product_name stringlengths 43 43 | product_smiles stringlengths 23 83 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
"A9EB8ABABF201580_0BAD375FE645DEC4_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCCC(F)(F)C(F)(F)F" | 21 | "8F3229890AEE7886" |
"642B298024012034_28D741AE57AF0669_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3=NN=C(S3)C4CC4" | 21 | "8F3229890AEE7886" |
"BFE803E56953A78D_74B032DB98B146B1_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3=C(C)C(=CC=C3)Cl" | 21 | "8F3229890AEE7886" |
"792F0EE5D67CB498_7EA8EF0B0991231D_6031_DP" | "NC1(C2CCC(C1)CC2)C(=O)OCC3(OC)CCNCC3" | 21 | "8F3229890AEE7886" |
"08132D24A4AEFAE3_2ED857F9B4DBEF17_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3=NC(=CC(=C3)Cl)Cl" | 21 | "8F3229890AEE7886" |
"60EE8871BFD399CF_DFF4B04C2F2DC963_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3=CSC(=N3)COC" | 21 | "8F3229890AEE7886" |
"C0DF05303B58D5F3_8BABB5737CC52CF3_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC(CCCC)CC#C" | 21 | "8F3229890AEE7886" |
"5024085DDB15B516_E25F1514B34F9012_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC(C(N)C3CC3)(F)F" | 21 | "8F3229890AEE7886" |
"654EEEB60F38AF86_F457EF17002A08E6_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3CCC(CI)OC3" | 21 | "8F3229890AEE7886" |
"EED3D42991313ABE_D0C09FE8A167767E_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3(N)C[S](CC3)(=O)=O" | 21 | "8F3229890AEE7886" |
"E4E5486EE212F2BC_4190DACB360068E8_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3=C(OC=N3)C(F)F" | 21 | "8F3229890AEE7886" |
"568DBAADE8C64CBB_8CC06BE883F910CE_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3C4CNC3CCC4" | 21 | "8F3229890AEE7886" |
"C1F34843EEBAF7E5_F84739EEFA0CFBDD_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3CCN(CCN)C3" | 21 | "8F3229890AEE7886" |
"B8CDA71C983EBD93_C9547F73B3BE93CC_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC(=C3CNCCC3)F" | 21 | "8F3229890AEE7886" |
"57FC928BC820C4D9_DF139F6002BB4E4E_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC3=C(N=CC(=C3)Cl)Cl" | 21 | "8F3229890AEE7886" |
"1ED557EED52176F7_6365F280444A94F8_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OCC(C)(C)CNC3CC3" | 21 | "8F3229890AEE7886" |
"A91C7D5C22F60C3C_6B791A7C483DBEAA_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OC[C@H]3O[C@H](OC)CNC3" | 21 | "8F3229890AEE7886" |
