product_name stringlengths 43 43 | product_smiles stringlengths 23 83 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
"419DA20884D18020_EFA0D6CA0AE472A9_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC(C(OCC)=O)(F)F" | 21 | "3EDCF825CD89C2E2" |
"628384B7663BE871_4E39A8B092BA1128_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=NC(=CC(=C2)C)Cl" | 21 | "3EDCF825CD89C2E2" |
"0E4797A3A7503E19_4A2505751F723394_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2([S](C)(=O)=O)CCC2" | 21 | "3EDCF825CD89C2E2" |
"2C3EA87BB6F92C10_C7993C70CD7E057F_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2CCCC(F)(F)C2" | 21 | "3EDCF825CD89C2E2" |
"C3CCEFF6281E3D29_FC0CB1C9A1EC6C13_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCCCCC(OC)=O" | 21 | "3EDCF825CD89C2E2" |
"FC4153AEC74BB9EA_46798B4917CD00BD_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OC[C@@H](N)C2=CC=CC=C2" | 21 | "3EDCF825CD89C2E2" |
"27A6156122D79931_A85B436943CB51D6_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2(CCC2)C(F)(F)F" | 21 | "3EDCF825CD89C2E2" |
"FF0CE462647834E6_B8750DEF9AF68AF9_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2CCC[S](=O)(=O)C2" | 21 | "3EDCF825CD89C2E2" |
"30D011B488BEB951_F4D1E1F545C20FD7_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCC2NCCCCC2" | 21 | "3EDCF825CD89C2E2" |
"7FB43BEA3F2E6370_8EEBE0C23FD0984F_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2CCC2(OC)OC" | 21 | "3EDCF825CD89C2E2" |
"892A6D173416B50D_79ED6003AD7C1B4F_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2(C(C)C)CCNC2" | 21 | "3EDCF825CD89C2E2" |
"2F096F06AF72D782_D9A4C3B53FEF4A34_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2(CCC)CNCC2" | 21 | "3EDCF825CD89C2E2" |
"918BEC2811BF54D7_6EE2E1800FA8D347_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCCCCCCC=C" | 21 | "3EDCF825CD89C2E2" |
"250A0FCBFFC73E45_658BACFF273009A0_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC[N]2C(=C(N)C=N2)N" | 21 | "3EDCF825CD89C2E2" |
"31880FD673D80964_D9BE763D86A3E245_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCCC2=COC=C2C" | 21 | "3EDCF825CD89C2E2" |
"A6231B399F2AAA58_09B8342ECB88FA96_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=C(OC)C=CN=C2" | 21 | "3EDCF825CD89C2E2" |
"E1A1050C0D53A932_A89BA8BE4CD445C4_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OC[C@H]2CC[C@H](CC2)C#N" | 21 | "3EDCF825CD89C2E2" |
"8973742F1DAB5C13_C266D9AC005F94D9_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC(N)CN2CCCC2" | 21 | "3EDCF825CD89C2E2" |
"303F371C6C2C97B0_28524A16F912E173_6031_DP" | "CC1=NN(C(C=C1)=O)CC(=O)OCCOCCOCCN" | 21 | "3EDCF825CD89C2E2" |
"95C8CB7A489A8B1C_F91576C17895318B_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=NC=C(C(=C2)Cl)Br" | 21 | "3EDCF825CD89C2E2" |
"0C01504A26E6C17A_0586399228AD9657_6031_DP" | "CC1=NN(C(C=C1)=O)CC(=O)OCCCCCCCCN" | 21 | "3EDCF825CD89C2E2" |
"FC0ECFD54D7BC645_50BDAF073D1CBAC4_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCC2=NC=C(N)C=C2" | 21 | "3EDCF825CD89C2E2" |
"E258C9806F9ACB44_7D1B61E38E88C50A_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC(C)(C)C(N)C2CC2" | 21 | "3EDCF825CD89C2E2" |
"7034FBD89153F0E8_478185BD5E384679_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCC2=CNC(N=C2)=O" | 21 | "3EDCF825CD89C2E2" |
"FD549C868118A5FE_10845288217FE9E6_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCCC2=CC(=CS2)Br" | 21 | "3EDCF825CD89C2E2" |
