product_name stringlengths 43 43 | product_smiles stringlengths 23 83 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
"CC86B17EEB24375A_303D2A5C2EDCC30F_6031_UN" | "CCC(CC(=O)OCC1(CCOC1)C#N)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"169ACC61517A5497_3CF660E41E0A54EB_6031_UN" | "CCC(CC(=O)OCC1(CCN)CCC1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"B9C766234AD10753_EB668F1C00E5B381_6031_UN" | "CCC(CC(=O)OCCC1CCN(C)C1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"546D716916F27B38_CEB97F397D08F0E0_6031_UN" | "CCC(CC(=O)OCC(CC(CC)C)N)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
"9A0001C328DDBDB4_70679FB19B1AD46B_6031_UN" | "CCC(CC(=O)OCCNC(N(C)C)=O)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
"B8F4AEEA3D158A5B_4212AD76F2AE6513_6031_DP" | "CCC(CC(=O)OCC(C(OC)=O)(C)N)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
"97924C074F5319AD_3D159B212535EBF8_6031_UN" | "CCC(CC(=O)OCC(C)(C)CC(F)F)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
"0845AAF03568C4A6_9F37392DF19ACD46_6031_UN" | "CCC(CC(=O)OCC(N=[S](C)(=O)C)=O)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
"F1D57AE2F0A70362_1ADDE7CB00AD8C6E_6031_UN" | "CCC(CC(=O)OCCOC1CC1(F)F)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"746F9077E2259D8E_01F5C5C555283684_6031_UN" | "CCC(CC(=O)OCC1C(C)(C)C1(F)F)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"C2FACB9066E82CCE_9F41B10B881AD920_6031_UN" | "CCC(CC(=O)OCCCC1=CN=CS1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"8A1FAE1528DC60F2_C2E59071149D959C_6031_UN" | "CCC(CC(=O)OC[C@@H]1CCN([C@@H]1C)C)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"2E845FF59ED1D784_61FEA1BCFFC4329F_6031_UN" | "CCC(CC(=O)OCC1CCN1C2CC2)C3=CC=CC=C3" | 21 | "99BC2B0F65547B51" |
"F13E87D7DFCED2DB_710F646D118A5BF6_6031_UN" | "CCC(CC(=O)OCC1=CN=C([N]1C)Cl)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"5C35ED6E75BBAD9D_212BD624CA3F3313_6031_UN" | "CCC(CC(=O)OCC1CCCCC1C)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"D0CD2131B9523713_C28EFE4BCB3D3081_6031_UN" | "CCC(CC(=O)OCCOCCN=[N]#N)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
"28267724AAE61CF1_2BEA00CD0DFD3FF1_6031_UN" | "CCC(CC(=O)OCC1CCN(C)C1=O)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"4C191B40947FFDB6_51D01BE86FBC7E6C_6031_UN" | "CCC(CC(=O)OCC1(CC#N)COC1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"4631DE097A24D600_CBB678ABB45F6029_6031_UN" | "CCC(CC(=O)OCC1CCC(F)CC1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"9D5782D023336416_1E1D79E86B6AA474_6031_UN" | "CCC(CC(=O)OCCC1=N[N](C)C=C1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"ED442E96BC93EED4_74E958FFB4E701A8_6031_UN" | "CCC(CC(=O)OCC1CCC[S]1(=O)=O)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"01DC57892B22E3D6_113BC1D601ED9082_6031_DP" | "CCC(CC(=O)OC[C@H]1C[C@@H](C)NCC1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"3A7E5D8A8974F55E_B3B24196B97FB8E0_6031_UN" | "CCC(CC(=O)OCC(OC)C1CCC1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"478E465387DFCC2A_74685245A548E3ED_6031_UN" | "CCC(CC(=O)OCC(CN)CC1CC1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"78F3CE2AEB76F049_29