" |
"57508B5DACBB9E0B_EF453850DFA638B6_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC(OCC)OCC" | 21 | "6269CE3201B8511C" |
"68508FFF69452192_ADF488167356A9D2_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2CN(C)C(C2)=O" | 21 | "6269CE3201B8511C" |
"1FF0DF1DB12CAB36_9D45FA71C21EA550_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=N[N](C=C2C)C" | 21 | "6269CE3201B8511C" |
"BAC476E17B443F9F_3AA6BABD8AD3A543_6031_DP" | "COC(=O)N1CCCC(C1)C(=O)OC[C@@H]2C[C@H](OC)CN2" | 21 | "6269CE3201B8511C" |
"59BEF221EF04B22E_A04DBF9FD64FDE97_6031_DP" | "COC(=O)N1CCCC(C1)C(=O)OCC23CC(CN)(C2)C3" | 21 | "6269CE3201B8511C" |
"5BC1190E6058A6A5_9AFB06D98AD3C246_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCOC2CCOC2" | 21 | "6269CE3201B8511C" |
"B17384B8CD242261_B2916EAB864C071D_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=C[N](CC)N=N2" | 21 | "6269CE3201B8511C" |
"8063433790BAEB8A_A5BBDB37895D758E_6031_DP" | "COC(=O)N1CCCC(C1)C(=O)OCC2=CN=C(CN)S2" | 21 | "6269CE3201B8511C" |
"1B68467A0B3FECED_4CFAB37D59B121D2_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2(CC2(C)C)CN" | 21 | "6269CE3201B8511C" |
"D6DD9D5186BB5399_5C9E64D29D78CD32_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OC[CH]=[C]2CC[CH2]CC2" | 21 | "6269CE3201B8511C" |
"BB2A58187C5F3DD9_B15EF1A8584FE0F5_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=C(C=CC=C2)I" | 21 | "6269CE3201B8511C" |
"6A3B6F40A3B9BC96_6A9EBE4C8B5A8CFB_6031_DP" | "COC(=O)N1CCCC(C1)C(=O)OCC2(N)CCCNC2" | 21 | "6269CE3201B8511C" |
"ACEFEEBC82B4DFED_B5359173A3DFD4A7_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC(N)C2=NC=C[NH]2" | 21 | "6269CE3201B8511C" |
"1227FA5A99A4A033_C002F1076174D409_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=CN=C(C)N=C2" | 21 | "6269CE3201B8511C" |
"0924CF223E4C5FC4_3372D24AB9CC98E2_6031_DP" | "COC(=O)N1CCCC(C1)C(=O)OCC2CNCCCN2" | 21 | "6269CE3201B8511C" |
"ACF067EEA43FE13A_532773BA93499116_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=NON=C2CC" | 21 | "6269CE3201B8511C" |
"E60BC4DC62156928_6A8F5E29ADD56158_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2CCCCC2=O" | 21 | "6269CE3201B8511C" |
"6CD56B9B8B810AE6_31FC1C4C5A8255D3_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC23CCN(CC2)C3" | 21 | "6269CE3201B8511C" |
"463AB6A7EBFE0465_5D90787F52E602F0_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCCNC(NC)=O" | 21 | "6269CE3201B8511C" |
"D3D05A4F3C203F57_C18864C0D82D0E1F_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2(CC=C)CCC2" | 21 | "6269CE3201B8511C" |
"7219BA61822866E2_C9726FF412D74744_6031_DP" | "COC(=O)N1CCCC(C1)C(=O)OC[C@@H]2CC[C@H]2C(O)=O" | 21 | "6269CE3201B8511C" |
"0F83546E227D8300_B74CC3B3484DF701_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC(CN)C(F)(F)F" | 21 | "6269CE3201B8511C" |
"A2AF4BB7EFCB077F_268C84651D8A3975_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCCC2CC2(C)C" | 21 | "6269CE3201B8511C" |
"FDEF917897FC16EC_1169BB43DEDFC932_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=C(C)N=C(S2)Cl" | 21 | "6269CE3201B8511C" |
"62E7DDFA49D9B250_0EC48C82ACCA7F5F_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCCOC2CCC2" | 21 | "6269CE3201B8511C" |
"0785560A940C75BF_3220146A9283BF38_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2(C(C)C)COC2" | 21 | "6269CE3201B8511C" |
"E9FEDAEEB07159F5_A0C1E2FA826291D0_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2CC3CCCC23" | 21 | "6269CE3201B8511C" |
"B6087B32E2F1686A_104731A2193D94BE_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=C[NH]N=C2CC" | 21 | "6269CE3201B8511C" |
"8695AE92B9DFA805_BABE0B58FC945769_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2(C)CCCCO2" | 21 | "6269CE3201B8511C" |
"FFFEC4CA3550B3D6_0FCBEF4315F3AB12_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=C[NH]C(=N2)CC" | 21 | "6269CE3201B8511C" |