"29C05F8CB7FE92BA_2AFDB1E09032D5FE_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=CC(=C(C=C2)Br)C" | 21 | "3EDCF825CD89C2E2" |
"A36618CB749AE6E5_A3DD65014BD3AC6D_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC(CC(OCC)=O)N" | 21 | "3EDCF825CD89C2E2" |
"B2A17DDA526015DC_92FE9ADE8B50BE23_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCC2=C(C)N=CC=N2" | 21 | "3EDCF825CD89C2E2" |
"C8DC3751A316603E_58694ED79F84CF6F_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2CNCCC2(F)F" | 21 | "3EDCF825CD89C2E2" |
"D7B6B602D0F9A3CF_3276700393948C2A_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=C(N=CC(=C2)Br)Cl" | 21 | "3EDCF825CD89C2E2" |
"32E3FBE37BAD76AF_9454D341DCF0C13D_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=CC(=NC(=C2)Br)C" | 21 | "3EDCF825CD89C2E2" |
"4E023E584E8B6E6B_88B56349334D9700_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=CN=C(COC)S2" | 21 | "3EDCF825CD89C2E2" |
"4DB1C2FA3BA61BC0_1C50BF3EE51F8E52_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=NN=C(C(C)C)[NH]2" | 21 | "3EDCF825CD89C2E2" |
"28BE55D4656C600E_D9E32B4066D2C126_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=CC(=NO2)C(C)=O" | 21 | "3EDCF825CD89C2E2" |
"9A912A662EA00844_39996709E70776E4_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCC2=CC(=CC=C2)F" | 21 | "3EDCF825CD89C2E2" |
"C2E25B19458806DC_AF8230E4917D9CCB_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCC2=C(C=CC=C2)Br" | 21 | "3EDCF825CD89C2E2" |
"27B5E81B7B939CCB_0EBB731537A90D49_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=NC=C(OC)C=C2" | 21 | "3EDCF825CD89C2E2" |
"D364C71B4D977F91_AA2ED705355B6216_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2CCCCC2(F)F" | 21 | "3EDCF825CD89C2E2" |
"7E0E47AB46C9ACDE_A229FE87943D8012_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=N[N](C=C2)C(F)F" | 21 | "3EDCF825CD89C2E2" |
"3C0C63AFCF72D734_6173E66F78FFED22_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCN2CC(C)OCC2" | 21 | "3EDCF825CD89C2E2" |
"279FC85AC2267955_3D6D20F2F337EA58_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=CC(=N[NH]2)C(C)C" | 21 | "3EDCF825CD89C2E2" |
"253963A9DB597423_23D18F7C17D0A2A0_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=N[N](CCC)C=C2" | 21 | "3EDCF825CD89C2E2" |
"5B2D66AF515E9540_D7F97D2091F1238E_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=CC=N[N]2CCF" | 21 | "3EDCF825CD89C2E2" |
"93248B2FC44B53BE_5F22BD0CCC3B8D87_6031_DP" | "CC1=NN(C(C=C1)=O)CC(=O)OCCOCCNCCN" | 21 | "3EDCF825CD89C2E2" |
"99D0766E14A1A207_61BF33A1AFBE940D_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCN2C=NC=CC2=O" | 21 | "3EDCF825CD89C2E2" |
"3701862F85F20255_6DA30E4F1964C597_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC#CC2=NC=CC=C2" | 21 | "3EDCF825CD89C2E2" |
"F34A9EFC4BB4996A_F009FD90C7854300_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCN2CCCC(N)C2" | 21 | "3EDCF825CD89C2E2" |
"6F4D89BAE7B3A883_2F566872F5F835B3_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=C([N](N=C2C)C)C" | 21 | "3EDCF825CD89C2E2" |
"1DC25E22F2E5CA7D_8EB04713E109E70D_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2(CC2)C3=CC=CS3" | 21 | "3EDCF825CD89C2E2" |
"D0466F6ED2C3DB20_699A76AD3C940822_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCC2=CC(=NC=C2)N" | 21 | "3EDCF825CD89C2E2" |