"703E1990FEA6084C_E02EE6446C211909_6031_UN" | "NC1(C2CCC(C1)CC2)C(=O)OC[C@H]3CC[C@@H](N(C)C)C3" | 21 | "8F3229890AEE7886" |
"EB4F8BE3145A3E6A_F689ED14D18A391D_6031_UN" | "CC(C#N)C(=O)OCCCC1=N[N]2C(=N1)N=C(C)C=C2C" | 21 | "1002475BC0CD2728" |
"46F23373E5834622_73C4AE10DFDEE8A6_6031_UN" | "CC(C#N)C(=O)OCC1=C(Cl)N=C(Cl)[N]1C2=CC=CC=C2" | 21 | "1002475BC0CD2728" |
"715E43BF6D85F185_80D93EE7C3C02AB1_6031_UN" | "CC(C#N)C(=O)OCC[N]1N=C(C=C1N)C2=CC=CC=C2" | 21 | "1002475BC0CD2728" |
"A6D290FC5682EA07_F2DAD2386ADD0626_6031_UN" | "CC(C#N)C(=O)OCC1=CC(=C(C(=C1)Cl)OC(F)F)OC" | 21 | "1002475BC0CD2728" |
"6A23CA6119654118_9A8677E11AF022C9_6031_UN" | "CC(C#N)C(=O)OCC1=CC=CC(=C1OC(F)F)OCC" | 21 | "1002475BC0CD2728" |
"EB9B4D3D47B197DB_8364E175E83F27ED_6031_UN" | "CC(C#N)C(=O)OCC2=CC=C([N]1N=C(C)C=C1C)C=C2" | 21 | "1002475BC0CD2728" |
"27644EB94C208643_78A632D4CA8D9602_6031_UN" | "CC(C#N)C(=O)OCC1=C([N](N=C1C)C2=CC=CC=C2)C" | 21 | "1002475BC0CD2728" |
"9C8A3A9B61B13475_7F3E45A0671EA414_6031_UN" | "CC(C#N)C(=O)OCC2CN(CC1=CC=CC=C1)CCO2" | 21 | "1002475BC0CD2728" |
"D8BB28692206BA22_54D7AB4382C42CC7_6031_UN" | "CC(C#N)C(=O)OCC1=C(OCC)C=CC2=C1C=CC=C2" | 21 | "1002475BC0CD2728" |
"CDE81A3107E3B5A7_93D01029AA3F8CC4_6031_UN" | "CC(C#N)C(=O)OCC2CCN(CC1=CC=CC=C1)CC2" | 21 | "1002475BC0CD2728" |
"AFA76348BB496EDF_4472064B50906DB1_6031_UN" | "CC(C#N)C(=O)OCCN2C(=O)NC1=C(C=CC=C1)C2=O" | 21 | "1002475BC0CD2728" |
"08F361BA8B885C91_410BE4B84435B060_6031_UN" | "CC(C#N)C(=O)OCC2CCCN(CC1=CC=CC=C1)C2" | 21 | "1002475BC0CD2728" |
"8E0F9BDD4D0B41DA_E338A9DCAA5FF187_6031_UN" | "CC(C#N)C(=O)OCC1CCN(C(OCC(C)C)=O)CC1" | 21 | "1002475BC0CD2728" |
"448302A43D45B290_C8F853E95B1A1A0B_6031_UN" | "CC(C#N)C(=O)OCCCOC2=C1C=CC=CC1=CC=C2" | 21 | "1002475BC0CD2728" |
"6292E01F6A860AA3_E97842348A69C810_6031_UN" | "CC(C#N)C(=O)OCC1(CCNCC1)NC2=CC=CC=C2" | 21 | "1002475BC0CD2728" |
"52B282BEE4EA974E_87B3455ECA832899_6031_UN" | "CC(C#N)C(=O)OCC1=NOC(=N1)C2=CC=C(OC)C=C2" | 21 | "1002475BC0CD2728" |
"07B81695B9A22D85_8F0962C70D6306C6_6031_UN" | "CC(C#N)C(=O)OCC1=C[N](N=C1)CC2=CC=C(C=C2)Br" | 21 | "1002475BC0CD2728" |
"3CB471EA072361E0_2FC4A5E753CF1D08_6031_UN" | "CC(C#N)C(=O)OCCC[N]1N=NC(=N1)C2=CC=CC=C2" | 21 | "1002475BC0CD2728" |
"9D59075360AA3AD0_02CF94AFD5DB608C_6031_UN" | "CC(C#N)C(=O)OCC[N]2C=C(CN1CCNCC1)C=N2" | 21 | "1002475BC0CD2728" |
"14DD516E6D8AA352_F427A457B2C36DC1_6031_UN" | "CC(C#N)C(=O)OCCN2C(=O)NC1(CCCCC1)C2=O" | 21 | "1002475BC0CD2728" |
