diff --git "a/data/85.csv" "b/data/85.csv" --- "a/data/85.csv" +++ "b/data/85.csv" @@ -1,66333 +1,64398 @@ product_name,product_smiles,heavy_atoms,r1_hashisy -"""BBE4DFEF1FB6DFC2_217362A3AFFF8C2E_7022_UN""","""C2(=CC1=C(C=CC=N1)S2)NC3=CC=N[N]3CC4=CC=CO4""",21,"""9D0BEC8EA59EF4BB""" -"""5BFC626F7E89985D_D3900E4998860DFB_7022_UN""","""C2(=CC1=C(C=CC=N1)S2)NC3=C(C(OCC)=O)C(=NO3)C""",21,"""9D0BEC8EA59EF4BB""" -"""9B4B4FAE330C540A_5ABB8A059E5AC9D0_7022_UN""","""C2(=CC1=C(C=CC=N1)S2)OCC3=C(C4=C(S3)C=CC=C4)Cl""",21,"""9D0BEC8EA59EF4BB""" -"""EACCC92D2044F7E1_701B4673E0CD1138_7022_UN""","""C2(=CC1=C(C=CC=N1)S2)NC3=CC(=NO3)C4=CC=CC=C4""",21,"""9D0BEC8EA59EF4BB""" -"""B37D680160F1E138_E27C043196AF8E3B_7022_UN""","""C2(=CC1=C(C=CC=N1)S2)NC3=N[N](C=C3)C4=CC=CC=C4""",21,"""9D0BEC8EA59EF4BB""" -"""21CF5BFBC2E6FB98_7B709939898B99DA_7022_UN""","""C2(=CC1=C(C=CC=N1)S2)NC3=CC=C(C=C3)[N]4C=CC=N4""",21,"""9D0BEC8EA59EF4BB""" -"""C840F45B18068EFF_7390C429F71D2A1D_7022_UN""","""C2(=CC1=C(C=CC=N1)S2)NC3=CC=C(CC(OC)=O)C=C3""",21,"""9D0BEC8EA59EF4BB""" -"""D4D694FDCDF1012D_7B4DCC6C10AF89BF_7022_UN""","""C2(=CC1=C(C=CC=N1)S2)NCC(N(CC)CC)CC(C)C""",21,"""9D0BEC8EA59EF4BB""" -"""EF9A4B782F60E42E_DAA5BF46FA0C9523_7022_UN""","""C2(=CC1=C(C=CC=N1)S2)NC3=CSC(=N3)N4CCCCC4""",21,"""9D0BEC8EA59EF4BB""" -"""E6FCCD97263F9D45_8CAFAD7E4EE57D24_7022_UN""","""C2(=CC1=C(C=CC=N1)S2)NC4(C3=NOC(=N3)C)CCCC4""",21,"""9D0BEC8EA59EF4BB""" -"""DFF05F0CC130C7A8_28900A2D9FE52C36_7022_UN""","""C2(=CC1=C(C=CC=N1)S2)OC3=CC4=C(C=C3)C(=O)CCC4""",21,"""9D0BEC8EA59EF4BB""" -"""7D1C6B91ADFD8EA8_11BFF5BDC2EB824F_7022_UN""","""C2(=CC1=C(C=CC=N1)S2)OC3=C(C=CC(=C3)C(F)(F)F)Cl""",21,"""9D0BEC8EA59EF4BB""" -"""6A0AAAEAC4D8EAAD_1AE1B015CFE9C70C_7022_UN""","""C2(=CC1=C(C=CC=N1)S2)NC(C3=CC=C(OCC)C=C3)=S""",21,"""9D0BEC8EA59EF4BB""" -"""1B03FEB3ADFBD2E9_6852A07A0F41125A_7022_UN""","""C2(=CC1=C(C=CC=N1)S2)NC3=C(C=C(C4=C3N=[S]=N4)Cl)Cl""",21,"""9D0BEC8EA59EF4BB""" -"""D19731FE8E5C8931_47386334245B97F3_7022_UN""","""C2(=CC1=C(C=CC=N1)S2)NC4=C(N=C3C=CC=CC3=N4)Cl""",21,"""9D0BEC8EA59EF4BB""" -"""D28A1A57E43CE0B6_24FAAEB26218A937_7022_UN""","""C2(=CC1=C(C=CC=N1)S2)OCC3=C(N(C)C)C=C(C=C3)Br""",21,"""9D0BEC8EA59EF4BB""" -"""00D3B59B2D500D73_F20CA5A96313846F_7022_UN""","""C2(=CC1=C(C=CC=N1)S2)NC3=C(N=CC=C3)[N]4C=NC=N4""",21,"""9D0BEC8EA59EF4BB""" -"""C940D2D1826131AB_8AB42D6860F1A817_7022_UN""","""C2(=CC1=C(C=CC=N1)S2)NCCCC3=CC=C(OC)C=C3""",21,"""9D0BEC8EA59EF4BB""" -"""91EFFBD39FC95D0C_3285F48926F3A860_7022_UN""","""C2(=CC1=C(C=CC=N1)S2)OC4=C3C=CC=CC3=C(C=C4)Cl""",21,"""9D0BEC8EA59EF4BB""" -"""6148A7842097ADB3_CCF4E483D76A8982_7022_UN""","""C2(=CC1=C(C=CC=N1)S2)NC4=NC3=C(C=C(C=C3F)F)S4""",21,"""9D0BEC8EA59EF4BB""" 