product_name stringlengths 43 43 | product_smiles stringlengths 23 83 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
"1AF7AC1253AF93AB_CEAE4A8B2BADC43F_6031_UN" | "O(C(=O)CC1CNCCC1)CC3=CC2=C(C)C=CC=C2[NH]3" | 21 | "C7C39F2BA1295965" |
"695E8D51588E90AB_6B1F436D7962A219_6031_UN" | "O(C(=O)CC1CNCCC1)CCSCC2=CC(=NC=C2)N" | 21 | "C7C39F2BA1295965" |
"604E4CE753CF46F4_524DD52D4C185582_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=CC=C(C=C2)OC(F)F" | 21 | "C7C39F2BA1295965" |
"1821972BAD5AEEB6_DB42BC3C829E1A8E_6031_UN" | "O(C(=O)CC1CNCCC1)CCCCCCCCCCC" | 21 | "C7C39F2BA1295965" |
"D89B6BDF590EAB0E_A692E23DEAD7ADF2_6031_UN" | "O(C(=O)CC1CNCCC1)CC3=CC(=C2OCOC2=C3)Br" | 21 | "C7C39F2BA1295965" |
"331375259D1D161B_8D27E2F248F6944D_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=NC(=NO2)C3=CSC=C3" | 21 | "C7C39F2BA1295965" |
"BBD180F8FBFB105B_B065A74C6CEE96CA_6031_UN" | "O(C(=O)CC1CNCCC1)CCNCCC2=CC=CC=C2" | 21 | "C7C39F2BA1295965" |
"8CE03C610871E9EC_BE03587088FE816D_6031_UN" | "O(C(=O)CC1CNCCC1)CCC(N)C2=CC=C(C=C2)F" | 21 | "C7C39F2BA1295965" |
"FABA6B08C29CA167_73090826CD1A58BB_6031_UN" | "O(C(=O)CC1CNCCC1)CC2CCCC3=C2C=CC=C3" | 21 | "C7C39F2BA1295965" |
"17C41C7B68E637F5_125938C9D866A919_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=CN=C(O2)C3=CC=CO3" | 21 | "C7C39F2BA1295965" |
"73AB14D47E60AFA8_F636F21B8425894C_6031_UN" | "O(C(=O)CC1CNCCC1)CCN2CCC(CNC)CC2" | 21 | "C7C39F2BA1295965" |
"19D2ED70176537E1_67DFEA81DCC72CCD_6031_UN" | "O(C(=O)CC1CNCCC1)CC3CC2=C(C=CC(=C2)Br)O3" | 21 | "C7C39F2BA1295965" |
"2E7BBCCB09ADB309_CE91E65E4A8DC04E_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=NC3=C(C=C2)C=CC=C3" | 21 | "C7C39F2BA1295965" |
"F2741F7CD3E99CCA_F79303938AD0566E_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=CC=C(CN(C)C)C=C2" | 21 | "C7C39F2BA1295965" |
"D3C325A875378036_D25DD8EEE76E9EC3_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=CC=C(C=C2)SC(F)F" | 21 | "C7C39F2BA1295965" |
"FE713EF0D56D2FB0_7D81563E517EA71A_6031_UN" | "O(C(=O)CC1CNCCC1)CC3CNC2=C(C=CC=C2)C3" | 21 | "C7C39F2BA1295965" |
"8B85429692FD661F_8587FA21B8DE9FA2_6031_UN" | "O(C(=O)CC1CNCCC1)CC(CCC)N2CCNCC2" | 21 | "C7C39F2BA1295965" |
"E6CBE049CE0A5008_5E9BB3E82DD1BCB0_6031_UN" | "O(C(=O)CC1CNCCC1)CCCOC2=CC=C(C=C2)Br" | 21 | "C7C39F2BA1295965" |
"CFD95F3512A2DE7B_5E28C6CFC44D83AF_6031_UN" | "O(C(=O)CC1CNCCC1)CC3=CC2=C(C=CC=C2Cl)[NH]3" | 21 | "C7C39F2BA1295965" |