AC7B1ED60E64E9_6031_UN" | "CCC(CC(=O)OCC1=CC=CC(=C1)C)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"A0793AD565982522_EC30C7A20CB70A60_6031_UN" | "CCC(CC(=O)OCC1=CC(=NC=C1)C)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"20180EBBDB243412_0AFCF77C591898AE_6031_UN" | "CCC(CC(=O)OCC1=NN=C(CC)S1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"42EF903E2E9E4C06_F1FCC71687076221_6031_UN" | "CCC(CC(=O)OCCCC(CCC)C)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
"9417B07BF090071E_EB62F06262916E81_6031_UN" | "CCC(CC(=O)OCC1NCCN(C)C1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"8D0DD71D98B0C548_15BF39BAB86884EF_6031_UN" | "CCC(CC(=O)OC[C@@H]1C[C@H](C)CCN1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"438E67808774B72D_770BB41E224F0757_6031_UN" | "CCC(CC(=O)OCCCC1=CC=CO1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"9A05735EBD2A1D20_2BCA3DA583013022_6031_UN" | "CCC(CC(=O)OCC1=NC=CC(=C1)N)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"6483C1261FFBF221_56EABD8DC87A8D23_6031_UN" | "CCC(CC(=O)OCC1(C)COC(=O)N1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"239F44D5CA325625_5BFE4350FBBB5BCD_6031_UN" | "CCC(CC(=O)OCC1=NC=CC(=C1)Br)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"854D3037DCA4D07C_0DD80FF014B32152_6031_UN" | "CCC(CC(=O)OCC(OCC)C1CC1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"C6EEDBEAB76B47DD_319904D3A8A9F229_6031_UN" | "CCC(CC(=O)OCC1CC1C(C)(C)C)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"6A73035931AAA7A9_C3E027DBDB4385E0_6031_UN" | "CCC(CC(=O)OCC1C2CCCCC12)C3=CC=CC=C3" | 21 | "99BC2B0F65547B51" |
"9B337B739B3B9B1F_72A5CE2DBFFFA646_6031_UN" | "CCC(CC(=O)OCC1(OCC)CCC1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"B60FB1411D4937A6_DDC0A695B335738B_6031_UN" | "CCC(CC(=O)OCC(CCC(C)C)N)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
"83A32D24BB71D80E_33A077E064FA7DBE_6031_UN" | "CCC(CC(=O)OCC1(C)CCCOC1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"AEE23549C90EE16D_7B5F8AF0BD14691E_6031_UN" | "CCC(CC(=O)OCC1=CC(=NC=C1)F)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"1AA0D0F082DC256F_E137645AC00E1FF3_6031_DP" | "CCC(CC(=O)OCC1(CN)CCCC1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"39C562B499C010F5_3520FD0F296952FE_6031_UN" | "CCC(CC(=O)OCC1=C(C=CC=N1)Cl)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"30C49144CF83905D_6B9F96C1593C9605_6031_UN" | "CCC(CC(=O)OC[C@@H]1[C@H](C)CCCN1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"EF19DB31D1F641BB_1646240EF7EA64AA_6031_UN" | "CCC(CC(=O)OCC1=C(C=CN=C1)Cl)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"01DC57892B22E3D6_8388E5EF41B2CDD9_6031_UN" | "CCC(CC(=O)OC[C@H]1C[C@@H](C)NCC1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"8C348C64E0437EB7_F0223A49CC290E94_6031_UN" | "CCC(CC(=O)OCC1=C(C=CC=N1)Br)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"B3602D49E3F35F06_994964B923AE55CC_6031_UN" | "CCC(CC(=O)OCCCC1OCCO1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"EFF9AF5F0381147B_80A3875631C1A025_6031_DP" | "CCC(CC(=O)OCCSCC1CNC1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"30DB97DD2FEB4557_AB55B7899A715DD9_6031_UN" | "CCC(CC(=O)OCC2CC1(CCN1)C2)C3=CC=CC=C3" | 21 | "99BC2B0F65547B51" |
