product_name stringlengths 43 43 | product_smiles stringlengths 23 83 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
"1D504BD86C68C41A_EA4D0DEB8AECB26E_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=CN=C([N]3C)S" | 21 | "7D146594C2DA1C1D" |
"737BDE2DC553172F_15C4DDE1D672A07A_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC(CC(C)C)CN" | 21 | "7D146594C2DA1C1D" |
"061AF4D04B793480_9CE9B5996AB51137_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=C[N](N=C3C)C" | 21 | "7D146594C2DA1C1D" |
"2896AA1C9AA04BDF_CA102896C870AA93_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCC(CC)(N)CC" | 21 | "7D146594C2DA1C1D" |
"70E5521EA07715EF_3A91DFB69889E405_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3CCCC(F)C3" | 21 | "7D146594C2DA1C1D" |
"3FF0717842FC4ACB_5CB975FB72C8A9D9_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCC3=CC=CC=C3" | 21 | "7D146594C2DA1C1D" |
"D6078CE6F520B8E0_9AFED75E5156A894_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCCC(C)(C)C#N" | 21 | "7D146594C2DA1C1D" |
"FA300574E177C4F1_EA3D37FD1C964454_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCCCCC(C)N" | 21 | "7D146594C2DA1C1D" |
"869A3B4B51FAE0AF_E5C4017AC73A6BBE_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3COCCN3C" | 21 | "7D146594C2DA1C1D" |
"21949E4D58EF7EF3_092CAE1A671CE68E_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC(C)(N)CC(F)F" | 21 | "7D146594C2DA1C1D" |
"7B4C0135C8234D10_385415FBF0473C91_6031_DP" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCOCCC(O)=O" | 21 | "7D146594C2DA1C1D" |
"D2838C8CECD9E37E_6B1C0B07C9BAF63F_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC(N)C3=CSC=N3" | 21 | "7D146594C2DA1C1D" |
"C6DA919CAE562FAE_7F19F90677FFAFC4_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3CCCCN3C" | 21 | "7D146594C2DA1C1D" |
"9D6501A261634422_C8AB6693C1C74DD6_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OC[C@H](C(SC)(C)C)N" | 21 | "7D146594C2DA1C1D" |
"92DB10DC419CD0A0_FE7B5D7AE4670435_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC(N(CC)CC)C" | 21 | "7D146594C2DA1C1D" |
"615B62D7E4331D5E_E542628CA2D20836_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OC[C@H]3CC[C@H](N)CC3" | 21 | "7D146594C2DA1C1D" |
"10626507CEE3FBF6_8E8A721295308C46_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC(CC)(CC)CC" | 21 | "7D146594C2DA1C1D" |
"D3987C45AE85A0C2_A8FEDFB2D3CF4B5D_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=CN=C(C)C=C3" | 21 | "7D146594C2DA1C1D" |