"0AB9AC7441F981B0_CD655BFAE9548C2C_6031_DP" | "O(C(=O)CC1CNCCC1)CC2CCCN2C(C(O)=O)=O" | 21 | "C7C39F2BA1295965" |
"434C74EB96B3A697_28A2F1674419758E_6031_UN" | "O(C(=O)CC1CNCCC1)CCCOC2=CC(=CC=C2)Br" | 21 | "C7C39F2BA1295965" |
"E43B55D6CB4C2064_F9E90DF84D6BE07D_6031_UN" | "O(C(=O)CC1CNCCC1)CC2OC3=C(NC2)C=CC=C3" | 21 | "C7C39F2BA1295965" |
"EA7AA85813F203BA_CBD9F35518C44745_6031_UN" | "O(C(=O)CC1CNCCC1)CCOC2=C(CN)C=CC=C2" | 21 | "C7C39F2BA1295965" |
"19EA97827E827820_B8734AC2837DCC63_6031_UN" | "O(C(=O)CC1CNCCC1)CC(C2=CC=C(OC)C=C2)C" | 21 | "C7C39F2BA1295965" |
"883B10662B9C3B13_AE8AA13F510F2583_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=CC=C(C(CC)C)C=C2" | 21 | "C7C39F2BA1295965" |
"96F15466073F8B50_C945E6D55600545C_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=CC=C(C=C2)OCC#N" | 21 | "C7C39F2BA1295965" |
"4509462E894FDD27_D80D20F3E7D0C041_6031_UN" | "O(C(=O)CC1CNCCC1)CC(NC)C2=CC(=CC=C2)Br" | 21 | "C7C39F2BA1295965" |
"DC43F5B02F7A45D6_70CAE20864833DBB_6031_UN" | "O(C(=O)CC1CNCCC1)CCOC(=O)C2=CC=CC=C2" | 21 | "C7C39F2BA1295965" |
"02C816390EB16209_3D1204A42E226852_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=CC(=C(C=C2)[N](=O)=O)Cl" | 21 | "C7C39F2BA1295965" |
"E40A60387E2013B6_AFC823DAF201702B_6031_UN" | "O(C(=O)CC1CNCCC1)CC(C2=CC=C(CC)C=C2)N" | 21 | "C7C39F2BA1295965" |
"63BD73D6F2A95016_16966C606558B9D1_6031_UN" | "O(C(=O)CC1CNCCC1)CC(C)(CN)CC2=CC=CS2" | 21 | "C7C39F2BA1295965" |
"228DC0FBFD79AFB3_02874F29B7CD669F_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=C(C)N=C3[N]2N=C(C)S3" | 21 | "C7C39F2BA1295965" |
"E098FE522DC22110_E8C52A3B04D79DB9_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=C(C=C(C=C2)[N](=O)=O)Cl" | 21 | "C7C39F2BA1295965" |
"54E4F163F9BD535B_AAA476E128A8A25E_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=NN=C3C=C(Cl)N=C[N]23" | 21 | "C7C39F2BA1295965" |
"6FC0DCB2A303EEFB_1FECA6D262147374_6031_UN" | "O(C(=O)CC1CNCCC1)CCCC2=CC(=C(C=C2)Cl)Cl" | 21 | "C7C39F2BA1295965" |
"E3C56D16A8886D43_4DFF43111368968F_6031_UN" | "O(C(=O)CC1CNCCC1)CC3COC2=C(C=CC=C2)O3" | 21 | "C7C39F2BA1295965" |
"E6E931B70A30EB83_9CEBC86E00692CF6_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=CC(=C(C=C2)[N](=O)=O)C" | 21 | "C7C39F2BA1295965" |
"DFBAC22050AAB6E4_EA4BD25496EFEAF8_6031_UN" | "O(C(=O)CC1CNCCC1)CCC(N)C2=C(C=CC=C2)Br" | 21 | "C7C39F2BA1295965" |
