product_name stringlengths 43 43 | product_smiles stringlengths 23 83 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
"1165DFC7308CAA31_C0A28E13E8C46934_6031_UN" | "CN(CCC#C)CC(=O)OCC1=C(C)OC(=C1)C(C)(C)C" | 21 | "599D759A643E7E14" |
"8CB52CD7222DFCEA_994DC679E63ED544_6031_UN" | "CN(CCC#C)CC(=O)OCCN1CCCC2NCCC12" | 21 | "599D759A643E7E14" |
"5003F12D70C189AC_7BA3F0A0C5A5765D_6031_UN" | "CN(CCC#C)CC(=O)OCC1(CCNCC1)C(F)(F)F" | 21 | "599D759A643E7E14" |
"ECE184AE0F0D9C84_568FDEC7D3261F28_6031_UN" | "CN(CCC#C)CC(=O)OCC1=CSC(=N1)C2OCCO2" | 21 | "599D759A643E7E14" |
"3DE0BD29F97782B0_29D1EDC5A6F5DB29_6031_UN" | "CN(CCC#C)CC(=O)OCC(CCCCCCCC)N" | 21 | "599D759A643E7E14" |
"A40B247FE03B9323_9A5AE49C74CE41C2_6031_UN" | "CN(CCC#C)CC(=O)OCC12N(CCNC1)CCOC2" | 21 | "599D759A643E7E14" |
"F615A0BB46EA5807_D9EE18B82C7867E5_6031_UN" | "CN(CCC#C)CC(=O)OCC1CCN1C2CCOCC2" | 21 | "599D759A643E7E14" |
"E5B4D3EC36CC28BD_362B4EE7719B6BE3_6031_UN" | "CN(CCC#C)CC(=O)OCC(F)(F)C1=CC=C(C=C1)F" | 21 | "599D759A643E7E14" |
"1A137459498163BC_35A3336AFE7A74C1_6031_UN" | "CN(CCC#C)CC(=O)OCC1=CN=CC(=C1)C(OC)=O" | 21 | "599D759A643E7E14" |
"329930EE5BEA80D2_EAC8D76AAE5580C3_6031_UN" | "CN(CCC#C)CC(=O)OCC1=C(C=C(OC)C=C1)OC" | 21 | "599D759A643E7E14" |
"B67617EA70660ACF_6CA735C828047F3E_6031_UN" | "CN(CCC#C)CC(=O)OCC1(CCC1)C2CCCCO2" | 21 | "599D759A643E7E14" |
"D90AEFF461FBA54F_7BF83CD606C4E0DB_6031_UN" | "CN(CCC#C)CC(=O)OCC1CC2CCC(C1)[S]2(=O)=O" | 21 | "599D759A643E7E14" |
"5F9303556A37DAF3_666C9E7652C85CAD_6031_DP" | "CN(CCC#C)CC(=O)OCC1CCC2(CN1)CCCC2" | 21 | "599D759A643E7E14" |
"158C81682D9B8347_D07A91FA1FF893FC_6031_UN" | "CN(CCC#C)CC(=O)OCCC1=CC2=C(C=C1)OCO2" | 21 | "599D759A643E7E14" |
"822D53059BF5432E_265B476269330FCD_6031_UN" | "CN(CCC#C)CC(=O)OCC(C)(N)C1=CC(=CC=C1)Br" | 21 | "599D759A643E7E14" |
"853A89DCF1CF0A0A_90E7226AC88020AF_6031_UN" | "CN(CCC#C)CC(=O)OCC1=CC(=NN=C1C2CC2)C" | 21 | "599D759A643E7E14" |
"68BAF14B201ECEDB_C774EB4917EF0429_6031_UN" | "CN(CCC#C)CC(=O)OCC1=C(CC(C)C)C=CC=C1" | 21 | "599D759A643E7E14" |
"AA493B9A96A6437E_7DF6ED009A05B62D_6031_UN" | "CN(CCC#C)CC(=O)OCCOC1CC[S](=O)(=O)CC1" | 21 | "599D759A643E7E14" |
"9665D997F479CDB2_934D8A8881CB62AE_6031_DP" | "CN(CCC#C)CC(=O)OCC1CNCC12CCNCC2" | 21 | "599D759A643E7E14" |
"D7D0E8ABFA71E507_7D1AA0066A03F59D_6031_UN" | "CN(CCC#C)CC(=O)OCCOC1(CN)CCCCC1" | 21 | "599D759A643E7E14" |