"2371F79219BAAC9D_EC4F88CA7F53C1C1_6031_UN" | "CC(C#N)C(=O)OCC1=C[N](CC(OCC)OCC)N=N1" | 21 | "1002475BC0CD2728" |
"09FD2F069B5C4711_012C02B53253334B_6031_UN" | "CC(C#N)C(=O)OCCNCC1=C(C=CC(=C1)OC)OC" | 21 | "1002475BC0CD2728" |
"53744C43ABCD1F23_3C16D9F82B63C0AA_6031_UN" | "CC(C#N)C(=O)OCC1=CC(=C(OC)C=C1)SC(F)(F)F" | 21 | "1002475BC0CD2728" |
"A586DF4918D9EEC4_E397C803988B38A4_6031_UN" | "CC(C#N)C(=O)OCC1CCCN1CC2=C(C=CC=C2)Cl" | 21 | "1002475BC0CD2728" |
"87AAED9FA22F779A_67CFEE130E89661A_6031_UN" | "CC(C#N)C(=O)OCC2CN(CC1=CC=CC=C1)C(=O)C2" | 21 | "1002475BC0CD2728" |
"DE1A81CC3E90E2F2_F7F2F7C8B60A3F2F_6031_UN" | "CC(C#N)C(=O)OCC1=NC(=NO1)CC2=CC=C(C=C2)F" | 21 | "1002475BC0CD2728" |
"3E80175180994ADE_1E5B55035AFC850D_6031_UN" | "CC(C#N)C(=O)OCCCNC2=C1C=CC=CC1=NC=N2" | 21 | "1002475BC0CD2728" |
"D6A533C82CE18CF2_C9BF056E591F59B5_6031_UN" | "CC(C#N)C(=O)OCC1(C)CCCN1CC2=CC=CC=C2" | 21 | "1002475BC0CD2728" |
"6E2313A9D24E24EA_AF4DA50DB9B78792_6031_UN" | "CC(C#N)C(=O)OCC1=C(C=CC(=C1)Cl)OC2CCCC2" | 21 | "1002475BC0CD2728" |
"3FAFA268CD235C38_FB2AE4F39E674EC7_6031_UN" | "CC(C#N)C(=O)OCCN2CCN(CC1=CSC=C1)CC2" | 21 | "1002475BC0CD2728" |
"5DA683FBE1B9755E_57632973996806E3_6031_UN" | "CC(C#N)C(=O)OCC2CCN(CCC1=CC=CC=C1)C2" | 21 | "1002475BC0CD2728" |
"03A1618B3647816B_8940725574C4824E_6031_UN" | "CC(C#N)C(=O)OCCSC2=C1C=CC(=CC1=NC=C2)Cl" | 21 | "1002475BC0CD2728" |
"A6E5E4DB0F279F82_CB8480D2DADE91F4_6031_UN" | "CC(C#N)C(=O)OCC(NCC1=CC=CC=C1)C(F)(F)F" | 21 | "1002475BC0CD2728" |
"19A53FE491EFB7F2_ABBA56CE62CF78F9_6031_UN" | "CC(C#N)C(=O)OCC1=CC=C(C=C1)OC2=CN=CC=C2" | 21 | "1002475BC0CD2728" |
"CF9ED3F34CAB42BC_A23539E30FA6A70D_6031_UN" | "CC(C#N)C(=O)OCCNCC1=C(C=C(OC)C=C1)OC" | 21 | "1002475BC0CD2728" |
"5EF6816F59F00756_05E6D085884134C9_6031_UN" | "CC(C#N)C(=O)OCC1=CC(=O)OC2=C1C=CC(=C2)OC" | 21 | "1002475BC0CD2728" |
"94AF91D414A1B5A7_E4F92C5B32A5D310_6031_UN" | "CC(C#N)C(=O)OCC2CCN(C1=C(N)C=CC=C1)CC2" | 21 | "1002475BC0CD2728" |
"D8C1EFF59D4BC662_57863EF50F67475C_6031_UN" | "CC(C#N)C(=O)OCC2CCN(C1=CN=C(N)C=C1)CC2" | 21 | "1002475BC0CD2728" |
"A698772B56DBBBBB_55180B54D1002732_6031_UN" | "CC(C#N)C(=O)OCC1CCCN(C1)C2=NC=NC(=C2)Cl" | 21 | "1002475BC0CD2728" |
"DD10C0AD85112472_DC05CDA41873774D_6031_UN" | "CC(C#N)C(=O)OCC1=CN=C(C=C1)OC2CCOCC2" | 21 | "1002475BC0CD2728" |
"FD17E56F8A397432_39BC708F44D02831_6031_UN" | "CC(C#N)C(=O)OCC1=CSC(=N1)NC2=C(C)C=CC=C2" | 21 | "1002475BC0CD2728" |
