product_name stringlengths 43 43 | product_smiles stringlengths 23 83 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
"E34B818D38F21AF6_ACD9F8E5A5689C9E_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=CC(=NC=C2)[N]3C=CC=N3" | 21 | "9E768903BCCBB37F" |
"56DE0E6466F6B328_D700093DC9D42674_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=CC=CC(=C2)OCC(C)C" | 21 | "9E768903BCCBB37F" |
"8D8C5D96B20E91E9_B1CB4AA8D30CBCEF_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CCC3=C[N]2N=CC(=C2N=C3)Br" | 21 | "9E768903BCCBB37F" |
"F518D22336098EF4_E916496CA55527C9_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CCNCCC2=CC=C(N)C=C2" | 21 | "9E768903BCCBB37F" |
"3E2E6FB2BAC37BF0_796741D8195A11FB_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CCNCCOC2=NC=CC=C2" | 21 | "9E768903BCCBB37F" |
"4913A6C1474AEDB8_4D0A8C030A49826E_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=CN=N[N]2C3=CC=CC=C3" | 21 | "9E768903BCCBB37F" |
"40470FDF523B999B_1999363264BF99E8_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=C(C=C(C=C2)Br)C(F)(F)F" | 21 | "9E768903BCCBB37F" |
"BC9C773BA68EC3D7_3014ED8291542395_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=C(N=CC=C2)N3CCCC3" | 21 | "9E768903BCCBB37F" |
"53D09D68D6258E11_7260B1ABD6D47525_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)C[C@@H](CC)NC2=NC=C(C=C2)Br" | 21 | "9E768903BCCBB37F" |
"6F8567BC102AC8BD_9076A7987EDE9DF6_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CCCCNC2=NC=C(C=C2)Br" | 21 | "9E768903BCCBB37F" |
"1AA9593CABDEC5DA_AA136F6C39F45B0F_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=CC=C(CNCC(C)=C)O2" | 21 | "9E768903BCCBB37F" |
"054DBD590F67B206_EB0984585DC35577_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC3(C(N)C2CCCO2)CCC3" | 21 | "9E768903BCCBB37F" |
"A264946A248745EE_A3813089714653E7_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC[N]2C=CC3=C2C=CC(=C3)Cl" | 21 | "9E768903BCCBB37F" |
"0D11736544542E94_CC10331F61D30CBA_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CCC(C)NC2=NC=C(C=C2)Br" | 21 | "9E768903BCCBB37F" |
"33FF6F3FA668A74E_46762BF1694DD2AB_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=C(C(=CC(=C2)Cl)Cl)[N](=O)=O" | 21 | "9E768903BCCBB37F" |
"13E434B7D3C1E8A7_5F3CB3732B6AA1E5_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC[N]2N=C(C)C(=C2N)[N](=O)=O" | 21 | "9E768903BCCBB37F" |
"C6EF915347A325CB_CE73DF84D06ED67B_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2(CCNC2)C3=CC=CC=C3" | 21 | "9E768903BCCBB37F" |
"BBEB1AA32F11120B_B5BBA0FF8FE66043_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CCCCCCCCCCCN" | 21 | "9E768903BCCBB37F" |
"3C3E735D04B792B1_99B4B7D28A805E10_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC(OC(C)C)C2=CC=CC=C2" | 21 | "9E768903BCCBB37F" |
"E51EAB32A8399DCB_07DB7B0D62BE303F_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=C[N](N=N2)C3CCCNC3" | 21 | "9E768903BCCBB37F" |
"8A20F75A191E258D_866215F163A102AC_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=CC=C(C=C2)C3CCCC3" | 21 | "9E768903BCCBB37F" |
"C147084BFA540D38_0695C9C5AE6A5EEE_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2CC3=C(CN2C)C=CC=C3" | 21 | "9E768903BCCBB37F" |
"C05CA321CAE6E84F_02A9981085CEE8CC_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=C(C=C(C(=C2)F)[N](=O)=O)Br" | 21 | "9E768903BCCBB37F" |
"50735B775FC1D517_7BFFE8B0B57A8774_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC#CC2=C(OC)C=CC(=C2)Cl" | 21 | "9E768903BCCBB37F" |
