product_smiles,product_name,heavy_atoms,score,fp,InChI_Key
CC1CC(C1)(C#N)C(=O)OCCOC2=C(N)C=CC(=C2)F,F5518B53CA754F24_E90EDE60D0560B87_6031_UN,21,6.805838,00000000000100000000000000000000000000000110000000000000000000000010000010000000000010010001000101000000000101001101001000010011100011110010001110110011111111111111110,VQPULLRQXZLCCS-UHFFFAOYSA-N
CC1CC(C1)(C#N)C(=O)OCC2CCCN2CCCCN,4521ED5F24B1047D_55E7F2314D676573_6031_UN,21,6.846924,00000000000100000000000000000000000000000100000000000000000000000010000000010000001111100011000111001000100001011001001001110010110000000110001000011011011111111100110,MKWDRPIZTKSCIU-UHFFFAOYSA-N
CC1CC(C1)(C#N)C(=O)OCC(N)C2=C(C=CC=C2F)F,653438479B67BF12_77E5B0744E68AB6E_6031_UN,21,6.8045235,00000000000100000000000000000000000000000110000000000000000000000010000000000000000010010000000101000000100101011001000000010010100000100000001010000011011111111111110,AUXAMPUIRPFKFZ-UHFFFAOYSA-N
CC1CC(C1)(C#N)C(=O)OCC(CN)CC2=C(C=CC=C2)Cl,541183C641B2AC4D_2B51DDEB7E445C3A_6031_UN,22,6.8243246,00000000000100000000000000000000000000000100000000000000000000000010000000000000001010010010000001001001000101001001000000010010100000100010001010000011011101111111110,MKUOZNNXFFLSED-UHFFFAOYSA-N
CC1CC(C1)(C#N)C(=O)OCC3CCN(C2=C(N)C=C(C=C2)Cl)CC3,7F49E95411894C96_491A162B6733F42E_6031_UN,25,6.8084936,00000000000100000000000000000000000000000100000000000000000000100010000000010001000011110001000001101001000101011001001001110010110001110110001011011011011111111111110,QEOYRMXBPDDJQA-UHFFFAOYSA-N
CC1CC(C1)(C#N)C(=O)OCC2=C(OCCOC)N=CC=C2,84DC283DE5AF8434_6B85E5BFBDB56F30_6031_UN,22,6.833951,00000000000100000000000000000000000000000100000000000000000000000110000010000000000000100100110001100000000001101101111001010011100010000110101110110110011111011111110,PSQUIPKUYHIQIR-UHFFFAOYSA-N
CC1CC(C1)(C#N)C(=O)OCC2=C(CCCC)OC3=C2C=CC=C3,19210CE14646DEB6_57C7C293DA901AC8_6031_UN,24,6.808501,00000000000100000000000000000000000000000100000000000000010000000010000000000000000100000100000011000100010001001011101000010110110010000100000010110110111101011111110,BYNGTJKJMLWXMJ-UHFFFAOYSA-N
CC1CC(C1)(C#N)C(=O)OCC(C(C)C)NCC2=CC=CC=C2,7A91759965EDB043_D17917BC41D31055_6031_UN,23,6.841244,00000000000100000000000000000000000000000100000000000000000000000010000000100000001000000000000101001000100011011001100000010010110000000010011000000101011111111111110,IEWVXSVZLUMLTJ-UHFFFAOYSA-N
CC1CC(C1)(C#N)C(=O)OCC(C)N3CC2=C(C(=CC=C2)N)C3,EA3BD3F00E0AEA2C_708DA2534EC6D5DD_6031_UN,23,6.8243685,00000000000100000000000000000000000000000100000000000000000000000010000000010000100111100011000111001100010001011001100001110010110001010110001010001101011111111111110,VEJAOPVGPAJIGI-UHFFFAOYSA-N
CC1CC(C1)(C#N)C(=O)OCCC(C)C2(CN)CCC2,6F2868030F5CDAB2_FFE0604FFAC134AB_6031_UN,20,6.834228,00000000000100000000000000000000000000000100000000000000000000000010000000000000001010000011000001001000000011001001101000010010110010000010001000010101011101111100110,QUECUYODCYXUBR-UHFFFAOYSA-N