"C7ECEC248EB7AA39_5F787999E18D87CA_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCCSC(F)(F)F" | 21 | "7D146594C2DA1C1D" |
"DB7B557AC3908B96_B9FD5572C24942DD_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OC3=C(C)OC=CC3=S" | 21 | "7D146594C2DA1C1D" |
"7D309031FA33AC4B_425A90E3AA5D2E8F_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3(CN)CCOC3" | 21 | "7D146594C2DA1C1D" |
"5ACDFCAA529C2C7E_768A6056A6F382D6_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=C(N=C(C)O3)C" | 21 | "7D146594C2DA1C1D" |
"FBA1E777608DDEDA_57C7ED01794E946E_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=C(N=CC=C3)Cl" | 21 | "7D146594C2DA1C1D" |
"BA162513CC3D7F41_1473314AD45A3617_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3CNCC(C)C3" | 21 | "7D146594C2DA1C1D" |
"E8895834B24FB04C_4C7D29301DCBE8AD_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=NC=C(C=C3)F" | 21 | "7D146594C2DA1C1D" |
"62CEEEEF93D592FB_60F45AB315114E55_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC(C(CCC)C)N" | 21 | "7D146594C2DA1C1D" |
"2D1C5DE031184CBE_F903FF18032107A7_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=C(C)[N](N=C3)C" | 21 | "7D146594C2DA1C1D" |
"03F0F9CFBB3C5BDF_ED8F2FFC5BBE124A_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3(CC(C)C)CC3" | 21 | "7D146594C2DA1C1D" |
"113816FBD0929349_8329AFFF6D7F8C19_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC(CCCC)(C)N" | 21 | "7D146594C2DA1C1D" |
"5CD836B6511951D2_EFF2CD24F47D1B96_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC(C)(C)CC(=N)N" | 21 | "7D146594C2DA1C1D" |
"6C35E9C54D51C220_BEBBB6DA72BEFD58_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC[C@@H]3C[C@H](N)CC3" | 21 | "7D146594C2DA1C1D" |
"805D58914BCB62E9_2FA0BE0919EA2760_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OC[C@H]3NC[C@H](C)CC3" | 21 | "7D146594C2DA1C1D" |
"8E99471958B86A73_70493469402F408C_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3CCCC(=O)C3" | 21 | "7D146594C2DA1C1D" |
"08CF144DFE3496E2_9B122373DC0DD1F4_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCC3CCC(C)O3" | 21 | "7D146594C2DA1C1D" |
"2064BAACCAEDB823_8DD029325A3F8519_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=CCSC3(C)C" | 21 | "7D146594C2DA1C1D" |
"B9FB3C92FD56AA05_3DE2C733E062E7D3_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3(F)CCCOC3" | 21 | "7D146594C2DA1C1D" |
"90FD6342108ED004_02466717EA031B57_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3CCC(C)(C)N3" | 21 | "7D146594C2DA1C1D" |