"1BD7E26B9D61814C_76BE34D1453504C1_6031_UN" | "CCC(CC(=O)OCCC1=CC=C(C)O1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"A3333F87C744F607_2CBED7C230678ADF_6031_UN" | "CCC(CC(=O)OCC1N(C)CCNC1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"93C64177E08A9A18_6D06D1912764C834_6031_UN" | "CCC(CC(=O)OCC1CC(C1)C2CC2)C3=CC=CC=C3" | 21 | "99BC2B0F65547B51" |
"274CE5E0EFC4022B_6FE0AA4AAF77D395_6031_DP" | "CCC(CC(=O)OCCNC1CCNC1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"D7F2AEB76DD54C58_A09930E0FE0212F7_6031_UN" | "CCC(CC(=O)OCC1=C(N)N=CC=C1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"06093CD3A26C07B5_C1FFA17BB13BC3D7_6031_DP" | "CCC(CC(=O)OCC1=NN=C(N)C=C1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"EBFFAD7EF4468D00_CB56FBD7D83E7E62_6031_UN" | "CCC(CC(=O)OCCC(C)C(F)(F)F)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
"94D29B1E6E8FA5C1_B42E80190AA3C2C5_6031_UN" | "CCC(CC(=O)OCC2CC1(CC1)CO2)C3=CC=CC=C3" | 21 | "99BC2B0F65547B51" |
"B1E0C06EA176F2BB_9B7C61A5EFF07F5C_6031_UN" | "CCC(CC(=O)OCC1=CSC(=C1C)C)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"89970C3D1EE86DDE_BE5493A9345EA41E_6031_UN" | "CCC(CC(=O)OCCC1=C(C=CS1)Br)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"6C83626F734CF6B0_707B250B3021DAC7_6031_UN" | "CCC(CC(=O)OCC1OCC(C)(C)C1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"D26E7D8D27408C07_92337E2CB0D7DD14_6031_UN" | "CCC(CC(=O)OCC1N(C)C(CC1)=O)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"68F65E4FAFF09BA9_C0153D85F55A106C_6031_UN" | "CCC(CC(=O)OCC[S](OCC)(=O)=O)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
"7F225D8C60AA5F64_DB58768B2C9A70D4_6031_UN" | "CCC(CC(=O)OCC1=C(C)N=CC=N1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"BC71587369CE6496_4CC25DEC6403D2E1_6031_UN" | "CCC(CC(=O)OC[C@H]1CCC[C@@H](C)N1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"C585B69CEEB615B5_948C74C79167EBE6_6031_UN" | "CCC(CC(=O)OCC1=C[N](C)N=C1Br)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"3B8CF3A7416047C1_7B84A623C8D2B52C_6031_UN" | "CCC(CC(=O)OCCC1NCCOC1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"06093CD3A26C07B5_5CF19FE7B8A92D69_6031_UN" | "CCC(CC(=O)OCC1=NN=C(N)C=C1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"FEFC3793BCFDC8CE_39B4FA19394EC3F6_6031_UN" | "CCC(CC(=O)OCCOC(C(C)C)=O)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
"FA7E67DCF29FE62A_A6B4745FF5CBF26D_6031_UN" | "CCC(CC(=O)OCCC1CNCCO1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"5E7F4BD28B9C9A1B_B236CEEFDFF974F7_6031_UN" | "CCC(CC(=O)OCC12CC1CCCC2)C3=CC=CC=C3" | 21 | "99BC2B0F65547B51" |
"0BE9BE7E76DB7A47_E301088F84201F13_6031_DP" | "CCC(CC(=O)OCCC1SCCNC1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"20637AD1A6EA3C4B_93E8159D60B59671_6031_UN" | "CCC(CC(=O)OCC1(CCC1)C(F)F)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"1DDA1A6991E671F5_8C800669014B29F4_6031_UN" | "CCC(CC(=O)OCC1=CN=CC(=C1)C)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"2C4C3DB8B3245C2D_227780D1ACF4E6F0_6031_DP" | "CCC(CC(=O)OCC1(CCCNC1)N)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"B1BAB81A476D6843_E98000B753FAFF2B_6031_UN" | "CCC(CC(=O)OCCCCOCC=C)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