CC1CC(C1)(C#N)C(=O)OCCOC2=C(C)C=C(C=C2)N,0C8CA3766003C3C5_E17828463D87FF0C_6031_UN,21,6.804549,00000000000100000000000000000000000000000100000000000000000000000010000010000000000010000000000001000000000011001101001000010011100011010010001110110111111111111111110,XKDVEGIHWURGSS-UHFFFAOYSA-N
CC1CC(C1)(C#N)C(=O)OCCCC2=C(C=CC=C2)Br,361B896A1846B51D_6236D6BECB652834_6031_UN,20,6.83146,00000000000100000000000000000000000000000100001000000000000000000010000000000000000000010000000001000000000101001001001000010010100010100000000010010010011101011111110,RQCUGKNWJGIKTI-UHFFFAOYSA-N
CC1CC(C1)(C#N)C(=O)OCCOCCNC2CCC2,DE90ABC303D5D238_EA7A3F25572DADB0_6031_UN,20,6.8301477,00000000000100000000000000000000000000000100000000000000000000000010000010000000001000100011000101001000100001011001001000010010110011000010001000110001011111111100110,IZIPTVFEBLOEHV-UHFFFAOYSA-N
CC1CC(C1)(C#N)C(=O)OCC(CN)CC2=C(C=CC=C2)Br,00D328F29D974AFB_8F0FAAE525A359CD_6031_UN,22,6.8243494,00000000000100000000000000000000000000000100001000000000000000000010000000000000001010010010000001001000000101001001000000010010100000100010001010000011011101111111110,TVOQURJOOIDROV-UHFFFAOYSA-N
CC1CC(C1)(C#N)C(=O)OCC(N)C2=C(C=CC=C2Cl)Cl,B1D90DCFA848D453_D1D4D9CCAFD46935_6031_UN,21,6.804538,00000000000100000000000000000000000000000100000000000000000000000010000000000000000010010000000101000001100101011001000000010010100000100000001010000011011111111111110,DOWGDNRKZHUJGP-UHFFFAOYSA-N
CC1CC(C1)(C#N)C(=O)OC[C@H](C(C)C)NC(C)C2=CC=C(C=C2)Cl,595401B28EF04DD5_231A24BD6121B41F_6031_UN,25,6.84495,00000000000100000000000000000000000000000100000000000000000000000010000000100000000000010000000101000001100111011001100000010010100000100000011000000101011111111111110,SLYHCVBPAWZVID-IEMWXTKNSA-N
CC1CC(C1)(C#N)C(=O)OCC(C)(N)C2=CC=C(C=C2)Br,D0CC7CC9283E3C0E_EB75BAD02F523DDA_6031_UN,21,6.8261013,00000000000100000000000000000000000000000100001000000000000000000010000000000000000010010000000101000000100101011001000000010010100000100000001000000101011111111111110,UADMFULSUNTTFQ-UHFFFAOYSA-N
CC1CC(C1)(C#N)C(=O)OCC(CN)C2=CC(=CC=C2)Cl,B33FB51DE1C12FF3_6D1A47B751AA73B0_6031_UN,21,6.8263245,00000000000100000000000000000000000000000100000000000000000000000010000000000000001010010010000001001001000101001001000000010010100000100010001000000001011101111111110,DRQZRYUFXRQOJW-UHFFFAOYSA-N
CC1CC(C1)(C#N)C(=O)OCC(CC)NCC(F)(F)F,5131C6343E74E03A_561C6F1DD8C1B6AA_6031_UN,20,6.8494015,00000000000100000000000000000000000000000110000000000000000000000010000000000000001000000000000101001000101111011011100000010010110000100010001000000101011111111100110,NCBZPLXNLPDVMN-UHFFFAOYSA-N
CC1CC(C1)(C#N)C(=O)OCC(CN)CC2=C(C=CC=C2)F,3E5822860CCBF256_34988E4D2359BC6D_6031_UN,22,6.8243256,00000000000100000000000000000000000000000110000000000000000000000010000000000000001010010010000001001000000101001001000000010010100000100010001010000011011101111111110,MRWFEEAIPJFBAI-UHFFFAOYSA-N
