product_name stringlengths 43 43 | product_smiles stringlengths 23 83 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
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"773143E7072831D5_D8DAB617AFD972A6_6031_UN" | "CC(CC(=O)OCC1=NC=CC(=C1)N)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
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"7CB37040B38DC815_A8EEC8E2D7631949_6031_UN" | "CC(CC(=O)OCC1=NC=CC(=C1)Br)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
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"611B0A8247458C9D_81B5459F9327E4C2_6031_UN" | "CC(CC(=O)OCC1(OCC)CCC1)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
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"8BE3C2DAED33472F_C0B0FC5248223F3A_6031_UN" | "CC(CC(=O)OCC1(C)CCCOC1)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"4D8951EA1D20EB95_884F014291CC2B9A_6031_UN" | "CC(CC(=O)OCC1=CC(=NC=C1)F)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"893D1575A4F24275_1227EFE8ECD65D77_6031_DP" | "CC(CC(=O)OCC1(CN)CCCC1)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"F649A3A4537A3CA8_C63076BD05B1107A_6031_UN" | "CC(CC(=O)OCC1=C(C=CC=N1)Cl)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"85DD3505A25990AA_988F1D7375E4D481_6031_UN" | "CC(CC(=O)OC[C@@H]1[C@H](C)CCCN1)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"21AA70F47B99E021_E556AFBCDB32262E_6031_UN" | "CC(CC(=O)OCC1=C(C=CN=C1)Cl)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"DB53E16065C2EECA_70986E5D6D6A8F5D_6031_UN" | "CC(CC(=O)OC[C@H]1C[C@@H](C)NCC1)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"127C1504AF8226D2_0332B1FBE0F14C10_6031_UN" | "CC(CC(=O)OCC1=C(C=CC=N1)Br)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"FA57603CFEAA62DF_6A59EF0B0F761748_6031_UN" | "CC(CC(=O)OCCCC1OCCO1)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"F2D6A1682BC74674_73B30CE41D19E2A1_6031_DP" | "CC(CC(=O)OCCSCC1CNC1)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"0292F3EA6338A871_58453C3BB6A91F5D_6031_UN" | "CC(CC(=O)OCC2CC1(CCN1)C2)C3=C(C=CC=C3)F" | 21 | "6AACA0BD498C39D5" |
"FD198A4154F54059_85AEBF6369ED4645_6031_UN" | "CC(CC(=O)OCCC1=CC=C(C)O1)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"7204CF3276B20A71_DFAE5C701CBFC85B_6031_UN" | "CC(CC(=O)OCC1N(C)CCNC1)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"B6BFBBB640ED1FB2_9E165A230BBC8AB0_6031_UN" | "CC(CC(=O)OCC1CC(C1)C2CC2)C3=C(C=CC=C3)F" | 21 | "6AACA0BD498C39D5" |
"4594EE80BD824EA4_9CF021F883AF9111_6031_DP" | "CC(CC(=O)OCCNC1CCNC1)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"9B6FF578CECC2995_5389BB52D2DA5073_6031_UN" | "CC(CC(=O)OCC1=C(N)N=CC=C1)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"7316974E60EC4265_32EF2AC99DE38153_6031_DP" | "CC(CC(=O)OCC1=NN=C(N)C=C1)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"8EA51578849A8010_38467065F4E63CE6_6031_UN" | "CC(CC(=O)OCCC(C)C(F)(F)F)C1=C(C=CC=C1)F" | 21 | "6AACA0BD498C39D5" |
"E068DDD1332AF76A_473E0BAB267B8041_6031_UN" | "CC(CC(=O)OCC2CC1(CC1)CO2)C3=C(C=CC=C3)F" | 21 | "6AACA0BD498C39D5" |
"7661E376E73C47CE_686CEA17C3283DD8_6031_UN" | "CC(CC(=O)OCC1=CSC(=C1C)C)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"486787B202F27C19_4D44181B1886E69A_6031_UN" | "CC(CC(=O)OCCC1=C(C=CS1)Br)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"1192697998341401_836BAEB91CF99843_6031_UN" | "CC(CC(=O)OCC1OCC(C)(C)C1)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"CDE5016A616DB3B9_6123F59E9C0F9F90_6031_UN" | "CC(CC(=O)OCC1N(C)C(CC1)=O)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"1F8F5FF20B9D61BB_3305B637D98252E8_6031_UN" | "CC(CC(=O)OCC[S](OCC)(=O)=O)C1=C(C=CC=C1)F" | 21 | "6AACA0BD498C39D5" |
"5C3B3365B3FC0269_2848FD3900423250_6031_UN" | "CC(CC(=O)OCC1=C(C)N=CC=N1)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"5B7E5F22A34CFAAE_BFD2D65E48DB9065_6031_UN" | "CC(CC(=O)OC[C@H]1CCC[C@@H](C)N1)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"B1F09299B6E65C78_679CFF75BDBFA962_6031_UN" | "CC(CC(=O)OCC1=C[N](C)N=C1Br)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"5D2D06A58F97E033_88942D91E40AF7A8_6031_UN" | "CC(CC(=O)OCCC1NCCOC1)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"7316974E60EC4265_AFE1145594716FED_6031_UN" | "CC(CC(=O)OCC1=NN=C(N)C=C1)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"D2D5BE9DBACFEF66_CAA471AB15968172_6031_UN" | "CC(CC(=O)OCCOC(C(C)C)=O)C1=C(C=CC=C1)F" | 21 | "6AACA0BD498C39D5" |
