product_name stringlengths 43 43 | product_smiles stringlengths 23 83 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
"50701026BB038A28_2429BCD89A5677B0_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OC[C@H]2[C@@H]3CC[C@H](C2)N3)C" | 21 | "82BCC4E1E17351EF" |
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"718E6D0862772673_BA3D57A50C74FD99_6031_DP" | "CC(C)CC1=NC(=C(S1)C(=O)OCC2(CCCN2)CCl)C" | 21 | "82BCC4E1E17351EF" |
"B9D8E58B57881AB1_8CA4F29091028826_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC3CC2(CC2F)C3)C" | 21 | "82BCC4E1E17351EF" |
"2EA9E8153711CAE9_D43BB103C63FF086_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OC[C@@H]2C[C@H]3C[C@@H]2C=C3)C" | 21 | "82BCC4E1E17351EF" |
"B754E33E5B2E3286_3258417D29148E7A_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC2COC(CN)C2)C" | 21 | "82BCC4E1E17351EF" |
"09A6D512729E2BF5_7834633BCA2555F7_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC3(C)CC2OC2C3)C" | 21 | "82BCC4E1E17351EF" |
"D1B4219003C275B4_126AA3EE70773440_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC[N]2C=C(Br)C=N2)C" | 21 | "82BCC4E1E17351EF" |
"5BEB6875E30BDE1A_DB1CED2E5EC161AF_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC2CCC=CCC2)C" | 21 | "82BCC4E1E17351EF" |
"71F418A069580CD5_0D35D82BC339742E_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCCC2OCCC2C)C" | 21 | "82BCC4E1E17351EF" |
"E47B736241D96D43_C322800F988D25C9_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC2=NC(=CC=N2)Cl)C" | 21 | "82BCC4E1E17351EF" |
"3D02253CCE8C7556_F31EBE830D904BF1_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OC[C@H]2N(C)CCOC2)C" | 21 | "82BCC4E1E17351EF" |
"1C544509620AEEDD_2980D66D9B9A9A2B_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC23CC(N)(C2)CO3)C" | 21 | "82BCC4E1E17351EF" |
"3EC01581DC8C1FB9_13280A4839A01E60_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC2(CCNCC2)F)C" | 21 | "82BCC4E1E17351EF" |
"14E32ADF9A31C6AE_1595837A4F23D81A_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCCNC2=NC=CS2)C" | 21 | "82BCC4E1E17351EF" |
"CD567C656CA1180E_CC5B69A41529A639_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC(C)(C)CC(=C)Br)C" | 21 | "82BCC4E1E17351EF" |
"7F666C885FB07F13_19979FFBF8888CEB_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC(CC)(CC)SC)C" | 21 | "82BCC4E1E17351EF" |
"A01AF650E8547E55_F1DCECC0EDFE63AC_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC2NCCOCC2)C" | 21 | "82BCC4E1E17351EF" |
"D2A43AC2A15673E8_9978EE7179913743_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC2C3OCCOC23)C" | 21 | "82BCC4E1E17351EF" |
"B6EFDD5FA4DED706_D13B139FB7BE5DF1_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC2CCNCC2C)C" | 21 | "82BCC4E1E17351EF" |
"3B04E251F9B22C60_FA14013DF1AE19A9_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC(C(C)(C)F)(C)F)C" | 21 | "82BCC4E1E17351EF" |
"7DD77A0347DEF88B_7E80EFB43CF57B06_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC2C(F)(F)C23CC3)C" | 21 | "82BCC4E1E17351EF" |
"79C99EDF08F9690F_B7A33C5249274CDE_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCCCOCCCN)C" | 21 | "82BCC4E1E17351EF" |
"C49ED16EE35F97AE_00774AD63A3E793D_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OC[C@H]3[C@@H]2C[C@@H]2[C@@H](N)C3)C" | 21 | "82BCC4E1E17351EF" |
"4B1B49CAD1DA4D58_D5A5A2305EC2A245_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC2=CC(=CN=C2)Cl)C" | 21 | "82BCC4E1E17351EF" |
