diff --git "a/tmp-spec-checkpoint-10000/generated_smiles.csv" "b/tmp-spec-checkpoint-10000/generated_smiles.csv"
new file mode 100644--- /dev/null
+++ "b/tmp-spec-checkpoint-10000/generated_smiles.csv"
@@ -0,0 +1,98973 @@
+,SMILES
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+14470,c1(CCC)ccccc1NC(=O)C#CCNC(=O)C(C)CO
+14471,C1(Nc2cncc(SC)c2)CCCC(NC(=O)NC2CCCCC2CO)CC1
+14472,C12(C(N(C)CC3CCN(C(CC=C(C)C)=O)C3)=O)CCCCC1OCC2
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+14474,CC1N(C(C2CCN(C(c3n[nH]c4c3COC4)=O)C2)=O)CCC1(C)C
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+14478,c1(C(C)OC(CC(=O)NCCC(C)(C)NC)C)cccc(C)n1
+14479,O=C(CCCC1CCCCC1)N1CC(Nc2nnc(-c3ccncc3)s2)C1
+14480,C(CCN(C)C(C1CCC1(C)C)=O)(C(C)(C)C)NC(C(C)NC(C)(C)C)=O
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+14491,c1(C(=O)NCCN(C(C2CC(OC)C2)=O)C)cccc(C#CC2CC2)c1
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+14494,CCCCN=C(NC1CCCC(COC)C1)N1CCC2CCN(C)C(=O)C2C1
+14495,C1(C(=O)NCCC(C)(C)N(C)C)(CNC(CCCSC)=O)CC2(CC2)C1
+14496,N1(C(CC(=C)Br)=O)CC2CCC(CNC(=O)CCCCCC)(C2)C1
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+14498,N1(C(CCCOCC)=O)CCN(C(C2(CN(C)C)CCCC2)=O)CC1C1CC1
+14499,c1(C(=O)NC2CN(C(C3CCCCO3)=O)C2)cc([N+](=O)[O-])c2nsnc2c1
+14500,c1(CN=C(NCC(C)OC)NC2CCCCCCC2)cc(C(F)(F)F)c(Br)nc1Br
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+14502,C(=O)(C(O)C(C)(C)C)NCC(C)N(C)C(c1nn(C)c(Cl)c1Br)=O
+14503,Cc1cc(Br)cnc1C(N1CCCC1C(C)O)C(=O)NCCC#N
+14504,C(=O)(C(C)C(=O)NCc1ccc(C(=O)NC2CC(=O)N(C)C2)nc1)OC
+14505,c1(C2C(CNC(=O)NC(C)C(F)F)C2)cccc(Cl)c1Cl
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+14507,C(=O)(C(F)C(F)(F)F)NCCC1N(C(c2cc(C(C)(F)F)ncc2)=O)CCCC1
+14508,CCC(CCCO)NC(c1sccc1CNC(=O)CC(CC)SC)=O
+14509,N1(C(c2c(C)onc2)=O)CC(C)(C)CCC1CNC(=O)C(C#N)C(C)C
+14510,Cc1cnccc1C(C(=O)NCC(C)C)N(CCN1CCCCC1)C
+14511,N1(C(C2N(C(C)=O)CCCC2)=O)CC(NC(c2cc(C)cnn2)=O)CCC(O)C1
+14512,c1(CC(CC)NC(=O)N(C)CC2CCCO2)ccc(F)cn1
+14513,N1(C(c2ccc(CC)cn2)=O)C(C(=O)NC2CCCC2COC)C2CC(O)C1C2
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+14515,C#Cc1cccc(C(=O)NCCC2(C#N)CN(C(=O)OC(C)(C)C)C2)c1Cl
+14516,N1(C(c2cncc(C(=O)OC)n2)=O)CCCN(C(=O)C2=COCC2)CC1CO
+14517,N1(C(=O)CN2CCNC2=O)CC2(CC(NC(c3cncnc3)=O)c3nccn32)C1