"73A843C25EF1950A_1CF6E280413A6E38_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC4CCC3(CC3)C4" | 21 | "7D146594C2DA1C1D" |
"AF81D6486704EE80_A5975506CE1C9652_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCCCOCC#C" | 21 | "7D146594C2DA1C1D" |
"227A7E6409266E17_357C62EFD629AD39_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCOCCC3CC3" | 21 | "7D146594C2DA1C1D" |
"23A8A8A309147BA0_BB6883550250D40E_6031_DP" | "COC(=O)C[C@H](N)C(=O)OCC(CN)CC1=CC=NC=C1" | 21 | "3134530C55C5DA14" |
"CEC96C825563973C_09ED7687A493B9DF_6031_DP" | "COC(=O)C[C@H](N)C(=O)OCC(CC1=CC=N[N]1C)CN" | 21 | "3134530C55C5DA14" |
"C42C10B543A71DF9_16255A2384878F38_6031_DP" | "COC(=O)C[C@H](N)C(=O)OCC(CN)CC1=NC=CC=C1" | 21 | "3134530C55C5DA14" |
"76090C433272D044_7F7F0616FD331C25_6031_DP" | "COC(=O)C[C@H](N)C(=O)OCC(CN)CC1=CC=CC=C1" | 21 | "3134530C55C5DA14" |
"CD3567A3A16147E3_D9361FC8B48F159F_6031_DP" | "COC(=O)C[C@H](N)C(=O)OCC(CN)C1=CC=C(C=C1)F" | 21 | "3134530C55C5DA14" |
"72CAB6E50C97B4DE_6E17573DF69EA252_6031_DP" | "COC(=O)C[C@H](N)C(=O)OCC1=CC=CC2=C1CNCC2" | 21 | "3134530C55C5DA14" |
"6ED156A8C28C9F25_8E8294BC5A9DDDF9_6031_DP" | "COC(=O)C[C@H](N)C(=O)OCC2=C[N](C1CCNC1)N=N2" | 21 | "3134530C55C5DA14" |
"D9BF923986DF6228_9F6C0B6E3D44BFA9_6031_DP" | "COC(=O)C[C@H](N)C(=O)OCC(N)(C)CC1=CC=CC=C1" | 21 | "3134530C55C5DA14" |
"5137D74515E4F6DA_EF14B872717AB6F0_6031_DP" | "COC(=O)C[C@H](N)C(=O)OC[C@@H]1CNC[C@H]1C2=CSC=C2" | 21 | "3134530C55C5DA14" |
"66EC5299FABA334D_9E544695A78F9205_6031_DP" | "COC(=O)C[C@H](N)C(=O)OCC1(CN)COCC(C)(C)N1" | 21 | "3134530C55C5DA14" |
"CDFCB5CFBD07BB95_0EC5B8E06333F8AD_6031_DP" | "COC(=O)C[C@H](N)C(=O)OCC1CCC2(CN1)CCCC2" | 21 | "3134530C55C5DA14" |
"0150B80B9A75EDE6_FBE4AC1EB030C6AE_6031_DP" | "COC(=O)C[C@H](N)C(=O)OCC1CNCC12CCNCC2" | 21 | "3134530C55C5DA14" |
"9BFBA22FDF481CCC_DE08C4A6D5520CAB_6031_DP" | "COC(=O)C[C@H](N)C(=O)OCC1(C(OC)=O)CCNCC1" | 21 | "3134530C55C5DA14" |
"10A09E867B99FE7C_FBBAD70A6D47EFD2_6031_DP" | "COC(=O)C[C@H](N)C(=O)OCC1=CC=CC2=C1CCNC2" | 21 | "3134530C55C5DA14" |
"1EEF421A48DDD75E_40E58A7042AB1BBF_6031_DP" | "COC(=O)C[C@H](N)C(=O)OCC1(CC12CCNCC2)C#N" | 21 | "3134530C55C5DA14" |
"7DBFDC5487052519_C204D694B266D60A_6031_DP" | "COC(=O)C[C@H](N)C(=O)OC[C@@]12CCN(C)C[C@H]1CNC2" | 21 | "3134530C55C5DA14" |
"F05668180913E7CD_D5E222D7B279A966_6031_DP" | "COC(=O)C[C@H](N)C(=O)OCC23OC1(CNC1)C(C2)(N)C3" | 21 | "3134530C55C5DA14" |
"37CD72B41543840D_1BEFCE22467355C9_6031_DP" | "COC(=O)C[C@H](N)C(=O)OC[C@@]12CCCN[C@H]1CCCC2" | 21 | "3134530C55C5DA14" |