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-"""4D3319917B2E3E7D_335630819C943E76_7022_UN""","""CC1=C(C=C(C(=C1)NCCN2CC=C(C)CC2)Cl)C3CC3""",21,"""24D77D1208D45936""" -"""899485145CC682F1_CEDAA3E1C1C2E284_7022_UN""","""CC1=C(C=C(C(=C1)NC2=NC(=CS2)C(=O)CCl)Cl)C3CC3""",21,"""24D77D1208D45936""" -"""1B600CECE8C50F1C_07E62873C2A46CAC_7022_DP""","""CC1=C(C=C(C(=C1)NC2=CC(=C(O)C(=C2)F)F)Cl)C3CC3""",21,"""24D77D1208D45936""" -"""5847DCC7862E4174_307E2F5099BDD59B_7022_UN""","""CC1=C(C=C(C(=C1)NC2CCC(CC2)C(F)F)Cl)C3CC3""",21,"""24D77D1208D45936""" -"""0F5F0E113B213FE1_95FC4FF81916505B_7022_UN""","""CC1=C(C=C(C(=C1)NCC2(CN(C)CCC2)C)Cl)C3CC3""",21,"""24D77D1208D45936""" -"""526FC573DEE32870_D754DE8407C94BCC_7022_UN""","""CC1=C(C=C(C(=C1)NC3=NN=C2CCCC2=C3)Cl)C4CC4""",21,"""24D77D1208D45936""" -"""B68B3FA4F83D7B4F_E85BB44E51A3AE0D_7022_UN""","""CC1=C(C=C(C(=C1)NC2(C)CCOC2C3CC3)Cl)C4CC4""",21,"""24D77D1208D45936""" -"""B445480A30B18DCD_0CF4543151117AF2_7022_UN""","""CC1=C(C=C(C(=C1)NC2=C(CSC)C=CC=C2)Cl)C3CC3""",21,"""24D77D1208D45936""" -"""556C103A5FA8608A_3DB09A9E3DBD77A4_7022_UN""","""CC1=C(C=C(C(=C1)NCC2(OC)CCCCC2)Cl)C3CC3""",21,"""24D77D1208D45936""" -"""EF48BAC8F7B2F92D_E4B2CC1BFFB3BDE7_7022_UN""","""CC1=C(C=C(C(=C1)NC(=O)C2=CC(=CC=C2)Cl)Cl)C3CC3""",21,"""24D77D1208D45936""" -"""4769AA099C1A59E3_3AD2A08002377518_7022_UN""","""CC1=C(C=C(C(=C1)N3C(=O)N2C=CC=CC2=N3)Cl)C4CC4""",21,"""24D77D1208D45936""" -"""8C767EC769AF9012_324F0DEC6D33A693_7022_UN""","""CC1=C(C=C(C(=C1)NC2=CC=C(C(C)=O)C=C2)Cl)C3CC3""",21,"""24D77D1208D45936""" -"""42FEA374E6D78CB5_88DD50679A95B595_7022_UN""","""CC1=C(C=C(C(=C1)NC2=C(N=C(CCC)S2)C)Cl)C3CC3""",21,"""24D77D1208D45936""" -"""89BD94F8E2F5D6FB_2C0FBCBEF39FFF29_7022_UN""","""CC1=C(C=C(C(=C1)OCC2=NC(=NO2)N(C)C)Cl)C3CC3""",21,"""24D77D1208D45936""" -"""52660692A935A30E_FCE8770BB94F39CC_7022_UN""","""CC1=C(C=C(C(=C1)NC2=NC(=NC(=C2)Br)CC)Cl)C3CC3""",21,"""24D77D1208D45936""" -"""23E667C3B5CE7764_204544193D589942_7022_UN""","""CC1=C(C=C(C(=C1)NC2=C(OC)C=CC(=C2)Cl)Cl)C3CC3""",21,"""24D77D1208D45936""" -"""E4ED7662E4E50A7D_5CADE35D42815320_7022_UN""","""CC1=C(C=C(C(=C1)OC2=C(C=C(C=C2Br)Br)Br)Cl)C3CC3""",21,"""24D77D1208D45936""" -"""450741E25683A54A_3DA1DE6A903F7C91_7022_UN""","""CC1=C(C=C(C(=C1)NC2=NC=C(C=C2)[N](=O)=O)Cl)C3CC3""",21,"""24D77D1208D45936""" -"""D8F1B6891C98913F_2945033B7958736E_7022_UN""","""CC1=C(C=C(C(=C1)NC(=O)C2=CC=C(C=C2)Br)Cl)C3CC3""",21,"""