product_name stringlengths 43 43 | product_smiles stringlengths 23 83 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
"B757388C726FB537_A802E87FC902D9FA_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCCC2=CN=C(C)C=N2" | 21 | "4C1D8C9B80BA8914" |
"3E50A2D15F592382_6294F9AFB14F2808_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCCCC2CCNCC2" | 21 | "4C1D8C9B80BA8914" |
"B1619AF3F71B1F67_10BE6AC2E0CF5A8A_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCCN(C)CC=C(C)C" | 21 | "4C1D8C9B80BA8914" |
"4B0E31BB3212758A_520CFD561D84EFC5_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2=C(C=CC(=C2)Cl)Cl" | 21 | "4C1D8C9B80BA8914" |
"A8834409C2D05D16_6064920FBE8469FE_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2=NC=C(C(C)C)S2" | 21 | "4C1D8C9B80BA8914" |
"F901807324C4BCF9_44C54D377BF12F0B_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2=NC(=NO2)N(C)C" | 21 | "4C1D8C9B80BA8914" |
"6599A1D6CF2406EC_3693CA80386C335C_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2=C(C=C(N)C=C2)Cl" | 21 | "4C1D8C9B80BA8914" |
"97924BFFA5BF8C43_4988CA77CC36697A_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCCC2=NN=C([N]2C)S" | 21 | "4C1D8C9B80BA8914" |
"B4F443EFBEFCAF6D_6CB961BC2960742B_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2=C(C=C(C=C2)Cl)Br" | 21 | "4C1D8C9B80BA8914" |
"B7E691C060C9B694_D04F176BECD0CDE4_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCCN2CCNCC2C" | 21 | "4C1D8C9B80BA8914" |
"37B25A2A130C01EB_3EBB6748FDECEF00_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2=C(C=C(C)C=C2)C" | 21 | "4C1D8C9B80BA8914" |
"DF6B1FD85636EC51_7FA7EDCBE57E14A7_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2(CCCN(C)C2)C" | 21 | "4C1D8C9B80BA8914" |
"B28611F6A00E535E_3982F12FD47A0174_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2=NC(=CC=C2)C#C" | 21 | "4C1D8C9B80BA8914" |
"E1A115BACD03BE84_B0E0582B1853D10F_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2(CC)CNCCC2" | 21 | "4C1D8C9B80BA8914" |
"4BE12C4E0B125CE2_A7D1DDD48CB638E0_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCCNC2CCOCC2" | 21 | "4C1D8C9B80BA8914" |
"E49C72D1044237D6_7F8AFFA08BC2D3CA_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2=CC(=C(C)C=C2)Br" | 21 | "4C1D8C9B80BA8914" |
"D21A8162B49F6DBB_04C1E97445E54E7C_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCCCC2=NC=C[N]2C" | 21 | "4C1D8C9B80BA8914" |
"B8F0683C761DB1D0_38B7B2E99B93044A_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2=CC=CC(=C2)NC" | 21 | "4C1D8C9B80BA8914" |
"10EA84A37A635624_5E48088039E764E6_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC(C)NCC2CCC2" | 21 | "4C1D8C9B80BA8914" |
"17D7A1C3C1979543_8AA3F2849AE6FB86_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC(CCOC)(C)C=C" | 21 | "4C1D8C9B80BA8914" |
"4E0DE7A52D7652BC_16F064B04CD3C2D7_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCCC2=C[N](CC)N=C2" | 21 | "4C1D8C9B80BA8914" |
"631D727AEAAA817B_01B7CCD24044E79C_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2=CC(=C(C=C2)Br)Cl" | 21 | "4C1D8C9B80BA8914" |
"B3D17E64C6A4351B_7F8063F388C7DA5E_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2NCC[S](C2)(=O)=O" | 21 | "4C1D8C9B80BA8914" |
"1FCD467506AA5B1B_CBFBD487EFC715FF_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2=CC(=NC=C2)NC" | 21 | "4C1D8C9B80BA8914" |
