product_name stringlengths 43 43 | product_smiles stringlengths 23 83 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
"B13FE90BECB9D271_62AB46ED2764F481_6031_UN" | "COC(=O)N(C)CCCC(=O)OCCNC1=CC=CC=C1" | 21 | "2ABD1A31041160FA" |
"F814BB8A5189CAE2_B72C3CE1498376B3_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1(CCOCC1)C#N" | 21 | "2ABD1A31041160FA" |
"6D790CF2E1802EFA_CAF9554A2DEB6F28_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1=C(C)C=CC(=C1)Br" | 21 | "2ABD1A31041160FA" |
"D16E76E0A32C9650_510E023D67EEFB86_6031_UN" | "COC(=O)N(C)CCCC(=O)OCCN1CCOCC1=O" | 21 | "2ABD1A31041160FA" |
"BD8DC67FE742802A_B9B8376ED9F97F82_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1=C(C)C=C(C=C1)F" | 21 | "2ABD1A31041160FA" |
"D0291A272ED23A4A_1F1BC313D06759B1_6031_UN" | "COC(=O)N(C)CCCC(=O)OCCNC1CCCCC1" | 21 | "2ABD1A31041160FA" |
"077A418E12E53655_B1F786F2AA7B720D_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1=C(C=CC=C1F)F" | 21 | "2ABD1A31041160FA" |
"49A23757CD8F8D4B_E46AEE80DFA4979C_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1=C(C=CC(=N1)F)Br" | 21 | "2ABD1A31041160FA" |
"881C82CC1E0AABF6_5F30985E99C32DAD_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1=CC(=C(C)C=C1)F" | 21 | "2ABD1A31041160FA" |
"B02119A56156731D_4887B63B95B6150A_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1CCCC(CN)N1" | 21 | "2ABD1A31041160FA" |
"3C6480218F177B61_9564C24E5F7849EF_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1=CC(=CC(=C1)C)Cl" | 21 | "2ABD1A31041160FA" |
"461FBED0B20915DE_CEA27ED54DA93014_6031_UN" | "COC(=O)N(C)CCCC(=O)OCCC1=CN=C(C)C=N1" | 21 | "2ABD1A31041160FA" |
"FBF11E99DCC21212_04346F0535E4C1E6_6031_UN" | "COC(=O)N(C)CCCC(=O)OCCCC1CCNCC1" | 21 | "2ABD1A31041160FA" |
"58463CB7440D2E07_761EFC686464B364_6031_UN" | "COC(=O)N(C)CCCC(=O)OCCN(C)CC=C(C)C" | 21 | "2ABD1A31041160FA" |
"9645758DCCC6FC0D_34AC6BFC992F062B_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1=C(C=CC(=C1)Cl)Cl" | 21 | "2ABD1A31041160FA" |
"5BB6687BD0B7C765_06C404A53A2F8010_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1=NC=C(C(C)C)S1" | 21 | "2ABD1A31041160FA" |
"CB56949FD2995DDE_2265DB9DFF5AC6E5_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1=NC(=NO1)N(C)C" | 21 | "2ABD1A31041160FA" |
"501C182381E130CA_50335C2ABCC7DAB2_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1=C(C=C(N)C=C1)Cl" | 21 | "2ABD1A31041160FA" |
"97A834BF21C99E7B_2F285CDD489D8094_6031_UN" | "COC(=O)N(C)CCCC(=O)OCCC1=NN=C([N]1C)S" | 21 | "2ABD1A31041160FA" |
"F38760AB51D8C091_0A19F716ADCB9DC5_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1=C(C=C(C=C1)Cl)Br" | 21 | "2ABD1A31041160FA" |
"09F8FF81F242193B_B6EF81C1687B240A_6031_UN" | "COC(=O)N(C)CCCC(=O)OCCN1CCNCC1C" | 21 | "2ABD1A31041160FA" |
"AEDEC9D1145A8D58_581BF1E2794706EE_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1=C(C=C(C)C=C1)C" | 21 | "2ABD1A31041160FA" |
"FBF1649E94FED620_19077B6161D5FD49_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1(CCCN(C)C1)C" | 21 | "2ABD1A31041160FA" |
"0A5448424CD20F4F_5F22678550D1E89A_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1=NC(=CC=C1)C#C" | 21 | "2ABD1A31041160FA" |