24D77D1208D45936""" -"""7C41DF178570B85A_78457B0AC736EC59_7022_UN""","""CC1=C(C=C(C(=C1)NCCCCC[S](C)(=O)=O)Cl)C2CC2""",21,"""24D77D1208D45936""" -"""386CD8BB278B7080_DDA4ED29106F66F5_7022_UN""","""CC1=C(C=C(C(=C1)NCC2=NC(=NO2)N(C)C)Cl)C3CC3""",21,"""24D77D1208D45936""" -"""C4EC331CE05F391C_ABF16FB1D7C8DE85_7022_UN""","""CC1=C(C=C(C(=C1)NC2=C(C=CC(=C2Cl)C)Cl)Cl)C3CC3""",21,"""24D77D1208D45936""" -"""5BDB33FCA2950D52_D7555DAD906579BE_7022_UN""","""CC1=C(C=C(C(=C1)NC2=C(C=C(C=C2Br)Br)Br)Cl)C3CC3""",21,"""24D77D1208D45936""" -"""98B47F00DF9FFC45_7129713F18AC75C0_7022_UN""","""CC1=C(C=C(C(=C1)NCC2CN([S](C)(=O)=O)C2)Cl)C3CC3""",21,"""24D77D1208D45936""" -"""CBB92B91D0A48E24_F58BC320A86E6BCC_7022_UN""","""CC1=C(C=C(C(=C1)NC2=C(C=CC(=C2)Br)C#N)Cl)C3CC3""",21,"""24D77D1208D45936""" -"""22C5A6900308B615_C88D28F2AB1905CB_7022_UN""","""CC1=C(C=C(C(=C1)O[C@H]2CCN(CC(F)F)C2)Cl)C3CC3""",21,"""24D77D1208D45936""" -"""69FA5CB63FCB7713_8DF949C41560D8D0_7022_UN""","""CC1=C(C=C(C(=C1)OC(C)CCCC(F)(F)F)Cl)C2CC2""",21,"""24D77D1208D45936""" -"""0EEA0BD5CC86069C_4D47F8953FEE1735_7022_UN""","""CC1=C(C=C(C(=C1)NC2=C(C)C=C(C(=C2)Br)C)Cl)C3CC3""",21,"""24D77D1208D45936""" -"""7A7C84B923679135_BBF4AE9E4CA14171_7022_UN""","""CC1=C(C=C(C(=C1)NC2=CC=CC(=C2F)OC)Cl)C3CC3""",21,"""24D77D1208D45936""" -"""8B51F454A0364567_5D8782A68FDEEDCA_7022_UN""","""CC1=C(C=C(C(=C1)OCCC[S](N(C)C)(=O)=O)Cl)C2CC2""",21,"""24D77D1208D45936""" -"""C7884FE8E7323E0A_335A8D29A67D9AF2_7022_UN""","""CC1=C(C=C(C(=C1)OC2=C(C)C=C(C(=C2)Br)C)Cl)C3CC3""",21,"""24D77D1208D45936""" -"""6B9FE434C63C6480_98E9D0AF9357E86D_7022_UN""","""CC1=C(C=C(C(=C1)NC3=C[N]2N=CN=C2C=C3)Cl)C4CC4""",21,"""24D77D1208D45936""" -"""F5B12730CA053F8D_E3E3757D3C69FDAC_7022_UN""","""CC1=C(C=C(C(=C1)NC2=C(C(=CC=C2)F)C#N)Cl)C3CC3""",21,"""24D77D1208D45936""" -"""821D86439FF929E2_098916B0B00FB8C5_7022_UN""","""CC1=C(C=C(C(=C1)NC(=O)C2=CC=C(C=C2)F)Cl)C3CC3""",21,"""24D77D1208D45936""" -"""B21826FB6521DB35_E4912C7A718F6E7B_7022_UN""","""CC1=C(C=C(C(=C1)NC(=O)C2=C(C=CC=C2)F)Cl)C3CC3""",21,"""24D77D1208D45936""" -"""1A563E05FF96906F_20813A19998059F1_7022_UN""","""CC1=C(C=C(C(=C1)NC2=CC(=C(OC)C=C2)Cl)Cl)C3CC3""",21,"""24D77D1208D45936""" -"""48DB25029A77F7E8_04739035A10EA409_7022_UN""","""CC1=C(C=C(C(=C1)OCC2=C(C=C(C=C2)Cl)Br)Cl)C3CC3""",21,"""24D77D1208D45936""" -"""07FF3832A99D7BF9_D63333575E8131DF_7022_UN""","""CC1=C(C=C(C(=C1)NC2=CC(=CC=C2)[N](=O)=O)Cl)C3CC3""",21,"""24D77D1208D45936""" -"""77C0FA68FC836FBF_335A56F40FE23565_7022_UN""","""CC1=C(C=C(C(=C1)NC2=C(OC)C=CC=C2F)Cl)C3CC3""",21,"""24D77D1208