product_name stringlengths 43 43 | product_smiles stringlengths 23 83 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
"F136AA08CF15AD11_181707D4E99E7E36_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=C(N=C(SC)N=C2Cl)Cl" | 21 | "C7C39F2BA1295965" |
"846718F9F1CE4FD5_BBFD74CB0103E1C9_6031_UN" | "O(C(=O)CC1CNCCC1)CCOCC2=CC=C(N)C=C2" | 21 | "C7C39F2BA1295965" |
"461C9EE4DD8A9FB6_04F809900A3517A9_6031_UN" | "O(C(=O)CC1CNCCC1)CC3=CC2=C(C=CC(=C2)F)[NH]3" | 21 | "C7C39F2BA1295965" |
"33DAE8517790C5EC_A8E964BD5845671A_6031_UN" | "O(C(=O)CC1CNCCC1)CCNC2=CC(=C(C=C2)F)F" | 21 | "C7C39F2BA1295965" |
"052A2488FBF14BEE_2B6EDC53326EB322_6031_UN" | "O(C(=O)CC1CNCCC1)C[C@]2(C)C[C@H]2C3=CC=CC=C3" | 21 | "C7C39F2BA1295965" |
"5C69BCDDBBCBE017_A3118D94DDBB198F_6031_UN" | "O(C(=O)CC1CNCCC1)CCC2=NOC3=C2C=CC=C3" | 21 | "C7C39F2BA1295965" |
"EC62AC81FE4B49C9_F951043ED817B248_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=C(C=C(OCC)C=C2)C" | 21 | "C7C39F2BA1295965" |
"AD853E2FF619DB66_98E09B1A02722123_6031_DP" | "O(C(=O)CC1CNCCC1)CC2=CC=CC3=C2CNCC3" | 21 | "C7C39F2BA1295965" |
"FB870652DD89934A_745CFCFF588E2087_6031_UN" | "O(C(=O)CC1CNCCC1)CC(=CC2CCC(C)CC2)C" | 21 | "C7C39F2BA1295965" |
"BEF8E607E58260E8_AA351B144E6236D8_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=C(OCC)C=CC(=N2)C" | 21 | "C7C39F2BA1295965" |
"251C88A193CFAD91_E2582D4B7A799E5D_6031_UN" | "O(C(=O)CC1CNCCC1)C[C@@H]2CCCN[C@@H]2C(F)(F)F" | 21 | "C7C39F2BA1295965" |
"927C9620F656EC27_D8773F17D8EB1500_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=C(C)C(=N[NH]2)C(F)(F)F" | 21 | "C7C39F2BA1295965" |
"FD20FD0A114A648A_70939D8CEE75BF8C_6031_UN" | "O(C(=O)CC1CNCCC1)CCC(N)C2=C(C=CC=C2)F" | 21 | "C7C39F2BA1295965" |
"48810B071F9E64B9_5FC493EBAE566F89_6031_UN" | "O(C(=O)CC1CNCCC1)CCOCC2=CC(=CC=C2)F" | 21 | "C7C39F2BA1295965" |
"AF0D43C7E5C57A66_963A923B8DB09DF0_6031_UN" | "O(C(=O)CC1CNCCC1)CCC2=NSC3=C2C=CC=C3" | 21 | "C7C39F2BA1295965" |
"4AC5976EAE7DDD0D_D438F34E6D92DEEC_6031_UN" | "O(C(=O)CC1CNCCC1)CCCC2=C(C=CC=C2F)F" | 21 | "C7C39F2BA1295965" |
"C9D5F6F49011C3F4_1EE72B6FB13EAD4E_6031_UN" | "O(C(=O)CC1CNCCC1)CC2CN(C(C)(C)C)C(C2)=O" | 21 | "C7C39F2BA1295965" |
"50200A4109E31498_61B9B0F1129C7885_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=C(C3=C(O2)C=CC=C3)Br" | 21 | "C7C39F2BA1295965" |
"BC462EB7774FE28C_E85344D3A3360747_6031_UN" | "O(C(=O)CC1CNCCC1)CC(C2CC(OC)CCC2)N" | 21 | "C7C39F2BA1295965" |