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+14520,CC1CCC2CCCN(C(c3nnn(C(C)C)c3C(F)F)=O)C2C1
+14521,C=CCCN=C(NCCOc1ccc(F)cc1)NCC1(C)CC1(F)Cl
+14522,C1(N(C)C(c2cnc(O)o2)=O)CCN(C(c2cc(Br)n(C)n2)=O)CC1
+14523,N1(C(C(OCC)OCC)=O)CCN(C(c2cc(O)cc(=O)o2)=O)CC1CC(F)F
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+14527,c1(C(=O)NCCCN(C)C(c2ccc(-c3ccccn3)o2)=O)n[nH]cc1I
+14528,C=C1CC2CC1CN2C(=O)CC1CC(C)N(C(c2cnn(C)c2C=C)=O)C1
+14529,c1(NC2C(NC(C(N3CCCCC3)C)=O)CS(=O)(=O)C2)ccc2nnnn2n1
+14530,C=C(C)C1CCC(C)(O)C(NC(c2ccc3ncccc3c2C)=O)C1
+14531,N(C(=NCCCOC1(C#N)CCOCC1)NCC1CC1c1ccccc1)CCOC
+14532,C1(NC(CC2C(N)CCC2)=O)CCCC(F)(F)C1
+14533,c1(C(=O)NCC2CCN(C(C(C)SC)=O)C2)sc2ccccc2c1Br
+14534,CC(C)CC(C)(CNC(c1ccc(C2CC2)nc1)=O)NC(C1CC12CCC2)=O
+14535,Cc1cc(=O)oc(C)c1C(=O)NC(C)(C)CNC(=O)CCC=CC(C)C
+14536,C1(NC(C(C)(F)F)=O)CCC2CCN(C(c3ccc(NC4CC4)nc3)=O)C1C2
+14537,c1(CC)cc(C(=O)NCC2CC2CNC(=O)COCc2cc(C)no2)c(C)o1
+14538,CC1CCCN1CCc1cn(C2CCC(c3ncc(C(=O)NC4CC4)s3)C2)nn1
+14539,C1(C#N)(C(=O)NC(C2CN(C(c3cc(CO)ncn3)=O)CCO2)C)CCOCC1
+14540,Cc1ccnc(N2CCC3C(C(=O)Nc4ccc(Br)cc4C)C23)c1[N+](=O)[O-]
+14541,Cc1cnc2n1CCN(C(=O)C(C)(C1CC1)N(C(=O)CCc1cn(C)nn1)C)C2
+14542,C(=O)(C1CCc2nccn21)N1CCCC(C(=O)NC2(C)CS(=O)(=O)C2)CC1
+14543,C(=O)(C1=C(Cl)CCOC1)N1CCN(C(C2CCN(C(=O)NC)CC2)=O)C2C1C2
+14544,C(c1cnccn1)=CC(=O)NC1CC1NC(C1(N2CCOCC2)CC1)=O
+14545,CCC(CC(=O)NC1CCCC(C(=O)NCCC(C)(C)OC)C1)OC
+14546,CC(C)C(F)(F)CC(=O)NC(C)(CNC(c1ccc2n[nH]cc2c1)=O)C1CC1
+14547,CC1(C)C(NC(=O)CC2CC(F)(F)C2)CC1CC(=O)NCC1CCC(F)(F)C1
+14548,Cn1nccc1C(=O)NCC(O)CNC(c1cc(-c2ccncc2)[nH]n1)=O
+14549,CC1CC2(CC(NC(C3CC(O)CN3C(c3ccc(O)c(F)c3)=O)=O)C2)C1
+14550,C=C1CCN(C(C2CC3(CCO2)CC3)=O)C(C(=O)NCC2C=CCCC2)C1
+14551,N1(C(c2cnc(C(C)(C)C)[nH]2)=O)CCCC(C2(NC(C3CC3(C)C)=O)CC2)C1
+14552,c1(C(=O)NCCCOCCNC(C(C)SC(C)C)=O)cc(Cl)cnc1NC(N)=O
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+14557,c1(CC(C(=O)NCC(CNC(c2nnc(CC)s2)=O)O)F)ccc([N+](=O)[O-])cc1
+14558,C1(C(N2CC3C(CNC(C(c4ccc(C)o4)C)=O)C3C2)=O)CC2OC(=O)OC2C1
+14559,C12(NC(=O)CONC(=O)C(F)C3(O)CCOCC3)CCCC1C2(F)F
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+14561,C(=O)(CC(CC)C(C)(C)C)NCCCCNC(CC(C=C)CCC)=O
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+14563,C(CNC(C1CC2CC1CC2O)=O)(CC(F)(F)F)NC(=O)C=Cc1ccoc1