"77057C04D88ECA4D_D13A45C2C79AD5E0_6031_UN" | "CN(CCC#C)CC(=O)OCC2CCOC1(CCCC1)C2" | 21 | "599D759A643E7E14" |
"6E7123FF375C07FC_31D2F592DB27F88E_6031_UN" | "CN(CCC#C)CC(=O)OCC(N)CCC1=CC=NC=C1" | 21 | "599D759A643E7E14" |
"4E76FD5C8282F8C2_03F0F2C073A49E6D_6031_UN" | "CN(CCC#C)CC(=O)OCC[N]1N=C(C)C(=C1N)C#N" | 21 | "599D759A643E7E14" |
"2E80E1F97699E177_63291B42904709FA_6031_UN" | "CN(CCC#C)CC(=O)OCCOC1(CN)CCSCC1" | 21 | "599D759A643E7E14" |
"09369BB02CFBA10B_C93164D944347410_6031_UN" | "CN(CCC#C)CC(=O)OC[C@@]12[C@@](C1)(CNC2)C(F)(F)F" | 21 | "599D759A643E7E14" |
"37C8DC97A118F463_84C0701C11D76A45_6031_UN" | "CN(CCC#C)CC(=O)OCCOCC[N]1C=C(Br)C=N1" | 21 | "599D759A643E7E14" |
"BDFE43065B3F8863_EB8A60BCAD9F4301_6031_UN" | "CN(CCC#C)CC(=O)OCCCOC1=NC=C(C=C1)Br" | 21 | "599D759A643E7E14" |
"9E8FE2127C3BA176_7ABD0B633094C16A_6031_UN" | "CN(CCC#C)CC(=O)OCC1=C([NH]N=C1C(OC)=O)Cl" | 21 | "599D759A643E7E14" |
"AAF5AED1EF49DDAB_B93BF64E02529599_6031_UN" | "CN(CCC#C)CC(=O)OCC1=C[N](C)N=C1C(C)(C)C" | 21 | "599D759A643E7E14" |
"C05751AAE45B3B25_07E540CDF3E85BBC_6031_UN" | "CN(CCC#C)CC(=O)OCCC2=CC1=C(N=CC=C1)[NH]2" | 21 | "599D759A643E7E14" |
"B678955FDBF2A416_927A6EF4C4B95D7F_6031_UN" | "CN(CCC#C)CC(=O)OCC1=CC(=N[N]1C)C(F)(F)F" | 21 | "599D759A643E7E14" |
"02AF63E62BB68194_4EC07B306B0A1AE6_6031_UN" | "CN(CCC#C)CC(=O)OCC2CCC1=C(C=CN=C1)N2" | 21 | "599D759A643E7E14" |
"FF17D556C17C3879_50D42AB7ED3F6B98_6031_UN" | "CN(CCC#C)CC(=O)OCC1=C([N](C)N=N1)C(F)(F)F" | 21 | "599D759A643E7E14" |
"F94A68D3F7853DD8_9031CB3A01E2BCBD_6031_UN" | "CN(CCC#C)CC(=O)OCCC1=NN=C2COCC[N]12" | 21 | "599D759A643E7E14" |
"43C864FBE06E4D1C_399CD68E340DBCAF_6031_UN" | "CN(CCC#C)CC(=O)OCC1=CC=C(C=C1)[S](=O)(=O)O" | 21 | "599D759A643E7E14" |
"0FC510FF9EB4DDA9_721040D8F9FA7C45_6031_UN" | "CN(CCC#C)CC(=O)OCC1(C(C)(F)F)CCOCC1" | 21 | "599D759A643E7E14" |
"C7252A878DFB3B41_A0343BF2A167037D_6031_UN" | "CN(CCC#C)CC(=O)OCCC(N)C1CCCCCC1" | 21 | "599D759A643E7E14" |
"298616A53DC03F36_D1916FB8B407FD7F_6031_UN" | "CN(CCC#C)CC(=O)OCC1=C(C=CC=C1)[S](=O)(=O)O" | 21 | "599D759A643E7E14" |
"EE4BE9FDDC187257_69991C0D20BFCA8E_6031_UN" | "CN(CCC#C)CC(=O)OCC1=CC(=NC=C1Br)OCC" | 21 | "599D759A643E7E14" |
"A82B2A4A6914747F_2BB947692708BDBE_6031_UN" | "CN(CCC#C)CC(=O)OCC2COC1(CCCCC1)O2" | 21 | "599D759A643E7E14" |