"0CDD11E778F8ECC9_DDFD3C26DD95FF73_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCCC(=O)CCC#C)C" | 21 | "82BCC4E1E17351EF" |
"6DF78F3BEB578EED_073E08814245F8A5_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC(OCC(C)C)C)C" | 21 | "82BCC4E1E17351EF" |
"BC231E63FCCE7265_976BE45FA80B2274_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OC[C@H]2NCC3(C2)CC3)C" | 21 | "82BCC4E1E17351EF" |
"86248384E583ACCC_8EDC6A7B46FD9A11_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC2(CN)CC=CC2)C" | 21 | "82BCC4E1E17351EF" |
"2E883DFE11FF8D2B_237C649CA5FFCF1B_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCCN(C)C(=O)CBr)C" | 21 | "82BCC4E1E17351EF" |
"A6E1BFE1591660CB_6631F8A7FDDD15DB_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC2(OCC)CNC2)C" | 21 | "82BCC4E1E17351EF" |
"C6E19DDB14AEFFEB_9B3AF275D19F161A_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC2(N)CCCOC2)C" | 21 | "82BCC4E1E17351EF" |
"5E4E804FF86B8940_3863FC8059BB6599_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCCCC2=NC=C[NH]2)C" | 21 | "82BCC4E1E17351EF" |
"B89A96B088C69D4C_EFA5C699F1A11C9B_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OC[C@@H]2C[C@](CN)(C2)F)C" | 21 | "82BCC4E1E17351EF" |
"21BEA861A5EA4C3C_FD7728FCCA6A1AC8_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OC[C@@H]2C[C@H]2C(OC)=O)C" | 21 | "82BCC4E1E17351EF" |
"8ED94F24E7681758_C0250050C78DCF58_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OC[C@@H](C(SC)(C)C)N)C" | 21 | "82BCC4E1E17351EF" |
"BFA3ECA11E32F816_4FA7ACB63B161B13_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC#CC2=CC=CS2)C" | 21 | "82BCC4E1E17351EF" |
"A382FB0585B07BEF_7567F7DD6E23D216_6031_DP" | "CC(C)CC1=NC(=C(S1)C(=O)OCC2CNCCNC2)C" | 21 | "82BCC4E1E17351EF" |
"BE6DA0E45D5C2DC5_308240779355CC56_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC2(CCC2)C3CO3)C" | 21 | "82BCC4E1E17351EF" |
"EE2BBD5AD1009CFC_0D385C21EC3A8233_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC(CC(C)(F)F)N)C" | 21 | "82BCC4E1E17351EF" |
"AC8DE889D8AE68F3_093F69841631278C_6031_DP" | "CC(C)CC1=NC(=C(S1)C(=O)OCCC2(CNC2)CN)C" | 21 | "82BCC4E1E17351EF" |
"D8DF0AC4A4BD94E2_4F02E6AB5132C160_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OC[C@]23[C@](C)(C2)CNC3)C" | 21 | "82BCC4E1E17351EF" |
"D131D5D0A9DAF38A_68AEFCBE10DDEC75_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC2=CN=C(N)N=C2)C" | 21 | "82BCC4E1E17351EF" |
"C2C2DEF0EFD3EACB_4DE08778AA14D5A2_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC2(C)COC(=O)C2)C" | 21 | "82BCC4E1E17351EF" |
"DD227A2DC0407897_5CF17068EBC03E33_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OC[C@H]2C[C@@H]2C(OC)=O)C" | 21 | "82BCC4E1E17351EF" |
"FACD3E6FE820D8CB_D3BE5663C8B4A94F_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OC[C@H]2C[C@](CN)(C2)F)C" | 21 | "82BCC4E1E17351EF" |
"C5B00DFA6EF0D858_D15CA39670E03254_6031_DP" | "CC(C)CC1=NC(=C(S1)C(=O)OCC2CCNCC2N)C" | 21 | "82BCC4E1E17351EF" |
"76B21D8B97FCEE02_356DF6668D1B1B3A_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OC[C@@H]2CNC[C@@H](C)O2)C" | 21 | "82BCC4E1E17351EF" |
"FDA20F5BEB381572_06E0A9E8C374808F_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC(CN(C)C)(F)F)C" | 21 | "82BCC4E1E17351EF" |
"A5FE960D467CC32A_5E914522A0FC13AE_6031_DP" | "CC(C)CC1=NC(=C(S1)C(=O)OCC2C(CCNC2)N)C" | 21 | "82BCC4E1E17351EF" |