CC1CC(C1)(C#N)C(=O)OCC3CCN(C2=CC=C(CN)C=C2)CC3,D04D29572E9979D3_FE9CE7D8468736C7_6031_UN,25,6.8356915,00000000000100000000000000000000000000000100000000000000000000100010000000010000001011100000000001101000000001011001001001110010110001010110001001011001011111111111110,NSRMBEAIIIYNSC-UHFFFAOYSA-N
CC1CC(C1)(C#N)C(=O)OCC(CC2=CC(=C(C)C=C2)Br)CN,D02BFCE74078B725_4CC344A772DF6071_6031_UN,23,6.8097878,00000000000100000000000000000000000000000100001000000000000000000010000000000000001010010010000001001000000101001001000000010010100000100010001010000111011101111111110,SKJJRORJIFDIPE-UHFFFAOYSA-N
CC1CC(C1)(C#N)C(=O)OCCN(C(C)C)CC2CCNCC2,AF896FA7EA0D2C86_37BC60C59D573468_6031_UN,23,6.8093653,00000000000100000000000000000000000000000100000000000000000000000010000000100000001001100001000101101000100011011001101001110010110010000110011000011101011111111101110,JCHQESIFFRGMPO-UHFFFAOYSA-N
CC1CC(C1)(C#N)C(=O)OCCOC(CC)C2=CC=CC=C2,F9EBCA5D33EBE583_E73CF9F40C7301A4_6031_UN,22,6.809416,00000000000100000000000000000000000000000100000000000000000000000010000010000000000000000000000001000000000011001011001000010010110010000010000000110100111101011111110,OHPLYALZNLQYGD-UHFFFAOYSA-N
CC1CC(C1)(C#N)C(=O)OCC2(N)CC3=C(CC2)C=C(C=C3)Br,409F192F8B051A66_C385F53384CC9F58_6031_UN,23,6.8316984,00000000000100000000000000000000000000000100001000000000000000000010000000000000000010010010000101000100110101011001001000010010110001100000001011010001011111111111110,JPOLQOJKNFICKX-UHFFFAOYSA-N
CC1CC(C1)(C#N)C(=O)OCC(C)(N)CC2=CC=C(C=C2)Br,424B543BC6D38E00_A786AEC9D1210753_6031_UN,22,6.8149652,00000000000100000000000000000000000000000100001000000000000000000010000000000000000010010000000101000000100101011001000000010010100000100000001000000101011111111111110,KZFNGTNIQHDSQW-UHFFFAOYSA-N
CC1CC(C1)(C#N)C(=O)OCC(C)(N)CC2=CC=C(C=C2)F,536D9B79CAA5BD9E_46309EC1C607EA27_6031_UN,22,6.8149576,00000000000100000000000000000000000000000110000000000000000000000010000000000000000010010000000101000000100101011001000000010010100000100000001000000101011111111111110,LHJSTAUQERYVJG-UHFFFAOYSA-N
CC1CC(C1)(C#N)C(=O)OCC(C)(N)CC2=CC=C(C=C2)Cl,C030F82C706F0807_571D103C0AE0AC07_6031_UN,22,6.8149652,00000000000100000000000000000000000000000100000000000000000000000010000000000000000010010000000101000001100101011001000000010010100000100000001000000101011111111111110,ZVBIQXPBHFEYPT-UHFFFAOYSA-N
CC1CC(C1)(C#N)C(=O)OC[C@H](N)C2=CC=C(C=C2)Br,F91DFB98BAB910EC_D8D52B7D7C92C18B_6031_DP,20,6.8388453,00000000000100000000000000000000000000000100001000000000000000000010000000000000000010010000000101000000100101011001000000010010100000100000001000000001011111111111110,GIRCJEYUKGAPRV-IQYSWEBNSA-N
CC1CC(C1)(C#N)C(=O)OCCCNC2=CC=C(C(C)C)C=C2,46928F3688E1293A_6920CE5AFF163DB0_6031_UN,23,6.8269534,00000000000100000000000000000000000000000100000000000000000000000010000000100000001000000010000001001000100001011001001000010010100011010010011000010101011111111111110,RWHPEZGNMXNZRR-UHFFFAOYSA-N