"1002A130BB47875C_1C8845E8C18D6B69_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=CN=C[N]2CC" | 21 | "6269CE3201B8511C" |
"3091A32D98240FC3_D44222080DBCD14D_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=NOC(=C2)CC" | 21 | "6269CE3201B8511C" |
"A5E3D7F5BA86FDEB_EAC3392832FA19AF_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=NC=C2)Br" | 21 | "6269CE3201B8511C" |
"615AB1CA0813A71A_2996C5B9C16B018B_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCCCC(C)(C)C" | 21 | "6269CE3201B8511C" |
"52FF1127A1814657_08E6BA2D3CA7F3D3_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC(OC)(OC)OC" | 21 | "6269CE3201B8511C" |
"CE98D0F2041ADA21_80510B576C85BF9B_6031_DP" | "COC(=O)N1CCCC(C1)C(=O)OCC2(OC)CCNC2" | 21 | "6269CE3201B8511C" |
"E0A0C6EC0F643C44_EC51032E23D5D531_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=CC=C2)I" | 21 | "6269CE3201B8511C" |
"AC45186486DD48A6_310EA1E5FE9B40BB_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=CC=C(C#N)O2" | 21 | "6269CE3201B8511C" |
"9EA535FCEF4E57A8_3A30260B925D63C0_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=NN=C(C)C=C2" | 21 | "6269CE3201B8511C" |
"C42E38AC6E6C25C5_FDC34BC08A378820_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC23CCC(CN2)C3" | 21 | "6269CE3201B8511C" |
"78221954E73080EC_E4C0B7465D6FCA7C_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=C(C)C=N[N]2C" | 21 | "6269CE3201B8511C" |
"1F17AF9494048B5D_23445375F356D9AB_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCC2=CC=C[N]2C" | 21 | "6269CE3201B8511C" |
"CE9893EA9098907F_F1B8B749895D7A2C_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCC2=C(C)C=CS2" | 21 | "6269CE3201B8511C" |
"8F0D65BD848EF5D5_C179DBF71C949F85_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=C(C)[N](N=N2)C" | 21 | "6269CE3201B8511C" |
"60733731E4218A5B_86E4D003A2A9AF8F_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC(C(C)(C)C)CN" | 21 | "6269CE3201B8511C" |
"BDB34620AB8D7301_C1A180560838C848_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2CCCC2(C)C" | 21 | "6269CE3201B8511C" |
"EA704A12E413AB39_7621911E883D353B_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OC[C@@H]2C[C@H](N)CCC2" | 21 | "6269CE3201B8511C" |
"D826F17EAF4791D0_F0BA1811CDF9E7C0_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCCCCCCN" | 21 | "6269CE3201B8511C" |
"01F858D7B1CE1987_AD7E546685C01566_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCC(F)(F)C(F)F" | 21 | "6269CE3201B8511C" |
"DCACC7F635D9AA38_037B86EC0ECB113B_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OC[C@@]23[C@@H](C2)CCCN3" | 21 | "6269CE3201B8511C" |
"E8159205224F38FB_D35DD42F109E374A_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC23CCC2CCN3" | 21 | "6269CE3201B8511C" |
"2933FFD25DFD467D_E31E5D82199EB697_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCCC2CCCC2" | 21 | "6269CE3201B8511C" |
"CB29F2CE1A230BE7_909D432DF35411FF_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCC[N]2C=NC=N2" | 21 | "6269CE3201B8511C" |
"5F3DC038E3438AFE_AD8B775408319D7A_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCC(CC(C)C)N" | 21 | "6269CE3201B8511C" |
"01B40E2DCE2FAEC1_8270D32B0E03A6DD_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OC[C@H]2CC[C@@H](CN)O2" | 21 | "6269CE3201B8511C" |
"CD81AC2931BBB3C8_5CBB9371DFA8B975_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=C[N](C)N=C2I" | 21 | "6269CE3201B8511C" |
"DDE9E4B012201432_1B24906166FBC73A_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCC2=CN=C(C)S2" | 21 | "6269CE3201B8511C" |
"076AE836FB3CB121_1F3B748BD4559157_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCC[C@H]2NCCC2" | 21 | "6269CE3201B8511C" |