"988F08E99C66718E_CFAC88E2247B8EB9_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=CC=C(SCCC)C=C2" | 21 | "C7C39F2BA1295965" |
"3B1661ADAA81ACD5_C04564F72E82CF18_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=CC=CC(=N2)C(OC)=O" | 21 | "C7C39F2BA1295965" |
"8149980029303993_0DD6A044C5B698D9_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=NN=C([N]2C)C3CCC3" | 21 | "C7C39F2BA1295965" |
"DB61F5E89E909782_4CEA09BDB2D55883_6031_UN" | "O(C(=O)CC1CNCCC1)CC3=NC2=C(C=CC(=C2)Br)[NH]3" | 21 | "C7C39F2BA1295965" |
"2AD61542F785E7AF_78C4D678B04B2A4F_6031_UN" | "O(C(=O)CC1CNCCC1)CCCN2CCCCCCC2" | 21 | "C7C39F2BA1295965" |
"C9C68AE4AB1D3ACB_642DF88DCADA230B_6031_UN" | "O(C(=O)CC1CNCCC1)CC3=C2OCCC2=CC(=C3)Cl" | 21 | "C7C39F2BA1295965" |
"23BF392F3E64AA95_297F89EEF0637307_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=CC=C(SC(C)C)C=C2" | 21 | "C7C39F2BA1295965" |
"5F75F7AAAB101508_FE94E72D02E54F1F_6031_UN" | "O(C(=O)CC1CNCCC1)CC2CCC3(CC2)OCCO3" | 21 | "C7C39F2BA1295965" |
"F1A9BF8DC51A5356_20BEEB6B51C1A8A3_6031_UN" | "O(C(=O)CC1CNCCC1)CC2CCOC3=C2C=CC=C3" | 21 | "C7C39F2BA1295965" |
"520BC50302566ABE_906C65796444F9CD_6031_UN" | "O(C(=O)CC1CNCCC1)CCOC2=C(C)C=C(C=C2)N" | 21 | "C7C39F2BA1295965" |
"95C4205401369458_FC14F071C1B5195C_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=C(C=CC=N2)C(F)(F)F" | 21 | "C7C39F2BA1295965" |
"D01A36057594F1E4_F2F4A8D676E019A6_6031_UN" | "O(C(=O)CC1CNCCC1)CCCSCC2=CC=CC=C2" | 21 | "C7C39F2BA1295965" |
"C60BD7892C721EFB_2DDB6E53F38A522E_6031_UN" | "O(C(=O)CC1CNCCC1)CCC2=CC=C(C=C2)[N](=O)=O" | 21 | "C7C39F2BA1295965" |
"016E9667437D1CD3_9EA0A4D8A8EA453B_6031_UN" | "O(C(=O)CC1CNCCC1)CCN(C)C2=CC=C(C=C2)N" | 21 | "C7C39F2BA1295965" |
"706F214B6CB9800C_6D8A045B66672171_6031_UN" | "O(C(=O)CC1CNCCC1)CCOC2CCCCC2CC" | 21 | "C7C39F2BA1295965" |
"9BA6CF2EFC912280_F08BAC30078A3633_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=C(C)OC3=C2C=CC=C3" | 21 | "C7C39F2BA1295965" |
"20445C913372F196_3AA2B6E6871A34B1_6031_UN" | "O(C(=O)CC1CNCCC1)CCCC2=CN=CC(=C2)OC" | 21 | "C7C39F2BA1295965" |
"E67A5C8EC6FEC378_8D3436580E622B7B_6031_UN" | "O(C(=O)CC1CNCCC1)CCN2C(NC(C)(C)C2=O)=O" | 21 | "C7C39F2BA1295965" |
"8248F2A319EF2A18_30993E635ED5FA41_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=C(OC(C)C)C=CC=C2" | 21 | "C7C39F2BA1295965" |
"AC87A302F8AF17CB_505BADB9D99B375C_6031_UN" | "O(C(=O)CC1CNCCC1)CC2(CC(OCC)C2(C)C)N" | 21 | "C7C39F2BA1295965" |