CC1CC(C1)(C#N)C(=O)OC[C@H](N)C2=CC=C(C=C2)Cl,6032132AE75ECB3C_F260242BB814C5EF_6031_UN,20,6.838853,00000000000100000000000000000000000000000100000000000000000000000010000000000000000010010000000101000001100101011001000000010010100000100000001000000001011111111111110,XPLGZTBBKQBQTD-IQYSWEBNSA-N
CC1CC(C1)(C#N)C(=O)OCC2=CC=C(C=C2)CC=C,74CB8438E0A29DD4_23B839266D389ED3_6031_UN,20,6.8333135,00000000000100000000000000000000001000000100000000000000000000000010000000000000000000000000000001010000000001001001000000010010100000000000000000000000011101011111110,FOPSVAPXNYPNNK-UHFFFAOYSA-N
CC1CC(C1)(C#N)C(=O)OCC3CCN(CC2=C(N)C=CC=C2)CC3,06275D651D8A0BFF_537A71487FF87B1C_6031_UN,25,6.8347387,00000000000100000000000000000000000000000100000000000000000000000010000000010000100011100010000001101000000001011001001001110010110001010110001011011011011111111111110,NSMHUYDNNQGTSL-UHFFFAOYSA-N
CC1CC(C1)(C#N)C(=O)OCC2=CC=C(C=C2)OCC=C,CBD14E5675B65859_880830090719882A_6031_UN,21,6.8111806,00000000000100000000000000000000001000000100000000000000000000000010000000000000000000000000000001010000000001001101000000010011100000000010000100100000111101011111110,BOBIQWIMMBTQMD-UHFFFAOYSA-N
CC1CC(C1)(C#N)C(=O)OC[C@@H]2CCC[C@H]2C(F)(F)F,1A186706F57806B8_8295A2509EE2A826_6031_UN,20,6.811471,00000000000100000000000000000000000000000110000000000000000000000010000000000000000000000000000011000000001101001001001000010010110000100000000000010010011101011100110,MVZWFQXINJVYLO-PCQVFGIUSA-N
CC1CC(C1)(C#N)C(=O)OCC(CN)C2=CC(=CC=C2)F,4033122259EC1AE5_6560139EDB14699B_6031_UN,21,6.826318,00000000000100000000000000000000000000000110000000000000000000000010000000000000001010010010000001001000000101001001000000010010100000100010001000000001011101111111110,CKNSEXSYTGZLSJ-UHFFFAOYSA-N
CC1CC(C1)(C#N)C(=O)OCC3C2CCC(C2)N3CC4=CC=CC=C4,B0446A47209F7EEE_E4357D254C229008_6031_UN,25,6.846939,00000000000100000000000000000000000000000100000000000000000000000010000000010000000101000000000111101000010001011001001001110010110000000110001001011010011111111111110,HTPCNINAQHQCII-UHFFFAOYSA-N
CC1CC(C1)(C#N)C(=O)OCC2=C(C=CC(=C2N)C)Cl,5AB703EC170CBB77_A4BD6EB78BEA9A79_6031_UN,20,6.8165627,00000000000100000000000000000000000000000100000000000000000000000010000000000000000010010010000001000001000111001001000000010010100001110000001010000111011111111111110,SFHDZDDVYXYFCG-UHFFFAOYSA-N
CC1CC(C1)(C#N)C(=O)OCCCCCC2=CC(=CC=C2)Br,B173D8D15C09431C_0B43686661900261_6031_UN,22,6.8452573,00000000000100000000000000000000000000000100001000000000000000000010000000000000000000010000000001000000000101001001001000010010110010100000000000010000011101011111110,GIRQRZHKGIDNJR-UHFFFAOYSA-N
CC1CC(C1)(C#N)C(=O)OCCCC2=CC3=C(C=C2)OCO3,9297ABC37B0D0336_63A84A85A3ED44CA_6031_UN,22,6.8029227,00000000000100000000000000001000000000000100000000000000010000000010000010000000000100000000000011000100010001001101001010010010100010000110100010110000111101011111110,PYMLJQFVUQSTIC-UHFFFAOYSA-N