"C8F441E1A52DB206_B332387D41E09885_6031_DP" | "COC(=O)N1CCCC(C1)C(=O)OCCN2CCNCC2" | 21 | "6269CE3201B8511C" |
"DD16028EFFAADFDB_2BA1DDE364952EE5_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCC[C@@H]2NCCC2" | 21 | "6269CE3201B8511C" |
"2ED6FD0D4C7B31E4_DE616100B7087A37_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC(C(OCC)=O)N" | 21 | "6269CE3201B8511C" |
"A9C9E88981077577_AFA104DFD09D7CF0_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=C(N)C=NC=C2" | 21 | "6269CE3201B8511C" |
"5292496A5CAE9319_9071D9F3A76E477F_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCN2CCC(C)C2" | 21 | "6269CE3201B8511C" |
"5B46C4D45856F9E5_FACD91AB86033DDE_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=CN=C(C=C2)Cl" | 21 | "6269CE3201B8511C" |
"FAADDBC3D9CFBE17_00BD623CAB5782F0_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2(N)CCOCC2" | 21 | "6269CE3201B8511C" |
"EC500A934FC65B76_CE324449CE8D28B3_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC(CC)C(C)(F)F" | 21 | "6269CE3201B8511C" |
"7D54BB1FCACF59FD_44D0774B512498D3_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCC2=C[N](C)C=N2" | 21 | "6269CE3201B8511C" |
"B3326411E2E7F2F1_0BBC4B343C259F1B_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=C(C=CC=N2)F" | 21 | "6269CE3201B8511C" |
"6CEE23993EF30A96_E6DDC400E84030EE_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCC2=CC=C(Br)S2" | 21 | "6269CE3201B8511C" |
"95E9FBFB7814428A_59064062B1DE5617_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OC[C@H]3C[C@@H]2NC[C@@H]2C3" | 21 | "6269CE3201B8511C" |
"77513134F18CB86A_967A47DFBDB3D5D2_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=CCN(C)CC2" | 21 | "6269CE3201B8511C" |
"5A58CA77EC40605D_F2EDEE7FF7614BA5_6031_DP" | "COC(=O)N1CCCC(C1)C(=O)OCC2=C(CN)OC=N2" | 21 | "6269CE3201B8511C" |
"CF489A3F9C9F393D_4B9056DFDE70A664_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC23COC(CN2)C3" | 21 | "6269CE3201B8511C" |
"586397CAEB2763EB_44C6B87F6A767684_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=NO2)CC" | 21 | "6269CE3201B8511C" |
"D84D7F106A6C20FE_9CA97F0A806AE631_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=NOC(=N2)CC" | 21 | "6269CE3201B8511C" |
"E093317B1EC350D8_00301D5B521B487A_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCC2CCCOC2" | 21 | "6269CE3201B8511C" |
"26D3B1098FDA38F1_B0C6DA8A0877E863_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCC2=CSC(=N2)N" | 21 | "6269CE3201B8511C" |
"51BB33FBFBD88124_E76D386B8E763887_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCC2=NC=NC=C2" | 21 | "6269CE3201B8511C" |
"ECCAB00B9315F859_77067B24FE699BB0_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC23CC(C)(C2)CO3" | 21 | "6269CE3201B8511C" |
"C5858D040AC7453F_0EDF9E7AB47D3F64_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC(N)CC2CCC2" | 21 | "6269CE3201B8511C" |
"3975A3A76E9985E5_FF328692DDA6D926_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2CCCCCN2" | 21 | "6269CE3201B8511C" |
"8D983B979864A23A_7A7FD43FE256C30F_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=C(C)C=NC=C2" | 21 | "6269CE3201B8511C" |
"AA2115DEFE8B6A0B_51B05B89DDDF7C76_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2NC3CC2C=C3" | 21 | "6269CE3201B8511C" |
"BA3A088865F4A690_14AC1B74FF5583D5_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC(CCOC)(C)C" | 21 | "6269CE3201B8511C" |
"144D809337608109_1ECDD722B5890458_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC(CC)(CC)C#N" | 21 | "6269CE3201B8511C" |
"99044EA8A7EFA699_0E3C1397700F248D_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCC2=CSC(=N2)Br" | 21 | "6269CE3201B8511C" |
"ACA8797897BB82DD_0A448CDF35194C56_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=C(C)N=N[N]2C" | 21 | "6269CE3201B8511C" |
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