product_name stringlengths 43 43 | product_smiles stringlengths 23 83 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
"D117212DAFEEC254_2BCE250DC8B246A8_6031_UN" | "COC(=O)N(C)CCCC(=O)OCCN1CCC(N)CC1" | 21 | "2ABD1A31041160FA" |
"550F611E4E90627B_ECFB549E05C27568_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1CC[S](=O)(=O)CC1" | 21 | "2ABD1A31041160FA" |
"C18C665B835768CC_D649C0810C9F959B_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1=C(N=C(CC)O1)C" | 21 | "2ABD1A31041160FA" |
"EE8E4257A86AB59D_A1472AA9FB4CC5E8_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1=CSC2=NC=C[N]12" | 21 | "2ABD1A31041160FA" |
"A683FBA8998358D7_15B2A7A8B84AEA0F_6031_UN" | "COC(=O)N(C)CCCC(=O)OCCN[S](N(C)C)(=O)=O" | 21 | "2ABD1A31041160FA" |
"11EDA877C27EE45B_ABB4ADBC0F3D2102_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC[N]1N=CC(=C1C)N" | 21 | "2ABD1A31041160FA" |
"992F9B3F2B28C9AF_D0344C391DF7EE8F_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC(C1=NN=C[N]1C)N" | 21 | "2ABD1A31041160FA" |
"4069B5E705ABBD15_7CB6F71224822F05_6031_DP" | "COC(=O)N(C)CCCC(=O)OCC1CC12CCNCC2" | 21 | "2ABD1A31041160FA" |
"745B13ED838C6610_77B606F4D820FE7F_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1=C(C)C(=CC=C1)Br" | 21 | "2ABD1A31041160FA" |
"4AF2EF00A03D3052_03B9FDB4DDBB12C4_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1=C(C)C=CC=C1Cl" | 21 | "2ABD1A31041160FA" |
"6E22255E6A99BAC4_B2EABC406FFF5AC2_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1=C(N)C(=CC=C1)Cl" | 21 | "2ABD1A31041160FA" |
"91D71C6AE6F32DF3_AA356F374EBCABC5_6031_UN" | "COC(=O)N(C)CCCC(=O)OCCC1=CC=N[N]1CC" | 21 | "2ABD1A31041160FA" |
"2F56586C16F5F457_E3E4178C5F25666A_6031_UN" | "COC(=O)N(C)CCCC(=O)OCCCC1CCOCC1" | 21 | "2ABD1A31041160FA" |
"C23520A2A604AF02_A19EDEC5FADE76DD_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1(C)CCCCCC1" | 21 | "2ABD1A31041160FA" |
"7B5ADDBE20674218_A66E48DF5A4CAA50_6031_UN" | "COC(=O)N(C)CCCC(=O)OCCOCCOCCCl" | 21 | "2ABD1A31041160FA" |
"5699EC7E225C33E8_9BF65B0B194462F9_6031_UN" | "COC(=O)N(C)CCCC(=O)OCCSC1=N[NH]C(=N1)N" | 21 | "2ABD1A31041160FA" |
"69D37F436EFCA04C_0C61D50200AD4642_6031_UN" | "COC(=O)N(C)CCCC(=O)OCCC1(CN)CCCC1" | 21 | "2ABD1A31041160FA" |
"7C0072C5E5DD2D0D_3466758A8B070CFE_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1=NC(=C(S1)C)OC" | 21 | "2ABD1A31041160FA" |
"AC6E6B9DF6622E85_D2D6D4428C9CB4BA_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1(C(OC)=O)CNC1" | 21 | "2ABD1A31041160FA" |