"B5CCBAE2404CF8C7_3FB6599B4BE17CC7_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC3(C(N)C2CC2)CCOCC3" | 21 | "9E768903BCCBB37F" |
"BD91DBF8AB67EC9C_6A0AEF81CBDF089C_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=CC(=CN=C2)C3=CSC=C3" | 21 | "9E768903BCCBB37F" |
"4BA8F8B2BE0222BD_E28FE1A3631F5945_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CCNC3=NC2=C(C=CC=C2)[NH]3" | 21 | "9E768903BCCBB37F" |
"A97C66BC152611F0_6774DDA3E7052854_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CCNCC2=C(C=CC(=C2)Br)F" | 21 | "9E768903BCCBB37F" |
"9837F76015DD2AD9_31DAAD260A225A1C_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=CC(=C(C=C2)OC(F)F)Br" | 21 | "9E768903BCCBB37F" |
"2AC878AC4AAEBCA3_6C9578B38611A669_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CCC3=C2C=CC=NC2=CC=C3" | 21 | "9E768903BCCBB37F" |
"F9C87FD143B986BD_253977EEEFDC1381_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC(C(C2=NC=C[N]2C)N)(C)C" | 21 | "9E768903BCCBB37F" |
"AE329D525B07E385_34E4BB97CB53EC17_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2C[S](=O)(=O)C3=C2C=CC=C3" | 21 | "9E768903BCCBB37F" |
"A1D1E41C397CE5D8_E35DDA3E6E4BB3AE_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=N[N](C=C2)C3=CC=CC=C3" | 21 | "9E768903BCCBB37F" |
"3C733E3896A42E61_EA98575DC95792FB_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CCCC3=NC2=C(C=CC=C2)[NH]3" | 21 | "9E768903BCCBB37F" |
"5A934F734229F36D_3801AC7A9A5BDB9F_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=CC(=C(C=C2)OC(F)F)F" | 21 | "9E768903BCCBB37F" |
"2FAD35FB22B6D3A2_729A1CFE7CC30675_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC(C)OCCC2=CC=CC=C2" | 21 | "9E768903BCCBB37F" |
"381C23A7D846DCCD_1F7C871BAC1C4B52_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2(NCC(C)C)CCNCC2" | 21 | "9E768903BCCBB37F" |
"2F677E5E7674E5D6_4CDABD866516F5AB_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2(CCNCC2)NCC3CC3" | 21 | "9E768903BCCBB37F" |
"8683CB68B11F7CBC_11375F11997C17B4_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=C(C=CC(=C2)C(OC)=O)C" | 21 | "9E768903BCCBB37F" |
"995A4F10A8B5BE91_D1CDD8DAE5B2F8D8_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CCCCCCCC(OCC)=O" | 21 | "9E768903BCCBB37F" |
"701260C7492FD6CE_7571505E197DAB8C_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=CC=C(C=C2)C3=C[NH]C=N3" | 21 | "9E768903BCCBB37F" |
"8EA8C414A05EC489_63738577BC21278B_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CCOCCN2C(=O)C=CC2=O" | 21 | "9E768903BCCBB37F" |
"F2C2EA3B1A42C434_B8242C62F55FC317_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=NOC(=C2C(OCC)=O)C" | 21 | "9E768903BCCBB37F" |
"3F5DED497F6CE3E0_627FFA3764769A1E_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CCCCCCCCCCCC" | 21 | "9E768903BCCBB37F" |
"9EB4FF9232853B5A_7A1752421AD0E38C_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CCC2=C[N](CC(OC)=O)N=N2" | 21 | "9E768903BCCBB37F" |
"BCC80D07A62045A3_385CE397562183F3_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC(CC2=CC=C(C)C=C2)CN" | 21 | "9E768903BCCBB37F" |
"BA6A4F0B6CD0EBA8_8EFF3778B0C93DA6_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=CC=C(OC(C)C#C)C=C2" | 21 | "9E768903BCCBB37F" |
"143E21A8B8E5E4A3_D07536D3A5956CBF_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CCOC2=C(OCC)N=CC=C2" | 21 | "9E768903BCCBB37F" |
"FBB54F97C377CB8F_0E8A107FE27574C1_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC(CN)CC2=CC(=CC=C2)Br" | 21 | "9E768903BCCBB37F" |
"713E7D69C1906049_7C79719BBDDC40ED_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC3(CC2=CC=C(C=C2)Cl)CC3" | 21 | "9E768903BCCBB37F" |