"A3E20CAA823231E1_6993C341DA1033BD_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=CC(=NO2)C3CC3" | 21 | "3EDCF825CD89C2E2" |
"886C1CE086DDAC0F_109AA9A91B8CCCF8_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=N[NH]C(=C2)C3CC3" | 21 | "3EDCF825CD89C2E2" |
"67E4CB62ED4D7694_A1F978590FD5C334_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=N[N](C(C)C)C=C2" | 21 | "3EDCF825CD89C2E2" |
"9EDB81DA21434BB2_8E431E5FFE192787_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=NOC(=C2)C3CC3" | 21 | "3EDCF825CD89C2E2" |
"2BDCDF345ACA5775_ED8FE37412E7F3D2_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=N[N](CC)C=C2Br" | 21 | "3EDCF825CD89C2E2" |
"BB6E6B97F6FB7C94_3A369BF04B583107_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=N[N](C=C2)CCF" | 21 | "3EDCF825CD89C2E2" |
"0BFCE9C8A878322A_6A85085959587980_6031_DP" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2CCNCC2(F)F" | 21 | "3EDCF825CD89C2E2" |
"16CB13E7719B5B93_0006359BA52E67B2_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCNC2=NC=CC=N2" | 21 | "3EDCF825CD89C2E2" |
"B118822FA6D3CC60_9AAFFDEE12A3D583_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=C(N=N[N]2CC)C" | 21 | "3EDCF825CD89C2E2" |
"5E3CADDC816BD086_CF488AC1877D3E0C_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=CC=C(C=C2)C#N" | 21 | "3EDCF825CD89C2E2" |
"0A06FBE7C315CDB6_F40DDE44A58D2A62_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCC2=C(C)C=CC=N2" | 21 | "3EDCF825CD89C2E2" |
"887AB48F04BB67FD_5E933F39F956763D_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=N[N](CC)N=C2C" | 21 | "3EDCF825CD89C2E2" |
"A874E028CDBA2401_2BC96F1DE04FC8F1_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=C(C=C(C=C2)F)Br" | 21 | "3EDCF825CD89C2E2" |
"CCFCE1D86940DEBB_9FC5CFF759A6A1BA_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=C(OC)N=CC=C2" | 21 | "3EDCF825CD89C2E2" |
"069D64DA209B5340_CE74276BBAB19965_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCC(N)C2=CC=CO2" | 21 | "3EDCF825CD89C2E2" |
"0DC590BF4EA57D4C_CFA16DEC67C85DEA_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=CN=CC(=C2)OC" | 21 | "3EDCF825CD89C2E2" |
"DD8187EF6989024F_551B7A0AEEEE287E_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCC2(N)CCCCC2" | 21 | "3EDCF825CD89C2E2" |
"30C87955026722EE_0930EFB982E08A87_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC(NC)CC(C)(C)C" | 21 | "3EDCF825CD89C2E2" |
"AA1752AA7875AAE0_F17D99AB37FDA768_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2CC(C)(C)OCC2" | 21 | "3EDCF825CD89C2E2" |
"A1B9F965D23C81C1_4152D073A1DC9FB6_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=C[N](C(C)C)N=N2" | 21 | "3EDCF825CD89C2E2" |
"E24EBD6BDD1B292A_16B3DB837FE18509_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC#CC2CCCCC2" | 21 | "3EDCF825CD89C2E2" |
"AA27C316A4EBEBB4_082313E6E1934937_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCN(CC)C2CCC2" | 21 | "3EDCF825CD89C2E2" |
"FFA34A8DF518CE5D_EE344C45F34A4D39_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC(N)C2=NC=CC=C2" | 21 | "3EDCF825CD89C2E2" |
"832C7050EA619657_D87A31AD7C4ADA29_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=COC(=N2)C(C)C" | 21 | "3EDCF825CD89C2E2" |
"B5D5FACC3656A70D_9916CB3F5F61484F_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=C(C=NC(=C2)F)F" | 21 | "3EDCF825CD89C2E2" |