"1C6F644474B17F32_55A4FFEDD913B0E9_6031_UN" | "CC(CC(=O)OCCC1CNCCO1)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"CE81A5D8A6AC660D_4126455DF3213673_6031_UN" | "CC(CC(=O)OCC12CC1CCCC2)C3=C(C=CC=C3)F" | 21 | "6AACA0BD498C39D5" |
"77C3AC51D05DAC8D_1011833DA8F85D97_6031_DP" | "CC(CC(=O)OCCC1SCCNC1)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"F54F4D7D21716C9F_60F89E2F4C6DD4F5_6031_UN" | "CC(CC(=O)OCC1(CCC1)C(F)F)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
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"0064E41882D8DD16_D1670B63802CA474_6031_DP" | "CC(CC(=O)OCC1(CCCNC1)N)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"EABCC604C42BAC0F_1A908B057F22BDAF_6031_UN" | "CC(CC(=O)OCCCCOCC=C)C1=C(C=CC=C1)F" | 21 | "6AACA0BD498C39D5" |
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"133F6D38764B8BCA_910473D89997EAFB_6031_DP" | "CC(CC(=O)OCCC1CNCCN1)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"F01349F5BEF3CB69_9E47602D83DE1BBC_6031_UN" | "CC(CC(=O)OCC1=N[N](C(=C1)C)C)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"28BB17A6846DB033_0E30E16B0B35848A_6031_UN" | "CC(CC(=O)OCCC1CCC2CC12)C3=C(C=CC=C3)F" | 21 | "6AACA0BD498C39D5" |
"A91075B4D2450591_FCC1FE430F9DD034_6031_UN" | "CC(CC(=O)OCCCN[S](N)(=O)=O)C1=C(C=CC=C1)F" | 21 | "6AACA0BD498C39D5" |
"554FEEDB683DFAC6_AED747FB08D8262F_6031_UN" | "CC(CC(=O)OCCC1=CN=N[N]1C)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"57E03CBAA83BC582_C90EA8D82A5F2AF3_6031_UN" | "CC(CC(=O)OCC1CC12CCOC2)C3=C(C=CC=C3)F" | 21 | "6AACA0BD498C39D5" |
"C3AA732D3E5011B0_72AF132A0B9AEEC1_6031_UN" | "CC(CC(=O)OCC(CCCC)CC)C1=C(C=CC=C1)F" | 21 | "6AACA0BD498C39D5" |
"24FFE91E04FF8645_3558CC2CBAD9A163_6031_UN" | "CC(CC(=O)OCC[C@@H]1C[C@H]1C2CC2)C3=C(C=CC=C3)F" | 21 | "6AACA0BD498C39D5" |
"2E7F9EBC67C22411_A3ABE8ADAFB85212_6031_UN" | "CC(CC(=O)OCC1=CC(=CC=C1)F)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
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"89AB0936419491FB_53B8F3B06F94F0CB_6031_UN" | "CC(CC(=O)OCC1=CC=C(C=C1)Cl)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"C5156C6C50C934CA_E9F9B5DDDE77A4BD_6031_UN" | "CC(CC(=O)OCC(F)(F)C(F)(F)F)C1=C(C=CC=C1)F" | 21 | "6AACA0BD498C39D5" |
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"6F9627D18EDBF3BE_B06AF5C6C0CF109B_6031_DP" | "CC(CC(=O)OCC1(NCCNC1)C)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
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"710EF26F9306634A_04F4346BB39809C3_6031_UN" | "CC(CC(=O)OCCN1CCOCC1)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"7124D335B60FACFD_DFBAC7615558BF68_6031_UN" | "CC(CC(=O)OCC1=CC(=CC=C1)S)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"023DC16CBFD959FE_6BD10EC7FB82BCAA_6031_UN" | "CC(CC(=O)OCCN1CCCCC1)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
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"6110850ED3DAB101_BDF0FFFCEBEBBC6E_6031_UN" | "CC(CC(=O)OCC(N)C1=NC=C[NH]1)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
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"256DB24B96764BFD_3BB7BCC5F1F8F02B_6031_DP" | "CC(CC(=O)OCC1CNCCCN1)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
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"CE2BC00ADAA3D429_624A30A6E5E10991_6031_UN" | "CC(CC(=O)OCC1CCCCC1=O)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"42433AB08FB0A7BD_393972C312B63D1A_6031_UN" | "CC(CC(=O)OCC12CCN(CC1)C2)C3=C(C=CC=C3)F" | 21 | "6AACA0BD498C39D5" |
"6E9FD0C3D4996333_555516F01AD26A39_6031_UN" | "CC(CC(=O)OCCCNC(NC)=O)C1=C(C=CC=C1)F" | 21 | "6AACA0BD498C39D5" |
"86ECEB61F96277AF_C94D0A4F901966D6_6031_UN" | "CC(CC(=O)OCC1(CC=C)CCC1)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"B766B52DA022F80E_C1B7017B5AE32F8D_6031_DP" | "CC(CC(=O)OC[C@@H]1CC[C@H]1C(O)=O)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
"1AA9BBA3C9B11588_BF89AD3C00799FC8_6031_UN" | "CC(CC(=O)OCC(CN)C(F)(F)F)C1=C(C=CC=C1)F" | 21 | "6AACA0BD498C39D5" |
"31A341E916F5BFE8_2E49EAEA55BE51BC_6031_UN" | "CC(CC(=O)OCCCC1CC1(C)C)C2=C(C=CC=C2)F" | 21 | "6AACA0BD498C39D5" |
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