"0FAD1EC5E7F4F2E8_B1FCD8A392DF49E0_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2CCOC2C3=CC=CC=C3" | 21 | "9E768903BCCBB37F" |
"92E6C948A0F27283_CE43BFECBF0E9DCB_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=NC3=C([N]2C)C=C(C=C3)Br" | 21 | "9E768903BCCBB37F" |
"AA56F67569B384A6_9C5F33356BFCA952_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC#CCCCCCCCCC" | 21 | "9E768903BCCBB37F" |
"E93F6921D644CE84_1C39D55A677850B6_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC(CN)CC2=C(C=CC=C2)F" | 21 | "9E768903BCCBB37F" |
"FE14007A261E0428_EFCF8020CE84C600_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC(CN)CC2=CC(=CC=C2)F" | 21 | "9E768903BCCBB37F" |
"372F21152F1D07D6_37C25C6E8EDAD795_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=C(C=CC(=C2)Cl)OC(F)F" | 21 | "9E768903BCCBB37F" |
"A9C8B3953B75E0DB_98D09157C24AF853_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC(C)(C)NC2=NC=C(C=C2)Br" | 21 | "9E768903BCCBB37F" |
"7381F0F83A1F5B76_7983A25A820A37FE_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC(CC2=CC(=C(C)C=C2)C)N" | 21 | "9E768903BCCBB37F" |
"B76E2228EF08A1C0_58F9731E15F988CD_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=CC(=NC3=C2C=CC=C3)C" | 21 | "9E768903BCCBB37F" |
"C76B6F615D12B3CB_D4E500DF9AF956B3_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC(C(OCC)=O)CC(C)(C)C" | 21 | "9E768903BCCBB37F" |
"59DE96AD164415F3_D49DF7119579FC0E_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC(C)(N)C2=CC(=CC(=C2)Cl)Cl" | 21 | "9E768903BCCBB37F" |
"6E3BA3EE2FD464F5_4008A2D88BD291EB_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CCOCCOC2=CC=CC=C2" | 21 | "9E768903BCCBB37F" |
"7D5A064E91F0B2A6_9AFD0E3820D0A49A_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CCCNC2=CC(=C(C=C2)F)F" | 21 | "9E768903BCCBB37F" |
"3719CBAEC5C53390_A9B14EE1BB0CA1A7_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2(CNCC2)C3=NC=CC=C3" | 21 | "9E768903BCCBB37F" |
"EDD377D1659C19F7_180548AB17520614_6031_DP" | "O(C(=O)C1=C(C=N[NH]1)Br)CC(C2=CC=C(OC)C=C2)CN" | 21 | "9E768903BCCBB37F" |
"4787549D6A1F0450_C0F2833347599077_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC(CN)CC2=CC=C(C=C2)Cl" | 21 | "9E768903BCCBB37F" |
"7AD1696F9C25EC4B_FA48770DBFB98D71_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)C[C@@H]2CC[C@H](C2)C3=CC=CC=C3" | 21 | "9E768903BCCBB37F" |
"00C1A2BBE22C2155_42B7F709D2DCBA17_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC(C)(C)NC2CC[S](=O)(=O)C2" | 21 | "9E768903BCCBB37F" |
"0601C91E73F25AD5_1D2D959DC6B322E5_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2(N)C4CC3CC(CC2C3)C4" | 21 | "9E768903BCCBB37F" |
"EDD377D1659C19F7_48A90139E1C43EA7_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC(C2=CC=C(OC)C=C2)CN" | 21 | "9E768903BCCBB37F" |
"FD5003E8EC151409_7219CBE08497D7E2_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=C(C(=C(C(=C2F)F)F)F)F" | 21 | "9E768903BCCBB37F" |
"FF1744D9FBFE5CB6_9AF40C743FDEAA9C_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2(C(OCC)=O)CCOCC2" | 21 | "9E768903BCCBB37F" |
"E7396BB82FCA451A_CC436F121B319F7A_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2(CC)C(=O)NC(=O)NC2=O" | 21 | "9E768903BCCBB37F" |
"7EBDBF8DF4A0C817_850D37E0BFD47FEA_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC(N)(C2=CC=C[NH]2)C(F)(F)F" | 21 | "9E768903BCCBB37F" |
"2F677E5E7674E5D6_BAE590DDBA9B4270_6031_DP" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2(CCNCC2)NCC3CC3" | 21 | "9E768903BCCBB37F" |