"F81E563BF9017495_CFBA530FBB985872_6031_UN" | "CC(C#N)C(=O)OCC1=C([N](N=C1C)C2=CC=CC=C2)Cl" | 21 | "1002475BC0CD2728" |
"6C49F6BA1C94AFEA_F11257DCE2B76244_6031_UN" | "CC(C#N)C(=O)OCC1=C(CCCC)OC2=C1C=CC=C2" | 21 | "1002475BC0CD2728" |
"C47FE18992EAA350_8EFEA7E8FCE89676_6031_UN" | "CC(C#N)C(=O)OCC[N]1C2=C(N=C1CNC)C=CC=C2" | 21 | "1002475BC0CD2728" |
"2EBD49C188839D8D_378CA7699AF02296_6031_UN" | "CC(C#N)C(=O)OCCCNC1CCCC2=C1C=CC=C2" | 21 | "1002475BC0CD2728" |
"E0F4002EDCA79196_6B0B762E024AC4A4_6031_UN" | "CC(C#N)C(=O)OCCNC1=NC2=C([N]1CC)C=CC=C2" | 21 | "1002475BC0CD2728" |
"FAFEECD1B8C1EA01_B997056CE65CC133_6031_UN" | "CC(C#N)C(=O)OCCNC1=C(C=C(C=N1)C(F)(F)F)Cl" | 21 | "1002475BC0CD2728" |
"27CDA6BACA801A11_69AE014057979D55_6031_UN" | "CC(C#N)C(=O)OCC1=CC(=NC(=N1)N2CCCCC2)C" | 21 | "1002475BC0CD2728" |
"AF5D77896BC3765D_C0BEA1C4371ED402_6031_UN" | "CC(C#N)C(=O)OCC1=CC(=C(C=C1)N2CCOCC2)C" | 21 | "1002475BC0CD2728" |
"1B0E4040B2C7C50E_7DCF203787EE3C6E_6031_UN" | "CC(C#N)C(=O)OCC1=C[N](N=N1)C2=C(C(=CC=C2)Cl)Cl" | 21 | "1002475BC0CD2728" |
"AD782EBD5D49A3B2_E81F316ADCAE5540_6031_UN" | "CC(C#N)C(=O)OCC1=C[N](N=N1)C2=C(C=C(C=C2)Cl)Cl" | 21 | "1002475BC0CD2728" |
"F97C72C1F07AC4FF_BD9E1091169691C0_6031_UN" | "CC(C#N)C(=O)OCC1=C[N](N=N1)C2=C(C=C(C=C2)F)Cl" | 21 | "1002475BC0CD2728" |
"AF756985FE2F0C07_E74F9B345DBB9EA2_6031_UN" | "CC(C#N)C(=O)OCC[S](=O)(=O)C1=CC=C(C=C1)[N](=O)=O" | 21 | "1002475BC0CD2728" |
"5CE370F3BFA53CF0_333050CA5ABF356F_6031_UN" | "CC(C#N)C(=O)OCC2=NN=C(CC1=C(C=CC=C1)Br)[NH]2" | 21 | "1002475BC0CD2728" |
"B22D14DD8AF40784_79B0BBB431CF4A0B_6031_UN" | "CC(C#N)C(=O)OCCC2CCN(CC1=CC=CC=C1)C2" | 21 | "1002475BC0CD2728" |
"D8316F9536BE4A7E_31CE051F1AE92347_6031_UN" | "CC(C#N)C(=O)OCC1CCCCN1C2=NC=NC(=C2)Cl" | 21 | "1002475BC0CD2728" |
"E197316A9335F501_12B622B0BC9A7131_6031_UN" | "CC(C#N)C(=O)OCCCC1CCN(C(OCC)=O)CC1" | 21 | "1002475BC0CD2728" |
"988C4928159E548B_7E0A4208291B0A64_6031_UN" | "CC(C#N)C(=O)OCCCOC1=C(OC)C=C(C=C1)C#N" | 21 | "1002475BC0CD2728" |
"006EA6253EB950B5_E8093A2686BD2D39_6031_UN" | "CC(C#N)C(=O)OCC1=NC(=CS1)C2=C(C=CC=C2F)F" | 21 | "1002475BC0CD2728" |
"DD9440A336286BFD_254409FC64A1FD61_6031_UN" | "CC(C#N)C(=O)OCC1=C[N](N=N1)C2=CC(=C(C=C2)Cl)Cl" | 21 | "1002475BC0CD2728" |
"4E15A07B8AA78E95_1020BC8DC145FB59_6031_UN" | "CC(C#N)C(=O)OCC1=CC=C(C=C1)C(F)(F)C(F)(F)F" | 21 | "1002475BC0CD2728" |
"EFABCFEAA42EF5E3_C13D1CFAB3FFBEDD_6031_UN" | "CC(C#N)C(=O)OCCCCC1=CC(=CC=C1)C(F)(F)F" | 21 | "1002475BC0CD2728" |