"46CD3F617E8D2043_224494EEC0FA8210_6031_UN" | "O(C(=O)CC1CNCCC1)CC3=C2C=CC=NC2=CC=C3" | 21 | "C7C39F2BA1295965" |
"E5702DA632C6D97B_D30ACFA92F061569_6031_UN" | "O(C(=O)CC1CNCCC1)CC(C)NC2CCN(C)CC2" | 21 | "C7C39F2BA1295965" |
"95CAAD174FCA433B_287332E7538F19CE_6031_UN" | "O(C(=O)CC1CNCCC1)CCNC2(CCCCC2)C#N" | 21 | "C7C39F2BA1295965" |
"6C4AEFE9AB401E76_E6A9B18634259959_6031_UN" | "O(C(=O)CC1CNCCC1)CC(NC)(C)C2=CC=CC=C2" | 21 | "C7C39F2BA1295965" |
"202C93D96484A2D1_B89CC69F1F2E31D4_6031_UN" | "O(C(=O)CC1CNCCC1)CC(NCC)C2=CC=CC=C2" | 21 | "C7C39F2BA1295965" |
"0CD20B49C88743B8_4EBF5C2450EBD08E_6031_UN" | "O(C(=O)CC1CNCCC1)CC(CC2=CC=C(C)C=C2)N" | 21 | "C7C39F2BA1295965" |
"B5E8679FA64A33DB_ED0F2680AB671F4C_6031_UN" | "O(C(=O)CC1CNCCC1)CCCNCC2=NC=CC=C2" | 21 | "C7C39F2BA1295965" |
"D34F19CC5765E8E5_2338AED46F8EAD51_6031_UN" | "O(C(=O)CC1CNCCC1)CCNC2CCCCCCC2" | 21 | "C7C39F2BA1295965" |
"AD02700F3A3020F3_8FA58D8861BB2971_6031_UN" | "O(C(=O)CC1CNCCC1)CCNCC2=CC=C(C=C2)Cl" | 21 | "C7C39F2BA1295965" |
"42815B4675DADCAF_2141A45AA50D2026_6031_UN" | "O(C(=O)CC1CNCCC1)CC3=NC2=C(N=C(C=C2)Cl)[NH]3" | 21 | "C7C39F2BA1295965" |
"C9DEB48E5F6FEE85_A5F886AF9E106F99_6031_UN" | "O(C(=O)CC1CNCCC1)CC(CC2=C(C)C=CC=C2)N" | 21 | "C7C39F2BA1295965" |
"133270C4A92E8DC3_DE75ED3064FC9291_6031_UN" | "O(C(=O)CC1CNCCC1)CCOCC(F)(F)C(F)(F)F" | 21 | "C7C39F2BA1295965" |
"39B89E4ECB91AE5C_5687B062ACF35A38_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=CC=C(C=C2)CCC#C" | 21 | "C7C39F2BA1295965" |
"63E84DBD1015409B_EE2627CF88A90D91_6031_UN" | "O(C(=O)CC1CNCCC1)C[C@H](C)OC2=CC=C(C=C2)Cl" | 21 | "C7C39F2BA1295965" |
"0C8EC82ECBBD646E_6FEBBD49260E204F_6031_UN" | "O(C(=O)CC1CNCCC1)CCNCC2=CC(=CC=C2)F" | 21 | "C7C39F2BA1295965" |
"329062111B329C5E_103A29A09EB81EE4_6031_UN" | "O(C(=O)CC1CNCCC1)CCNC2CCC(CC)CC2" | 21 | "C7C39F2BA1295965" |
"1F9DCE32CA08EA60_20AC37B018CEC5F4_6031_UN" | "O(C(=O)CC1CNCCC1)CCC2=CC(=C(C=C2)N)OC" | 21 | "C7C39F2BA1295965" |
"F11076CD85C14E48_49942693E51E54B0_6031_UN" | "O(C(=O)CC1CNCCC1)CCNC(C)C2CCCCC2" | 21 | "C7C39F2BA1295965" |
"BDE99A49F5AB9081_8B0022E1D4D0AC0C_6031_UN" | "O(C(=O)CC1CNCCC1)CC(CN)CC2CCOCC2" | 21 | "C7C39F2BA1295965" |
"0A6B4BBD63A3A0AB_9F40091EAF8458B7_6031_UN" | "O(C(=O)CC1CNCCC1)CCSCCCCCCCC" | 21 | "C7C39F2BA1295965" |
"076FBB7E9F6961B8_71849A5B6F67A9CE_6031_UN" | "O(C(=O)CC1CNCCC1)CC2CCC(CC2)OCC#C" | 21 | "C7C39F2BA1295965" |
"A80FD5C04D54D318_D70ED3EABFCAAABC_6031_UN" | "O(C(=O)CC1CNCCC1)CC(N)CC2=CC=C(C=C2)F" | 21 | "C7C39F2BA1295965" |