"D342FFDEE75DBE0D_D640CE819CF838E1_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1(CC)CNCCC1" | 21 | "2ABD1A31041160FA" |
"D9DE42A6CB770179_C1714B7E081DD10E_6031_UN" | "COC(=O)N(C)CCCC(=O)OCCNC1CCOCC1" | 21 | "2ABD1A31041160FA" |
"4B94E47FCC18288B_192A690A0F693A24_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1=CC(=C(C)C=C1)Br" | 21 | "2ABD1A31041160FA" |
"7D13926EE62417E0_62617FDEC14EA792_6031_UN" | "COC(=O)N(C)CCCC(=O)OCCCC1=NC=C[N]1C" | 21 | "2ABD1A31041160FA" |
"BF46B3920C6B07DE_5E1724431F38EDA4_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1=CC=CC(=C1)NC" | 21 | "2ABD1A31041160FA" |
"7F7C9FCB810EE286_38E89E2ABD4C8D08_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC(C)NCC1CCC1" | 21 | "2ABD1A31041160FA" |
"C1B0A54FB4F2AAA0_EC03642E1E4D1268_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC(CCOC)(C)C=C" | 21 | "2ABD1A31041160FA" |
"DE1B8E1D2737B25C_7050F21AC8782B39_6031_UN" | "COC(=O)N(C)CCCC(=O)OCCC1=C[N](CC)N=C1" | 21 | "2ABD1A31041160FA" |
"31CFB3C769942C79_67175A78C4EF0E72_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1=CC(=C(C=C1)Br)Cl" | 21 | "2ABD1A31041160FA" |
"4E6B2904D74E16C5_1920F5590C6C33B0_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1NCC[S](C1)(=O)=O" | 21 | "2ABD1A31041160FA" |
"2987134F79031D88_AD5B422D6B6CFC11_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1=CC(=NC=C1)NC" | 21 | "2ABD1A31041160FA" |
"DE8CCF64135BEF2D_4942137B227B40EC_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1=CC(=C(C=C1)I)Cl" | 21 | "2ABD1A31041160FA" |
"B781CD649B98515E_FF0C2935F9DB5A8B_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1=C[N](C)C(=C1)C#N" | 21 | "2ABD1A31041160FA" |
"6AD468757CEFDE1B_2FA13F285C5437DC_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1C(C1)C2=C[NH]C=N2" | 21 | "2ABD1A31041160FA" |
"2D31E18496CB2F46_3CEC1FFA800693DE_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC2=CC1=C(C=CS1)[NH]2" | 21 | "2ABD1A31041160FA" |
"1E3095DF8B97FB2A_0CD018FBDADE00A2_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1CCC(CC1)C#C" | 21 | "2ABD1A31041160FA" |
"9DA182D0C53A659C_56113E4BAA756CB1_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1(OC)CCOCC1" | 21 | "2ABD1A31041160FA" |
"4F708A6AC1AE8FA1_517DBC381879CED8_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1(CCC)CCCN1" | 21 | "2ABD1A31041160FA" |
"76D91A641AC0B5C6_26446311364C7D2C_6031_UN" | "COC(=O)N(C)CCCC(=O)OCCOC1CCOCC1" | 21 | "2ABD1A31041160FA" |
"4069B5E705ABBD15_BB94600E3641B2CF_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1C2(C1)CCNCC2" | 21 | "2ABD1A31041160FA" |
"94F67F7E3AFDCE2D_0846B31C32271C85_6031_UN" | "COC(=O)N(C)CCCC(=O)OCCNC(C)C(C)(C)C" | 21 | "2ABD1A31041160FA" |
"00DA50DF40B134FC_EA5058C165CA1842_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1=NC=C(C=C1)C#N" | 21 | "2ABD1A31041160FA" |
"FAE6C26AB96A0882_DAC0708A9F3C9B58_6031_UN" | "COC(=O)N(C)CCCC(=O)OC[C@H](C)N1CCOCC1" | 21 | "2ABD1A31041160FA" |
"DBA8951E7DE8448E_85E4CEA14049FA43_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1=CC=C(C=C1)C#C" | 21 | "2ABD1A31041160FA" |
"DD4E212801F87DC5_F7C92D02383393E7_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC(F)(F)C1=NC=CS1" | 21 | "2ABD1A31041160FA" |