CC1CC(C1)(C#N)C(=O)OCCC(C2=C(C)C=CC=C2)N,205E7F7D7E13E001_C1BEAE53AFA5A9D8_6031_UN,21,6.820409,00000000000100000000000000000000000000000100000000000000000000000010000000000000000010000010000001000000100011011001001000010010100010000000001010010111011111111111110,IJUBYFUABMCBHN-UHFFFAOYSA-N
CC1CC(C1)(C#N)C(=O)OCC(C(C)(F)F)C2=CC=CC=C2,AFCA0485977E69D5_2CAC2DE97BA888C5_6031_UN,22,6.833363,00000000000100000000000000000000000000000110000000000000000000000010000000000000000000000000000001000000000101001001100000010010100000100000000000000100011101011111110,OAKONSVLTKTFNJ-UHFFFAOYSA-N
CC1CC(C1)(C#N)C(=O)OCC(CN)C2=CC(=CC=C2)Br,8BACC8704C4EC64C_A94E0315B422AC2B_6031_UN,21,6.8263183,00000000000100000000000000000000000000000100001000000000000000000010000000000000001010010010000001001000000101001001000000010010100000100010001000000001011101111111110,QLTMQRZDUNCLDA-UHFFFAOYSA-N
CC1CC(C1)(C#N)C(=O)OC[C@H]2[C@@H](CNC2)C3=CC=C(C=C3)Cl,739FFA3E4E8F3247_6D5E84BB5164C23E_6031_UN,23,6.8296394,00000000000100000000000000000000000000000100000000000000000000100010000000000000001100110011000011001001000101001001000001010010110000100110001000000011011101111111110,PTHOTOJWIQZXNS-SPWNEEIHSA-N
CC1CC(C1)(C#N)C(=O)OCC2=CC=CC(=C2C(F)(F)F)C,9A1A0940AB61CE15_D5381BE731356CD4_6031_UN,22,6.8260245,00000000000100000000000000000000000000000110000000000000000000000010000000000000000000000000000001000000001111001001000000010010100000100000000010000110011101011111110,WSKRCINAOAQEBR-UHFFFAOYSA-N
CC1CC(C1)(C#N)C(=O)OCC2=CC=CC(=C2)SCCC,5BAB5211EE5075FB_6320E1A658CDDD85_6031_UN,21,6.827186,00000000000100000000000000000000000000000100000000000000000100001010000000000000010000001000000001000000000001001011001000010010100000000010000000010100011101011111110,UBUCOEHMHCYIGA-UHFFFAOYSA-N
CC1CC(C1)(C#N)C(=O)OCC2=CC(=C(C=C2)F)C3=C(C(=CC=C3)F)F,8C20496126418B16_339612B270AEB1DD_6031_UN,26,6.8149157,00000000000100000000000000000000000000000110000000000000000000100010000000000000000000010000000001000000000101001001000000010110100000100000000011000010011101011111110,CMLBFAWMCCVBOZ-UHFFFAOYSA-N
CC1CC(C1)(C#N)C(=O)OCC(N)COCC2=CC=CC=C2,CE91CBFCE89AC18F_274EE73E764CE239_6031_UN,22,6.805755,00000000000100000000000000000000000000000100000000000000000000000010000000000000000010100101000101000000100001011001000000010010100000000010001000100001011111111111110,UCUDJDZJQBAPAT-UHFFFAOYSA-N
CC1CC(C1)(C#N)C(=O)OCC2=C(C=C(OCCC)C=C2)C,771DE2B63C974826_D3A6465C44BEEB47_6031_UN,22,6.8241215,00000000000100000000000000000000000000000100000000000000000000000010000000000000000000000000000001000000000001001111101000010011100010000010010110110110111101011111110,BVCGYTFKSCMSHF-UHFFFAOYSA-N
CC1CC(C1)(C#N)C(=O)OCCCC2=NN=C3[N]2C=C(N)C=C3,5B37C7DCF88CEC01_E2BB0B10F3A96E82_6031_UN,23,6.8437686,00000000000100000000000000000000000000100100000000001000000000000110000000000101100111000000001011100100010001011001001011111110100011010100001000011001011111111111110,BGFPFNZZULHZFE-UHFFFAOYSA-N