"29A0EDE8DC4D5EDF_5A28DE9F8DBABA40_6031_UN" | "O(C(=O)CC1CNCCC1)CC(F)(F)CN2CCNCC2" | 21 | "C7C39F2BA1295965" |
"1F4DAADF23402A6A_57C393B831C14218_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=CC(=CC=C2)C(F)(F)F" | 21 | "C7C39F2BA1295965" |
"7CAECABAEB20C282_C5062F57A609016A_6031_UN" | "O(C(=O)CC1CNCCC1)CC(C2=CSC(=N2)C(C)C)N" | 21 | "C7C39F2BA1295965" |
"0CAEF51BB484B72F_C83E324F33EAFB43_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=C(C)OC(=C2)C(OC)=O" | 21 | "C7C39F2BA1295965" |
"958B65A10AAA3D34_3CD8EC9A11C95624_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=CN=C(N=C2)C(F)(F)F" | 21 | "C7C39F2BA1295965" |
"1170E4227D1062FE_59BA67918B7EDAE5_6031_UN" | "O(C(=O)CC1CNCCC1)CCCC2(C)C(=NNC2=O)N" | 21 | "C7C39F2BA1295965" |
"0D069799CD2A6A32_A60314AAC6A33453_6031_UN" | "O(C(=O)CC1CNCCC1)CC3CCC2(CCCC2)CN3" | 21 | "C7C39F2BA1295965" |
"CDC3EF0EF13B4509_D683F579711AC10B_6031_UN" | "O(C(=O)CC1CNCCC1)CC(C2=CC=CC(=C2)OC)N" | 21 | "C7C39F2BA1295965" |
"0EB0BE17BDF7C772_2585823E15C89665_6031_UN" | "O(C(=O)CC1CNCCC1)CC2CCCC(C2)C(F)(F)F" | 21 | "C7C39F2BA1295965" |
"70AAA4165E3EB23B_D1D46D978EA1B944_6031_UN" | "O(C(=O)CC1CNCCC1)CCC2=N[N](C(C)(C)C)N=N2" | 21 | "C7C39F2BA1295965" |
"E804D5694C3941E1_A1704158837BE346_6031_UN" | "O(C(=O)CC1CNCCC1)C[C@@H](C2=CC=CC(=C2)OC)N" | 21 | "C7C39F2BA1295965" |
"5F1F80D2E9E74F9A_6F0B9DB4519B5304_6031_UN" | "O(C(=O)CC1CNCCC1)CC3CCC2=NN=N[N]2CC3" | 21 | "C7C39F2BA1295965" |
"14F966ECE178A825_F05C8B20AE0E09A4_6031_UN" | "O(C(=O)CC1CNCCC1)CC(C[S](C)(=O)=O)(CN)CCl" | 21 | "C7C39F2BA1295965" |
"D29C29D5A6652415_39CA155239E77FD5_6031_UN" | "O(C(=O)CC1CNCCC1)C[C@@H]2C[C@H]2C3=CC=C(C=C3)F" | 21 | "C7C39F2BA1295965" |
"1E9EB924F504E044_0BFDD5B42AFED53E_6031_UN" | "O(C(=O)CC1CNCCC1)CCCOCCOCCOC" | 21 | "C7C39F2BA1295965" |
"ED2CCA2B3B1FEA2F_ACEF414B28D221CB_6031_UN" | "O(C(=O)CC1CNCCC1)CC(N)C2=C(C=C(C=C2)F)F" | 21 | "C7C39F2BA1295965" |
"42BDF3EBBCB31323_8F4ABF2C3A9ACC40_6031_UN" | "O(C(=O)CC1CNCCC1)CCC2CCC3=C2C=CC=C3" | 21 | "C7C39F2BA1295965" |
"8A29E14F52AED6B5_2CD5B04A7E82011B_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=CC3=C(C=C2)OC(C)C3" | 21 | "C7C39F2BA1295965" |
"CE954397A3D1F4FD_BCD4B30D88B5ACE8_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=CN=C(C(C)(C)C)N=C2" | 21 | "C7C39F2BA1295965" |
"8B2EF08C5AF42D16_C4CC86934B290A3E_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=CN=C(C(OC)=O)C=N2" | 21 | "C7C39F2BA1295965" |
"1C298F458FE4B906_F4767790079E5900_6031_UN" | "O(C(=O)CC1CNCCC1)CCC2=CC3=C(C=C2)OCC3" | 21 | "C7C39F2BA1295965" |