"3D11269B4ECAAA1E_4F1963798D04C679_6031_DP" | "COC(=O)C[C@H](N)C(=O)OCCC1(N)CCC(F)(F)CC1" | 21 | "3134530C55C5DA14" |
"ED783E1BABAD5BCE_7268AE71315338C0_6031_DP" | "COC(=O)C[C@H](N)C(=O)OCC1(CC12CCNCC2)CN" | 21 | "3134530C55C5DA14" |
"1E517C8A60D48D8C_B296DD7FE0772695_6031_DP" | "COC(=O)C[C@H](N)C(=O)OCC1(CC(OC)(C1)OC)CN" | 21 | "3134530C55C5DA14" |
"5B2188A7B501F2B4_DBAF97E786AF003C_6031_DP" | "COC(=O)C[C@H](N)C(=O)OCC1=CC2=C(C=C1)CNCC2" | 21 | "3134530C55C5DA14" |
"9DA3554E72648334_6AEB5453F552D6A2_6031_DP" | "COC(=O)C[C@H](N)C(=O)OCCC1=CC(=NC=C1N)OC" | 21 | "3134530C55C5DA14" |
"54B8E193DAC386C1_ADB01AE6DDCCC49E_6031_DP" | "COC(=O)C[C@H](N)C(=O)OCCCCCC1CCNCC1" | 21 | "3134530C55C5DA14" |
"65E0770F4761DE01_4958163C469AAC9B_6031_DP" | "COC(=O)C[C@H](N)C(=O)OCC1CNCC2=C1C=CC=C2" | 21 | "3134530C55C5DA14" |
"E45AC3201C0644B1_982FB08AF25F51C7_6031_UN" | "C[N]1C=C(C=N1)C2=CC(=CN=C2)C(=O)OCC3=COC=C3" | 21 | "28093096634A9A09" |
"ED50055FDE49CD18_2D5730FAD32C5A13_6031_UN" | "C[N]1C=C(C=N1)C2=CC(=CN=C2)C(=O)OCCCCCC" | 21 | "28093096634A9A09" |
"81EBC303B8A38A2E_BC2672989D50C381_6031_UN" | "C[N]1C=C(C=N1)C2=CC(=CN=C2)C(=O)OCCCC(C)=O" | 21 | "28093096634A9A09" |
"E1BC6BF15314427D_B67D3297141A1C1F_6031_UN" | "C[N]1C=C(C=N1)C2=CC(=CN=C2)C(=O)OCCCCOC" | 21 | "28093096634A9A09" |
"BE7256E030E39311_13198E3E98BC53CD_6031_UN" | "C[N]1C=C(C=N1)C2=CC(=CN=C2)C(=O)OCC3=CSC=C3" | 21 | "28093096634A9A09" |
"4CAD368808FCE5B2_3C5328298F6945DC_6031_UN" | "C[N]1C=C(C=N1)C2=CC(=CN=C2)C(=O)OCCCCCCl" | 21 | "28093096634A9A09" |
"E261877DF633B6EB_BE7B84E1937439CB_6031_UN" | "C[N]1C=C(C=N1)C2=CC(=CN=C2)C(=O)OCCNC(C)C" | 21 | "28093096634A9A09" |
"1831A49170953339_46344B8D5A0446F3_6031_UN" | "C[N]1C=C(C=N1)C2=CC(=CN=C2)C(=O)OCCCOCC" | 21 | "28093096634A9A09" |
"EB2A00911316A241_563D9D334D334C9E_6031_UN" | "C[N]1C=C(C=N1)C2=CC(=CN=C2)C(=O)OCCSC(N)=N" | 21 | "28093096634A9A09" |
"7C09E0C09AE069DF_50EB2EFD99B82765_6031_UN" | "C[N]1C=C(C=N1)C2=CC(=CN=C2)C(=O)OCC3=CN=C[NH]3" | 21 | "28093096634A9A09" |
"023448681A58BAD2_9192CFA1721E1EED_6031_UN" | "C[N]1C=C(C=N1)C2=CC(=CN=C2)C(=O)OCC3CCOC3" | 21 | "28093096634A9A09" |
"16B16E97D8E66246_29B8A4156BBA0000_6031_UN" | "C[N]1C=C(C=N1)C2=CC(=CN=C2)C(=O)OCCNC3CC3" | 21 | "28093096634A9A09" |
"31523EDDAD190439_3844F04FAB81291D_6031_UN" | "C[N]1C=C(C=N1)C2=CC(=CN=C2)C(=O)OCCC(OC)=O" | 21 | "28093096634A9A09" |
"1C76EC04F265692D_54B28B1AE8AE5138_6031_UN" | "C[N]1C=C(C=N1)C2=CC(=CN=C2)C(=O)OCC(CC)(C)N" | 21 | "28093096634A9A09" |