"BB27C0EA76A330B7_3FDBB5779C864D0B_6031_UN" | "O(C(=O)CC1CNCCC1)CCN(C)CC2=CC=CC=C2" | 21 | "C7C39F2BA1295965" |
"25A99E955DB5B2F4_FE459D06F214F114_6031_UN" | "O(C(=O)CC1CNCCC1)CC(CN)CC2CCCCC2" | 21 | "C7C39F2BA1295965" |
"CB78A30A321A2EF0_E51B13150CCF6622_6031_UN" | "O(C(=O)CC1CNCCC1)CC(CN)CC2=CN=CC=C2" | 21 | "C7C39F2BA1295965" |
"7DD2B6BDE31EC487_552C65B7BB1943B9_6031_UN" | "O(C(=O)CC1CNCCC1)CCNCC2=CC(=CC=C2)Br" | 21 | "C7C39F2BA1295965" |
"E4181EC19C68C9C1_C862BE8462F18F53_6031_UN" | "O(C(=O)CC1CNCCC1)CC3CCC2=C(C=CC=C2)C3" | 21 | "C7C39F2BA1295965" |
"51D2BAD429B77113_EB755BC5CF88C717_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=NC=C(C(C)(C)C)C=C2" | 21 | "C7C39F2BA1295965" |
"AF2B54C5B6BF8975_CA62179D4584C82C_6031_UN" | "O(C(=O)CC1CNCCC1)CCSC2=CC(=C(C=C2)N)C" | 21 | "C7C39F2BA1295965" |
"17F4C9D352504D90_D450862DC2BF5F6B_6031_UN" | "O(C(=O)CC1CNCCC1)CC3=NC2=C(C=C(C=C2)Br)S3" | 21 | "C7C39F2BA1295965" |
"D938BD663F137266_ED60616BF203A8E0_6031_UN" | "O(C(=O)CC1CNCCC1)CCOC2=CC(=CC(=C2)C)N" | 21 | "C7C39F2BA1295965" |
"2FD2E0CE671A2021_4D9F4F72F6BC577F_6031_DP" | "O(C(=O)CC1CNCCC1)CC(CN)CC2=CC=NC=C2" | 21 | "C7C39F2BA1295965" |
"975F26E9CB2AAE84_309FF5D86DBFAA75_6031_UN" | "O(C(=O)CC1CNCCC1)CC3=CC2=C(N=C(C)S2)C=C3" | 21 | "C7C39F2BA1295965" |
"A6C35E38A71E7F74_32B062CD327109AC_6031_UN" | "O(C(=O)CC1CNCCC1)CC=CC2=CC=C(CC)C=C2" | 21 | "C7C39F2BA1295965" |
"725F8208FB63AE47_87BA40617E6813B8_6031_UN" | "O(C(=O)CC1CNCCC1)CCNCC2=CC=CC(=C2)C" | 21 | "C7C39F2BA1295965" |
"B215A595B53A2E01_8711D0D1DF4C6AFE_6031_UN" | "O(C(=O)CC1CNCCC1)CC[N]2C=C(C(OC)=O)N=N2" | 21 | "C7C39F2BA1295965" |
"19B2395DCABC26AC_664DD4657E79B360_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=CN=C(C(C)(C)C)C=C2" | 21 | "C7C39F2BA1295965" |
"B8E56BC97989FBFB_4E4FDDFB7ECD5CBC_6031_UN" | "O(C(=O)CC1CNCCC1)CC2=C[NH]C3=C2C(=CC=C3)F" | 21 | "C7C39F2BA1295965" |
"89A38F7A7FC93050_44BE38D82BE7F88D_6031_UN" | "O(C(=O)CC1CNCCC1)CCNCC2=C(N=CC=C2)Cl" | 21 | "C7C39F2BA1295965" |
"9CE9FD788BCCF5A7_A0C094F3F6176FF4_6031_UN" | "O(C(=O)CC1CNCCC1)CC(N)C2=C(C=CC=C2Cl)Cl" | 21 | "C7C39F2BA1295965" |
"908051FFE57B831E_576654AFE2012D9C_6031_UN" | "O(C(=O)CC1CNCCC1)CC(N)CC2=CC=C(C=C2)I" | 21 | "C7C39F2BA1295965" |
"E9DAB45333DC34FD_3F901DCC34FE8045_6031_UN" | "O(C(=O)CC1CNCCC1)CCCOCC2=CC=CC=C2" | 21 | "C7C39F2BA1295965" |
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