D45936""" -"""9F980E5E6A3A5C24_1DD67730F11F37D4_7022_UN""","""CC1=C(C=C(C(=C1)NC(CCCN(C)C)=NO)Cl)C2CC2""",21,"""24D77D1208D45936""" -"""5B075B8546935C74_ED9FACD5E7247B96_7022_UN""","""CC1=C(C=C(C(=C1)NC2=C(C)C=C(C(=C2)F)Br)Cl)C3CC3""",21,"""24D77D1208D45936""" -"""DED0D63E6ED67E46_354F64044E8B40DD_7022_UN""","""CC1=C(C=C(C(=C1)OC3CCC2CCCC2C3)Cl)C4CC4""",21,"""24D77D1208D45936""" -"""BA40274B3E8B0F22_51FB2E22B2A8E819_7022_UN""","""CC1=C(C=C(C(=C1)NC2=CC3=C(C=C2)CCO3)Cl)C4CC4""",21,"""24D77D1208D45936""" 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-"""BCF82C32B6E35D01_289F0520E92CCD5A_7022_UN""","""CC1=C(C=C(C(=C1)OC(CC(OCC)=O)CCl)Cl)C2CC2""",21,"""24D77D1208D45936""" -"""A8CB7ED8D4740E66_B46471CFF28EDB8A_7022_UN""","""CC1=C(C=C(C(=C1)NC2=C(N(C)C)N=CC=C2)Cl)C3CC3""",21,"""24D77D1208D45936""" -"""BF78F0B2D052E6AD_E27AC3E545C1FD3B_7022_UN""","""CC1=C(C=C(C(=C1)NCC2[S](CCCC2)(=O)=O)Cl)C3CC3""",21,"""24D77D1208D45936""" -"""82A9D9700826307D_FCCBD7AF3DCAFCFC_7022_UN""","""CC1=C(C=C(C(=C1)NC(C(C)C)C2=CC=CS2)Cl)C3CC3""",21,"""24D77D1208D45936""" -"""55FF2B0A66357075_4E088A2E13EC3862_7022_UN""","""CC1=C(C=C(C(=C1)NC2=C(C=C(OC)C=C2)Cl)Cl)C3CC3""",21,"""24D77D1208D45936""" -"""61F06263387F7C5D_87C6AA4C44DA22EC_7022_UN""","""CC1=C(C=C(C(=C1)NC(C)CCN2CCCC2)Cl)C3CC3""",21,"""24D77D1208D45936""" -"""3ECD1BFF381CB6E9_CD2D2845397764AE_7022_UN""","""CC1=C(C=C(C(=C1)NCC2CCCCN2CC)Cl)C3CC3""",21,"""24D77D1208D45936""" -"""B5AECC09BA9738A6_1583BE0503692178_7022_UN""","""CC1=C(C=C(C(=C1)NC2CCCC2CCCC)Cl)C3CC3""",21,"""24D77D1208D45936""" -"""7E4E1686FC64D991_9BB4FE19AAEAE8C7_7022_UN""","""CC1=C(C=C(C(=C1)OC2COC3=C2C=CC=C3)Cl)C4CC4""",21,"""24D77D1208D45936""" -"""7776016FCFB9A0B4_0C93FA76B19300BC_7022_UN""","""CC1=C(C=C(C(=C1)OCC2(COC)CCCO2)Cl)C3CC3""",21,"""24D77D1208D45936""" -"""FF2879892C9873D7_455B36C347C32768_7022_UN""","""CC1=C(C=C(C(=C1)SC2=CC(=C(C(=C2)Br)Br)Br)Cl)C3CC3""",21,"""24D77D1208D45936""" -"""8B9C300805B74E93_A7155D325BD6A5FD_7022_UN""","""CC1=C(C=C(C(=C1)OC2=CC3=C(C=C2)N=CO3)Cl)C4CC4""",21,"""24D77D1208D45936""" -"""50578BD7D2AE7068_6BE2FC2F505B43C6_7022_UN""","""CC1=C(C=C(C(=C1)OC(C(C)(C)C)C(F)(F)F)Cl)C2CC2""",21,"""24D77D1208D45936""" -"""95ED3FFBBF3FEE11_2A780F0DB4215909_7022_UN""","""CC1=C(C=C(C(=C1)NC2=NC=C(C(=C2)C#N)Br)Cl)C3CC3""",21,"""24D77D1208D45936""" -"""59FAB5E28C681F9C_B9251F87E7400106_7022_UN""","""CC1=C(C=C(C(=C1)NC2=NC(=NO2)C(C)(C)C)Cl)C3CC3""",21,"""24D77D1208D45936""" -"""FA37CCFE99ED42C6_FD53ABD95826985A_7022_UN""","""CC1=C(C=C(C(=C1)NC2=NC(=C(C=C2Br)Br)C)Cl)C3CC3""",21,"""24D77D1208D