"1D0526A33DA1E72E_A45615D8979D693B_6031_UN" | "CC(C#N)C(=O)OCC(CC)NC(C)C1=C(C=CC=C1)Br" | 21 | "1002475BC0CD2728" |
"68F7472293574AD8_36F4E0F99794BC17_6031_UN" | "CC(C#N)C(=O)OCCCC(C)NCC1=C(C=CC=C1)F" | 21 | "1002475BC0CD2728" |
"0C6F4DF6BFC23FDF_5CE6A5A9EBC17425_6031_UN" | "CC(C#N)C(=O)OC[C@@H](C)N2C(=O)C1=C(C=CC=C1)C2=O" | 21 | "1002475BC0CD2728" |
"AFBA92CA0F909110_6BD07A52BD30AC40_6031_UN" | "CC(C#N)C(=O)OCCNC1CCN(C(OCC)=O)CC1" | 21 | "1002475BC0CD2728" |
"9E06A4F709745DF0_92B422C764F10820_6031_UN" | "CC(C#N)C(=O)OCCOCCNCCC1=CC=CC=C1" | 21 | "1002475BC0CD2728" |
"F123CCA4FF9973EE_95B5C28DF3EE32D4_6031_UN" | "CC(C#N)C(=O)OCC1=C(C=C(C=C1)Br)N2CCOCC2" | 21 | "1002475BC0CD2728" |
"9EE5ED1C25B5AD00_A38C3021E6CE2EDC_6031_UN" | "CC(C#N)C(=O)OCCNCC1=CC(=C(OC)C=C1)OC" | 21 | "1002475BC0CD2728" |
"A7CBF188EFBFDE18_CA5BC151C192EF4D_6031_UN" | "CC(C#N)C(=O)OCC(=O)NNC(=S)NC1=CC=CC=C1" | 21 | "1002475BC0CD2728" |
"B747157C973F81E4_18ACD699203A58B0_6031_UN" | "CC(C#N)C(=O)OCC(CN)CC1=CC(=C(C(=C1)F)F)F" | 21 | "1002475BC0CD2728" |
"9F1904DAA3640DE7_C1701857E07C4479_6031_UN" | "CC(C#N)C(=O)OCC1=N[N](C=C1)C2=C(C=C(C=C2)F)F" | 21 | "1002475BC0CD2728" |
"659A9372C83F5C8F_5CD8191D2C53EA7E_6031_UN" | "CC(C#N)C(=O)OCC1=CC(=C(C=C1)N2CCCCC2)F" | 21 | "1002475BC0CD2728" |
"295F9943EB845EC8_03988F1A031F837E_6031_UN" | "CC(C#N)C(=O)OCC2=C[N](C1=CC(=C(C=C1)F)C)N=N2" | 21 | "1002475BC0CD2728" |
"17875823C57A3EC3_B87DBF58728BB186_6031_UN" | "CC(C#N)C(=O)OCC2OCCN(C1=CC=CC(=C1)N)C2" | 21 | "1002475BC0CD2728" |
"B90595D86746F36B_6F0A4355048BBC6D_6031_UN" | "CC(C#N)C(=O)OCCC1=C[N](N=N1)C2=CC=C(C=C2)F" | 21 | "1002475BC0CD2728" |
"E0530F8D0DCB2610_FF6929A2B060D6DF_6031_UN" | "CC(C#N)C(=O)OCC[N]1N=C(C=C1N)C2=CN=CC=C2" | 21 | "1002475BC0CD2728" |
"E6A4919A8221FDB1_E10C2508E27C6D1D_6031_UN" | "CC(C#N)C(=O)OCC1=NC(=NO1)CC2=CC(=CC=C2)F" | 21 | "1002475BC0CD2728" |
"04192950BCE3032F_CEBEDDD960D98471_6031_UN" | "CC(C#N)C(=O)OCC1(CCOC1)NCC2=CC=CC=C2" | 21 | "1002475BC0CD2728" |
"2F20D65A0BCCD320_503B44A0817EF423_6031_UN" | "CC(C#N)C(=O)OCC(N)C1=C(C=C(C=C1)Cl)C(F)(F)F" | 21 | "1002475BC0CD2728" |
"9CED7BF29FE7A0D2_20C9ECF32C855B4E_6031_UN" | "CC(C#N)C(=O)OCC(N)C1=C(C=C(C=C1)Br)C(F)(F)F" | 21 | "1002475BC0CD2728" |
"AE21AE1CE2F76E96_4EFBACF93C2C7019_6031_UN" | "CC(C#N)C(=O)OCC(C)=CC1=C(C=CC=C1)C(F)(F)F" | 21 | "1002475BC0CD2728" |
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