"27EEF60C0D7C1E98_DA5B3B273A6684BF_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC2CCC1(CC1)CC2" | 21 | "2ABD1A31041160FA" |
"1A0A5D995D5F80A8_8FB470DAF162BCA4_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1(C)CN(C1)C2CC2" | 21 | "2ABD1A31041160FA" |
"8343DF6FF02DE608_12C284211A271E51_6031_DP" | "COC(=O)N(C)CCCC(=O)OCC(C(OC)=O)CNC" | 21 | "2ABD1A31041160FA" |
"48EE8B7A06BD3297_F6AFB67F20E23E02_6031_UN" | "COC(=O)N(C)CCCC(=O)OCCN1C(=O)CNC1=O" | 21 | "2ABD1A31041160FA" |
"46B1D412BC017E30_A4B2B3042CF97F29_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC(C)(C)[N]1C=CN=C1" | 21 | "2ABD1A31041160FA" |
"5E020602292A70EA_FC5972C2BC2309F6_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1=NC=CC(=C1)CN" | 21 | "2ABD1A31041160FA" |
"D74D70F07890FD66_1FC35C39CFE693D8_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1=C(C)C=C(C=C1)Cl" | 21 | "2ABD1A31041160FA" |
"6DEC952C2CDAD16B_7606EC676432DDFF_6031_UN" | "COC(=O)N(C)CCCC(=O)OCCNC1=NC=CN=C1" | 21 | "2ABD1A31041160FA" |
"64F98808ADD2C8B3_BD003DECB86203BD_6031_DP" | "COC(=O)N(C)CCCC(=O)OCC1(COC)CCNC1" | 21 | "2ABD1A31041160FA" |
"BB0AAACD4AC80B9F_D192C67C830ED4DD_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1(C(OC)=O)COC1" | 21 | "2ABD1A31041160FA" |
"1A2EA558AB193518_F9B454A36902D5B8_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1(CN)CCCCC1" | 21 | "2ABD1A31041160FA" |
"BDCD9F91E28324F4_8434C0F6CF6A3DFF_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1=NC(=CS1)C2CC2" | 21 | "2ABD1A31041160FA" |
"F83E746E277C7B11_7A4CD4570B754282_6031_DP" | "COC(=O)N(C)CCCC(=O)OCC1CNCC(C1)(C)C" | 21 | "2ABD1A31041160FA" |
"D342894BA1340238_04C102C131D929A3_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1=C(N)C=CC=C1Br" | 21 | "2ABD1A31041160FA" |
"DF4BA5DB6E3DE258_C7F0D156C2EBC962_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1CC2C(C1)C2(F)F" | 21 | "2ABD1A31041160FA" |
"45335105C390B319_93A942A2CA957EE2_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1CCC(NC)CC1" | 21 | "2ABD1A31041160FA" |
"AEE1C76CA1C69FB2_8E58F2A1F0C4EAFB_6031_DP" | "COC(=O)N(C)CCCC(=O)OCCC1=C(N)C=CN=C1" | 21 | "2ABD1A31041160FA" |
"D5E90D34FBE315DA_D7072A2B8C86DD20_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1(CCOCC1)C=C" | 21 | "2ABD1A31041160FA" |
"A7648BF9F1A2064A_F8BA7722C9B0BC1F_6031_UN" | "COC(=O)N(C)CCCC(=O)OCCC1=CC=C(N)C=C1" | 21 | "2ABD1A31041160FA" |
"C12CADE092EFF8A4_210E3504911A72A6_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC2CNC1(CCC1)C2" | 21 | "2ABD1A31041160FA" |