45936""" -"""9017B9A468A611FC_F65947D68081BF4F_7022_UN""","""CC1=C(C=C(C(=C1)NC3=N[N]2C=CC=CC2=N3)Cl)C4CC4""",21,"""24D77D1208D45936""" -"""15062D19DAFD6707_34CE7E3241448522_7022_UN""","""CC1=C(C=C(C(=C1)NC(OCC[N+](C)(C)C)=O)Cl)C2CC2""",21,"""24D77D1208D45936""" -"""A5BE94D47CCED0A1_0ADABC604FC0AD1B_7022_UN""","""CC1=C(C=C(C(=C1)OCC2(CC)CCCN2C)Cl)C3CC3""",21,"""24D77D1208D45936""" -"""38FC49298B462C08_3EA9B35F7A1C8949_7022_UN""","""CC1=C(C=C(C(=C1)NC(C)C2=C(C=CC=C2)Br)Cl)C3CC3""",21,"""24D77D1208D45936""" -"""4F530436A7BE8918_236E7DDFD106BCC6_7022_UN""","""CC1=C(C=C(C(=C1)NCCOCC2CCCO2)Cl)C3CC3""",21,"""24D77D1208D45936""" -"""8966AED01071C63F_816C798C5DC0F95D_7022_UN""","""CC1=C(C=C(C(=C1)NCC(=O)C2=CN=CC=C2)Cl)C3CC3""",21,"""24D77D1208D45936""" -"""5243DF3F7068ED4F_44CC11E848499103_7022_UN""","""CC1=C(C=C(C(=C1)OC(C)CC2=CC=C(Cl)S2)Cl)C3CC3""",21,"""24D77D1208D45936""" -"""BC45AA9D2456595A_B26C2302AC24033E_7022_UN""","""CC1=C(C=C(C(=C1)NCCN2C(SCC2=O)=O)Cl)C3CC3""",21,"""24D77D1208D45936""" -"""CA2F401ECAA0F541_56EA8E4F6C8836D5_7022_UN""","""CC1=C(C=C(C(=C1)O[C@@H](C)C2=CC(=CC=C2)F)Cl)C3CC3""",21,"""24D77D1208D45936""" -"""7EC017FCC786E261_D562CFC268ABF1FD_7022_UN""","""CC1=C(C=C(C(=C1)SCC(CC(OCC)=O)=O)Cl)C2CC2""",21,"""24D77D1208D45936""" -"""DCB2D5D60D1A87F9_B2EF3762F31299CD_7022_UN""","""CC1=C(C=C(C(=C1)NCC2CC[S](CC2)(=O)=O)Cl)C3CC3""",21,"""24D77D1208D45936""" -"""21E6D4840544E3ED_32A60B9F405664C5_7022_UN""","""CC1=C(C=C(C(=C1)NCC(C)N2CCCCC2)Cl)C3CC3""",21,"""24D77D1208D45936""" -"""B1991509E908DF8E_182466CA6C8FE32E_7022_UN""","""CC1=C(C=C(C(=C1)NC(C(C)C)C(=O)N(C)C)Cl)C2CC2""",21,"""24D77D1208D45936""" -"""73CA00D07E08EC45_5D59D5546B1428D7_7022_DP""","""CC1=C(C=C(C(=C1)OC2CCNC3(C2)CCC3)Cl)C4CC4""",21,"""24D77D1208D45936""" -"""E3E26967D829E974_2AB731B0EA2FCB94_7022_UN""","""CC1=C(C=C(C(=C1)NCCN2[S](CCC2)(=O)=O)Cl)C3CC3""",21,"""24D77D1208D45936""" 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-"""63247BD97FCD13B8_73DB1D509E4056CA_7022_UN""","""CC1=C(C=C(C(=C1)NC2=NOC(=C2)C(OC)=O)Cl)C3CC3""",21,"""24D77D1208D45936""" -"""A29266189A0F671E_7A947BA821ACEBD0_7022_UN""","""CC1=C(C=C(C(=C1)NCCC2CCC(C)CC2)Cl)C3CC3""",21,"""24D77D1208D45936""" -"""A6D272AC61824A90_06EE24DF15B1C074_7022_UN""","""CC1=C(C=C(C(=C1)N[CH]3C[C]2(C[CH](OC)C2)C3)Cl)C4CC4""",21,"""24D77D1208D45936""" -"""650699DE16E2F000_81E3CE7FB94BF9E1_7022_DP""","""CC1=C(C=C(C(=C1)NC(C(OC)=O)C2CNC2)Cl)C3CC3""",21,"""24D77D1208D45936""" -"""AAEE9627DC749B24_2690CC75633648EA_7022_UN""","""CC1=C(C=C(C(=C1)NC2=N[C@@H](C(OC)=O)CC2)Cl)C3CC3""",21,"""24D