"55103A6417A4A9CA_D5102D69464D8364_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2CCCN(C)C2=O" | 21 | "3EDCF825CD89C2E2" |
"3F3E96F621A5B896_1E38D75DCA919C7C_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=CC=CC(=N2)CN" | 21 | "3EDCF825CD89C2E2" |
"7660B9B8B6EB682E_BC31160B7CBDB8CD_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2CCC(C)(C)CC2" | 21 | "3EDCF825CD89C2E2" |
"EEC071F636ECD233_08459AA1429A2A84_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCN2CC(C)NCC2" | 21 | "3EDCF825CD89C2E2" |
"C9E6223957E6D191_B462D58E8AB25207_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2(NC)CCC(C)C2" | 21 | "3EDCF825CD89C2E2" |
"04D644E8A3337D6D_B963D091D50D46E1_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=CC=CC(=C2Cl)N" | 21 | "3EDCF825CD89C2E2" |
"AD8C4247686E75EF_B99E6CE3F4A4DC4B_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2(CCN(C)CC2)C" | 21 | "3EDCF825CD89C2E2" |
"62F0499FF663E5CA_07444C429E4DC053_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC(C)NC2CCCC2" | 21 | "3EDCF825CD89C2E2" |
"32C83EADB885C2CE_2A081EFBF1908E5E_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC(NC)COC(C)C" | 21 | "3EDCF825CD89C2E2" |
"BAF44CCB546FA3C9_81FB8FD1EC13B897_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCC2=C([NH]N=C2C)C" | 21 | "3EDCF825CD89C2E2" |
"6BDF1A78A3E4921F_A6AA59DD21B46419_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=NC(=NS2)C(C)C" | 21 | "3EDCF825CD89C2E2" |
"0C0B1CD0E5817DA3_7EC4BE38CD9E56A2_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCC2(CN)CCOC2" | 21 | "3EDCF825CD89C2E2" |
"8FEF374D1182B727_58B6E59D444AC282_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=CC(=NC(=N2)C)C" | 21 | "3EDCF825CD89C2E2" |
"21287F4D8680A14D_F2109CFFB6EDA2C6_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC(C2=CC=C(C)S2)N" | 21 | "3EDCF825CD89C2E2" |
"578A56E8470AAC6F_99AA4EFE75A5E9F0_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCC[N]2N=C(N)C=C2" | 21 | "3EDCF825CD89C2E2" |
"5EF672A28F8A41AC_2A10D690850BCBC9_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=NC=CC(=C2)OC" | 21 | "3EDCF825CD89C2E2" |
"E0C0852559A8010B_FC3371804064956B_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCOCC2CCCC2" | 21 | "3EDCF825CD89C2E2" |
"F174058280A73240_B665E85262EE1384_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCCC2=CN=C[N]2C" | 21 | "3EDCF825CD89C2E2" |
"3700ACA1AB00B7A3_D483D9C22B1AFC6D_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCCC2=N[N](C)N=C2" | 21 | "3EDCF825CD89C2E2" |
"61760201484CEBE4_AF45E9E89F8A50F6_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCCN2CCCCC2" | 21 | "3EDCF825CD89C2E2" |
"7575F2BAF6F42368_6E19EA31B5503446_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCC2=CC=C(C=C2)Cl" | 21 | "3EDCF825CD89C2E2" |
"A91C1B4F821181C4_007BE7CC8BF5B3AA_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=C(C)C(=CC=N2)N" | 21 | "3EDCF825CD89C2E2" |
"75D6E4A4F5A7F964_5A56BD6FECC59B6B_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCC(C)C2=CSC=C2" | 21 | "3EDCF825CD89C2E2" |
"742BECA0AC931048_79E1255AB016BF14_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2(COC)CCNC2" | 21 | "3EDCF825CD89C2E2" |
"BB8BDEE16E0D40E7_D86A34D683AC08AD_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC(C)(C)C2=CC=CS2" | 21 | "3EDCF825CD89C2E2" |
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