"6DB862994D0E5239_2F08D5AA09B04C5C_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCCOC2CNCC2)C" | 21 | "82BCC4E1E17351EF" |
"84E2086C773B8D58_F55C93121BA8D3BD_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC23CC(C)(C2)OC3)C" | 21 | "82BCC4E1E17351EF" |
"33B2802559B5B13B_A4B1CBC76EA14637_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC2=N[N](C)C(=C2)Cl)C" | 21 | "82BCC4E1E17351EF" |
"9E8F7527E322E537_6BCF6C3674C9ABF1_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC2=CC(=NO2)CCl)C" | 21 | "82BCC4E1E17351EF" |
"99E554AB63259ABA_DD4CBEC35A6C381D_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC2C3CCOCC23)C" | 21 | "82BCC4E1E17351EF" |
"BAF1FB71F7A4E0B6_8E76898876720958_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC2=N[N](C)N=C2Br)C" | 21 | "82BCC4E1E17351EF" |
"4C23329038498763_7D9CC28124F13F54_6031_DP" | "CC(C)CC1=NC(=C(S1)C(=O)OCCCCCCCN)C" | 21 | "82BCC4E1E17351EF" |
"0923C99DF17960D4_08E1BEA0456D5CA7_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCCC(C(C)(C)C)N)C" | 21 | "82BCC4E1E17351EF" |
"901A9037BE9A2F1C_EAC0E542F95CDD44_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC[C@]23C[C@H]2CCC3)C" | 21 | "82BCC4E1E17351EF" |
"6F24F987AE18B24D_C12CE8A862E172BB_6031_DP" | "CC(C)CC1=NC(=C(S1)C(=O)OCCNCCC(O)=O)C" | 21 | "82BCC4E1E17351EF" |
"AED39E01BE14D23B_D12B867402596B32_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC2=C(C)CCCC2)C" | 21 | "82BCC4E1E17351EF" |
"BA2E04C2F9564D7B_BEE5B920B118FEE7_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC2=C(C)N=C(S2)Br)C" | 21 | "82BCC4E1E17351EF" |
"4E137B197F208A66_02C6FAA16795FD96_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC[S](=O)(=O)CCBr)C" | 21 | "82BCC4E1E17351EF" |
"74FA89AAF19295A6_3035FF9619138E95_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC2=CC(=N[NH]2)CN)C" | 21 | "82BCC4E1E17351EF" |
"806E55F77D731D1B_199C68CDB0820874_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC2C(C)(CNC2)C)C" | 21 | "82BCC4E1E17351EF" |
"0557E2BF2B65CBD4_F19FB4896B363315_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC2C3CCCOC23)C" | 21 | "82BCC4E1E17351EF" |
"58F77667806EFF5A_DB5EF92328E8A2C7_6031_DP" | "CC(C)CC1=NC(=C(S1)C(=O)OC[C@@H]2CNCC[C@H]2N)C" | 21 | "82BCC4E1E17351EF" |
"48A8164726337BF1_228A498924946CE2_6031_DP" | "CC(C)CC1=NC(=C(S1)C(=O)OC[C@@H]2CCNC[C@H]2N)C" | 21 | "82BCC4E1E17351EF" |
"45DC44E4BC4203EA_7B7A71F4073A7FD0_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCCC(NC)C(F)F)C" | 21 | "82BCC4E1E17351EF" |
"88892B8972B3C63D_890309A0E2291DB3_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC2=C(Br)SC(=N2)C)C" | 21 | "82BCC4E1E17351EF" |
"AEBA1FAFBF861EE4_8B73202A0EFB3D0F_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCCN(C(OC)=O)C)C" | 21 | "82BCC4E1E17351EF" |
"D3F7192EE4F19D0F_A4F60F424BC9B1D8_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCCSC2=NC=C[NH]2)C" | 21 | "82BCC4E1E17351EF" |
"32597A279D24A68F_4900547CBCEF23A8_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCCC2=CC=C(Cl)S2)C" | 21 | "82BCC4E1E17351EF" |
"8AFE1F000E57401A_6777C92C33CCA9D8_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC(CN)(CN)CN)C" | 21 | "82BCC4E1E17351EF" |
"510CE58ED5E6843B_6D3CE92419610E54_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC(CBr)(CBr)CBr)C" | 21 | "82BCC4E1E17351EF" |