77D1208D45936""" -"""13D6993CF34C0191_3423EE5C5DDD7138_7022_UN""","""CC1=C(C=C(C(=C1)NC[C@H]2[C@H]3O[C@@H](C2)[C@@H]4C[C@H]34)Cl)C5CC5""",21,"""24D77D1208D45936""" -"""D6A37D59E6E3FF7A_0EF6487CE758F52C_7022_UN""","""CC1=C(C=C(C(=C1)NC2=C(C)N=C(C(=C2)Br)Cl)Cl)C3CC3""",21,"""24D77D1208D45936""" -"""BAAF2D28FBF45E49_DA216FB742BC1DC0_7022_DP""","""CC1=C(C=C(C(=C1)NC2(CCOC)CCNC2)Cl)C3CC3""",21,"""24D77D1208D45936""" -"""9E6599F4C146F4DC_B1C305A165D64A61_7022_UN""","""CC1=C(C=C(C(=C1)NC2=CC(=O)N(C(=C2)C)C)Cl)C3CC3""",21,"""24D77D1208D45936""" -"""6ECC6A979D7E93B6_5C35BE8EB297D894_7022_UN""","""CC1=C(C=C(C(=C1)NC[C@H]2C[C@H](CCC2)CF)Cl)C3CC3""",21,"""24D77D1208D45936""" -"""C2605AC1EE219D96_1514B5B43BD816AD_7022_UN""","""CC1=C(C=C(C(=C1)NC(=O)N=[S]2(=O)CCCC2)Cl)C3CC3""",21,"""24D77D1208D45936""" -"""90A26EEC9FFC076E_4F2C0155235B8F43_7022_UN""","""CC1=C(C=C(C(=C1)NCC2(C(OC)=O)COC2)Cl)C3CC3""",21,"""24D77D1208D45936""" -"""30F537CB0D2B9A2A_F74B2C657CD692B4_7022_UN""","""CC1=C(C=C(C(=C1)NC3=C2[N](N=CC=C2)N=C3)Cl)C4CC4""",21,"""24D77D1208D45936""" -"""B536B2DDD5D1F65E_6A2334B3283702BC_7022_UN""","""CC1=C(C=C(C(=C1)OC2=CN=CC(=C2)C(C)C)Cl)C3CC3""",21,"""24D77D1208D45936""" -"""3F88D9A1FCFDB89E_923640CB56EFADE4_7022_UN""","""CC1=C(C=C(C(=C1)NC2=C[N](N=C2COC)C)Cl)C3CC3""",21,"""24D77D1208D45936""" -"""B5CE004D39FE1638_5054F15AA6DEBBAF_7022_UN""","""CC1=C(C=C(C(=C1)N[C@@H]2CCC[C@H]2OC(F)F)Cl)C3CC3""",21,"""24D77D1208D45936""" -"""927DCDD2164840E2_C492509C30424657_7022_UN""","""CC1=C(C=C(C(=C1)NC2=N[N](C=C2C)C(F)F)Cl)C3CC3""",21,"""24D77D1208D45936""" -"""07DDCCE70FB8E1EA_4EE9AE00CD19980B_7022_DP""","""CC1=C(C=C(C(=C1)NCC2C(CCN2)C3CC3)Cl)C4CC4""",21,"""24D77D1208D45936""" -"""B55DBB171715F8F8_137D8809D19984BD_7022_UN""","""CC1=C(C=C(C(=C1)N2N=C(OC)C=C(C2=O)Cl)Cl)C3CC3""",21,"""24D77D1208D45936""" -"""8D94706D739F65B3_2E440BA435606A27_7022_DP""","""CC1=C(C=C(C(=C1)OC[C@]23CCC[C@H]2CNC3)Cl)C4CC4""",21,"""24D77D1208D45936""" -"""B4D1F7F7BE5D14EF_E199E674A333C6D1_7022_UN""","""CC1=C(C=C(C(=C1)NC(N2CC(CC)(C)C2)=O)Cl)C3CC3""",21,"""24D77D1208D45936""" -"""B0E253113424C966_E44EBDB242EEDFAC_7022_UN""","""CC1=C(C=C(C(=C1)NC2=C(OC)C(=CC=N2)C)Cl)C3CC3""",21,"""24D77D1208D45936""" -"""88D0CF5DE4A15362_631CFE4415439BA0_7022_UN""","""CC1=C(C=C(C(=C1)OCC2(CCOC)CCC2)Cl)C3CC3""",21,"""24D77D1208D45936""" -"""74C185327E6A0AD3_0C69602E5A10C578_7022_UN""","""CC1=C(C=C(C(=C1)OC2=CC(=C(C(=C2)Br)F)Br)Cl)C3CC3""",21,"""24D77D1208D45936""" -"""BB7A6429B6A85AFB_36E9258BCDB0B526_7022_DP""","""CC1=C(C=C(C(=C1)OC3C2CCC(N2)CC3=O)Cl)C4CC4""",21,"""24D77