"AC3C881FC5502234_C381DA948D39F980_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=NN=C3CCOCC[N]23" | 21 | "C7C39F2BA1295965" |
"D67F8EE8A2257293_CB9A63C31C1CB0B8_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=C(C=C(SCC)C=C2)Br" | 21 | "C7C39F2BA1295965" |
"2B556D75CC042CF9_66BB230E802F097E_6031_UN" | "O(C(=O)CC1CNCCC1)CC#CC2=C(C(=CC=C2)F)F" | 21 | "C7C39F2BA1295965" |
"8F03A0BA18117E13_1B7DC630BF2533B2_6031_UN" | "O(C(=O)CC1CNCCC1)CCCCC2=CC(=CC=C2)Cl" | 21 | "C7C39F2BA1295965" |
"75B556940E4DE1B0_75125E259D9C5B81_6031_UN" | "O(C(=O)CC1CNCCC1)C[C@@H]3CC2=C(C=CC=C2)CO3" | 21 | "C7C39F2BA1295965" |
"5103AF2097C51DC1_FD6379A5E8E82D25_6031_UN" | "O(C(=O)CC1CNCCC1)CC3CCC2(CCOCC2)O3" | 21 | "C7C39F2BA1295965" |
"03C434FBF861F604_00486371B7E60A32_6031_UN" | "O(C(=O)CC1CNCCC1)CC(OC)C2=CC=C(C=C2)F" | 21 | "C7C39F2BA1295965" |
"8A7B8B3DAAAD8A23_2978CF5BEE4123CD_6031_UN" | "O(C(=O)CC1CNCCC1)CC2CCN2C3CCCCC3" | 21 | "C7C39F2BA1295965" |
"5B992A060217FAAB_939B1CFA11369728_6031_UN" | "O(C(=O)CC1CNCCC1)CC(N)C2=C(C(=CC=C2)Cl)Cl" | 21 | "C7C39F2BA1295965" |
"B3D606A24D1ED0D6_3CA95DDBF9760F26_6031_UN" | "O(C(=O)CC1CNCCC1)CC3=N[N]2C=C(C=NC2=N3)Br" | 21 | "C7C39F2BA1295965" |
"B1C034980E7D00D6_891B00102B30E878_6031_UN" | "O(C(=O)CC1CNCCC1)CCC2=CC3=C(C=C2)CCC3" | 21 | "C7C39F2BA1295965" |
"4CFE2612A2DED211_F108B7AA00A0141B_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=CN=C3C=CC(=C[N]23)F" | 21 | "C7C39F2BA1295965" |
"D12D297818C852E9_DD742ED1BF2C2806_6031_UN" | "O(C(=O)CC1CNCCC1)CCC2=CC(=CC(=C2)OC)Cl" | 21 | "C7C39F2BA1295965" |
"145EEB523B177184_E209DD67AD80E5A1_6031_UN" | "O(C(=O)CC1CNCCC1)CC3CCC2(CCCCC2)O3" | 21 | "C7C39F2BA1295965" |
"4BCA59088769BD82_D82AB07944B64F0C_6031_UN" | "O(C(=O)CC1CNCCC1)CCOC2=C(C=C(C=C2)Br)Cl" | 21 | "C7C39F2BA1295965" |
"C3D78F27CE1C16CA_658364F7500F7420_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=CC(=NO2)C(OCC)=O" | 21 | "C7C39F2BA1295965" |
"E2C9C3A8EEAF1695_7875589BAE715E88_6031_DP" | "O(C(=O)CC1CNCCC1)CC3=C[N](C2CCNC2)N=N3" | 21 | "C7C39F2BA1295965" |
"840DC0E5FFC87F67_699BC749C9A83CD8_6031_DP" | "O(C(=O)CC1CNCCC1)CC(N)(C)CC2=CC=CC=C2" | 21 | "C7C39F2BA1295965" |
"7746D3E7F985F613_D9E2A0FD2344CABA_6031_UN" | "O(C(=O)CC1CNCCC1)CC2OCCC3=C2C=CC=C3" | 21 | "C7C39F2BA1295965" |
"54367393C28D2F86_346328C9455B743C_6031_UN" | "O(C(=O)CC1CNCCC1)CC2CC3(CO2)CCNCC3" | 21 | "C7C39F2BA1295965" |
"DE64C854B18A8C48_28B66B66F9BEBE35_6031_UN" | "O(C(=O)CC1CNCCC1)CC2CC3(CO2)CCOCC3" | 21 | "C7C39F2BA1295965" |