"73C56249FD67E9E8_380EEF8C7FE0E263_6031_UN" | "CN(CCC#C)CC(=O)OCC(CCC(OCC)=O)(F)F" | 21 | "599D759A643E7E14" |
"7E12743DAD6468B4_B378C37CFC0DD442_6031_UN" | "CN(CCC#C)CC(=O)OCCC(N)C1=CC=C(C=C1)Br" | 21 | "599D759A643E7E14" |
"F61C471D585BE268_1C3E7169C45E2A3D_6031_UN" | "CN(CCC#C)CC(=O)OCCC(C1=CC=CC(=C1)C)N" | 21 | "599D759A643E7E14" |
"C4F425130FBD7656_A37940FA518ACF6D_6031_UN" | "CN(CCC#C)CC(=O)OCC1=CC(=CN=C1)C(F)(F)F" | 21 | "599D759A643E7E14" |
"64E5ED714BF8456F_7FBDCF0A3A7CC4BE_6031_UN" | "CN(CCC#C)CC(=O)OCC(CN)CC1=CC=CC=C1" | 21 | "599D759A643E7E14" |
"96376162F0F77301_087F02F80601A459_6031_UN" | "CN(CCC#C)CC(=O)OCCN(CC)C1=CC=CC=C1" | 21 | "599D759A643E7E14" |
"783A765B8854C3A3_112DFE42AE9998E7_6031_UN" | "CN(CCC#C)CC(=O)OCC#CC1=C(C=C(C=C1)Cl)Cl" | 21 | "599D759A643E7E14" |
"F309E3C65C99B674_DB17E5DB3C55E93B_6031_UN" | "CN(CCC#C)CC(=O)OCC2=C1OCCC1=CC(=C2)Br" | 21 | "599D759A643E7E14" |
"1CEAD95688EBF77F_B6E971EB5CD075C9_6031_UN" | "CN(CCC#C)CC(=O)OCC1=C(C=C(C=C1)[N](=O)=O)Br" | 21 | "599D759A643E7E14" |
"2F3C65D31F6D9477_7C4220939D9669BC_6031_UN" | "CN(CCC#C)CC(=O)OCCNC1=C(C=C(C=C1)F)F" | 21 | "599D759A643E7E14" |
"00F16BB648D442DD_FDF1C01DF563A9E9_6031_UN" | "CN(CCC#C)CC(=O)OCCNC1=CC=C(C=C1)C#N" | 21 | "599D759A643E7E14" |
"FD22D167440E7B2A_DCAFC4550B8B7FBF_6031_UN" | "CN(CCC#C)CC(=O)OCC1NCCC2=C1C=CC=C2" | 21 | "599D759A643E7E14" |
"73A80901A5E12641_7652CAEC7A7CBF1D_6031_UN" | "CN(CCC#C)CC(=O)OCCCC1=C(C(=CC=C1)F)F" | 21 | "599D759A643E7E14" |
"493D9E67579C905D_41C4A4AF0E1A522D_6031_UN" | "CN(CCC#C)CC(=O)OCC1=CC2=C(C=C1)N=CC=C2" | 21 | "599D759A643E7E14" |
"C7F7BE46B348C2FB_1D636C4A745E90E7_6031_UN" | "CN(CCC#C)CC(=O)OCCCOC1=CC=C(C=C1)F" | 21 | "599D759A643E7E14" |
"DAA8671F39BE4D8E_41C3FEC69D0A556C_6031_UN" | "CN(CCC#C)CC(=O)OCC1=CN=C(O1)C2=CC=CS2" | 21 | "599D759A643E7E14" |
"7F325C5AAC662E62_B6A1E230E4A9A8AB_6031_DP" | "CN(CCC#C)CC(=O)OCC1(C(OC)=O)CCNCC1" | 21 | "599D759A643E7E14" |
"D0B9C05E88193A71_674297879BCDA99A_6031_UN" | "CN(CCC#C)CC(=O)OCC1=CC=C(C=C1)OCC=C" | 21 | "599D759A643E7E14" |
"FB52614E9BBED723_F62241621539B35A_6031_UN" | "CN(CCC#C)CC(=O)OCCC1=C(OC)C=CC(=C1)Cl" | 21 | "599D759A643E7E14" |
"BA0C792B11A61121_5DB6799E86F3821B_6031_UN" | "CN(CCC#C)CC(=O)OCC1CC3(C1)CC2(CCC2)C3" | 21 | "599D759A643E7E14" |