"4AE1F909FEF978A3_02B72260705CFF34_6031_UN" | "COC(=O)N(C)CCCC(=O)OCCN1CCC(CC1)=O" | 21 | "2ABD1A31041160FA" |
"FDFA7ED6F9C6F6CC_A8EC3309252E935E_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1(OC)CCNCC1" | 21 | "2ABD1A31041160FA" |
"2FFF70FA7ECC5CEA_AE2204E7E8BAC6B8_6031_UN" | "COC(=O)N(C)CCCC(=O)OCCC(F)(F)C(F)(F)F" | 21 | "2ABD1A31041160FA" |
"9721E4D582CB069C_8D58721659501E15_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1=NN=C(S1)C2CC2" | 21 | "2ABD1A31041160FA" |
"532D653CF469C215_D13F0163964E5ECD_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1=C(C)C(=CC=C1)Cl" | 21 | "2ABD1A31041160FA" |
"FDFA7ED6F9C6F6CC_DB27DCB3076E3B61_6031_DP" | "COC(=O)N(C)CCCC(=O)OCC1(OC)CCNCC1" | 21 | "2ABD1A31041160FA" |
"66AA6E5C31DFE9C8_8B576441BA24F76B_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1=NC(=CC(=C1)Cl)Cl" | 21 | "2ABD1A31041160FA" |
"5C5CFC9C1CF48C89_7A7B83F421D2D11F_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1=CSC(=N1)COC" | 21 | "2ABD1A31041160FA" |
"BD8DEB6760B1466A_2E2486CB723A348F_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC(CCCC)CC#C" | 21 | "2ABD1A31041160FA" |
"A5AF200E43F46F0E_47D026ACBDB0886E_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC(C(N)C1CC1)(F)F" | 21 | "2ABD1A31041160FA" |
"D32B3ED80C5F328D_51D8DCAF0ED5109A_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1CCC(CI)OC1" | 21 | "2ABD1A31041160FA" |
"6B34FB6DBD38B74B_754FAC50AF986E02_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1(N)C[S](CC1)(=O)=O" | 21 | "2ABD1A31041160FA" |
"33EC256EE02E54C7_E41FE97338FF7094_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1=C(OC=N1)C(F)F" | 21 | "2ABD1A31041160FA" |
"4FE1E8D458B9E6CC_294F58508D0608B2_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1C2CNC1CCC2" | 21 | "2ABD1A31041160FA" |
"ED20B7D9E9943DB7_5DC80A56F4F3E3A1_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1CCN(CCN)C1" | 21 | "2ABD1A31041160FA" |
"7C4C2612EFD8F3C8_6CDB4CCBBD418BB0_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC(=C1CNCCC1)F" | 21 | "2ABD1A31041160FA" |
"0947E8B50F5E93EC_7A9CACD80C445632_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1=C(N=CC(=C1)Cl)Cl" | 21 | "2ABD1A31041160FA" |
"68A8134A468E4F37_C6EAC1384AB58C84_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC(C)(C)CNC1CC1" | 21 | "2ABD1A31041160FA" |
"49A1699AEC25883E_CEF629C446C2A6D6_6031_UN" | "COC(=O)N(C)CCCC(=O)OC[C@H]1O[C@H](OC)CNC1" | 21 | "2ABD1A31041160FA" |