D1208D45936""" -"""B502163710F15E98_E05B70DA2FA99904_7022_UN""","""CC1=C(C=C(C(=C1)OCC2=CC(=C(N=C2)C)C)Cl)C3CC3""",21,"""24D77D1208D45936""" -"""6D210007F7E8A69B_D016848711FDD696_7022_UN""","""CC1=C(C=C(C(=C1)N[C@H](C)C2=C(C=CC=C2)F)Cl)C3CC3""",21,"""24D77D1208D45936""" -"""B494384C01C640A8_4AAD3A53E5260B24_7022_DP""","""CC1=C(C=C(C(=C1)NCC23CNC(CC2)CC3)Cl)C4CC4""",21,"""24D77D1208D45936""" -"""517C4B6141ABFFDD_91828015F4EBD03A_7022_DP""","""CC1=C(C=C(C(=C1)OC2C(OC)NCCCC2)Cl)C3CC3""",21,"""24D77D1208D45936""" -"""E3F059F37BA50C65_428DD037E10F6AA3_7022_UN""","""CC1=C(C=C(C(=C1)NC2=C(C=CC(=N2)OC)F)Cl)C3CC3""",21,"""24D77D1208D45936""" -"""320F4529FD169527_64AF79DF5B57ECA5_7022_UN""","""CC1=C(C=C(C(=C1)OCC2=N[N](C)C(=C2Br)Cl)Cl)C3CC3""",21,"""24D77D1208D45936""" -"""D5D654FCA6B48AFB_FFC06FDB20E5BDEC_7022_UN""","""CC1=C(C=C(C(=C1)NCC2CC(C(C)(C)C)C2)Cl)C3CC3""",21,"""24D77D1208D45936""" -"""D59182B71E990EC2_7992390DDD6ABE49_7022_UN""","""CC1=C(C=C(C(=C1)NC23CCC(OC)(CC2)C3)Cl)C4CC4""",21,"""24D77D1208D45936""" -"""2BBEEBB67B0F02B4_E17EFD59D3F8308E_7022_UN""","""CC1=C(C=C(C(=C1)NCC2(CC2)[N]3N=CN=C3)Cl)C4CC4""",21,"""24D77D1208D45936""" -"""41BCD37693F0FEE3_D941BC7FF5DCC7B6_7022_DP""","""CC1=C(C=C(C(=C1)NC[C@H]2NC(O[C@@H]2C)(C)C)Cl)C3CC3""",21,"""24D77D1208D45936""" -"""B41DD6441D3C8B04_6657640D3CEC0B5F_7022_UN""","""CC1=C(C=C(C(=C1)O[C@@H]2CCCC[C@H]2C(C)C)Cl)C3CC3""",21,"""24D77D1208D45936""" -"""538521CA876243FC_120D62C4AADB19AE_7022_UN""","""CC1=C(C=C(C(=C1)O[C@H]2CCCC[C@@H]2C(C)C)Cl)C3CC3""",21,"""24D77D1208D45936""" -"""E10166D1DAFB1B17_51AFCAE457CB64E7_7022_UN""","""CC1=C(C=C(C(=C1)N2C(=O)N(N=N2)C3CCC3)Cl)C4CC4""",21,"""24D77D1208D45936""" -"""79157DC6628A79FE_1F9248A22EF2FC08_7022_UN""","""CC1=C(C=C(C(=C1)N[C@@H]2CS[C@H](C(OC)=O)C2)Cl)C3CC3""",21,"""24D77D1208D45936""" -"""3938008427FA4F35_4902C648B603F575_7022_UN""","""CC1=C(C=C(C(=C1)NCC2(CC2)[N]3C=CN=N3)Cl)C4CC4""",21,"""24D77D1208D45936""" -"""63D60A85839CCFF9_0F651BAF04F0EF19_7022_UN""","""CC1=C(C=C(C(=C1)NC2=C(C(=C(C)N=C2)C)Cl)Cl)C3CC3""",21,"""24D77D1208D45936""" -"""51AAB26ABE9EF38D_81C27E6CEE2EAB38_7022_UN""","""CC1=C(C=C(C(=C1)NCCC23CC(C)(C2)OC3)Cl)C4CC4""",21,"""24D77D1208D45936""" -"""6E9889CD015BCBAB_3981DC0E21416D25_7022_UN""","""CC1=C(C=C(C(=C1)NC(C)CC2=CCCCC2)Cl)C3CC3""",21,"""24D77D1208D45936""" -"""EF6B201D1FF30011_335F0F9E81755938_7022_UN""","""CC1=C(C=C(C(=C1)NC(=NO)C2=NN=C(Br)S2)Cl)C3CC3""",21,"""24D77D1208D45936""" -"""90D5464B8D0BA9E6_34BE9004F4FE6D95_7022_UN""","""CC1=C(C=C(C(=C1)N[C@@H](C)C2=C(C=CC=C2)F)Cl)C3CC3""",21,"""24D77D1208D45