"336DCE892433E03E_71089EF09C61F614_6031_UN" | "CN(CCC#C)CC(=O)OCCC1=CC=C(OCC)C=C1" | 21 | "599D759A643E7E14" |
"4872932D330610D7_1440BE7C227B68CF_6031_UN" | "CN(CCC#C)CC(=O)OCC12CNC(=O)N1CCOC2" | 21 | "599D759A643E7E14" |
"D3BF213202D3170A_71975E89D29CDAD4_6031_UN" | "CN(CCC#C)CC(=O)OCC1CC1CC2=CC=CC=C2" | 21 | "599D759A643E7E14" |
"633401E050DF0132_C380847F930E130F_6031_UN" | "CN(CCC#C)CC(=O)OCC[C@H]2[C@H]1C[C@H](C1(C)C)CC2" | 21 | "599D759A643E7E14" |
"19779D68FC2B12F9_3380DC52A48BC403_6031_UN" | "CN(CCC#C)CC(=O)OCC1=C(C=CC(=C1)F)[N](=O)=O" | 21 | "599D759A643E7E14" |
"F6B0B6D68058541C_5E17C33DBA2F4259_6031_UN" | "CN(CCC#C)CC(=O)OCC(C(OCC)=O)(CC)CC" | 21 | "599D759A643E7E14" |
"D074ABA6F8AC6D02_2423F64AA0AEFDB0_6031_UN" | "CN(CCC#C)CC(=O)OCCC1=CC[C@@H]2C(C)(C)[C@H]1C2" | 21 | "599D759A643E7E14" |
"2EDAD40222D197D9_BC0955C9636074D2_6031_UN" | "CN(CCC#C)CC(=O)OCC1=N[N](C(=C1)C(OC)=O)C" | 21 | "599D759A643E7E14" |
"20208C6FF46545CD_9BA2EB83DF633699_6031_UN" | "CN(CCC#C)CC(=O)OCC1=CC(=CC(=C1)F)[N](=O)=O" | 21 | "599D759A643E7E14" |
"271810EECF61C2AE_05B2BBBAA0B66815_6031_UN" | "CN(CCC#C)CC(=O)OCC2(CC1=CC=CC=C1)CC2" | 21 | "599D759A643E7E14" |
"7A4640C4848AD97F_534EAB55B487AD4E_6031_UN" | "CN(CCC#C)CC(=O)OCC2=C([N]1C=CC=CC1=N2)Br" | 21 | "599D759A643E7E14" |
"3B1DB78CF0D1AA7E_11B974E622FCECDF_6031_UN" | "CN(CCC#C)CC(=O)OCC2=NC1=C(CCCCC1)S2" | 21 | "599D759A643E7E14" |
"2BCE74FAF939084F_8D4556D3A017A59A_6031_UN" | "CN(CCC#C)CC(=O)OCC1CN(C1)C2=NC=CC=C2" | 21 | "599D759A643E7E14" |
"35451D64B0084CF1_2458BEF5CA358F3C_6031_UN" | "CN(CCC#C)CC(=O)OCC1CC2(C1)NC(=O)NC2=O" | 21 | "599D759A643E7E14" |
"D7C7B5E6D78C07B5_A91C045C895F94F4_6031_UN" | "CN(CCC#C)CC(=O)OCC1(N)CCC(CC1)C(F)F" | 21 | "599D759A643E7E14" |
"B0B895053C625244_D35A82821B39BD25_6031_UN" | "CN(CCC#C)CC(=O)OCC12CCC(CN)(CC1)OC2" | 21 | "599D759A643E7E14" |
"69C087D6101BA7DE_366ABCD79CA24E0B_6031_UN" | "CN(CCC#C)CC(=O)OC[C@H](C)NC1=NC=C(C=C1)Br" | 21 | "599D759A643E7E14" |
"B14A62C2F07AF349_A10E04D28791C5D4_6031_UN" | "CN(CCC#C)CC(=O)OCC1(CCCO1)C2CCCO2" | 21 | "599D759A643E7E14" |
"982C91F8A76BC9B8_0552F1FA06221DEC_6031_UN" | "CN(CCC#C)CC(=O)OCC2(C)CC1=C(C=CC=C1)C2" | 21 | "599D759A643E7E14" |
"7D0352B79B2E8C01_1DA2CFB49F08A9A3_6031_UN" | "CN(CCC#C)CC(=O)OCCCCCCOC(=O)C=C" | 21 | "599D759A643E7E14" |