"1B00E39508A2BD19_2FE285D1A6D0A902_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2=CC(=C(C=C2)I)Cl" | 21 | "4C1D8C9B80BA8914" |
"9959C72487DD35F5_99ACBF9F7D70B365_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2=C[N](C)C(=C2)C#N" | 21 | "4C1D8C9B80BA8914" |
"D6BBAB56D975B4B0_4901A982D8FFDE32_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2C(C2)C3=C[NH]C=N3" | 21 | "4C1D8C9B80BA8914" |
"4B599C9C63306C4C_5A4C895004AD7A30_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC3=CC2=C(C=CS2)[NH]3" | 21 | "4C1D8C9B80BA8914" |
"F2C7289A1D063BF0_6A708E515E75E94C_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2CCC(CC2)C#C" | 21 | "4C1D8C9B80BA8914" |
"CF3C93C135BC5F38_30B1A8E12EDE855F_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2(OC)CCOCC2" | 21 | "4C1D8C9B80BA8914" |
"38223BA7AC6DAA0B_37DD2A929CD22736_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2(CCC)CCCN2" | 21 | "4C1D8C9B80BA8914" |
"F18F8ED1AE945E94_40E4F5BBB2E794C2_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCCOC2CCOCC2" | 21 | "4C1D8C9B80BA8914" |
"28DAFBA8D039F482_DD34F6A4B2EA5B21_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2C3(C2)CCNCC3" | 21 | "4C1D8C9B80BA8914" |
"060DAD2E7F724D0C_6EE625B6B68CF56B_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCCNC(C)C(C)(C)C" | 21 | "4C1D8C9B80BA8914" |
"1BACDDD69F05F823_8CF0CE6BE161F1AC_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2=NC=C(C=C2)C#N" | 21 | "4C1D8C9B80BA8914" |
"4482974D46D5600B_BC60E6201B9772B6_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OC[C@H](C)N2CCOCC2" | 21 | "4C1D8C9B80BA8914" |
"C6FF3C496C2B3892_E344580BC4E213AD_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2=CC=C(C=C2)C#C" | 21 | "4C1D8C9B80BA8914" |
"ED17899DB64B6D2C_9169BBA8BC987A09_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC(F)(F)C2=NC=CS2" | 21 | "4C1D8C9B80BA8914" |
"A5051298A076B680_6DBD5AAD73192F04_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2(OC)CCCCC2" | 21 | "4C1D8C9B80BA8914" |
"ECD18368C4C7F474_37C69E3D20A18FB2_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCCC2=CN=C(N)C=C2" | 21 | "4C1D8C9B80BA8914" |
"45DBF14BB9C3A2AD_7B5C986A5929EEED_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2CCC(CC2)C#N" | 21 | "4C1D8C9B80BA8914" |
"B1FD65E096EFE936_190D1E0E3F25CF22_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2=C(C=C(C)C=C2)Cl" | 21 | "4C1D8C9B80BA8914" |
"104847CA44CAE192_1BA236A4FA9ADD85_6031_DP" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC(N)CC2CCCC2" | 21 | "4C1D8C9B80BA8914" |
"9515E940A5142FC8_8F7DDEBFE6CB7F88_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC23CCCN2CCC3" | 21 | "4C1D8C9B80BA8914" |
"C5B7518823061E98_49B3DFF537200F71_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2=C(C=C(C=C2)Cl)I" | 21 | "4C1D8C9B80BA8914" |
"048294BD7AF3C445_5ACFBD1C36E73061_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCCN2CCCCCC2" | 21 | "4C1D8C9B80BA8914" |
"C38AF7043E13B196_F1D1FF907E35B766_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCCNC2CSCCC2" | 21 | "4C1D8C9B80BA8914" |
"0EF2FCE0151A4EF7_AD6A7A8F651B1787_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2=NC(=CC(=N2)C)Cl" | 21 | "4C1D8C9B80BA8914" |
"4A057B79ACFEEB63_3ADFE4FF01204206_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2=NC=C(C=C2)C#C" | 21 | "4C1D8C9B80BA8914" |