936""" -"""5CEDBE8021BE4AE6_BDCD977EC134DE3F_7022_UN""","""CC1=C(C=C(C(=C1)NC(=O)C2CCCCCC2)Cl)C3CC3""",21,"""24D77D1208D45936""" -"""38D03725EEE1D6EB_FE057493A041F169_7022_UN""","""CC1=C(C=C(C(=C1)NCC2=C(OC=N2)C(F)F)Cl)C3CC3""",21,"""24D77D1208D45936""" -"""4795BA678C06CA19_A7AE3C11CD2F705E_7022_UN""","""CC1=C(C=C(C(=C1)NC2CCC(OC)(C)CC2)Cl)C3CC3""",21,"""24D77D1208D45936""" -"""B341B815CB053E73_E593BCA23E03A193_7022_UN""","""CC1=C(C=C(C(=C1)NC(C)[CH]2C[C]3(C2)C[CH2]C3)Cl)C4CC4""",21,"""24D77D1208D45936""" -"""253BB236744AEFFD_46E042D22394B96A_7022_UN""","""CC1=C(C=C(C(=C1)NC(=O)C(=O)C2=CC=CS2)Cl)C3CC3""",21,"""24D77D1208D45936""" -"""ECC65799D927B874_33F9492643ED4149_7022_UN""","""CC1=C(C=C(C(=C1)N[C@H](C)C(=O)C[P](=O)(O)O)Cl)C2CC2""",21,"""24D77D1208D45936""" -"""142C1465B3F14A1D_BBE57C334D3A3254_7022_DP""","""CC1=C(C=C(C(=C1)NC3CC2(CCCNC2)C3)Cl)C4CC4""",21,"""24D77D1208D45936""" -"""FF16C76AAE4C21AD_2951C5F363221DFB_7022_DP""","""CC1=C(C=C(C(=C1)NC(COC2CCNC2)=S)Cl)C3CC3""",21,"""24D77D1208D45936""" -"""E645C5586C214BA5_4F741DCE7810F08B_7022_UN""","""CC1=C(C=C(C(=C1)NCC2=C(C)C=C(N=C2)F)Cl)C3CC3""",21,"""24D77D1208D45936""" -"""97A7D8D44AEF421C_C6ED635C454A5CD1_7022_UN""","""CC1=C(C=C(C(=C1)NCC2=C(C=C(C=C2)Br)I)Cl)C3CC3""",21,"""24D77D1208D45936""" -"""8B49746C394D690A_94CF8158A634E80D_7022_UN""","""CC1=C(C=C(C(=C1)NCC2=C(C)C=C(N=C2)Br)Cl)C3CC3""",21,"""24D77D1208D45936""" -"""FD84740D9685601A_AFD787F02D32BD1C_7022_DP""","""CC1=C(C=C(C(=C1)OCC2C(CCN2)C3CC3)Cl)C4CC4""",21,"""24D77D1208D45936""" 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+"""CB3C55F1D06C3670_3D6744DD3D97A965_6031_UN""","""NCCCCCC(=O)OCC2=C1SC=CC1=C(OC)C=C2""",21,"""017F65C418085161""" +"""A6227453EBDA7F44_991B9380AAB7161A_6031_UN""","""NCCCCCC(=O)OCC2CCOC1(CCOCC1)C2""",21,"""017F65C418085161""" +"""9157735B085EDF94_3EDC90737810BBA4_6031_UN""","""NCCCCCC(=O)OCC1=N[N](C=C1)C2CCCCC2""",21,"""017F65C418085161""" +"""32D5BF120238706B_D8C9FBB9C23F0FE2_6031_UN""","""NCCCCCC(=O)OCCCCCCCCCCCBr""",21,"""017F65C418085161""" +"""48F220EEDC71F616_2FC1B33F1A1F34A0_6031_UN""","""NCCCCCC(=O)OCC1CC1(C)C2=NC=C(C=C2)F""",21,"""017F65C418085161""" +"""48494B3E781F43C2_717881FEF3843489_6031_UN""","""NCCCCCC(=O)OCC1(COC(C)(C)OC1)[N](=O)=O""",21,"""017F65C418085161""" +"""CE4E1B60119BE5A5_CD0EDB03A0AFB8EE_6031_UN""","""NCCCCCC(=O)OCC1=CN=C(C=C1)[N]2C=CC=N2""",21,"""017F65C418085161""" +"""BCDF2B2391241FF7_3EE55AD5BD092878_6031_UN""","""NCCCCCC(=O)OCC(B1OC(C)(C)C(O1)(C)C)=C""",21,"""017F65C418085161""" 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