"E9C07DBA52CAA9F6_0B1DCC07F7B2C6EA_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1(OC)CCCCC1" | 21 | "2ABD1A31041160FA" |
"5AC41E358C235E11_51660897A40A665C_6031_UN" | "COC(=O)N(C)CCCC(=O)OCCC1=CN=C(N)C=C1" | 21 | "2ABD1A31041160FA" |
"979337776EB61528_1DFC0EC0DD820703_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1CCC(CC1)C#N" | 21 | "2ABD1A31041160FA" |
"96B8A856DE355425_7FAD88A4BB8E26CC_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1=C(C=C(C)C=C1)Cl" | 21 | "2ABD1A31041160FA" |
"4FE094734FAC6B83_7D02A00E7E31346B_6031_DP" | "COC(=O)N(C)CCCC(=O)OCC(N)CC1CCCC1" | 21 | "2ABD1A31041160FA" |
"FF5E231667E44B19_E9DD481562609666_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC12CCCN1CCC2" | 21 | "2ABD1A31041160FA" |
"D13D2F9904FB2278_2F13495FB38BE69F_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1=C(C=C(C=C1)Cl)I" | 21 | "2ABD1A31041160FA" |
"EB9CE1701A5F1F42_3C6F2BB6B24CD98F_6031_UN" | "COC(=O)N(C)CCCC(=O)OCCN1CCCCCC1" | 21 | "2ABD1A31041160FA" |
"F28FAE843A801F60_9771693AFA9E5E88_6031_UN" | "COC(=O)N(C)CCCC(=O)OCCNC1CSCCC1" | 21 | "2ABD1A31041160FA" |
"A55B4A3368843BF0_CBCAEC25E1B0FE69_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1=NC(=CC(=N1)C)Cl" | 21 | "2ABD1A31041160FA" |
"537D4441016D9730_5C7F7255858BABE8_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1=NC=C(C=C1)C#C" | 21 | "2ABD1A31041160FA" |
"C17384B4C907210D_A34490ED43EC4706_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1=C(N=C(C=C1)Cl)Cl" | 21 | "2ABD1A31041160FA" |
"49D3BB9309177FA1_8E90F7F40FB9383B_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1=NC=N[N]1C(C)C" | 21 | "2ABD1A31041160FA" |
"D1D5B4886089C909_165F48F09F785F7B_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1=NC=N[N]1CCC" | 21 | "2ABD1A31041160FA" |
"00BB02C89ED87AE4_F66286FB7E4E97BA_6031_UN" | "COC(=O)N(C)CCCC(=O)OCCCN(CC)CCN" | 21 | "2ABD1A31041160FA" |
"B766B3E1ABBE3BF2_61ECA4FD8E07BF84_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC(CN)C1CCOC1" | 21 | "2ABD1A31041160FA" |
"A9EB971570C85C6A_F786FF0970E8811F_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC(CCC(C)(C)C)N" | 21 | "2ABD1A31041160FA" |
"47837E7890432484_8FB90E6BF36875D1_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC(CN)CC1CCC1" | 21 | "2ABD1A31041160FA" |
"77864A9DB3AA797A_086F2AE8E13EDD4B_6031_UN" | "COC(=O)N(C)CCCC(=O)OCCNC1CCOC1C" | 21 | "2ABD1A31041160FA" |
"980101C00F3BDCD0_FD970960AC166139_6031_UN" | "COC(=O)N(C)CCCC(=O)OCCC1CCCCCC1" | 21 | "2ABD1A31041160FA" |
"5F4CF7EF4E6387CF_D7122C84444C0837_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1=C(N)C=C(C=C1)Br" | 21 | "2ABD1A31041160FA" |
"988DD38CED4B50C9_DE9FAE1CE4A8EDAB_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1=C(C=C(C=C1)I)Cl" | 21 | "2ABD1A31041160FA" |
"42FC4620820822B8_B77940CE67FEA050_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1=CC=CC(=C1)SC" | 21 | "2ABD1A31041160FA" |
"3FA7292A7626E07E_BF611C92A1F1E26A_6031_UN" | "COC(=O)N(C)CCCC(=O)OCCOCCNC(C)C" | 21 | "2ABD1A31041160FA" |
"9065F5BAE6C8F9F8_4C38539611CEBE42_6031_UN" | "COC(=O)N(C)CCCC(=O)OCCCCC1=NC=CS1" | 21 | "2ABD1A31041160FA" |
"4FE094734FAC6B83_1CF7CA2527B315E3_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC(N)CC1CCCC1" | 21 | "2ABD1A31041160FA" |