"5270E084BBB3EAD3_EEF2BCB5A1EF67C8_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=CSC(=N2)C3CCCO3" | 21 | "C7C39F2BA1295965" |
"E811A3D683A3FABB_77A2FD357750A045_6031_UN" | "O(C(=O)CC1CNCCC1)CCCCCN2CCNCC2" | 21 | "C7C39F2BA1295965" |
"FE6207C66D7E4DFC_2FCAEF6882131831_6031_UN" | "O(C(=O)CC1CNCCC1)CC3=C2N=CC=CC2=CC=C3" | 21 | "C7C39F2BA1295965" |
"AD73E36352BDBE84_50E90BB16614DA5B_6031_UN" | "O(C(=O)CC1CNCCC1)CCC2=CSC(=C2)C(OC)=O" | 21 | "C7C39F2BA1295965" |
"BE58BDE5C2B4CB24_2E86C7FCC908BE6E_6031_UN" | "O(C(=O)CC1CNCCC1)CCC3=CC2=C(C=CC=C2)[NH]3" | 21 | "C7C39F2BA1295965" |
"CACE9EB406EDA1FB_C87A93C917EEB4E9_6031_UN" | "O(C(=O)CC1CNCCC1)CC(C)(N)C2=CC(=CC=C2)N" | 21 | "C7C39F2BA1295965" |
"6588AF0C0C606A3C_9B4DFEA752DE0A54_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=CC(=C(OC)C(=C2)Br)Br" | 21 | "C7C39F2BA1295965" |
"8DC680550DC7AD3C_E30C0D133495722A_6031_UN" | "O(C(=O)CC1CNCCC1)CC3(CC2CO2)CCOCC3" | 21 | "C7C39F2BA1295965" |
"5170895FDE0A37B6_892E01DA9EF33BD3_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=CC3=C(C=C2)C=NC=C3" | 21 | "C7C39F2BA1295965" |
"A04EDD9AFFD2A9C5_EE305DD45CE54B2A_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=CC(=C(SC)C(=C2)F)F" | 21 | "C7C39F2BA1295965" |
"D08D74F66D3E8BFC_B89D972CE32F9742_6031_UN" | "O(C(=O)CC1CNCCC1)CC(NC)C2=C(C=CC=C2)C" | 21 | "C7C39F2BA1295965" |
"3406D6C642B94AB2_725A3286F3B1ADFF_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=NC(=CS2)C3OCCO3" | 21 | "C7C39F2BA1295965" |
"E476B3094EDF1608_790BF0FE43189514_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=C(N=CC(=C2)[N](=O)=O)Br" | 21 | "C7C39F2BA1295965" |
"85F170BA07958F6F_19E3745585963581_6031_DP" | "O(C(=O)CC1CNCCC1)C[C@@H]2CNC[C@H]2C3=CSC=C3" | 21 | "C7C39F2BA1295965" |
"24D6C971DF595A22_68A38AB253631174_6031_DP" | "O(C(=O)CC1CNCCC1)CC2(CN)COCC(C)(C)N2" | 21 | "C7C39F2BA1295965" |
"8872722FA9435D86_B9D58FBC629442E1_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=NOC3=C2C=CC(=C3)Cl" | 21 | "C7C39F2BA1295965" |
"656796158707E96D_A8E3F75A71BDA5C1_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=CC(=C([NH]2)C)C(OC)=O" | 21 | "C7C39F2BA1295965" |
"F8511F692550C0E2_79F4E3976687FBE0_6031_UN" | "O(C(=O)CC1CNCCC1)CC2(CN(C)C)COCCN2" | 21 | "C7C39F2BA1295965" |
"11BDDD404040BC7F_AB63873D61663E3B_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=NC(=C(N(C)C)O2)C#N" | 21 | "C7C39F2BA1295965" |