"61F9DA7F48927751_6F7E5C8C774BA9BE_6031_UN" | "C[N]1C=C(C=N1)C2=CC(=CN=C2)C(=O)OCC3CCCN3" | 21 | "28093096634A9A09" |
"0A2E96D58322421E_AFC75D5DFC9CE1B3_6031_DP" | "C[N]1C=C(C=N1)C2=CC(=CN=C2)C(=O)OCC3CCNC3" | 21 | "28093096634A9A09" |
"179F0AFA86805DAF_9BB2910423E7908A_6031_UN" | "C[N]1C=C(C=N1)C2=CC(=CN=C2)C(=O)OC[C@H]3CNCC3" | 21 | "28093096634A9A09" |
"392B91E6D1DE7479_00A3BD1F7ED7DE21_6031_UN" | "C[N]1C=C(C=N1)C2=CC(=CN=C2)C(=O)OC[C@@H]3CNCC3" | 21 | "28093096634A9A09" |
"3A98497B2953243B_CE5301BACEBFEB0C_6031_UN" | "C[N]1C=C(C=N1)C2=CC(=CN=C2)C(=O)OCC3=NC=C[NH]3" | 21 | "28093096634A9A09" |
"3955C6C9EFA0242F_9A9E04437B4D911E_6031_UN" | "C[N]1C=C(C=N1)C2=CC(=CN=C2)C(=O)OCCCCC#N" | 21 | "28093096634A9A09" |
"35BECC0B68ED0497_114B77466B1CD5AC_6031_UN" | "C[N]1C=C(C=N1)C2=CC(=CN=C2)C(=O)OCC3(CN)CC3" | 21 | "28093096634A9A09" |
"EE7D921415035253_18B5BCA9E9317A8A_6031_UN" | "C[N]1C=C(C=N1)C2=CC(=CN=C2)C(=O)OCCC(CN)N" | 21 | "28093096634A9A09" |
"1DD0C3D19BF78DA5_815F355A1C90C4E1_6031_UN" | "C[N]1C=C(C=N1)C2=CC(=CN=C2)C(=O)OCC(C(C)N)C" | 21 | "28093096634A9A09" |
"1DD918F4AD1655D1_FF3FCDE6AB53556F_6031_UN" | "C[N]1C=C(C=N1)C2=CC(=CN=C2)C(=O)OCC(CNC)C" | 21 | "28093096634A9A09" |
"210EBFF7EE1845D9_1F714F779494FABB_6031_UN" | "C[N]1C=C(C=N1)C2=CC(=CN=C2)C(=O)OCC3=NOC=C3" | 21 | "28093096634A9A09" |
"CF28DBA9AABFD0C8_DCEA9CEACC8521E1_6031_UN" | "C[N]1C=C(C=N1)C2=CC(=CN=C2)C(=O)OCCNCC=C" | 21 | "28093096634A9A09" |
"7B33B7EA11FA9C95_55721247664DA381_6031_UN" | "C[N]1C=C(C=N1)C2=CC(=CN=C2)C(=O)OCCCC(N)=S" | 21 | "28093096634A9A09" |
"6359B7EFB84645FA_C42BD6FAF03F72E3_6031_UN" | "C[N]1C=C(C=N1)C2=CC(=CN=C2)C(=O)OCC3CCCS3" | 21 | "28093096634A9A09" |
"D368607B7140AF93_EEC41D810A1F4D12_6031_UN" | "C[N]1C=C(C=N1)C2=CC(=CN=C2)C(=O)OCC[N+](C)(C)C" | 21 | "28093096634A9A09" |
"4515583E5017D214_CA4E9CB1C2B4878D_6031_UN" | "C[N]1C=C(C=N1)C2=CC(=CN=C2)C(=O)OCC(CC)(C)C" | 21 | "28093096634A9A09" |
"DB1E47566D7992BB_18C460FFAF4DDE99_6031_UN" | "C[N]1C=C(C=N1)C2=CC(=CN=C2)C(=O)OCCOC(N)=O" | 21 | "28093096634A9A09" |
"CEA42BA6EFBD6DCA_37273BB7DB8666CB_6031_UN" | "C[N]1C=C(C=N1)C2=CC(=CN=C2)C(=O)OCCCC(C)N" | 21 | "28093096634A9A09" |
"5D1B16A3BB86AF8F_69CFD5994134261F_6031_UN" | "C[N]1C=C(C=N1)C2=CC(=CN=C2)C(=O)OCC3CCSC3" | 21 | "28093096634A9A09" |
"0A2E96D58322421E_D7722213A91BF8FA_6031_UN" | "C[N]1C=C(C=N1)C2=CC(=CN=C2)C(=O)OCC3CCNC3" | 21 | "28093096634A9A09" |
"DB96D03B6E098E13_AF366220CC6C7BE0_6031_UN" | "C[N]1C=C(C=N1)C2=CC(=CN=C2)C(=O)OCCOCC#C" | 21 | "28093096634A9A09" |
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