+14564,CC(C)(C)C(CO)C(=O)N1CCCC1CCNC(=O)CC1C=CCC1
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+14566,n1(CC(=O)NC2C3CN(C(c4cccc(C(N)=O)n4)=O)CC23)ncccc1=O
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+14568,C1(CNC(c2ncn(CC)c2)=O)CCCCN1C(=O)CCn1ccnn1
+14569,N1(C(c2nc(COC)sc2)=O)C2CCC1CN(CCN1C(=O)CCC1=O)CC2
+14570,C12(COC)CC(CNC(C3C=CCC3)=O)(CN1C(c1ccccc1C(F)F)=O)C2
+14571,C1(NC(Cc2cc(CN(C)C)no2)=O)CN(C(C2CC2F)=O)C2(CCCC2)C1
+14572,C1(N(C)C)CCCCC1NC(=O)C(C1CCN(C(C2CCNC2=O)=O)CC1)O
+14573,c1(CNCCN(C2CCCCC2)C(C=CC(C)(C)SC)=O)cn2c(n1)CCCC2C
+14574,CN1CCCC(C)(Sc2ccc(F)cc2)C1.N12CC3CN(CC13)c1nc2ns1
+14575,N1(C(C2(CC)CCCC2)=O)CC(CC(=O)N(C)Cc2cnn[nH]2)C(C)C1
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+55947,CCCCN=C(NCc1ccc(OC)cc1F)NC(c1ccsc1C)C
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+55998,C12(NC(=O)COC3CC3)CCCC1(C(F)(F)F)C2
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+56001,CC1CC(NC(=O)C(C)(C)CN(C)C(C2CCOC(C)C2)=O)CC(C)O1
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+56003,N12CC3NCC3(C1)C2=O.Cn1nc(C(F)F)cc1N1CCCC1
+56004,C(=O)(C(F)(F)C(F)(F)F)NCC(CN(C(C1CCCN(C(=O)NCC)C1)=O)CC)O
+56005,CCCC(CC)C(=O)NCCCNC(=O)C(O)Cc1c(F)cccc1Cl
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+56912,C1(NC(COCCCC(C)C)=O)CCCN(C(c2ncccc2F)=O)C1C
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+56916,c1(CC2CCN(CC=CCNC(=O)Cn3ccnc3)C2)ccccc1Br
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+56918,N1(C(C=CC)=O)CCCC(O)(CNC(c2cnc(CN3CCOCC3)s2)=O)C1
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+56920,C(C(=O)N1CCCO1)SCCNC(c1cc(Cl)ccc1C(F)(F)F)=O
+56921,c1(CC)oc2ccccc2c1CC(=O)NCC(C)N(C)C(c1ccnc(O)c1)=O
+56922,C12(C(N3CC(C)C(NC(c4ccnc(O)c4)=O)C3)=O)CCCC1CCC2
+56923,N1(C(c2ccc(C)cc2)=O)CC2(C1)CN(C(C1CC(S(C)(=O)=O)C1)=O)CC2C(=O)O
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+98306,CC(C)(C)C(O)C(=O)N1CCC(NC(=O)Cc2ccc(O)nn2)C1(C)C
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+98317,C1(NC(c2c(CC)nns2)=O)CCC12CCCN(C(=O)CC1COCCN1C)C2
+98318,c1(C(C(=O)Nc2cn(CCOC)nc2)OC)ccc(C)cc1
+98319,C1(C(N2CC(OCC(NOCC=C)=O)C2)=O)CC(=O)N(OC)C1
+98320,N1(C(C(C)OC(C)(C)C)=O)CC2CC(NC(c3coc(C(F)F)c3)=O)C1C2
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+98322,C1(NC(=O)C=CCn2cncn2)CN(C(C2CCCCS2)=O)CC2(CC2)C1