"841CF7D805606BD2_45A1D5FC62DE0175_6031_UN" | "COC(=O)N(C)CCCC(=O)OC[C@H]1CC[C@@H](N(C)C)C1" | 21 | "2ABD1A31041160FA" |
"DDB3A79861900321_E892A6B1B5DA1DC2_6031_UN" | "O(C(=O)C1=CN=C(S1)C2=CC=CO2)CC3COC(C)(C)O3" | 21 | "4D30C67EF8B2DDBA" |
"4ABCC13591027E3F_F1ADED2002321FC5_6031_UN" | "O(C(=O)C1=CN=C(S1)C2=CC=CO2)CCCCCCCBr" | 21 | "4D30C67EF8B2DDBA" |
"3CC67B12ADF2C0D3_419120FC21E50B2B_6031_UN" | "O(C(=O)C1=CN=C(S1)C2=CC=CO2)CCNC3CCCC3" | 21 | "4D30C67EF8B2DDBA" |
"124E5221987526F4_4D050EF0A8B9F81E_6031_UN" | "O(C(=O)C1=CN=C(S1)C2=CC=CO2)CCC3CCCN3C" | 21 | "4D30C67EF8B2DDBA" |
"B3FB7542F0ABCA13_5B85A9B07A059F84_6031_UN" | "O(C(=O)C1=CN=C(S1)C2=CC=CO2)CCC3CCCCC3" | 21 | "4D30C67EF8B2DDBA" |
"37D0A90741061643_1CA9C3DAA6166BA2_6031_UN" | "O(C(=O)C1=CN=C(S1)C2=CC=CO2)CC3CCCCC3N" | 21 | "4D30C67EF8B2DDBA" |
"37A21BB2ABE1B95D_65E6CF2C3193B9CB_6031_UN" | "O(C(=O)C1=CN=C(S1)C2=CC=CO2)CC3=CC=CC(=C3)N" | 21 | "4D30C67EF8B2DDBA" |
"25F0F70C09077777_C4BC949E288DBE0A_6031_UN" | "O(C(=O)C1=CN=C(S1)C2=CC=CO2)CCN3CCNC3=O" | 21 | "4D30C67EF8B2DDBA" |
"30221CD73A0D3517_5C75C7840C820FCA_6031_UN" | "O(C(=O)C1=CN=C(S1)C2=CC=CO2)CC(C)(C)CCCN" | 21 | "4D30C67EF8B2DDBA" |
"A7EF5ECAF39780DA_4C7834CCAD14268B_6031_UN" | "O(C(=O)C1=CN=C(S1)C2=CC=CO2)CC3=C(N=C(C)S3)C" | 21 | "4D30C67EF8B2DDBA" |
"8F301E491F67765A_E7D0C93E932CE364_6031_UN" | "O(C(=O)C1=CN=C(S1)C2=CC=CO2)CCNCCCCC" | 21 | "4D30C67EF8B2DDBA" |
"C8B69EA28B628598_BA6D0BD7D09315F1_6031_UN" | "O(C(=O)C1=CN=C(S1)C2=CC=CO2)CC3=CC(=CC=C3)Cl" | 21 | "4D30C67EF8B2DDBA" |
"939C7698FC3495FE_0DDD946D0B3CE03B_6031_UN" | "O(C(=O)C1=CN=C(S1)C2=CC=CO2)CC3CCC(N)CC3" | 21 | "4D30C67EF8B2DDBA" |
"0C33FB43D75B8478_4413606BB2A1A757_6031_DP" | "O(C(=O)C1=CN=C(S1)C2=CC=CO2)CC3=CN=C(N)C=C3" | 21 | "4D30C67EF8B2DDBA" |
"3EC18206BFE0C997_98502A97508CBF3B_6031_UN" | "O(C(=O)C1=CN=C(S1)C2=CC=CO2)CC3=CC(=NC=C3)Cl" | 21 | "4D30C67EF8B2DDBA" |
"A8A1C8E8E27D9635_EB070825CC726FED_6031_UN" | "O(C(=O)C1=CN=C(S1)C2=CC=CO2)CC3(N)CCCCC3" | 21 | "4D30C67EF8B2DDBA" |
"8934B41AD102D5CE_264C018C3F6D5A87_6031_UN" | "O(C(=O)C1=CN=C(S1)C2=CC=CO2)CC3=NC=C[N]3CC" | 21 | "4D30C67EF8B2DDBA" |
"2848BF2905962859_CB8A894314367576_6031_UN" | "O(C(=O)C1=CN=C(S1)C2=CC=CO2)CCC3=NC=CN=C3" | 21 | "4D30C67EF8B2DDBA" |
"B7C60F6E9F7F3CB6_768EC280A7C1DB41_6031_UN" | "O(C(=O)C1=CN=C(S1)C2=CC=CO2)CC3CCN(C)CC3" | 21 | "4D30C67EF8B2DDBA" |
"0F3BADAD69D4B553_0BF4685412F9147A_6031_UN" | "O(C(=O)C1=CN=C(S1)C2=CC=CO2)CCOCCC(C)C" | 21 | "4D30C67EF8B2DDBA" |
"877BAA544866EF5E_6393291E4D919179_6031_UN" | "O(C(=O)C1=CN=C(S1)C2=CC=CO2)CCN3CCOC3=O" | 21 | "4D30C67EF8B2DDBA" |