"20D6187FD07A52E8_C5E40647C747AEE8_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2=C(N=C(C=C2)Cl)Cl" | 21 | "4C1D8C9B80BA8914" |
"B260318C559D82F5_E830615E8B12D1D5_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2=NC=N[N]2C(C)C" | 21 | "4C1D8C9B80BA8914" |
"A9DCBE74180E87F1_70FFDE5A1BD3B695_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2=NC=N[N]2CCC" | 21 | "4C1D8C9B80BA8914" |
"C49D0F892F87E1E1_90C21051FAE57E54_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCCCN(CC)CCN" | 21 | "4C1D8C9B80BA8914" |
"A8AFC93A08156CA8_074C32570AAC566A_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC(CN)C2CCOC2" | 21 | "4C1D8C9B80BA8914" |
"3D3ABEBA5317BDC6_912669A3F44368F1_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC(CCC(C)(C)C)N" | 21 | "4C1D8C9B80BA8914" |
"8048AE00F81FF1DE_E91998C177C39C3F_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC(CN)CC2CCC2" | 21 | "4C1D8C9B80BA8914" |
"0F72275D663AF1EC_6ECFBC42659534A5_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCCNC2CCOC2C" | 21 | "4C1D8C9B80BA8914" |
"F8D63ECD98DB867B_9B379FCA28BD88D7_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCCC2CCCCCC2" | 21 | "4C1D8C9B80BA8914" |
"7807BDCBD18F4283_B1B2BA2EC0E7E1D9_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2=C(N)C=C(C=C2)Br" | 21 | "4C1D8C9B80BA8914" |
"C5C9E945F608037A_B83F38B660030445_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2=C(C=C(C=C2)I)Cl" | 21 | "4C1D8C9B80BA8914" |
"222D9F7F44E236F3_D1D9D664E35549BE_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2=CC=CC(=C2)SC" | 21 | "4C1D8C9B80BA8914" |
"76B60105B170AC6F_D9C18A38255A0B84_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCCOCCNC(C)C" | 21 | "4C1D8C9B80BA8914" |
"F2ADC66483FE9120_2A98C53C956557AC_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCCCCC2=NC=CS2" | 21 | "4C1D8C9B80BA8914" |
"104847CA44CAE192_7A575C8FA318FC0D_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC(N)CC2CCCC2" | 21 | "4C1D8C9B80BA8914" |
"7EEF211199E7E21F_9D61A27447D7395F_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC(C(OCC)=O)(F)F" | 21 | "4C1D8C9B80BA8914" |
"9F31F9CB6295D009_3CF8DC0EDF895ADE_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2=NC(=CC(=C2)C)Cl" | 21 | "4C1D8C9B80BA8914" |
"66DE4D1D773AB276_38E471CB52417862_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2([S](C)(=O)=O)CCC2" | 21 | "4C1D8C9B80BA8914" |
"C9467A4171E5BA51_B55848CE804D4E89_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2CCCC(F)(F)C2" | 21 | "4C1D8C9B80BA8914" |
"341CA5E272220E7B_8ECDC577ECDF27E5_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCCCCCC(OC)=O" | 21 | "4C1D8C9B80BA8914" |
"F454948D98742039_34B8FFF75AFE4B4B_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OC[C@@H](N)C2=CC=CC=C2" | 21 | "4C1D8C9B80BA8914" |
"0B08E7BD0D77BA2A_DA9A37D70EF81A20_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2(CCC2)C(F)(F)F" | 21 | "4C1D8C9B80BA8914" |
"F43018AE9C2247E9_CAB47951D7C5C10F_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2CCC[S](=O)(=O)C2" | 21 | "4C1D8C9B80BA8914" |
"C2C284A7A6DE5408_8610954B08F14421_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCCC2NCCCCC2" | 21 | "4C1D8C9B80BA8914" |
"6719B5C5CFAEFFC0_FC2A947C72E3D3B9_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2CCC2(OC)OC" | 21 | "4C1D8C9B80BA8914" |
"EC2E8045C85E041E_0B2C14BDE04F50B9_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2(C(C)C)CCNC2" | 21 | "4C1D8C9B80BA8914" |