"2EDDACA2536DBDA6_2E3BA339F9B8C146_6031_UN" | "CN(CCC#C)CC(=O)OCC1=NC2=C(S1)CC(C)CC2" | 21 | "599D759A643E7E14" |
"85DDC6DFC5D3D9DC_1089A8A6DA8DB14B_6031_UN" | "CN(CCC#C)CC(=O)OCC1=COC(=C1C(OC)=O)C" | 21 | "599D759A643E7E14" |
"478DEE524F9A7086_6C34E039FFD58407_6031_UN" | "CN(CCC#C)CC(=O)OCC1(CN)C2(C1)CCOCC2" | 21 | "599D759A643E7E14" |
"66799B7998D47E63_03FA9704101A6E4E_6031_UN" | "CN(CCC#C)CC(=O)OCC1=C[N](N=N1)C2CCOC2" | 21 | "599D759A643E7E14" |
"A6E93BA618D05381_5DF5A5B257EED5BA_6031_UN" | "CN(CCC#C)CC(=O)OCCNC1(C(OC)=O)CCC1" | 21 | "599D759A643E7E14" |
"5C8E28FD7A6534FF_8A035C995E7A608D_6031_UN" | "CN(CCC#C)CC(=O)OCC1=CC=NC(=N1)CCOC" | 21 | "599D759A643E7E14" |
"0AEF3C596AFB1241_52657F844EC156E1_6031_UN" | "CN(CCC#C)CC(=O)OCC(N)CC1=CC(=CC=C1)F" | 21 | "599D759A643E7E14" |
"30DFB61FA8CA59E1_C139DAEA41FEAAB8_6031_UN" | "CN(CCC#C)CC(=O)OCCC1=NN=C2CCCC[N]12" | 21 | "599D759A643E7E14" |
"A13F18DB391109E8_8A2AB41047C0482B_6031_UN" | "CN(CCC#C)CC(=O)OCC(CN)C1=CC(=CC=C1)F" | 21 | "599D759A643E7E14" |
"0095DEE53D4E1048_A29CBF78FB21084A_6031_UN" | "CN(CCC#C)CC(=O)OCC(C)(C)C1=CN=C(C=C1)Cl" | 21 | "599D759A643E7E14" |
"BAE98AD0AC59010C_D610A1082991EB08_6031_UN" | "CN(CCC#C)CC(=O)OCC1=C[NH]N=C1C(OCC)=O" | 21 | "599D759A643E7E14" |
"159CBD4F79E2F4B9_B4FD7E99F07E0D51_6031_UN" | "CN(CCC#C)CC(=O)OCC1(CC1)C2=CN=C(C=C2)Cl" | 21 | "599D759A643E7E14" |
"0DCECA635E8AC782_A7A69CC45D1916DD_6031_UN" | "CN(CCC#C)CC(=O)OCC12CC(C(OC)=O)(C1)OC2" | 21 | "599D759A643E7E14" |
"B8E71AE6B641432D_C546B64BBF378EDB_6031_UN" | "CN(CCC#C)CC(=O)OCC2=CC1=C(CN(C)C1)C=C2" | 21 | "599D759A643E7E14" |
"8AC98350960DC9BD_E225AB25E7C7FA4C_6031_UN" | "CN(CCC#C)CC(=O)OCC1=CC=CC2=C1N=C(C)O2" | 21 | "599D759A643E7E14" |
"98675EED1A1954DB_17419BD58A245F19_6031_UN" | "CN(CCC#C)CC(=O)OCC1CCC2C(CC1)C2(F)F" | 21 | "599D759A643E7E14" |
"1A23B73224100246_CB639660BE2D47E8_6031_UN" | "CN(CCC#C)CC(=O)OCC2=NC1=C(C=CC(=C1)C)S2" | 21 | "599D759A643E7E14" |
"90F5920D8A2284C4_EE98F0BEE6CAF2B9_6031_UN" | "CN(CCC#C)CC(=O)OC[C@H]1[C@H](CC(C)(C)C)CNC1" | 21 | "599D759A643E7E14" |
"52E65D389B8C9460_04A0C554635C7324_6031_UN" | "CN(CCC#C)CC(=O)OCC1(CCCC1)C2CCCO2" | 21 | "599D759A643E7E14" |
"5B088B633F9DD118_CF3F8858D0524FF5_6031_UN" | "CN(CCC#C)CC(=O)OCCOC[C@H]1CCC[C@@H](C)N1" | 21 | "599D759A643E7E14" |
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