"9207689F3858D71D_4611104CC16C9CFE_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CCC3CCC2=C(C=CC=C2)N3" | 21 | "9E768903BCCBB37F" |
"08F56E5642038892_D28226DC1471E9E0_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=CN=C([NH]2)C3=NC=CC=C3" | 21 | "9E768903BCCBB37F" |
"9FA53B0D4022ADE0_4EE42D2E3065A4D4_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC3CNC2=C(C=CC=C2F)C3" | 21 | "9E768903BCCBB37F" |
"20E88695CEAFBE62_CF9DA2E34852ED7F_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CCOC(CC)C2=CC=CC=C2" | 21 | "9E768903BCCBB37F" |
"08DCC197FFEAD077_A2F4848CB2455C65_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CCNC2=CC=CC(=C2)C(C)C" | 21 | "9E768903BCCBB37F" |
"64E11D87BA516711_9D0ECD605A841A86_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2CCNC3=C2C=CC(=C3)F" | 21 | "9E768903BCCBB37F" |
"700D13CF44ADDF4F_F85CEEAA63D7E773_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC#CCO[Si](C(C)(C)C)(C)C" | 21 | "9E768903BCCBB37F" |
"815E7D09C867CAAA_A02B36819BFD044B_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CCN2C=C(C=CC2=O)[N](=O)=O" | 21 | "9E768903BCCBB37F" |
"F34922A0DD384CCB_A4D81929E0E23099_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=C(C=CC(=C2)OC(F)F)Br" | 21 | "9E768903BCCBB37F" |
"4B6A68D73235E42E_152374103DE411DF_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2(CN)CCC3=C2C=CC=C3" | 21 | "9E768903BCCBB37F" |
"6076ED45BFB81ABE_609C5272D318ED9D_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC3=C2C=CC=CC2=C(C=C3)Cl" | 21 | "9E768903BCCBB37F" |
"CCE7344AECE731AD_F8DF2F9A6DFB3AF8_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=CC3=C(C=C2)OC(F)(F)O3" | 21 | "9E768903BCCBB37F" |
"F5BB7773AF9CE842_819DF3247A7FF8F4_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)C2=C(C)OC3=C(C2=O)C=CC=C3" | 21 | "9E768903BCCBB37F" |
"AD22A3D53838DD76_CAEBDD91CAEDA675_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CCSC3=NC2=C(C=CC=C2)O3" | 21 | "9E768903BCCBB37F" |
"ACE7BD60A62F2465_966D72859F5DB470_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2=C(C=CC(=C2)F)OC(F)F" | 21 | "9E768903BCCBB37F" |
"0451E2AA987EA900_FA34DA2522EB89DC_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CCC3=C2C=CC=CC2=NC=C3" | 21 | "9E768903BCCBB37F" |
"32396399A1505E27_0D55B5337C5E8B40_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC3=C2OC(OC2=CC=C3)(F)F" | 21 | "9E768903BCCBB37F" |
"63A4E38C8DFA7BFC_FA084385C2EC11FE_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)C[C@@H]2C[C@H]2C3=CC=C(OC)C=C3" | 21 | "9E768903BCCBB37F" |
"9C7514D34FC69FDA_77B8112E8D1A8EA9_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC2OC3=C(NC2)C=CC(=C3)F" | 21 | "9E768903BCCBB37F" |
"D695C50BF72519A2_6E9D5A2099D8082B_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)C[C@@H]2CCO[C@H]2C3=C[N](C)N=C3" | 21 | "9E768903BCCBB37F" |
"98FF38A3F9C83D25_9FA3D466E69C818E_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CCC2=NC3=C(C=C2)C=CC=C3" | 21 | "9E768903BCCBB37F" |
"90EA827E198A8906_F807EE7C3A15FF15_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC(NC)C2=C(C(=CC=C2)Cl)Cl" | 21 | "9E768903BCCBB37F" |
"57B4F439083751B1_C7898E8BFDAA60B5_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC3CCN(C2=C[N](C)N=C2)C3" | 21 | "9E768903BCCBB37F" |
"72C7A1246AFDCF4E_359486FA22A46947_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC(C2=CC=C(OCC)C=C2)N" | 21 | "9E768903BCCBB37F" |
"93C56D6B4899587D_9EE88F1130E44F9F_6031_UN" | "O(C(=O)C1=C(C=N[NH]1)Br)CC3=C(C=C2COB(C2=C3)O)F" | 21 | "9E768903BCCBB37F" |
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