"36A059A2FA7D9503_AB65B70B72DC01C2_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2(CCC)CNCC2" | 21 | "4C1D8C9B80BA8914" |
"C72053A307FFCEB3_1C23953E429B98B1_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCCCCCCCC=C" | 21 | "4C1D8C9B80BA8914" |
"52FD9C6867582D46_174AD8416A034256_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC[N]2C(=C(N)C=N2)N" | 21 | "4C1D8C9B80BA8914" |
"5BDCB8CF50D7B284_AB7F0283CB90A9B3_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCCCC2=COC=C2C" | 21 | "4C1D8C9B80BA8914" |
"5B7BDAFC97B8DC37_7B79409086BBB160_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2=C(OC)C=CN=C2" | 21 | "4C1D8C9B80BA8914" |
"CCDC81EDFF601EE2_DA5ADC0001E70E32_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OC[C@H]2CC[C@H](CC2)C#N" | 21 | "4C1D8C9B80BA8914" |
"100E3D965B0B8DB3_B0A7AD124D6CDF2F_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC(N)CN2CCCC2" | 21 | "4C1D8C9B80BA8914" |
"F5FDDD64EB7A865D_5A933EA8B421AA85_6031_DP" | "CC[N]1N=C(C)C(=C1C)C(=O)OCCOCCOCCN" | 21 | "4C1D8C9B80BA8914" |
"94294C77F13CC55A_8BD4027F35A67A7D_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2=NC=C(C(=C2)Cl)Br" | 21 | "4C1D8C9B80BA8914" |
"1F8E304CB82B661B_77474D2C659EDDA1_6031_DP" | "CC[N]1N=C(C)C(=C1C)C(=O)OCCCCCCCCN" | 21 | "4C1D8C9B80BA8914" |
"303AEFA7C8E27CAA_227CDBB9702FF132_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCCC2=NC=C(N)C=C2" | 21 | "4C1D8C9B80BA8914" |
"2724654C825A0A1F_0FDA155DC3BB8EFC_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC(C)(C)C(N)C2CC2" | 21 | "4C1D8C9B80BA8914" |
"9D3919D415EA9A49_3540F103130B0D8F_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCCC2=CNC(N=C2)=O" | 21 | "4C1D8C9B80BA8914" |
"D8CE32D74F99149E_624526366C4CA210_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCCCC2=CC(=CS2)Br" | 21 | "4C1D8C9B80BA8914" |
"8CEB0685FA883F28_583CC55EDD019E08_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2=CC(=C(C=C2)Br)C" | 21 | "4C1D8C9B80BA8914" |
"393B23154F1E56DE_D11C11BF06E0E79B_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC(CC(OCC)=O)N" | 21 | "4C1D8C9B80BA8914" |
"532D7F37F6D7EDCA_E03FEE60C663F5D5_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCCC2=C(C)N=CC=N2" | 21 | "4C1D8C9B80BA8914" |
"CD3F8CECD9F9D7A9_2AA83A69D2B78499_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2CNCCC2(F)F" | 21 | "4C1D8C9B80BA8914" |
"0189280F15395D6E_40B704BDDEA7C7DC_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2=C(N=CC(=C2)Br)Cl" | 21 | "4C1D8C9B80BA8914" |
"5F908CCAA87B521C_E695A7FF91C38ACB_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2=CC(=NC(=C2)Br)C" | 21 | "4C1D8C9B80BA8914" |
"1C5E2E264BC3509E_FA7417F77E7EDCF6_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2=CN=C(COC)S2" | 21 | "4C1D8C9B80BA8914" |
"250748A86FE30C5C_6E91CB80A82CC5A4_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2=NN=C(C(C)C)[NH]2" | 21 | "4C1D8C9B80BA8914" |
"E3AD493D14ADA4E1_AB225FFE2BE18AD0_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCC2=CC(=NO2)C(C)=O" | 21 | "4C1D8C9B80BA8914" |
"31A9196A7070CE25_4B5813B7AA343D12_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCCC2=CC(=CC=C2)F" | 21 | "4C1D8C9B80BA8914" |
"0C89A73A11BCF737_DD43445ADC4ED73D_6031_UN" | "CC[N]1N=C(C)C(=C1C)C(=O)OCCC2=C(C=CC=C2)Br" | 21 | "4C1D8C9B80BA8914" |
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