+98323,C1(C)(CNC(C(F)(F)C2(OC)CCC2)=O)CNC(=O)C1.C12CCCN1C2=O
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+98325,C(=O)(C(C)(C)CC#N)NCCCN(C(C1CN(CCC)C(=O)C1)=O)CCSCC
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+98328,C(=O)(CC(C)c1cccnc1)NCC1(NC(C(C)C)=O)CCC1
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+98330,C1(CNC(c2cc(C)n(C)n2)=O)(CO)CCCN(C(C2CCN(C)C(C)C2)=O)C1
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+98335,c1(C2CC2)ccc(NC(C2CC(CC(N3CCC(CC)(OC)C3)=O)C2)=O)c(OC)c1
+98336,N1(C(C(CC)CO)=O)CCCC(C)(NC(=O)Cc2sc(-c3nc[nH]n3)nc2C)C1
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+98338,c1(CC(=O)N(C2CN(C(=O)C=CCO)C2)C)cccc2ccccc12
+98339,N12CCCC(C1)c1cccn1C(=O)C2=O.c1(NCCC(=O)NCC#C)ccc(Cl)cc1
+98340,C1(C(N2C(C)CC2)=O)CCCC(NC(=O)COCC2CC2)C1
+98341,C1(C2(O)CCC2)(CNC(CC2(C)N(C(C=Cc3ccc(C)o3)=O)CC2)=O)CC1
+98342,CC1=NS(=O)(=O)N(C)C=C1C(=O)N1CCOc2cc(CN)ccc21
+98343,N1(C(CCCCOC)=O)CC2CC(NC(=O)Cc3ccnc(F)c3F)C2C1
+98344,CCCC(C(=O)NC(C(=O)NCCCOCC)C1CC1)NC(=O)CC
+98345,C(=O)(C(O)CC(F)(F)F)N1CCC(N(C(=O)COCCOC)CC#C)CC1
+98346,c1(OC)ccc(C(=O)C(=O)NC(C)CNC(c2cc(F)cs2)=O)cc1C(F)(F)F
+98347,Cc1nnc(Br)cc1C(N1CCCC(O)(CNC(C2CCC23CCC3)=O)C1)=O
+98348,c1(C(N2CC(CNC(C3C(C(N)=O)C3)=O)C(O)C2)=O)cn2c(n1)CCC2
+98349,N1(C(CC#C)=O)CCC2(CCCN(Cc3cc([N+](=O)[O-])ccc3C)C2)CC1
+98350,S(=O)(=O)(c1ccccc1)NCC(=O)NCC1CC(NC(=O)CCc2cccs2)C1
+98351,C(CCCCC(=O)NC(Cc1cn[nH]c1)C(N1CC2COCC2C1)=O)SC
+98352,C=CCCCCCC(=O)NCCNC(C1CNC(=O)N1C)=O
+98353,CC1CCCC(C)N1CC(=O)NC1CN(C(=O)CCc2ccn(C)c2)C1
+98354,C1(C(N2CC(N(C(c3c(C)cc(F)s3)=O)C)C2)=O)CC2(CCC2)CCO1
+98355,C1(C(=O)NCC2COCCN(C(C(C)C#N)=O)C2)C2CC3CC(C2)CC1C3
+98356,c1(SCC(=O)NCCNC(c2ccc(CF)cc2)=O)ccccc1Br
+98357,C1(C(=O)NCC2(CCNC(C(CN(C)C)N(C)C)=O)CC2)CC(=O)N(O)C1
+98358,C=CC(C)(C)CC(=O)N1CC(C(=O)NCC2(CC)CCCCCC2)C(F)C1
+98359,C=CC(CCC)CC(=O)NC1CN(C(=O)Cn2nc(C)c(C)c2C)CC(F)(F)C1
+98360,C(=O)(C(O)C1=CCCCC1)N1CC(COC)(CNC(C2CCN(C(C)=O)C2)=O)C1
+98361,C(CC1=CCN(C(c2nnc(O)nc2O)=O)CC1)NC(C(C)=CC)=O
+98362,C1(C(N(CCC(C)NC(C2N(CC)CCCC2)=O)C)=O)CCC2(CCCC2)CC1
+98363,N1(C(COCCCCC)=O)CC(NC(c2cc(C(N)=O)[nH]n2)=O)N2CCC1C2
+98364,c1(CC)cc(C(=O)NCCC2CCN(C(=O)CCC3(C)CC3)C2)c(C)o1
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+98913,N1(CCNC(c2ccc(CNC(C3(CCCC)CCC3)=O)o2)=O)CCCC(C)C1