"B8A790121D95BB7B_AE8856C34B7ADFA8_6031_UN" | "O(C(=O)CC1CNCCC1)C[C@@H]2C3=C([C@H](N)C2)C=CC=C3" | 21 | "C7C39F2BA1295965" |
"1651CAF4BF704B6B_34015AA1621D8B96_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=NN=C([N]2C)C(F)(F)F" | 21 | "C7C39F2BA1295965" |
"B9FE5D1ECC00B949_B72E3F9155B7DF6F_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=CC=CC(=C2OC)OC" | 21 | "C7C39F2BA1295965" |
"5C83EBC9D568A1D5_A9AB7654856BCDDA_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=CC(=C(C(=C2)C)CN)C" | 21 | "C7C39F2BA1295965" |
"DD2A6B8ADE1D8314_3D868870A0C4ABB4_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=C(C=CC(=C2)OC)OC" | 21 | "C7C39F2BA1295965" |
"89AAA953DE22A0D9_15D4AB070283091F_6031_UN" | "O(C(=O)CC1CNCCC1)C[C@H](N)CCC2=CC=CC=C2" | 21 | "C7C39F2BA1295965" |
"D2806A86A1F3C32A_B149648FBCEEB80E_6031_UN" | "O(C(=O)CC1CNCCC1)C[C@@H](N)CCC2=CC=CC=C2" | 21 | "C7C39F2BA1295965" |
"0E3F472BD18C29ED_A4BF9D9F6FD51534_6031_UN" | "O(C(=O)CC1CNCCC1)CC23CCCC2(OC)OCC3" | 21 | "C7C39F2BA1295965" |
"6380AAF11B95F91C_9F4173762CC14758_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=CC3=C(C=C2)C=CC=N3" | 21 | "C7C39F2BA1295965" |
"231122ADEDCE5377_5EFC64A22DD34E45_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=C(C)OC(=C2)C(C)(C)C" | 21 | "C7C39F2BA1295965" |
"D2E1908987065B49_07132CC82329F235_6031_UN" | "O(C(=O)CC1CNCCC1)CCN2CCCC3NCCC23" | 21 | "C7C39F2BA1295965" |
"79F9AC8E7A36AE07_E5FD1A1100B2512C_6031_UN" | "O(C(=O)CC1CNCCC1)CC2(CCNCC2)C(F)(F)F" | 21 | "C7C39F2BA1295965" |
"7FA4685631E6341D_C8D1347616313859_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=CSC(=N2)C3OCCO3" | 21 | "C7C39F2BA1295965" |
"CB7E7CC7726B3C80_B78F077463E2FC58_6031_UN" | "O(C(=O)CC1CNCCC1)CC(CCCCCCCC)N" | 21 | "C7C39F2BA1295965" |
"DCB0097B76787FFE_04040E2DB1D966B3_6031_UN" | "O(C(=O)CC1CNCCC1)CC23N(CCNC2)CCOC3" | 21 | "C7C39F2BA1295965" |
"9FF2D6784B6B8A95_47B0F209E96F4094_6031_UN" | "O(C(=O)CC1CNCCC1)CC2CCN2C3CCOCC3" | 21 | "C7C39F2BA1295965" |
"82C5BEECF9425A2D_A875A456B48C4C92_6031_UN" | "O(C(=O)CC1CNCCC1)CC(F)(F)C2=CC=C(C=C2)F" | 21 | "C7C39F2BA1295965" |
"7220EFFCC62895D5_ABFDD9DB3B6D53B0_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=CN=CC(=C2)C(OC)=O" | 21 | "C7C39F2BA1295965" |
"1F9AF07665311FD9_74963DDB6B42A7B2_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=C(C=C(OC)C=C2)OC" | 21 | "C7C39F2BA1295965" |
"CFBBD34241D37D31_F2F9DF79ED13584F_6031_UN" | "O(C(=O)CC1CNCCC1)CC2(CCC2)C3CCCCO3" | 21 | "C7C39F2BA1295965" |
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