"991A0A5F21F5648E_8666AA3FB4B0258E_6031_UN" | "CCC(CC(=O)OC[C@@H]1COC(C)(C)O1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"9AA2A3D1DE8B2343_6214F86AB54FA87F_6031_DP" | "CCC(CC(=O)OCCC1CNCCN1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"6E4A2A0F89B40CDD_6D57EB9FAF065938_6031_UN" | "CCC(CC(=O)OCC1=N[N](C(=C1)C)C)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"C094DF6EE97FBE66_FD206AD927EDC60E_6031_UN" | "CCC(CC(=O)OCCC1CCC2CC12)C3=CC=CC=C3" | 21 | "99BC2B0F65547B51" |
"87225942137E9E2E_0FD175F1234592B0_6031_UN" | "CCC(CC(=O)OCCCN[S](N)(=O)=O)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
"987746EA8DE2ED4C_5DC7CC49240064AB_6031_UN" | "CCC(CC(=O)OCCC1=CN=N[N]1C)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"29EBABDFED2E6E71_3A1E236A06876877_6031_UN" | "CCC(CC(=O)OCC1CC12CCOC2)C3=CC=CC=C3" | 21 | "99BC2B0F65547B51" |
"D35EF424E6A272AB_81BF98982742AC45_6031_UN" | "CCC(CC(=O)OCC(CCCC)CC)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
"87D346D572A81167_C648479E9601E3E7_6031_UN" | "CCC(CC(=O)OCC[C@@H]1C[C@H]1C2CC2)C3=CC=CC=C3" | 21 | "99BC2B0F65547B51" |
"8E97F327B2953785_50BB631F83601096_6031_UN" | "CCC(CC(=O)OCC1=CC(=CC=C1)F)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"1B23D50806257705_AA052C7A283B4F76_6031_UN" | "CCC(CC(=O)OCCC1=C(C)N=CS1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"8D244A514D34304B_A0A87802434CB24F_6031_UN" | "CCC(CC(=O)OCC1=CC=C(C=C1)Cl)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"3D5AD300943A0810_1AE93E6FF2AFE639_6031_UN" | "CCC(CC(=O)OCC(F)(F)C(F)(F)F)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
"865ACF34CEF0982B_BABB2CFB32862B47_6031_UN" | "CCC(CC(=O)OCC1CC2CCC1C2)C3=CC=CC=C3" | 21 | "99BC2B0F65547B51" |
"4D4826A946FC31BE_437A7E74EC17521F_6031_DP" | "CCC(CC(=O)OCC1(NCCNC1)C)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"F42D26565A01556A_125D3D9A8D19AF48_6031_UN" | "CCC(CC(=O)OCC(COC)C(C)C)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
"0469629E645DD423_47E4D76541FE887F_6031_UN" | "CCC(CC(=O)OCCCC1=COC=C1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"2D5F0A554B8E1F14_F7E4BFD99F404B47_6031_UN" | "CCC(CC(=O)OCCN1CCOCC1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"A24FB89D1439B143_2CAA4CD37980FDEC_6031_UN" | "CCC(CC(=O)OCC1=CC(=CC=C1)S)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"178C9BCEA2DD41EE_98C18575D75AFE2E_6031_UN" | "CCC(CC(=O)OCCN1CCCCC1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"D0884F8E5AE4C624_56B0538D6A6DE959_6031_UN" | "CCC(CC(=O)OCCC1CCCCN1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"B0B2723B7D0B1119_B4DF5D65FA0D01DE_6031_UN" | "CCC(CC(=O)OCC1=C(C=CC=C1)F)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"C9021EEA95BE479B_7CEA491A0858252A_6031_UN" | "CCC(CC(=O)OCCCCCCCC)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
"A408B2AC3E259BBB_5CF7F66D274DE182_6031_UN" | "CCC(CC(=O)OCCN1CCNCC1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
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