"E6F1F472273332F6_C4FF317C44D42C01_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCCN(CCNC)C)C" | 21 | "82BCC4E1E17351EF" |
"1D9F81E519F56F6D_B25AD130B8BD0F2C_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCCOCC(F)(F)F)C" | 21 | "82BCC4E1E17351EF" |
"55CB206D9B0C2212_48D9B3F2A62FE1E7_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC2=NC=C(C=C2)Br)C" | 21 | "82BCC4E1E17351EF" |
"8E68760DB62E7CC0_4386451FEDD78C4C_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC2=NC(=CC=C2)Br)C" | 21 | "82BCC4E1E17351EF" |
"5D34F88FCC217818_BFD8021917875EB4_6031_DP" | "CC(C)CC1=NC(=C(S1)C(=O)OC[C@@H]2C[C@@H](OC)CN2)C" | 21 | "82BCC4E1E17351EF" |
"8A8DEFCBFC305CF9_13E85B45F359C14E_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC2CNCCC2C)C" | 21 | "82BCC4E1E17351EF" |
"299C633A5B9E7D23_AAF902D4A98C2C56_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCCCC[S](=O)(=O)O)C" | 21 | "82BCC4E1E17351EF" |
"47B662B860935E5B_019D5DA67BCDABBB_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCCCCCN(C)C)C" | 21 | "82BCC4E1E17351EF" |
"BF44C43E5CE333D9_15E5AC9EA945FF9C_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC2=CN=C([N]2C)S)C" | 21 | "82BCC4E1E17351EF" |
"10E7A8D742A7BA8E_EA6C7C94F5DBED88_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC(CC(C)C)CN)C" | 21 | "82BCC4E1E17351EF" |
"ADD3E19E93BF19DA_634114EC491C5CC5_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC2=C[N](N=C2C)C)C" | 21 | "82BCC4E1E17351EF" |
"11D12DE235C7E800_35B889E3EBD9E761_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCCC(CC)(N)CC)C" | 21 | "82BCC4E1E17351EF" |
"C1942CD3E8D49E56_C5397EC3BB20A9F7_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC2CCCC(F)C2)C" | 21 | "82BCC4E1E17351EF" |
"6E195EEE8D01694D_A311D48E5161E42B_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCCC2=CC=CC=C2)C" | 21 | "82BCC4E1E17351EF" |
"AE297D8AF0F323C2_6556762B72FFE566_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCCCC(C)(C)C#N)C" | 21 | "82BCC4E1E17351EF" |
"F71EDB04A963E680_159596883F3F09A6_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCCCCCC(C)N)C" | 21 | "82BCC4E1E17351EF" |
"70B34A8B51815FBC_1A6CA00FE493264C_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC2COCCN2C)C" | 21 | "82BCC4E1E17351EF" |
"D993ACCC3680C2E0_F6840F6F44B5AB7C_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC(C)(N)CC(F)F)C" | 21 | "82BCC4E1E17351EF" |
"EF458BE8F4B19960_C7FCB48ED3EE7163_6031_DP" | "CC(C)CC1=NC(=C(S1)C(=O)OCCOCCC(O)=O)C" | 21 | "82BCC4E1E17351EF" |
"574AB2E1FC03B370_94B4AA72EA13BBCD_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC(N)C2=CSC=N2)C" | 21 | "82BCC4E1E17351EF" |
"EB3D1F99621DC1CA_80B158735456E236_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC2CCCCN2C)C" | 21 | "82BCC4E1E17351EF" |
"C64415189ADF0F55_3703C7E6E26E0024_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OC[C@H](C(SC)(C)C)N)C" | 21 | "82BCC4E1E17351EF" |
"114A8DF844F1EA59_01D3FC0FC7CE49C7_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC(N(CC)CC)C)C" | 21 | "82BCC4E1E17351EF" |
"01121CCE23D8FF34_1AEAC3F9817B45C4_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OC[C@H]2CC[C@H](N)CC2)C" | 21 | "82BCC4E1E17351EF" |
"DED834705BCF1414_7122D367B699C1B4_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC(CC)(CC)CC)C" | 21 | "82BCC4E1E17351EF" |
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