"9AB1839CA5AB2B3C_FBC134DEC37CD0B1_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC(C(OCC)=O)(F)F" | 21 | "2ABD1A31041160FA" |
"8637554622799B6A_5A584AA45B22B330_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1=NC(=CC(=C1)C)Cl" | 21 | "2ABD1A31041160FA" |
"A51E415392ACA89B_5E44E761D6EA918C_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1([S](C)(=O)=O)CCC1" | 21 | "2ABD1A31041160FA" |
"F14990A45B93EDED_D3F8DE6404E6A767_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1CCCC(F)(F)C1" | 21 | "2ABD1A31041160FA" |
"F0C067D689FA2527_E86D53DD6874CE0B_6031_UN" | "COC(=O)N(C)CCCC(=O)OCCCCCC(OC)=O" | 21 | "2ABD1A31041160FA" |
"5C379EFB20F1FB0F_5218695DDE55A2A5_6031_UN" | "COC(=O)N(C)CCCC(=O)OC[C@@H](N)C1=CC=CC=C1" | 21 | "2ABD1A31041160FA" |
"A8EEAF06BA734B9A_BC3AA17D8A53F3CE_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1(CCC1)C(F)(F)F" | 21 | "2ABD1A31041160FA" |
"686B4E75547AC6A6_AC14EFFB536E28E1_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1CCC[S](=O)(=O)C1" | 21 | "2ABD1A31041160FA" |
"69F0E15403223CCD_E0B003E18C5AADCF_6031_UN" | "COC(=O)N(C)CCCC(=O)OCCC1NCCCCC1" | 21 | "2ABD1A31041160FA" |
"C6C80F1D2F7DD1A6_9A8A02D6F6483A57_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1CCC1(OC)OC" | 21 | "2ABD1A31041160FA" |
"9BFB2F4A824EBAA9_6D8C821764E4B957_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1(C(C)C)CCNC1" | 21 | "2ABD1A31041160FA" |
"97EF7A6E9C416381_CDC521A1F677E82C_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1(CCC)CNCC1" | 21 | "2ABD1A31041160FA" |
"619CA4BB30DE3611_7A830394C630715F_6031_UN" | "COC(=O)N(C)CCCC(=O)OCCCCCCCC=C" | 21 | "2ABD1A31041160FA" |
"208568C80130931C_71EA4EEBEEA8ABB8_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC[N]1C(=C(N)C=N1)N" | 21 | "2ABD1A31041160FA" |
"51747DE7986AFAE2_CDDF94294F3B405D_6031_UN" | "COC(=O)N(C)CCCC(=O)OCCCC1=COC=C1C" | 21 | "2ABD1A31041160FA" |
"F002179A41E20A0F_1DD9D63A0210588E_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1=C(OC)C=CN=C1" | 21 | "2ABD1A31041160FA" |
"3367729CF40F6F84_BCFA4AAA854CE7DC_6031_UN" | "COC(=O)N(C)CCCC(=O)OC[C@H]1CC[C@H](CC1)C#N" | 21 | "2ABD1A31041160FA" |
"7722D24E8D1DFF85_D6073BB8C9C736C1_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC(N)CN1CCCC1" | 21 | "2ABD1A31041160FA" |
"0A5114FABFBD7404_3C33A802308A436B_6031_DP" | "COC(=O)N(C)CCCC(=O)OCCOCCOCCN" | 21 | "2ABD1A31041160FA" |
"1902D769FEF4800A_ED7494D5B10D9393_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC1=NC=C(C(=C1)Cl)Br" | 21 | "2ABD1A31041160FA" |
"66FD204E1559AE01_11E7DB86E135344F_6031_DP" | "COC(=O)N(C)CCCC(=O)OCCCCCCCCN" | 21 | "2ABD1A31041160FA" |
"DCAC4AC9BCBBC1A6_44DC4D13F48418DC_6031_UN" | "COC(=O)N(C)CCCC(=O)OCCC1=NC=C(N)C=C1" | 21 | "2ABD1A31041160FA" |
"78F7E25B8F524DA0_697A83F747106712_6031_UN" | "COC(=O)N(C)CCCC(=O)OCC(C)(C)C(N)C1CC1" | 21 | "2ABD1A31041160FA" |
"8CD4205ACCCC7E68_53E067A997A0E461_6031_UN" | "COC(=O)N(C)CCCC(=O)OCCC1=CNC(N=C1)=O" | 21 | "2ABD1A31041160FA" |
"4112F0CF70AD7E09_04E5B09CE8E74BFE_6031_UN" | "COC(=O)N(C)CCCC(=O)OCCCC1=CC(=CS1)Br" | 21 | "2ABD1A31041160FA" |
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