CC1CC(C1)(C#N)C(=O)OCC2=NC3=C([N]2CCCC)C=CC(=C3)N,E21DCA01E8D76F1B_F728065F104B6261_6031_UN,25,6.8093376,00000000000100000000000000000000000000100100000000000000000000000110000000010101100111000000000111001100010001011011101011110110110001010110001010011111011111111111110,XZEZSDYMANOXOX-UHFFFAOYSA-N
CC(N1CC(OCC1)C2=NC(=N[NH]2)C)C(=O)OCCOCCCN,627FE2AB571FB79E_1249A580C9FF4289_6031_UN,24,6.8104067,00000000000000000000000000000000000000100000000000001000010000100100010010010101101111100011001111101000100011010000101011111010110110000110101000111101111111111111110,VRMODGQQDOQUGI-UHFFFAOYSA-N
CC(N1CC(OCC1)C2=NC(=N[NH]2)C)C(=O)OC[C@H](CN)N,8A6038333868AA2D_8203847CA2FDDD49_6031_UN,22,6.8166504,00000000000000000000000000000000000000100000000000001010010000100100010000010101101111100011001111101000100011010000101011111010110110000110001000111101111111111111110,LOHDPNRUHNQGGN-JZQLECPJSA-N
CC(N1CC(OCC1)C2=NC(=N[NH]2)C)C(=O)OCCCOCCN,1A3E698BA4790F23_632A158762AEAB3A_6031_UN,24,6.822385,00000000000000000000000000000000000000100000000000001000010000100100010000010101101111100111001111101000100011010000101011111010110110000110101000111101111111111111110,NZKXQNNNWUXZSI-UHFFFAOYSA-N
CC(N1CC(OCC1)C2=NC(=N[NH]2)C)C(=O)OCCCC(C)CN,521FB055E0E785AC_6EE61130C5FDB6AB_6031_UN,24,6.803097,00000000000000000000000000000000000000100000000000001000010000100100010000010101101111100011001111101000000011010001101011111010110110000110011000111101111111111111110,UBAMRVDYNBPCTD-UHFFFAOYSA-N
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CC(N1CC(OCC1)C2=NC(=N[NH]2)C)C(=O)OCC#CCC,BD243FC30791FD4E_9AE8B74D9EA704AC_6031_UN,22,6.844644,00000000000000000100000000000000000000100000000000001000010000100100010000010101100101100011001111101000000011010010101011111010110010000110011000111101111111111111110,JFEIBHUPUQTETM-UHFFFAOYSA-N
CC(N1CC(OCC1)C2=NC(=N[NH]2)C)C(=O)OCC=C,16235C43ED2F08C9_1E88B2FA327DC04E_6031_UN,20,6.8266935,00000000000000000000000000000000001000100000000000001000010000100100010000010101100101100011001111111000000011010000101011111010110010000110001000111101111111111111110,XMKYOTOKLPMTTA-UHFFFAOYSA-N
CC(N1CC(OCC1)C2=NC(=N[NH]2)C)C(=O)OCC34CC(CN)(C3)OC4,F3CDA2A5FFCC8AB4_0EA58FAD87594BDC_6031_UN,26,6.8178797,00000000000100000000000000000000000000100000000000001000010000100110010000010101101111100111001111101000010011011000101011111010110110000110101000111101111111111111110,QLMQMOOTMNCTTA-UHFFFAOYSA-N
CC(N1CC(OCC1)C2=NC(=N[NH]2)C)C(=O)OCC(CN)C(F)(F)F,06BB3B85D15042BC_9E2E5E162A633B82_6031_UN,25,6.8257413,00000000000000000000000000000000000000100010000000001000010000100100010000010101101111100011001111101000001111011000101011111010110110100110001000111101111111111111110,BGXCUEBEEQCXJF-UHFFFAOYSA-N
CC(N1CC(OCC1)C2=NC(=N[NH]2)C)C(=O)OCC34CC(CN)(C3)OC4,F3CDA2A5FFCC8AB4_3FADE48178D7DA90_6031_DP,26,6.817905,00000000000100000000000000000000000000100000000000001000010000100110010000010101101111100111001111101000010011011000101011111010110110000110101000111101111111111111110,QLMQMOOTMNCTTA-UHFFFAOYSA-N
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