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+98931,N1(C(C(C)S(N)(=O)=O)=O)CC(NC(=O)C(F)(F)C2CC2)CC12CCCCCC2
+98932,C(c1ccccn1)=C(C)C(=O)NC1CCC(C)(CNC(c2ccns2)=O)C1
+98933,c1(C(=O)NCCC2CC(NC(C(C)O)=O)C2)sccc1C(C)(C)C
+98934,CC1CCN(C(c2ncsc2C2CC2)=O)CC1NC(=O)CSc1cn[nH]c1
+98935,C(CC(C(C)C)(c1nnnn1CC1CCOC1)NCCc1ccc(Cl)s1)OC
+98936,N1(C(CCOCC)=O)CC2(C1)CC(=O)NC2.C1(C(COC)OC)CCCO1
+98937,C1(CCNC(c2cnn(C)c2Cl)=O)CCN(C(=O)Cc2cc[nH]c2)CCC1(F)F
+98938,c1(C(=O)NCCCCNC(C(n2ncc(C)c2)C)=O)cnc(O)cc1C
+98939,C1(C(=O)OC)CCC(F)(F)CN1N(C1CCNCCC1C)c1ccnc(OC)c1.C(C)=O
+98940,C1(CNC(C(COC)OC)=O)CCCC2(CN(C(=O)C(CC(C)C)OC)C2)O1
+98941,S(=O)(=O)(c1c[nH]ccc1=NC(C(C)(C)C)C(F)(F)F)N1CCN(C)C2C1C2
+98942,C(=O)(C1CCCn2c(C)cnc21)NCCCCC(C)NC(CN(C)CC)=O
+98943,N1(C(C(C)n2ccnc2)=O)CC2CCC(C1)N(C(=O)CCc1cc(F)ccn1)C2
+98944,N1(C(C(C)CF)=O)Cc2ccccc2CC1CNC(=O)C(c1ccccn1)O
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+98947,C1(C(=O)NC2CC(NC(Cc3ncc(C)s3)=O)C23CCC3)CC2C=CCC(C1)C2
+98948,O=C1NC(=O)C(CNC(C2CC23CC(NC(c2cocn2)=O)C3)=O)N1
+98949,C1(CNC(c2c(CC)cccn2)=O)CCN(C(=O)C(C)(C)CO)CC1C
+98950,CCC1=NOC(CC(=O)NC2(CNC(C3CCNC(=O)C3)=O)CCC2)C1
+98951,C(CC(C)NC(=O)CNC(=O)OC1CCCC1)OCC
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+98954,C1(N2C(=O)CC3(CC3)[SH]2C)CCN(C(=O)Cc2cncn2C)CC1.CC(C)C
+98955,C(=O)(CCC(C(C)O)NC1CCCN1c1cccc(Cl)c1)OC
+98956,c1(CC)conc1C(c1nnnn1C1CC(F)(F)C1)NCC(C(C)C)SC
+98957,CC1CN(C(c2cnc(C(C)(C)C)s2)=O)CCCN1C(=O)CCSC(F)(F)F
+98958,Cc1ccc(S(=O)(=O)NC(c2cccc3nnn(C(C)(C)C)c23)=O)cc1C(=O)O
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+98960,C(=O)(CCCC(C)(C)C)N1CC(C(C)C)N(C(=O)C(C)N2CCCC2)CC1
+98961,C1(Cn2c(C(=O)Sc3cccs3)ccc2)CCCN1CCSC
+98962,c1(-c2nc(C(C)Cn3cccc3)n(C(C)C)n2)ccc(N2CCOC2=O)c(F)c1
+98963,Cc1nc(Cl)nc(N2CC3CC2(CNC(=O)CC2CCC(C)(C)CO2)C3)c1[N+](=O)[O-]
+98964,Cc1c(C(=O)NC2COCC2NC(=O)Cn2cnccc2=O)[nH]c2c1CCCC2
+98965,c1(C(=O)NC2C(C)CN(C(c3cnccn3)=O)C2)nc(C2CC2)ncc1Br
+98966,C(C)(C(C(=O)NCC(Cl)=CCl)NC(=O)CC1(O)CCOC1)OC
+98967,c1(OCC)ccc(NCC(N2CC(NC(c3sccc3F)=O)CC2C)=O)cc1
+98968,c1(C(C)C)c(CNCCO)c(C#N)cn1-c1ccc(F)c(Cl)c1
+98969,CC(C)C(C)(Cc1ccccc1)C(=O)Nc1cncn1-c1ccccc1
+98970,c1(CC)cnc(C(=O)NCC(c2cccc(F)c2)NC(=O)C(=O)C(C)C)nc1
+98971,c1(N(C)C)cccc2c1CN(c1nnc(C3CC34CC4)n1CCCOC(F)F)C2