"F31397B5F7ED6C75_4E63F9E2E5E7E3E5_6031_UN" | "O(C(=O)C1=CN=C(S1)C2=CC=CO2)CC3=NC=C[N]3C=C" | 21 | "4D30C67EF8B2DDBA" |
"A4D7D585C9F3D88F_4FE519BAB853467C_6031_UN" | "O(C(=O)C1=CN=C(S1)C2=CC=CO2)CC[N]3C=C(N)C=N3" | 21 | "4D30C67EF8B2DDBA" |
"016BF132BDCF0549_564FD996DC552A58_6031_DP" | "O(C(=O)C1=CN=C(S1)C2=CC=CO2)CC3NC(OC3)(C)C" | 21 | "4D30C67EF8B2DDBA" |
"8A6FA9C3F4AED866_B93465EA4387850B_6031_UN" | "O(C(=O)C1=CN=C(S1)C2=CC=CO2)CC3=C([NH]N=C3C)C" | 21 | "4D30C67EF8B2DDBA" |
"FAD2AD0758A2B57E_113731D2102A8A3C_6031_UN" | "O(C(=O)C1=CN=C(S1)C2=CC=CO2)CC3=NC=C([N]3C)Cl" | 21 | "4D30C67EF8B2DDBA" |
"745E740349AFF42D_BF8C53A07DE83E4F_6031_UN" | "O(C(=O)C1=CN=C(S1)C2=CC=CO2)C[C@H]3COC(C)(C)O3" | 21 | "4D30C67EF8B2DDBA" |
"6C71760F28065D42_F1A4B6594E169D74_6031_UN" | "O(C(=O)C1=CN=C(S1)C2=CC=CO2)CC(NC(C)C)(C)C" | 21 | "4D30C67EF8B2DDBA" |
"AF367F8ABDBC57FB_7D1B8DD31053BDDA_6031_UN" | "O(C(=O)C1=CN=C(S1)C2=CC=CO2)CC[N]3N=C(N)C=C3" | 21 | "4D30C67EF8B2DDBA" |
"6FD3DB8772A52A22_6B6C6419CFFF6F62_6031_UN" | "O(C(=O)C1=CN=C(S1)C2=CC=CO2)CCCC3CCCN3" | 21 | "4D30C67EF8B2DDBA" |
"864CCE2643ED1F9F_4379E9980C01C5BA_6031_UN" | "O(C(=O)C1=CN=C(S1)C2=CC=CO2)CCNCC(C)(C)C" | 21 | "4D30C67EF8B2DDBA" |
"812CC0A09843AA0F_E16370E6000E53EB_6031_UN" | "O(C(=O)C1=CN=C(S1)C2=CC=CO2)CC3=CSC(=N3)CC" | 21 | "4D30C67EF8B2DDBA" |
"9F92D77FA78D7E90_B8DE91E1ED949981_6031_UN" | "O(C(=O)C1=CN=C(S1)C2=CC=CO2)CCC[N]3C=CC=N3" | 21 | "4D30C67EF8B2DDBA" |
"896CCD8A0BF7101E_84F18AC038A20CFA_6031_UN" | "O(C(=O)C1=CN=C(S1)C2=CC=CO2)CC3=CN=C(C)C=N3" | 21 | "4D30C67EF8B2DDBA" |
"6252375D61D8576D_712C74C6266FDC02_6031_UN" | "O(C(=O)C1=CN=C(S1)C2=CC=CO2)CCCC3=C[NH]C=N3" | 21 | "4D30C67EF8B2DDBA" |
"A871FF8184D68B08_71F2ECCCBD61F4DA_6031_UN" | "O(C(=O)C1=CN=C(S1)C2=CC=CO2)CC[N]3N=C(N)N=C3" | 21 | "4D30C67EF8B2DDBA" |
"249B763A2760BCA7_E0B8F491634B062E_6031_UN" | "O(C(=O)C1=CN=C(S1)C2=CC=CO2)CC(CC(C)C)(C)N" | 21 | "4D30C67EF8B2DDBA" |
"889ADB29AC010A70_18C0A2BB3D79709C_6031_UN" | "O(C(=O)C1=CN=C(S1)C2=CC=CO2)CC3CCN(CC)C3" | 21 | "4D30C67EF8B2DDBA" |
"EBCAEAF0CA44B086_66539E27E50505A4_6031_UN" | "O(C(=O)C1=CN=C(S1)C2=CC=CO2)CCCOCC(C)C" | 21 | "4D30C67EF8B2DDBA" |
"95CDBE5C4E87E223_6848859FE55AB2E5_6031_UN" | "O(C(=O)C1=CN=C(S1)C2=CC=CO2)CCCNC(C)(C)C" | 21 | "4D30C67EF8B2DDBA" |
"91C2DE8431989B6F_8C26AF68EE065F50_6031_DP" | "O(C(=O)C1=CN=C(S1)C2=CC=CO2)CC34CC(CNC3)C4" | 21 | "4D30C67EF8B2DDBA" |
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